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)c1cc(CN2CCOCC2)c([O-])c(CN2CCO[C@@H](C(=O)[O-])C2)c1	ZINC000736186287	599954339	/nfs/dbraw/zinc/95/43/39/599954339.db2.gz	ZYMOAYGYTFNUNG-QGZVFWFLSA-N	-2	0	378.425	0.712	20	10		GCCDRL
O=C([O-])CNC(=O)c1ccc([N-]S(=O)(=O)c2cccc3nonc32)cc1	ZINC000765032004	602195062	/nfs/dbraw/zinc/19/50/62/602195062.db2.gz	ZBVYCZNOELATDK-UHFFFAOYSA-N	-2	0	376.350	0.838	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cnn(CC(F)F)c2)ccc1[O-]	ZINC000790071786	641407492	/nfs/dbraw/zinc/40/74/92/641407492.db2.gz	QWRGANPEXAJZJY-UHFFFAOYSA-N	-2	0	396.397	0.563	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2c[nH]c(C(=O)OC)c2)ccc1[O-]	ZINC000790408417	641413887	/nfs/dbraw/zinc/41/38/87/641413887.db2.gz	YJITYYJBBRZFKH-UHFFFAOYSA-N	-2	0	389.411	0.216	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(Cl)cnc2N)ccc1[O-]	ZINC000790408259	641413909	/nfs/dbraw/zinc/41/39/09/641413909.db2.gz	VDDYVBLTTGDDFP-UHFFFAOYSA-N	-2	0	392.846	0.732	20	10		GCCDRL
O=C([O-])[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cc1ccc(O)c(O)c1	ZINC001594891455	954531693	/nfs/dbraw/zinc/53/16/93/954531693.db2.gz	VUPRHVVOMPJBQG-TVQRCGJNSA-N	-2	0	390.314	0.763	20	10		GCCDRL
O=C([O-])CCCS(=O)(=O)[N-]C(=O)c1ccc(NC(=O)C2=S=CC=C2)cc1	ZINC000739691375	600464685	/nfs/dbraw/zinc/46/46/85/600464685.db2.gz	HPYQNGVRAJFQPZ-UHFFFAOYSA-N	-2	0	396.446	0.827	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)ccc1[O-]	ZINC000790406926	641413285	/nfs/dbraw/zinc/41/32/85/641413285.db2.gz	JMZQTUMXINXYJT-UHFFFAOYSA-N	-3	0	392.436	0.861	20	10		GCCDRL
CCC[C@@H](C(=O)OCC)S(=O)(=O)[N-]c1ccc([O-])c(S(=O)(=O)NC)c1	ZINC000844665623	642406240	/nfs/dbraw/zinc/40/62/40/642406240.db2.gz	KLDJMZDZHIXTIZ-LBPRGKRZSA-N	-2	0	394.471	0.774	20	10		GCCDRL
O=C([O-])CNC(=O)Cc1ccc([N-]S(=O)(=O)c2cccc3nonc32)cc1	ZINC000833252451	602197827	/nfs/dbraw/zinc/19/78/27/602197827.db2.gz	QHXRVIGVSPPBRD-UHFFFAOYSA-N	-2	0	390.377	0.767	20	10		GCCDRL
CCn1cncc1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1	ZINC000776506081	641099095	/nfs/dbraw/zinc/09/90/95/641099095.db2.gz	NIKGFDRCDSDLMI-UHFFFAOYSA-N	-2	0	388.427	0.774	20	10		GCCDRL
CNS(=O)(=O)c1ccccc1S(=O)(=O)[N-]c1ccc(O)c(C(=O)[O-])c1	ZINC000799536283	641607678	/nfs/dbraw/zinc/60/76/78/641607678.db2.gz	PXWWNPFLZBVRHB-UHFFFAOYSA-N	-2	0	386.407	0.799	20	10		GCCDRL
Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)NCC(=O)CCC(=O)[O-])cc12	ZINC001184359330	1205908239	/nfs/dbraw/zinc/90/82/39/1205908239.db2.gz	DLNOVYNWMZDANR-UHFFFAOYSA-N	-2	0	390.392	0.789	20	10		GCCDRL
Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)N[C@@H]3SC(=O)[N-]C3=O)cc12	ZINC001184362953	1205908251	/nfs/dbraw/zinc/90/82/51/1205908251.db2.gz	XXTCWTCHCBFDSA-MRXNPFEDSA-N	-2	0	391.405	0.664	20	10		GCCDRL
C[C@H](CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1)C(=O)[O-]	ZINC000827571079	601615797	/nfs/dbraw/zinc/61/57/97/601615797.db2.gz	HTKQUUBSYGXNPC-SSDOTTSWSA-N	-2	0	380.400	0.219	20	10		GCCDRL
CCOc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(S(=O)(=O)NC)c2)cn1	ZINC000790406888	641413383	/nfs/dbraw/zinc/41/33/83/641413383.db2.gz	JFNXEOSPZCBLCO-UHFFFAOYSA-N	-2	0	387.439	0.895	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])oc2C)ccc1[O-]	ZINC000790408441	641413875	/nfs/dbraw/zinc/41/38/75/641413875.db2.gz	ZJPNGNJDBXAFHT-UHFFFAOYSA-N	-3	0	390.395	0.701	20	10		GCCDRL
Cc1c(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)cnn1C	ZINC000793389784	641470354	/nfs/dbraw/zinc/47/03/54/641470354.db2.gz	XQVVZWPOMUMYBS-UHFFFAOYSA-N	-2	0	388.427	0.599	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cccc3c2OCO3)ccc1[O-]	ZINC000800841307	642098741	/nfs/dbraw/zinc/09/87/41/642098741.db2.gz	COCJBQGHHDMSBN-UHFFFAOYSA-N	-2	0	386.407	0.830	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)ccc1[O-]	ZINC000790403826	641413210	/nfs/dbraw/zinc/41/32/10/641413210.db2.gz	AWMBLSNUZFEJCN-UHFFFAOYSA-N	-3	0	389.411	0.138	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(C(=O)OC)co2)ccc1[O-]	ZINC000790406784	641413477	/nfs/dbraw/zinc/41/34/77/641413477.db2.gz	HMKZFRIEGNOJFX-UHFFFAOYSA-N	-2	0	390.395	0.481	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cnc3onc(C)c3c2)ccc1[O-]	ZINC000790406471	1205463869	/nfs/dbraw/zinc/46/38/69/1205463869.db2.gz	PITOELYKRUOPGJ-UHFFFAOYSA-N	-2	0	398.422	0.946	20	10		GCCDRL
CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cnn(CC(=O)[O-])c2)cc1	ZINC000392187966	600676255	/nfs/dbraw/zinc/67/62/55/600676255.db2.gz	HYEFDRPGZWBTIT-UHFFFAOYSA-N	-2	0	388.427	0.530	20	10		GCCDRL
C[C@@H](CS(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1)C(=O)[O-]	ZINC000827571080	601615697	/nfs/dbraw/zinc/61/56/97/601615697.db2.gz	HTKQUUBSYGXNPC-ZETCQYMHSA-N	-2	0	380.400	0.219	20	10		GCCDRL
Cc1cnn(C)c1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1	ZINC000794762354	641496955	/nfs/dbraw/zinc/49/69/55/641496955.db2.gz	LHAGUNWUVVWLID-UHFFFAOYSA-N	-2	0	388.427	0.599	20	10		GCCDRL
O=C([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cc1ccc(O)c(O)c1	ZINC001594891444	954530968	/nfs/dbraw/zinc/53/09/68/954530968.db2.gz	VUPRHVVOMPJBQG-RNCFNFMXSA-N	-2	0	390.314	0.763	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)ccc1[O-]	ZINC000790407324	641413393	/nfs/dbraw/zinc/41/33/93/641413393.db2.gz	KPVZUWTXINMJMI-UHFFFAOYSA-N	-3	0	375.384	0.127	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cccc3nonc32)ccc1[O-]	ZINC000790407551	641413952	/nfs/dbraw/zinc/41/39/52/641413952.db2.gz	NENKZYRMJQGVQA-UHFFFAOYSA-N	-2	0	384.395	0.637	20	10		GCCDRL
O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cc1ccc(O)c(O)c1	ZINC001594891441	954531076	/nfs/dbraw/zinc/53/10/76/954531076.db2.gz	VUPRHVVOMPJBQG-NOZJJQNGSA-N	-2	0	390.314	0.763	20	10		GCCDRL
Cc1nn(C)cc1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1	ZINC000806634286	641652003	/nfs/dbraw/zinc/65/20/03/641652003.db2.gz	JKYVNCKKNUPTJX-UHFFFAOYSA-N	-2	0	388.427	0.599	20	10		GCCDRL
CC(=O)c1cc(CN2CCOCC2)c([O-])c(CN2CCO[C@H](C(=O)[O-])C2)c1	ZINC000736186284	599954428	/nfs/dbraw/zinc/95/44/28/599954428.db2.gz	ZYMOAYGYTFNUNG-KRWDZBQOSA-N	-2	0	378.425	0.712	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cnc(Cl)n2C)ccc1[O-]	ZINC000790404506	641413280	/nfs/dbraw/zinc/41/32/80/641413280.db2.gz	DPHMOYXEQAJYEB-UHFFFAOYSA-N	-2	0	380.835	0.488	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ncn(C)c2Cl)ccc1[O-]	ZINC000790405353	641413361	/nfs/dbraw/zinc/41/33/61/641413361.db2.gz	JHJNGVHMIOKAEU-UHFFFAOYSA-N	-2	0	380.835	0.488	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2c[nH]c3ncccc23)ccc1[O-]	ZINC000790405409	641413418	/nfs/dbraw/zinc/41/34/18/641413418.db2.gz	KDKLBUGLHWSDOT-UHFFFAOYSA-N	-2	0	382.423	0.977	20	10		GCCDRL
CNS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])oc2C)cc1	ZINC000797431799	641569765	/nfs/dbraw/zinc/56/97/65/641569765.db2.gz	YSTJVMILXVWJKT-UHFFFAOYSA-N	-2	0	389.411	0.963	20	10		GCCDRL
Cc1n[nH]c(C)c1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1	ZINC000728015601	642074340	/nfs/dbraw/zinc/07/43/40/642074340.db2.gz	SSTDQOINALWORJ-UHFFFAOYSA-N	-2	0	388.427	0.897	20	10		GCCDRL
O=C([O-])[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)Cc1ccc(O)c(O)c1	ZINC001594891458	954531376	/nfs/dbraw/zinc/53/13/76/954531376.db2.gz	VUPRHVVOMPJBQG-ZANVPECISA-N	-2	0	390.314	0.763	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cn(CC(C)C)cn2)ccc1[O-]	ZINC000790406881	641413465	/nfs/dbraw/zinc/41/34/65/641413465.db2.gz	IWOMCKJWYSTPLD-UHFFFAOYSA-N	-2	0	388.471	0.954	20	10		GCCDRL
CCC[C@H](C(=O)OCC)S(=O)(=O)[N-]c1ccc([O-])c(S(=O)(=O)NC)c1	ZINC000844665622	642406143	/nfs/dbraw/zinc/40/61/43/642406143.db2.gz	KLDJMZDZHIXTIZ-GFCCVEGCSA-N	-2	0	394.471	0.774	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cccc3c2COC3=O)ccc1[O-]	ZINC000790406224	1205463696	/nfs/dbraw/zinc/46/36/96/1205463696.db2.gz	FAVSCVJZNCVFRY-UHFFFAOYSA-N	-2	0	398.418	0.772	20	10		GCCDRL
CCn1nccc1S(=O)(=O)[N-]c1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1	ZINC000769873320	640788344	/nfs/dbraw/zinc/78/83/44/640788344.db2.gz	RMIZZJDGFMQNIQ-UHFFFAOYSA-N	-2	0	388.427	0.774	20	10		GCCDRL
CCn1cc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)cn1	ZINC000728015247	642074559	/nfs/dbraw/zinc/07/45/59/642074559.db2.gz	NFVWFTWTLOHQEJ-UHFFFAOYSA-N	-2	0	388.427	0.774	20	10		GCCDRL
CNS(=O)(=O)c1cc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)ccc1[O-]	ZINC000790404595	641413266	/nfs/dbraw/zinc/41/32/66/641413266.db2.gz	FOYSVAIIZXZJBJ-UHFFFAOYSA-N	-2	0	386.407	0.799	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cn(C)c(Cl)n2)ccc1[O-]	ZINC000790407039	641413308	/nfs/dbraw/zinc/41/33/08/641413308.db2.gz	QWKSFSPLKBBZAM-UHFFFAOYSA-N	-2	0	380.835	0.488	20	10		GCCDRL
CCn1nc(C)c(S(=O)(=O)[N-]c2ccc([O-])c(S(=O)(=O)NC)c2)c1C	ZINC000790406736	641413454	/nfs/dbraw/zinc/41/34/54/641413454.db2.gz	GDJDYIFABFGCHS-UHFFFAOYSA-N	-2	0	388.471	0.934	20	10		GCCDRL
O=C([O-])c1cc(C(=O)NCC(=O)c2ccc(O)c(O)c2)cc(S(=O)(=O)[O-])c1	ZINC001189933875	1206022899	/nfs/dbraw/zinc/02/28/99/1206022899.db2.gz	OBOFHIXJDAZRHT-UHFFFAOYSA-N	-2	0	395.345	0.655	20	10		GCCDRL
CCn1cnc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)c1	ZINC000753082034	640420961	/nfs/dbraw/zinc/42/09/61/640420961.db2.gz	XBOKXUUMDQRQBP-UHFFFAOYSA-N	-2	0	388.427	0.774	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(OC)ccc2O)ccc1[O-]	ZINC000790404053	641413432	/nfs/dbraw/zinc/41/34/32/641413432.db2.gz	DDUBFLYWVJQBGY-UHFFFAOYSA-N	-2	0	388.423	0.815	20	10		GCCDRL
Cn1nnnc1CNC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O	ZINC000789913804	1205451051	/nfs/dbraw/zinc/45/10/51/1205451051.db2.gz	YGLPFAYBMVLJDE-UHFFFAOYSA-N	-2	0	394.438	0.708	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C(=O)OC)o2)ccc1[O-]	ZINC000790406311	641413321	/nfs/dbraw/zinc/41/33/21/641413321.db2.gz	NUWSBPPZCMCNGA-UHFFFAOYSA-N	-2	0	390.395	0.481	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cn3c(n2)CCCC3)ccc1[O-]	ZINC000377022990	530820811	/nfs/dbraw/zinc/82/08/11/530820811.db2.gz	KCWRUUWEOMOBOC-UHFFFAOYSA-N	-2	0	386.455	0.634	20	10		GCCDRL
CNS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)ccc1[O-]	ZINC000790408323	641413897	/nfs/dbraw/zinc/41/38/97/641413897.db2.gz	WCKQWYYERZKSNS-UHFFFAOYSA-N	-2	0	386.407	0.799	20	10		GCCDRL
CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2csc(C(=O)[O-])c2)ccc1[O-]	ZINC000790408160	641413964	/nfs/dbraw/zinc/41/39/64/641413964.db2.gz	WNEUBWOPKXVDLC-UHFFFAOYSA-N	-3	0	392.436	0.861	20	10		GCCDRL
Cc1nc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)cn1C	ZINC000728015864	639949268	/nfs/dbraw/zinc/94/92/68/639949268.db2.gz	YGVGWAFNXXFTNV-UHFFFAOYSA-N	-2	0	388.427	0.599	20	10		GCCDRL
CCOC(=O)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])cn1C	ZINC000806632083	1205561225	/nfs/dbraw/zinc/56/12/25/1205561225.db2.gz	DXTCVMPMYHXSDE-UHFFFAOYSA-N	-2	0	396.377	0.976	20	10		GCCDRL
Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)N[C@H]3SC(=O)[N-]C3=O)cc12	ZINC001184362952	1205908058	/nfs/dbraw/zinc/90/80/58/1205908058.db2.gz	XXTCWTCHCBFDSA-INIZCTEOSA-N	-2	0	391.405	0.664	20	10		GCCDRL