smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000019636136	569324170	/nfs/dbraw/zinc/32/41/70/569324170.db2.gz	BIUCTEMDJOIAES-NTEUORMPSA-N	1	0	442.519	4.569	40	5		IJBBRO
C[C@@H]1C[N+](Cc2ccccc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1	ZINC000036631458	556599339	/nfs/dbraw/zinc/59/93/39/556599339.db2.gz	NECWCHVSDQSFPJ-NOTUOJBMSA-N	1	0	432.584	4.918	40	5		IJBBRO
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(F)cc1	ZINC000016214654	568872972	/nfs/dbraw/zinc/87/29/72/568872972.db2.gz	OBXACMNPBXHDJB-UHFFFAOYSA-N	1	0	425.460	4.523	40	5		IJBBRO
Cc1ccc(S[C@]2(C[NH+]3CCCCC3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1	ZINC000016310859	568876713	/nfs/dbraw/zinc/87/67/13/568876713.db2.gz	LEJWKCQVRFPBQJ-HSZRJFAPSA-N	1	0	426.538	4.804	40	5		IJBBRO
CC[N+](CC)(CC)CCN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12	ZINC000004705792	556006957	/nfs/dbraw/zinc/00/69/57/556006957.db2.gz	JVQTZEAYDQOSMZ-NRWODLGLSA-N	1	0	431.685	4.973	40	5		IJBBRO
CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccs1	ZINC000022076349	569402378	/nfs/dbraw/zinc/40/23/78/569402378.db2.gz	LKGCBDCWDYBBNK-UHFFFAOYSA-N	1	0	427.526	4.836	40	5		IJBBRO
CC[N+](CC)(CC)CCN1C(=O)CC[C@]2(C)C1=CC[C@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12	ZINC000004705791	556006900	/nfs/dbraw/zinc/00/69/00/556006900.db2.gz	JVQTZEAYDQOSMZ-HDGFEWIESA-N	1	0	431.685	4.973	40	5		IJBBRO
CC[N+](CC)(Cc1ccc([N+](=O)[O-])cc1)C[C@H](O)COc1ccc(OC)cc1C(C)(C)C	ZINC000226071503	556683630	/nfs/dbraw/zinc/68/36/30/556683630.db2.gz	LTFZUMFYCFMQQF-NRFANRHFSA-N	1	0	445.580	4.697	40	5		IJBBRO
CC[N+](CC)(CC)CCN1C(=O)CC[C@]2(C)C1=CC[C@@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12	ZINC000004705793	556006955	/nfs/dbraw/zinc/00/69/55/556006955.db2.gz	JVQTZEAYDQOSMZ-XNQZQSBYSA-N	1	0	431.685	4.973	40	5		IJBBRO
Cc1cc2c(c([N+](=O)[O-])c1)OC[C@@](Cc1ccc(Cl)cc1)(C[NH+]1CCCCC1)C2=O	ZINC000016284110	568875322	/nfs/dbraw/zinc/87/53/22/568875322.db2.gz	OGMNVPGKWIAGQD-HSZRJFAPSA-N	1	0	428.916	4.847	40	5		IJBBRO
C[C@@H]1C[N@@+](Cc2ccccc2)(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)O1	ZINC000245229101	556809045	/nfs/dbraw/zinc/80/90/45/556809045.db2.gz	NECWCHVSDQSFPJ-IWKPIMAESA-N	1	0	432.584	4.918	40	5		IJBBRO
COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccc(F)cc1	ZINC000016228220	568873856	/nfs/dbraw/zinc/87/38/56/568873856.db2.gz	NLMATXCYEJVRFA-UHFFFAOYSA-N	1	0	425.460	4.523	40	5		IJBBRO
O=C(Nc1ccc(OCC[NH+]2CCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCCC1	ZINC000225536876	569403691	/nfs/dbraw/zinc/40/36/91/569403691.db2.gz	IXDSOJXXTBQMFV-UHFFFAOYSA-N	1	0	437.540	4.910	40	5		IJBBRO
O=C(Nc1ccc(OCC[NH+]2CCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	ZINC000225506463	569304922	/nfs/dbraw/zinc/30/49/22/569304922.db2.gz	WZGAGEHPUKSOGH-UHFFFAOYSA-N	1	0	437.540	4.910	40	5		IJBBRO
CC[NH+](CC)CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1	ZINC000225506361	569304945	/nfs/dbraw/zinc/30/49/45/569304945.db2.gz	UESBZBUGCLMCGK-UHFFFAOYSA-N	1	0	425.529	4.766	40	5		IJBBRO
O=C(Nc1ccc(OCCC[NH+]2CCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	ZINC000225507018	569304970	/nfs/dbraw/zinc/30/49/70/569304970.db2.gz	MMEPBKISQSREKR-UHFFFAOYSA-N	1	0	437.540	4.910	40	5		IJBBRO
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H](O)[C@H]4C[C@H](O)CC[C@]54C)[C@@H]3C[N+]2(C)C1	ZINC000070691822	568918274	/nfs/dbraw/zinc/91/82/74/568918274.db2.gz	DRDMQVSMQHFVGE-AKBIWCHUSA-N	1	0	430.697	4.708	40	5		IJBBRO
CC[N+](CC)(CC)CCN1C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@H]3CC[C@@](C)(O)[C@]3(C)CC[C@@H]12	ZINC000004705794	556006859	/nfs/dbraw/zinc/00/68/59/556006859.db2.gz	JVQTZEAYDQOSMZ-NSLDZCFVSA-N	1	0	431.685	4.973	40	5		IJBBRO
CC[N+](CC)(Cc1ccc([N+](=O)[O-])cc1)C[C@@H](O)COc1ccc(OC)cc1C(C)(C)C	ZINC000226071494	556683673	/nfs/dbraw/zinc/68/36/73/556683673.db2.gz	LTFZUMFYCFMQQF-OAQYLSRUSA-N	1	0	445.580	4.697	40	5		IJBBRO
Cc1ccc(OC[C@@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCC2)c(C(C)(C)C)c1	ZINC000226071750	556683687	/nfs/dbraw/zinc/68/36/87/556683687.db2.gz	MFRPAURBQGWJSB-QFIPXVFZSA-N	1	0	427.565	4.751	40	5		IJBBRO
C[C@H]1C[N+](Cc2ccccc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)O1	ZINC000036631457	556599337	/nfs/dbraw/zinc/59/93/37/556599337.db2.gz	NECWCHVSDQSFPJ-WCYRKSIYSA-N	1	0	432.584	4.918	40	5		IJBBRO
C[C@@H]1C[N@@+](Cc2ccccc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)O1	ZINC000245229102	556809047	/nfs/dbraw/zinc/80/90/47/556809047.db2.gz	NECWCHVSDQSFPJ-OMPRRPFKSA-N	1	0	432.584	4.918	40	5		IJBBRO
COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1F	ZINC000016228291	568873870	/nfs/dbraw/zinc/87/38/70/568873870.db2.gz	HZTQYBJERTUVAB-UHFFFAOYSA-N	1	0	425.460	4.523	40	5		IJBBRO
CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCC	ZINC000016688380	568938138	/nfs/dbraw/zinc/93/81/38/568938138.db2.gz	CYRUAXPTFQXJKU-UHFFFAOYSA-N	1	0	428.316	4.901	40	5		IJBBRO
Cc1ccc(OC[C@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCC2)c(C(C)(C)C)c1	ZINC000226071758	556683713	/nfs/dbraw/zinc/68/37/13/556683713.db2.gz	MFRPAURBQGWJSB-JOCHJYFZSA-N	1	0	427.565	4.751	40	5		IJBBRO
C[C@@H]1[C@H]2CC[C@@H]3[C@@H](C[C@H]4[C@@H]3C[C@H](O)[C@H]3C[C@@H](O)CC[C@]43C)[C@H]2C[N+]2(C)C[C@@H](C)CC[C@@H]12	ZINC000103629173	557317368	/nfs/dbraw/zinc/31/73/68/557317368.db2.gz	DRDMQVSMQHFVGE-MXUKNBGXSA-N	1	0	430.697	4.708	40	5		IJBBRO
CCOc1ccc(Br)cc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1Cl	ZINC000016692352	568938180	/nfs/dbraw/zinc/93/81/80/568938180.db2.gz	FRWPYLDBZHNHFP-UHFFFAOYSA-N	1	0	428.714	4.611	40	5		IJBBRO
C[C@@H]1C[N+](Cc2ccccc2)(C[C@H](O)COc2ccc(-c3ccccc3)cc2)C[C@H](C)O1	ZINC000036631456	556599319	/nfs/dbraw/zinc/59/93/19/556599319.db2.gz	NECWCHVSDQSFPJ-VDCGUBKVSA-N	1	0	432.584	4.918	40	5		IJBBRO
Cc1cc2c(c([N+](=O)[O-])c1)OC[C@](Cc1ccc(Cl)cc1)(C[NH+]1CCCCC1)C2=O	ZINC000016284112	568875283	/nfs/dbraw/zinc/87/52/83/568875283.db2.gz	OGMNVPGKWIAGQD-QHCPKHFHSA-N	1	0	428.916	4.847	40	5		IJBBRO
O=[N+]([O-])c1ccc(C[N+]2(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)CCCC2)cc1	ZINC000226072147	556683695	/nfs/dbraw/zinc/68/36/95/556683695.db2.gz	TYRBZMYNIYMAED-RUZDIDTESA-N	1	0	433.528	4.812	40	5		IJBBRO
C[C@@H]1[C@H]2CC[C@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]3[C@@H]2C[N+]2(C)C[C@@H](C)CC[C@@H]12	ZINC000103629167	557317392	/nfs/dbraw/zinc/31/73/92/557317392.db2.gz	DRDMQVSMQHFVGE-MBHLXIBLSA-N	1	0	430.697	4.708	40	5		IJBBRO
CCOC(=O)c1ccc(-c2ccc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1	ZINC000022076222	556842812	/nfs/dbraw/zinc/84/28/12/556842812.db2.gz	ALMUEAVJOKLJSV-UHFFFAOYSA-N	1	0	443.887	4.887	40	5		IJBBRO
C[C@@H]1C[N+](Cc2ccccc2)(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1	ZINC000226701278	556808786	/nfs/dbraw/zinc/80/87/86/556808786.db2.gz	NECWCHVSDQSFPJ-AZSVPQILSA-N	1	0	432.584	4.918	40	5		IJBBRO
O=[N+]([O-])c1ccc(C[N+]2(C[C@H](O)COc3ccc(-c4ccccc4)cc3)CCCC2)cc1	ZINC000226072154	556683657	/nfs/dbraw/zinc/68/36/57/556683657.db2.gz	TYRBZMYNIYMAED-VWLOTQADSA-N	1	0	433.528	4.812	40	5		IJBBRO
C[NH+](C)CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1	ZINC000225537345	569403699	/nfs/dbraw/zinc/40/36/99/569403699.db2.gz	UTLIRYVQFNNQJZ-UHFFFAOYSA-N	1	0	425.529	4.766	40	5		IJBBRO
O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2	ZINC000408611611	557421876	/nfs/dbraw/zinc/42/18/76/557421876.db2.gz	UKSOKTXADVEONB-UHFFFAOYSA-N	1	0	427.932	4.767	40	5		IJBBRO
Cc1ccc(S[C@@]2(C[NH+]3CCCCC3)COc3c(cc(C)cc3[N+](=O)[O-])C2=O)cc1	ZINC000016310855	568876609	/nfs/dbraw/zinc/87/66/09/568876609.db2.gz	LEJWKCQVRFPBQJ-QHCPKHFHSA-N	1	0	426.538	4.804	40	5		IJBBRO
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2	ZINC000408607310	557421381	/nfs/dbraw/zinc/42/13/81/557421381.db2.gz	KTQDXBNLMMYMCO-UHFFFAOYSA-N	1	0	427.932	4.767	40	5		IJBBRO
CN(C)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1	ZINC000101428521	557284892	/nfs/dbraw/zinc/28/48/92/557284892.db2.gz	IFQNBHBBOAETHC-STZFKDTASA-N	1	0	448.504	4.688	40	5		IJBBRO
O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC2(CC1)CC[NH+](Cc1ccccc1)CC2	ZINC000408608003	557421606	/nfs/dbraw/zinc/42/16/06/557421606.db2.gz	LMXQKCZKACOFIB-UHFFFAOYSA-N	1	0	427.932	4.767	40	5		IJBBRO
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1F	ZINC000016214948	568872990	/nfs/dbraw/zinc/87/29/90/568872990.db2.gz	WPBJOEMRJGASNH-UHFFFAOYSA-N	1	0	425.460	4.523	40	5		IJBBRO
C[N+]1(Cc2ccc3ccccc3c2OC(=O)c2ccc(Br)cc2)CCOCC1	ZINC000000856049	556722358	/nfs/dbraw/zinc/72/23/58/556722358.db2.gz	IKCYZWRAMBOTBK-UHFFFAOYSA-N	1	0	441.345	4.798	40	5		IJBBRO