smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC[C@H](N[C@H](C)[C@@H]1CCCO1)c1cccc([N+](=O)[O-])c1	ZINC000020208937	171073517	/nfs/dbraw/zinc/07/35/17/171073517.db2.gz	IPHXRGAGQVDQLC-KCXAZCMYSA-N	0	3	292.379	3.593	10	5		CHBEHN
C[C@@H](CNc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCC1	ZINC000038029374	174019860	/nfs/dbraw/zinc/01/98/60/174019860.db2.gz	DEYQKSAQUZWSMN-NSHDSACASA-N	0	3	297.786	3.535	10	5		CHBEHN
C[C@@H](N)c1c(F)cccc1Sc1ccc([N+](=O)[O-])cc1	ZINC000035286608	172104742	/nfs/dbraw/zinc/10/47/42/172104742.db2.gz	UPVTWDFCCZAMLV-SECBINFHSA-N	0	3	292.335	3.905	10	5		CHBEHN
O=[N+]([O-])c1ccc(F)cc1CNC1CCCCCC1	ZINC000035308213	172121524	/nfs/dbraw/zinc/12/15/24/172121524.db2.gz	JELUTLJJGOVUGR-UHFFFAOYSA-N	0	3	266.316	3.546	10	5		CHBEHN
C[C@@H](N[C@H]1C[C@@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000044674739	330331784	/nfs/dbraw/zinc/33/17/84/330331784.db2.gz	SPORMIBUECNTQT-JLZZUVOBSA-N	0	3	282.343	3.802	10	5		CHBEHN
CCC[C@@H]1C[C@H]1NCc1ccc([N+](=O)[O-])cc1Cl	ZINC000230144317	333314800	/nfs/dbraw/zinc/31/48/00/333314800.db2.gz	MHKODQPQQYMERK-NOZJJQNGSA-N	0	3	268.744	3.526	10	5		CHBEHN
C[C@H](N[C@H]1C[C@H]1c1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000251256869	334358949	/nfs/dbraw/zinc/35/89/49/334358949.db2.gz	KIDHNYGTDHTDTG-RCBQFDQVSA-N	0	3	282.343	3.802	10	5		CHBEHN
CCC[C@@H]1C[C@H]1N[C@@H](C)c1ccc(C)c([N+](=O)[O-])c1	ZINC000222153648	262288479	/nfs/dbraw/zinc/28/84/79/262288479.db2.gz	GLBANSMWBGYTQW-IACUBPJLSA-N	0	3	262.353	3.742	10	5		CHBEHN
C[C@H](N[C@H]1C[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000044674958	330331821	/nfs/dbraw/zinc/33/18/21/330331821.db2.gz	RWLUEYIEXZFLID-VUCTXSBTSA-N	0	3	282.343	3.802	10	5		CHBEHN
O=[N+]([O-])c1cc(Cl)ccc1CNC1CCCCC1	ZINC000050442996	527332971	/nfs/dbraw/zinc/33/29/71/527332971.db2.gz	MSAGVFSQQXUXEZ-UHFFFAOYSA-N	0	3	268.744	3.671	10	5		CHBEHN
O=[N+]([O-])c1cccc(Cl)c1CNC[C@@H]1CC=CCC1	ZINC000104320022	185967733	/nfs/dbraw/zinc/96/77/33/185967733.db2.gz	IBNPNJDEZDXNDC-LLVKDONJSA-N	0	3	280.755	3.694	10	5		CHBEHN
C[C@H](N[C@H]1C[C@@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000044674737	330331753	/nfs/dbraw/zinc/33/17/53/330331753.db2.gz	SPORMIBUECNTQT-VUCTXSBTSA-N	0	3	282.343	3.802	10	5		CHBEHN
C[C@H](N[C@@H]1C[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000044674954	330331718	/nfs/dbraw/zinc/33/17/18/330331718.db2.gz	RWLUEYIEXZFLID-JCURWCKSSA-N	0	3	282.343	3.802	10	5		CHBEHN
CN[C@@H](C)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	ZINC000052924633	522330403	/nfs/dbraw/zinc/33/04/03/522330403.db2.gz	CISBPLYDDAPHHV-QMMMGPOBSA-N	0	3	280.711	3.789	10	5		CHBEHN
CCC[C@H](N[C@H](C)[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1	ZINC000248528089	334304790	/nfs/dbraw/zinc/30/47/90/334304790.db2.gz	IPHXRGAGQVDQLC-UHOFOFEASA-N	0	3	292.379	3.593	10	5		CHBEHN
CC(C)CCCN[C@H](C)c1ccccc1[N+](=O)[O-]	ZINC000038093556	174107492	/nfs/dbraw/zinc/10/74/92/174107492.db2.gz	GVQFFRBAPLCTLC-GFCCVEGCSA-N	0	3	250.342	3.682	10	5		CHBEHN
C[C@@H]1C[C@@H]1N[C@@H](c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000180436735	260101667	/nfs/dbraw/zinc/10/16/67/260101667.db2.gz	XIICVTYFCJKPMT-DQYPLSBCSA-N	0	3	282.343	3.682	10	5		CHBEHN
C[C@@H]1C[C@H]1N[C@@H](c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000180436774	260101861	/nfs/dbraw/zinc/10/18/61/260101861.db2.gz	XIICVTYFCJKPMT-JLZZUVOBSA-N	0	3	282.343	3.682	10	5		CHBEHN
C[C@@H]1C[C@H]1N[C@H](c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000246043385	334228609	/nfs/dbraw/zinc/22/86/09/334228609.db2.gz	XIICVTYFCJKPMT-CSMYWGQOSA-N	0	3	282.343	3.682	10	5		CHBEHN
C[C@H](CNc1ccc([N+](=O)[O-])cc1Cl)N1CCCCC1	ZINC000038029319	174019738	/nfs/dbraw/zinc/01/97/38/174019738.db2.gz	DJVWQHWLYHUUJD-LLVKDONJSA-N	0	3	297.786	3.535	10	5		CHBEHN
C[C@@H](NCCCc1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000020526146	262246344	/nfs/dbraw/zinc/24/63/44/262246344.db2.gz	OGLIVQKIICLUDA-CQSZACIVSA-N	0	3	284.359	3.878	10	5		CHBEHN
C[C@@H](NC[C@H]1Cc2ccccc21)c1ccccc1[N+](=O)[O-]	ZINC000037565808	333535180	/nfs/dbraw/zinc/53/51/80/333535180.db2.gz	PXEHTCICHFMJGG-TZMCWYRMSA-N	0	3	282.343	3.585	10	5		CHBEHN
CCC[C@H](N[C@@H](C)[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1	ZINC000248528093	334304834	/nfs/dbraw/zinc/30/48/34/334304834.db2.gz	IPHXRGAGQVDQLC-VBNZEHGJSA-N	0	3	292.379	3.593	10	5		CHBEHN
C[C@H](N[C@@H]1C[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000251562586	334364499	/nfs/dbraw/zinc/36/44/99/334364499.db2.gz	SPORMIBUECNTQT-AFAVFJNCSA-N	0	3	282.343	3.802	10	5		CHBEHN
CCCCCNCc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000050443043	520227052	/nfs/dbraw/zinc/22/70/52/520227052.db2.gz	ATIJCTCWIPBWIV-UHFFFAOYSA-N	0	3	256.733	3.528	10	5		CHBEHN
CN[C@H](C)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	ZINC000052924634	522445765	/nfs/dbraw/zinc/44/57/65/522445765.db2.gz	CISBPLYDDAPHHV-MRVPVSSYSA-N	0	3	280.711	3.789	10	5		CHBEHN
CCC[C@H](C)NCc1c(Cl)cccc1[N+](=O)[O-]	ZINC000104317526	185966550	/nfs/dbraw/zinc/96/65/50/185966550.db2.gz	AEZPECFJMWWYCM-VIFPVBQESA-N	0	3	256.733	3.526	10	5		CHBEHN
C[C@@H](N)c1c(F)cccc1Sc1ccccc1[N+](=O)[O-]	ZINC000035286834	172105412	/nfs/dbraw/zinc/10/54/12/172105412.db2.gz	VYECHHCLCCDUTC-SECBINFHSA-N	0	3	292.335	3.905	10	5		CHBEHN
CC[C@H](N[C@@H]1CC[C@@H]1SC)c1cccc([N+](=O)[O-])c1	ZINC000361945905	266907818	/nfs/dbraw/zinc/90/78/18/266907818.db2.gz	NJXUKABBYFSMEQ-MJBXVCDLSA-N	0	3	280.393	3.530	10	5		CHBEHN
CC[C@H](NCc1ccc([N+](=O)[O-])o1)C1CCCCC1	ZINC000052335911	522651817	/nfs/dbraw/zinc/65/18/17/522651817.db2.gz	IDYKJCXERMTNHP-ZDUSSCGKSA-N	0	3	266.341	3.636	10	5		CHBEHN
CC1(CNCc2cc([N+](=O)[O-])ccc2Cl)CCCC1	ZINC000104437690	186002050	/nfs/dbraw/zinc/00/20/50/186002050.db2.gz	WIXUZQMUVFELBM-UHFFFAOYSA-N	0	3	282.771	3.918	10	5		CHBEHN
CC[C@@H](NCc1ccc([N+](=O)[O-])o1)C1CCCCC1	ZINC000052335913	522876752	/nfs/dbraw/zinc/87/67/52/522876752.db2.gz	IDYKJCXERMTNHP-CYBMUJFWSA-N	0	3	266.341	3.636	10	5		CHBEHN
Cc1ccccc1[C@H](C)NCc1ccc([N+](=O)[O-])c(F)c1	ZINC000094773540	525416916	/nfs/dbraw/zinc/41/69/16/525416916.db2.gz	VUMPHADJTULRQL-LBPRGKRZSA-N	0	3	288.322	3.893	10	5		CHBEHN
CCCn1ccc(CN[C@@H](C)c2cccc([N+](=O)[O-])c2)c1	ZINC000091012390	260264727	/nfs/dbraw/zinc/26/47/27/260264727.db2.gz	BDIBKMANDFXHEJ-ZDUSSCGKSA-N	0	3	287.363	3.657	10	5		CHBEHN
C[C@H](NCCc1ccccc1F)c1ccccc1[N+](=O)[O-]	ZINC000020526004	262244861	/nfs/dbraw/zinc/24/48/61/262244861.db2.gz	RWUQAINOKIUBNW-LBPRGKRZSA-N	0	3	288.322	3.627	10	5		CHBEHN
C[C@@H]1C[C@@H]1N[C@H](c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000246043392	334228667	/nfs/dbraw/zinc/22/86/67/334228667.db2.gz	XIICVTYFCJKPMT-OAUYIBNBSA-N	0	3	282.343	3.682	10	5		CHBEHN
O=c1cc(CN2CCCCC2)c2c(ccc3ccccc32)o1	ZINC000006476683	170204512	/nfs/dbraw/zinc/20/45/12/170204512.db2.gz	ICNCHTBKXPAWRE-UHFFFAOYSA-N	0	3	293.366	3.932	10	5		CHBEHN
CCCCCCN[C@H](C)c1ccccc1[N+](=O)[O-]	ZINC000020526225	171239418	/nfs/dbraw/zinc/23/94/18/171239418.db2.gz	OEEOEXQBLBWFKH-GFCCVEGCSA-N	0	3	250.342	3.826	10	5		CHBEHN
C[C@@H](CN(C)Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1	ZINC000301984757	261345222	/nfs/dbraw/zinc/34/52/22/261345222.db2.gz	CEOBQYQQYWOYDH-AWEZNQCLSA-N	0	3	299.374	3.527	10	5		CHBEHN
C[C@H](N[C@@H]1C[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000251558750	334364173	/nfs/dbraw/zinc/36/41/73/334364173.db2.gz	RWLUEYIEXZFLID-AFAVFJNCSA-N	0	3	282.343	3.802	10	5		CHBEHN
O=[N+]([O-])c1cc(Cl)ccc1CNCC1CCCC1	ZINC000050443372	527332363	/nfs/dbraw/zinc/33/23/63/527332363.db2.gz	HUXROYQLWIQJEM-UHFFFAOYSA-N	0	3	268.744	3.528	10	5		CHBEHN
CC1CCC(CCNCc2ccccc2[N+](=O)[O-])CC1	ZINC000071029699	567890882	/nfs/dbraw/zinc/89/08/82/567890882.db2.gz	LEXBZPCBNQVBBF-UHFFFAOYSA-N	0	3	276.380	3.901	10	5		CHBEHN
CCCn1ccc(CN[C@H](C)c2cccc([N+](=O)[O-])c2)c1	ZINC000091012392	260264626	/nfs/dbraw/zinc/26/46/26/260264626.db2.gz	BDIBKMANDFXHEJ-CYBMUJFWSA-N	0	3	287.363	3.657	10	5		CHBEHN
C[C@@H](N[C@H]1C[C@@H]1c1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000044674863	330331778	/nfs/dbraw/zinc/33/17/78/330331778.db2.gz	KIDHNYGTDHTDTG-WQVCFCJDSA-N	0	3	282.343	3.802	10	5		CHBEHN
O=[N+]([O-])c1cc(Cl)ccc1CNCCc1cccs1	ZINC000050443203	527332045	/nfs/dbraw/zinc/33/20/45/527332045.db2.gz	HJAHESOXQGJQEC-UHFFFAOYSA-N	0	3	296.779	3.642	10	5		CHBEHN
C[C@@H](NCC1=CCCCC1)c1ccccc1[N+](=O)[O-]	ZINC000379591650	330137774	/nfs/dbraw/zinc/13/77/74/330137774.db2.gz	XQYOPJFFTYXNPV-GFCCVEGCSA-N	0	3	260.337	3.746	10	5		CHBEHN
C[C@H](N[C@@H]1C[C@@H]1c1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000044674858	330331714	/nfs/dbraw/zinc/33/17/14/330331714.db2.gz	KIDHNYGTDHTDTG-APHBMKBZSA-N	0	3	282.343	3.802	10	5		CHBEHN
C[C@H](N[C@H]1C[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000251558762	334364068	/nfs/dbraw/zinc/36/40/68/334364068.db2.gz	RWLUEYIEXZFLID-ZLIFDBKOSA-N	0	3	282.343	3.802	10	5		CHBEHN
CCCCC[C@@H](C)NCc1ccccc1[N+](=O)[O-]	ZINC000035135654	172003184	/nfs/dbraw/zinc/00/31/84/172003184.db2.gz	HQPHLFNWXNWGAI-GFCCVEGCSA-N	0	3	250.342	3.653	10	5		CHBEHN
CCC[C@@H]1C[C@@H]1N[C@@H](C)c1ccc(C)c([N+](=O)[O-])c1	ZINC000222153547	262288432	/nfs/dbraw/zinc/28/84/32/262288432.db2.gz	GLBANSMWBGYTQW-YUTCNCBUSA-N	0	3	262.353	3.742	10	5		CHBEHN
CCC[C@@H]1C[C@@H]1N[C@H](C)c1ccc(C)c([N+](=O)[O-])c1	ZINC000300413815	332814719	/nfs/dbraw/zinc/81/47/19/332814719.db2.gz	GLBANSMWBGYTQW-BNOWGMLFSA-N	0	3	262.353	3.742	10	5		CHBEHN
C[C@H](NC[C@H]1Cc2ccccc21)c1ccccc1[N+](=O)[O-]	ZINC000037565807	333534944	/nfs/dbraw/zinc/53/49/44/333534944.db2.gz	PXEHTCICHFMJGG-GXTWGEPZSA-N	0	3	282.343	3.585	10	5		CHBEHN
C[C@H](CNc1ccc(Cl)cc1[N+](=O)[O-])N1CCCCC1	ZINC000038029375	174019863	/nfs/dbraw/zinc/01/98/63/174019863.db2.gz	DEYQKSAQUZWSMN-LLVKDONJSA-N	0	3	297.786	3.535	10	5		CHBEHN
C[C@H](N[C@@H]1C[C@H]1c1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000251256873	334358969	/nfs/dbraw/zinc/35/89/69/334358969.db2.gz	KIDHNYGTDHTDTG-VBNZEHGJSA-N	0	3	282.343	3.802	10	5		CHBEHN
CCC[C@H](N[C@@H](C)[C@@H]1CCCO1)c1cccc([N+](=O)[O-])c1	ZINC000020208930	171072809	/nfs/dbraw/zinc/07/28/09/171072809.db2.gz	IPHXRGAGQVDQLC-RCBQFDQVSA-N	0	3	292.379	3.593	10	5		CHBEHN
CCCCCCN[C@@H](C)c1ccccc1[N+](=O)[O-]	ZINC000020526224	171239412	/nfs/dbraw/zinc/23/94/12/171239412.db2.gz	OEEOEXQBLBWFKH-LBPRGKRZSA-N	0	3	250.342	3.826	10	5		CHBEHN
O=[N+]([O-])c1ccc(Cl)c(CNCCC2CCCC2)c1	ZINC000037739655	173660078	/nfs/dbraw/zinc/66/00/78/173660078.db2.gz	JJBURALVWSIPAT-UHFFFAOYSA-N	0	3	282.771	3.918	10	5		CHBEHN
C[C@H](NCC1=CCCCC1)c1ccccc1[N+](=O)[O-]	ZINC000379591651	330137940	/nfs/dbraw/zinc/13/79/40/330137940.db2.gz	XQYOPJFFTYXNPV-LBPRGKRZSA-N	0	3	260.337	3.746	10	5		CHBEHN
C[C@@H](N[C@@H](C)c1ccccc1[N+](=O)[O-])[C@@H]1CC1(C)C	ZINC000397644867	333426835	/nfs/dbraw/zinc/42/68/35/333426835.db2.gz	RWYWPVHIMHMYNV-LOWVWBTDSA-N	0	3	262.353	3.680	10	5		CHBEHN
CCc1cc2cc3cc(CC)c(N)cc3nc2cc1N	ZINC000005140304	170070467	/nfs/dbraw/zinc/07/04/67/170070467.db2.gz	YMHUEYFGYIOCQL-UHFFFAOYSA-N	0	3	265.360	3.677	10	5		CHBEHN
CC1CCC(NCc2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000050443158	520954311	/nfs/dbraw/zinc/95/43/11/520954311.db2.gz	FUGRARBJPDBGDA-UHFFFAOYSA-N	0	3	282.771	3.917	10	5		CHBEHN
C[C@@H](N[C@@H]1C[C@@H]1c1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000044674859	330331660	/nfs/dbraw/zinc/33/16/60/330331660.db2.gz	KIDHNYGTDHTDTG-DAXOMENPSA-N	0	3	282.343	3.802	10	5		CHBEHN
C[C@H](N[C@H]1C[C@@H]1c1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000044674861	330331767	/nfs/dbraw/zinc/33/17/67/330331767.db2.gz	KIDHNYGTDHTDTG-MAZHCROVSA-N	0	3	282.343	3.802	10	5		CHBEHN
CCC1CCC(NCc2csc([N+](=O)[O-])c2)CC1	ZINC000042577385	174802269	/nfs/dbraw/zinc/80/22/69/174802269.db2.gz	SMNGGUOFGGCBPN-UHFFFAOYSA-N	0	3	268.382	3.715	10	5		CHBEHN
C[C@@H](CNc1ccc([N+](=O)[O-])cc1Cl)N1CCCCC1	ZINC000038029318	174019193	/nfs/dbraw/zinc/01/91/93/174019193.db2.gz	DJVWQHWLYHUUJD-NSHDSACASA-N	0	3	297.786	3.535	10	5		CHBEHN
C[C@H](N[C@H]1C[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000251562602	334364364	/nfs/dbraw/zinc/36/43/64/334364364.db2.gz	SPORMIBUECNTQT-ZLIFDBKOSA-N	0	3	282.343	3.802	10	5		CHBEHN