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@H](NC(=O)[C@@H](CO)NC(=O)CN)C(=O)[O-]	ZINC000001576023	397770105	/nfs/dbraw/zinc/77/01/05/397770105.db2.gz	IRJWAYCXIYUHQE-CRCLSJGQSA-N	-1	1	233.224	-2.989	40	0		BAABMM
C[C@@H](NC(=O)[C@@H](CO)NC(=O)CN)C(=O)[O-]	ZINC000001576024	397770195	/nfs/dbraw/zinc/77/01/95/397770195.db2.gz	IRJWAYCXIYUHQE-RFZPGFLSSA-N	-1	1	233.224	-2.989	40	0		BAABMM
C[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)[O-]	ZINC000001576025	383907258	/nfs/dbraw/zinc/90/72/58/383907258.db2.gz	IRJWAYCXIYUHQE-WHFBIAKZSA-N	-1	1	233.224	-2.989	40	0		BAABMM
C[C@@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)[O-]	ZINC000001576026	397770099	/nfs/dbraw/zinc/77/00/99/397770099.db2.gz	IRJWAYCXIYUHQE-UHNVWZDZSA-N	-1	1	233.224	-2.989	40	0		BAABMM
C[C@H](O)[C@H](N)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000001580037	177013075	/nfs/dbraw/zinc/01/30/75/177013075.db2.gz	XPNSAQMEAVSQRD-FFWSUHOLSA-N	-1	1	233.224	-2.989	40	0		BAABMM
C[C@H](O)[C@@H](N)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000001580039	177006813	/nfs/dbraw/zinc/00/68/13/177006813.db2.gz	XPNSAQMEAVSQRD-MHTLYPKNSA-N	-1	1	233.224	-2.989	40	0		BAABMM
C[C@@H](O)[C@@H](N)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000001580040	384409244	/nfs/dbraw/zinc/40/92/44/384409244.db2.gz	XPNSAQMEAVSQRD-CLZZGJSISA-N	-1	1	233.224	-2.989	40	0		BAABMM
CCC[C@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000001591036	383909290	/nfs/dbraw/zinc/90/92/90/383909290.db2.gz	KBDWKOAEUYNCAW-LURJTMIESA-N	-1	1	231.252	-1.569	40	0		BAABMM
Cn1c(=O)[n-]c2c1n(C)c(=O)n(C)c2=O	ZINC000001593013	344418149	/nfs/dbraw/zinc/41/81/49/344418149.db2.gz	CWENCZHQIWXCCA-UHFFFAOYSA-N	-1	1	210.193	-1.736	40	0	endogenous,in-man	BAABMM
Nc1nc2[nH]c(=O)c(CC(=O)[O-])nc2c(=O)[nH]1	ZINC000001595134	342704825	/nfs/dbraw/zinc/70/48/25/342704825.db2.gz	FJVAVKILJZVYOM-UHFFFAOYSA-N	-1	1	237.175	-1.784	40	0		BAABMM
N[C@H](CO)C(=O)NCCS(=O)(=O)[O-]	ZINC000001611164	346459772	/nfs/dbraw/zinc/45/97/72/346459772.db2.gz	ISKOYFCZVOYDNK-SCSAIBSYSA-N	-1	1	212.227	-2.690	40	0		BAABMM
C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)[O-]	ZINC000001637993	383916262	/nfs/dbraw/zinc/91/62/62/383916262.db2.gz	GGLIDLCEPDHEJO-RQJHMYQMSA-N	-1	1	243.263	-1.475	40	0		BAABMM
NCC(=O)NC1(C(=O)NCC(=O)[O-])CCCC1	ZINC000001719088	181349807	/nfs/dbraw/zinc/34/98/07/181349807.db2.gz	ICULTMGNSYCXMA-UHFFFAOYSA-N	-1	1	243.263	-1.425	40	0		BAABMM
NCC(=O)NCC(=O)NC1(C(=O)[O-])CCCC1	ZINC000001724334	181351207	/nfs/dbraw/zinc/35/12/07/181351207.db2.gz	VCDJUVVFISJIAF-UHFFFAOYSA-N	-1	1	243.263	-1.425	40	0		BAABMM
C=C(NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000001737816	187242429	/nfs/dbraw/zinc/24/24/29/187242429.db2.gz	VTRFANWKWLOXFX-UHFFFAOYSA-N	-1	1	201.182	-2.224	40	0		BAABMM
CC1(CCO)C(=O)[N-]C(=S)NC1=O	ZINC000001752135	168022855	/nfs/dbraw/zinc/02/28/55/168022855.db2.gz	WHUKMPGROUCCFU-UHFFFAOYSA-N	-1	1	202.235	-1.094	40	0		BAABMM
N[C@@H](CO)C(=O)NCCS(=O)(=O)[O-]	ZINC000002014753	346494064	/nfs/dbraw/zinc/49/40/64/346494064.db2.gz	ISKOYFCZVOYDNK-BYPYZUCNSA-N	-1	1	212.227	-2.690	40	0		BAABMM
NCC(=O)NCC(=O)NCCC(=O)[O-]	ZINC000002390904	181352282	/nfs/dbraw/zinc/35/22/82/181352282.db2.gz	CRMUXMHAUJKVRJ-UHFFFAOYSA-N	-1	1	203.198	-2.348	40	0		BAABMM
C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)[O-]	ZINC000002522559	383972069	/nfs/dbraw/zinc/97/20/69/383972069.db2.gz	PYTZFYUXZZHOAD-WHFBIAKZSA-N	-1	1	217.225	-1.961	40	0		BAABMM
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000002522600	342722424	/nfs/dbraw/zinc/72/24/24/342722424.db2.gz	GXDLGHLJTHMDII-WISUUJSJSA-N	-1	1	206.198	-2.744	40	0	endogenous,in-man	BAABMM
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000002522621	342722500	/nfs/dbraw/zinc/72/25/00/342722500.db2.gz	BWUHENPAEMNGQJ-ZDLURKLDSA-N	-1	1	247.251	-2.471	40	0	endogenous,in-man	BAABMM
CC(C)C[C@@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000002563304	398320057	/nfs/dbraw/zinc/32/00/57/398320057.db2.gz	XPJBQTCXPJNIFE-SSDOTTSWSA-N	-1	1	245.279	-1.323	40	0	in-vitro	BAABMM
CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[O-]	ZINC000002568071	188100805	/nfs/dbraw/zinc/10/08/05/188100805.db2.gz	CKHWEVXPLJBEOZ-VQVTYTSYSA-N	-1	1	218.253	-1.080	40	0	endogenous,in-man	BAABMM
C[C@H](NC(=O)CN)C(=O)NCC(=O)[O-]	ZINC000002575114	342725315	/nfs/dbraw/zinc/72/53/15/342725315.db2.gz	UGVQELHRNUDMAA-BYPYZUCNSA-N	-1	1	203.198	-2.349	40	0		BAABMM
C[C@@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000004544867	384404681	/nfs/dbraw/zinc/40/46/81/384404681.db2.gz	CCQOOWAONKGYKQ-SCSAIBSYSA-N	-1	1	203.198	-2.349	40	0		BAABMM
C[C@H](NC(=O)[C@H]1CCCN1C(=O)CN)C(=O)[O-]	ZINC000004545918	384067062	/nfs/dbraw/zinc/06/70/62/384067062.db2.gz	GGLIDLCEPDHEJO-NKWVEPMBSA-N	-1	1	243.263	-1.475	40	0		BAABMM
C[C@@H](NC(=O)[C@H]1CCCN1C(=O)CN)C(=O)[O-]	ZINC000004545919	384067733	/nfs/dbraw/zinc/06/77/33/384067733.db2.gz	GGLIDLCEPDHEJO-RNFRBKRXSA-N	-1	1	243.263	-1.475	40	0		BAABMM
Nn1c(-c2nn[n-]n2)nnc1-c1nn[nH]n1	ZINC000004771367	384080918	/nfs/dbraw/zinc/08/09/18/384080918.db2.gz	RVYZELKMNDHUHA-UHFFFAOYSA-N	-1	1	220.160	-2.648	40	0		BAABMM
NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]	ZINC000004899608	181350156	/nfs/dbraw/zinc/35/01/56/181350156.db2.gz	NSVOVKWEKGEOQB-LURJTMIESA-N	-1	1	229.236	-1.863	40	0		BAABMM
COC(=O)c1cc(O)c2c(=O)[nH]c(=O)nc-2[n-]1	ZINC000005012314	384093580	/nfs/dbraw/zinc/09/35/80/384093580.db2.gz	KPMGHUFDSAZVGQ-UHFFFAOYSA-N	-1	1	237.171	-1.309	40	0		BAABMM
OC[C@H]1O[C@H]2[N-]C(=S)O[C@@H]2[C@@H](O)[C@H]1O	ZINC000005411393	183157783	/nfs/dbraw/zinc/15/77/83/183157783.db2.gz	PZFICWFDJJJRHG-FPRJBGLDSA-N	-1	1	221.234	-2.301	40	0		BAABMM
OC[C@H]1O[C@H]2[N-]C(=S)O[C@@H]2[C@@H](O)[C@@H]1O	ZINC000005411412	183157651	/nfs/dbraw/zinc/15/76/51/183157651.db2.gz	PZFICWFDJJJRHG-VFUOTHLCSA-N	-1	1	221.234	-2.301	40	0		BAABMM
OC[C@@H]1O[C@H]2[N-]C(=S)O[C@@H]2[C@@H](O)[C@H]1O	ZINC000005411555	183132827	/nfs/dbraw/zinc/13/28/27/183132827.db2.gz	PZFICWFDJJJRHG-FQJSGBEDSA-N	-1	1	221.234	-2.301	40	0		BAABMM
OC[C@@H]1O[C@H]2[N-]C(=S)O[C@@H]2[C@@H](O)[C@@H]1O	ZINC000005411565	183132029	/nfs/dbraw/zinc/13/20/29/183132029.db2.gz	PZFICWFDJJJRHG-DSOBHZJASA-N	-1	1	221.234	-2.301	40	0		BAABMM
CS(=O)(=O)c1n[n-]c2[nH]c(=O)[nH]c(=O)c21	ZINC000005762781	384129766	/nfs/dbraw/zinc/12/97/66/384129766.db2.gz	SXSVIPUOKHLSNU-UHFFFAOYSA-N	-1	1	230.205	-1.245	40	0		BAABMM
CS(=O)(=O)c1[n-]nc2[nH]c(=O)[nH]c(=O)c21	ZINC000005762781	384129762	/nfs/dbraw/zinc/12/97/62/384129762.db2.gz	SXSVIPUOKHLSNU-UHFFFAOYSA-N	-1	1	230.205	-1.245	40	0		BAABMM
CCC[C@@H](NC(=O)CNC(=O)CN)C(=O)[O-]	ZINC000005785543	169396183	/nfs/dbraw/zinc/39/61/83/169396183.db2.gz	KBDWKOAEUYNCAW-ZCFIWIBFSA-N	-1	1	231.252	-1.569	40	0		BAABMM
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000008076550	574412767	/nfs/dbraw/zinc/41/27/67/574412767.db2.gz	QOLYAJSZHIJCTO-VQVTYTSYSA-N	-1	1	216.237	-1.230	40	0	endogenous,in-vitro	BAABMM
Cn1c2[nH]c(C(=O)[O-])nc2c(=O)n(C)c1=O	ZINC000008581213	342800898	/nfs/dbraw/zinc/80/08/98/342800898.db2.gz	CUADZKWWQWDTQE-UHFFFAOYSA-N	-1	1	224.176	-1.342	40	0		BAABMM
Nc1nc(N)c(CN2CCNC2=S)c(=O)[nH]1	ZINC000017013083	342919136	/nfs/dbraw/zinc/91/91/36/342919136.db2.gz	QGHCRSDQNIUQHZ-UHFFFAOYSA-N	-1	1	240.292	-1.376	40	0		BAABMM
O=C([O-])CNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000033902612	385269858	/nfs/dbraw/zinc/26/98/58/385269858.db2.gz	YGUYJMQMTNJNFS-LPBLVHEISA-N	-1	1	237.208	-3.695	40	0	in-man	BAABMM
O=C([O-])[C@H]1CN(C[P@@](=O)([O-])O)CC[NH2+]1	ZINC000038327482	343373663	/nfs/dbraw/zinc/37/36/63/343373663.db2.gz	ILRBBHJXTYIHTP-RXMQYKEDSA-N	-1	1	224.153	-1.520	40	0	in-vitro	BAABMM
O=C([O-])[C@@H]1CN(C[P@@](=O)([O-])O)CC[NH2+]1	ZINC000038327484	343373779	/nfs/dbraw/zinc/37/37/79/343373779.db2.gz	ILRBBHJXTYIHTP-YFKPBYRVSA-N	-1	1	224.153	-1.520	40	0	in-vitro	BAABMM
COc1cc2c(cc1OC)=C(N)[C@@H](C(=O)[O-])N=2	ZINC000039214982	347185682	/nfs/dbraw/zinc/18/56/82/347185682.db2.gz	ICBLEQAEEDQKFF-JTQLQIEISA-N	-1	1	236.227	-1.143	40	0		BAABMM
O=c1[n-]c2c([nH]c1=O)=CC1=NC=N[C@@H]1C=2	ZINC000039599905	347191681	/nfs/dbraw/zinc/19/16/81/347191681.db2.gz	AVYPYRKZNIYOSX-SCSAIBSYSA-N	-1	1	202.173	-2.511	40	0		BAABMM
O=c1[n-]c2c([nH]c1=O)=CC1=NC=N[C@H]1C=2	ZINC000039599908	347191810	/nfs/dbraw/zinc/19/18/10/347191810.db2.gz	AVYPYRKZNIYOSX-BYPYZUCNSA-N	-1	1	202.173	-2.511	40	0		BAABMM
NC(=[NH2+])N(CC(=O)[O-])C[P@](=O)([O-])O	ZINC000066339601	181187633	/nfs/dbraw/zinc/18/76/33/181187633.db2.gz	ANHXJQGWAVJYPQ-UHFFFAOYSA-N	-1	1	211.114	-1.598	40	0		BAABMM
C[N-]S(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O	ZINC000085397273	385161121	/nfs/dbraw/zinc/16/11/21/385161121.db2.gz	DLHMOORUXNFVRE-UHFFFAOYSA-N	-1	1	248.264	-2.426	40	0		BAABMM
C[C@H](O)[C@H](O)[C@@H]1C=Nc2c(nc(N)[n-]c2=O)N1	ZINC000136658286	345817825	/nfs/dbraw/zinc/81/78/25/345817825.db2.gz	RGCXAAJZQIYZBG-FKZODXBYSA-N	-1	1	239.235	-1.410	40	0		BAABMM
C[C@H](O)[C@@H](O)[C@@H]1C=Nc2c(nc(N)[n-]c2=O)N1	ZINC000136658374	345817746	/nfs/dbraw/zinc/81/77/46/345817746.db2.gz	RGCXAAJZQIYZBG-RVJQKOHUSA-N	-1	1	239.235	-1.410	40	0		BAABMM
CCOC(=O)[C@H]([NH3+])COP(=O)([O-])[O-]	ZINC000197248777	398264034	/nfs/dbraw/zinc/26/40/34/398264034.db2.gz	RUTCGGMOOOPHFE-SCSAIBSYSA-N	-1	1	213.126	-1.014	40	0		BAABMM
CCOC(=O)[C@@H]([NH3+])COP(=O)([O-])[O-]	ZINC000197248785	347566330	/nfs/dbraw/zinc/56/63/30/347566330.db2.gz	RUTCGGMOOOPHFE-BYPYZUCNSA-N	-1	1	213.126	-1.014	40	0		BAABMM
Nc1c2c(c(N)c3c1=NC(=O)C(=O)[N-]3)=NC=N2	ZINC000214657175	342839201	/nfs/dbraw/zinc/83/92/01/342839201.db2.gz	IAPYEPLZSONVAU-UHFFFAOYSA-N	-1	1	230.187	-1.758	40	0		BAABMM
c1nnn(Cc2nnn(Cc3nn[n-]n3)n2)n1	ZINC000409076721	385469163	/nfs/dbraw/zinc/46/91/63/385469163.db2.gz	BZLGCIBZHXJUFV-UHFFFAOYSA-N	-1	1	234.187	-2.731	40	0		BAABMM
COc1cc2c(cc1OC)=C(N)[C@H](C(=O)[O-])N=2	ZINC000409418944	175023607	/nfs/dbraw/zinc/02/36/07/175023607.db2.gz	ICBLEQAEEDQKFF-SNVBAGLBSA-N	-1	1	236.227	-1.143	40	0		BAABMM