smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000001820411	194146053	/nfs/dbraw/zinc/14/60/53/194146053.db2.gz	IULZFHLSQAAIOL-AWEZNQCLSA-N	0	0	459.463	-0.477	50	5		JBBARN
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000001820412	194146124	/nfs/dbraw/zinc/14/61/24/194146124.db2.gz	IULZFHLSQAAIOL-CQSZACIVSA-N	0	0	459.463	-0.477	50	5		JBBARN
Cc1cccn2c1nc1c(cc(C(=O)NCCN3CCOCC3)c(=N)n1CCOCCO)c2=O	ZINC000002508803	554231550	/nfs/dbraw/zinc/23/15/50/554231550.db2.gz	JMNFLNGHKJUXED-UHFFFAOYSA-N	0	0	470.530	-0.492	50	5		JBBARN
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000005313272	523928820	/nfs/dbraw/zinc/92/88/20/523928820.db2.gz	ZVFKNRFELMACJU-HNNXBMFYSA-N	0	0	473.490	-0.466	50	5		JBBARN
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000005313276	523928809	/nfs/dbraw/zinc/92/88/09/523928809.db2.gz	ZVFKNRFELMACJU-OAHLLOKOSA-N	0	0	473.490	-0.466	50	5		JBBARN
CN(C(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@@H]1CCS(=O)(=O)C1	ZINC000008824526	554711488	/nfs/dbraw/zinc/71/14/88/554711488.db2.gz	PWRZIMFQPJCIRO-LLVKDONJSA-N	0	0	453.429	-0.230	50	5		JBBARN
CN(C(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@H]1CCS(=O)(=O)C1	ZINC000008824527	554711484	/nfs/dbraw/zinc/71/14/84/554711484.db2.gz	PWRZIMFQPJCIRO-NSHDSACASA-N	0	0	453.429	-0.230	50	5		JBBARN
O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000008825538	554713938	/nfs/dbraw/zinc/71/39/38/554713938.db2.gz	MAJNZZXDQZPSPB-UHFFFAOYSA-N	0	0	481.512	-0.075	50	5		JBBARN
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1	ZINC000008981012	554846824	/nfs/dbraw/zinc/84/68/24/554846824.db2.gz	KOPPLTBLIXIURI-GFCCVEGCSA-N	0	0	463.490	-0.702	50	5		JBBARN
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1	ZINC000008981017	526965683	/nfs/dbraw/zinc/96/56/83/526965683.db2.gz	KOPPLTBLIXIURI-LBPRGKRZSA-N	0	0	463.490	-0.702	50	5		JBBARN
CN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000009119650	554911103	/nfs/dbraw/zinc/91/11/03/554911103.db2.gz	KSKNYZLDZDAPNL-CYBMUJFWSA-N	0	0	477.517	-0.360	50	5		JBBARN
CN(C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000009119651	554911160	/nfs/dbraw/zinc/91/11/60/554911160.db2.gz	KSKNYZLDZDAPNL-ZDUSSCGKSA-N	0	0	477.517	-0.360	50	5		JBBARN
O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])NCCN1C(=O)CSC1=O	ZINC000009119876	554911783	/nfs/dbraw/zinc/91/17/83/554911783.db2.gz	HVHPUVBYLZJADB-UHFFFAOYSA-N	0	0	488.500	-0.194	50	5		JBBARN
NC(=O)c1ccsc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1	ZINC000009120504	554913520	/nfs/dbraw/zinc/91/35/20/554913520.db2.gz	XATBKMPTINTLDR-UHFFFAOYSA-N	0	0	457.446	-0.202	50	5		JBBARN
Cn1c2c(ncn2-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(=O)n(C)c1=O	ZINC000009121295	527093716	/nfs/dbraw/zinc/09/37/16/527093716.db2.gz	DDMYBYKJTXABMB-UHFFFAOYSA-N	0	0	450.433	-0.648	50	5		JBBARN
N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1	ZINC000009472456	555255368	/nfs/dbraw/zinc/25/53/68/555255368.db2.gz	KRZDOAYYAVRRCY-UHFFFAOYSA-N	0	0	481.557	-0.477	50	5		JBBARN
O=C(NCCCn1ccnc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000009489531	555264612	/nfs/dbraw/zinc/26/46/12/555264612.db2.gz	CLARASCAUBTJAX-MRXNPFEDSA-N	0	0	466.476	-0.539	50	5		JBBARN
O=C(NCCCn1ccnc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000009489532	555264562	/nfs/dbraw/zinc/26/45/62/555264562.db2.gz	CLARASCAUBTJAX-INIZCTEOSA-N	0	0	466.476	-0.539	50	5		JBBARN
Cn1c(N)c(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(=O)n(C)c1=O	ZINC000009507420	555291815	/nfs/dbraw/zinc/29/18/15/555291815.db2.gz	HVXODQMTSFBPFO-UHFFFAOYSA-N	0	0	467.460	-0.379	50	5		JBBARN
Cn1nnnc1Sc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	ZINC000009511218	555300843	/nfs/dbraw/zinc/30/08/43/555300843.db2.gz	IGKBNEPHZLAGKQ-SNVBAGLBSA-N	0	0	456.462	-0.270	50	5		JBBARN
Cn1nnnc1Sc1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	ZINC000009511219	555300812	/nfs/dbraw/zinc/30/08/12/555300812.db2.gz	IGKBNEPHZLAGKQ-JTQLQIEISA-N	0	0	456.462	-0.270	50	5		JBBARN
CC(C)CNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1	ZINC000009512146	555301793	/nfs/dbraw/zinc/30/17/93/555301793.db2.gz	ZDZONDPIFAPLHK-UHFFFAOYSA-N	0	0	459.481	-0.036	50	5		JBBARN
Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	ZINC000009544871	555337183	/nfs/dbraw/zinc/33/71/83/555337183.db2.gz	WECXRZMESBOCFH-UHFFFAOYSA-N	0	0	476.431	-0.711	50	5		JBBARN
CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000009630972	555459259	/nfs/dbraw/zinc/45/92/59/555459259.db2.gz	RIQXOSNLBLWZDW-MDZLAQPJSA-N	0	0	458.449	-0.504	50	5		JBBARN
CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000009630973	194828300	/nfs/dbraw/zinc/82/83/00/194828300.db2.gz	RIQXOSNLBLWZDW-GVXVVHGQSA-N	0	0	458.449	-0.504	50	5		JBBARN
CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000009630974	555459336	/nfs/dbraw/zinc/45/93/36/555459336.db2.gz	RIQXOSNLBLWZDW-WZRBSPASSA-N	0	0	458.449	-0.504	50	5		JBBARN
CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000009630975	194828312	/nfs/dbraw/zinc/82/83/12/194828312.db2.gz	RIQXOSNLBLWZDW-LOWVWBTDSA-N	0	0	458.449	-0.504	50	5		JBBARN
COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCN3CCOCC3)CC2)cc1[N+](=O)[O-]	ZINC000012979179	556171717	/nfs/dbraw/zinc/17/17/17/556171717.db2.gz	LFTMHRGRNQZJQI-UHFFFAOYSA-N	0	0	457.509	-0.049	50	5		JBBARN
CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C)c1=O	ZINC000013031935	556229664	/nfs/dbraw/zinc/22/96/64/556229664.db2.gz	NMOXMKRJESYPFS-UHFFFAOYSA-N	0	0	494.530	-0.363	50	5		JBBARN
CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c(=O)[nH]c1=O	ZINC000013031939	556230008	/nfs/dbraw/zinc/23/00/08/556230008.db2.gz	DEISJHURSBEPNZ-UHFFFAOYSA-N	0	0	480.503	-0.374	50	5		JBBARN
CCCn1c(N)c(C(=O)CN2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c(=O)[nH]c1=O	ZINC000013031945	556229985	/nfs/dbraw/zinc/22/99/85/556229985.db2.gz	QNHHHUBXBKRNJE-UHFFFAOYSA-N	0	0	494.530	-0.065	50	5		JBBARN
Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(C)c1=O	ZINC000013097576	556294424	/nfs/dbraw/zinc/29/44/24/556294424.db2.gz	KEBDSNDBGMULQX-UHFFFAOYSA-N	0	0	453.795	-0.616	50	5		JBBARN
COCCN(C(=O)COC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	ZINC000013108717	556306589	/nfs/dbraw/zinc/30/65/89/556306589.db2.gz	LBFLKRVIFWVPRD-UHFFFAOYSA-N	0	0	495.493	-0.281	50	5		JBBARN
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c([N+](=O)[O-])c1	ZINC000013112768	556315011	/nfs/dbraw/zinc/31/50/11/556315011.db2.gz	OLAHCMQULQDIOQ-UHFFFAOYSA-N	0	0	469.476	-0.133	50	5		JBBARN
Cn1c(N)c(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c(=O)n(C)c1=O	ZINC000013129513	556352664	/nfs/dbraw/zinc/35/26/64/556352664.db2.gz	GNTCBTNCZMPFNT-UHFFFAOYSA-N	0	0	451.417	-0.809	50	5		JBBARN
NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	ZINC000013129628	556353262	/nfs/dbraw/zinc/35/32/62/556353262.db2.gz	WLVABRXLOWUMMA-UHFFFAOYSA-N	0	0	490.450	-0.260	50	5		JBBARN
Cc1cccn2c1nc1c(cc(C(=O)NCCN3CCOCC3)c(=N)n1CCN1CCOCC1)c2=O	ZINC000013624929	555538701	/nfs/dbraw/zinc/53/87/01/555538701.db2.gz	QVDNLBUPZYMXNS-UHFFFAOYSA-N	0	0	495.584	-0.169	50	5		JBBARN
N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1	ZINC000015230301	555889237	/nfs/dbraw/zinc/88/92/37/555889237.db2.gz	DZQYWYOTOSGWKE-UHFFFAOYSA-N	0	0	495.584	-0.087	50	5		JBBARN
Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3CCN3CCOCC3)c(=O)n2c1	ZINC000016742323	526255941	/nfs/dbraw/zinc/25/59/41/526255941.db2.gz	RRZZBVYNTHJBDJ-UHFFFAOYSA-N	0	0	495.584	-0.169	50	5		JBBARN
CCOC(=O)N1CCN(CN2c3ccccc3C3(OCC(CO)([N+](=O)[O-])CO3)C2=O)CC1	ZINC000019927758	520952792	/nfs/dbraw/zinc/95/27/92/520952792.db2.gz	OFEKSCUKIUEESR-UHFFFAOYSA-N	0	0	450.448	-0.028	50	5		JBBARN
CN(CC(=O)Nc1ncc([N+](=O)[O-])s1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C	ZINC000020286682	555755107	/nfs/dbraw/zinc/75/51/07/555755107.db2.gz	FPSURDOYLLPFQY-UHFFFAOYSA-N	0	0	468.473	-0.139	50	5		JBBARN
Cn1c(=O)c2cc(S(=O)(=O)NCCC(=O)Nc3ncc([N+](=O)[O-])s3)ccc2n(C)c1=O	ZINC000020327595	555773991	/nfs/dbraw/zinc/77/39/91/555773991.db2.gz	MSIQWLLUBRAZFF-UHFFFAOYSA-N	0	0	468.473	-0.091	50	5		JBBARN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C2CCN(S(N)(=O)=O)CC2)CC1	ZINC000032979658	569606653	/nfs/dbraw/zinc/60/66/53/569606653.db2.gz	YCRACAPLWAOQAD-UHFFFAOYSA-N	0	0	475.549	-0.348	50	5		JBBARN
COC(=O)CCC(CN1CCN(CC(CCC(=O)OC)([N+](=O)[O-])[N+](=O)[O-])CC1)([N+](=O)[O-])[N+](=O)[O-]	ZINC000033354404	522949796	/nfs/dbraw/zinc/94/97/96/522949796.db2.gz	ZALDJNRBHGAPFX-UHFFFAOYSA-N	0	0	494.414	-0.990	50	5		JBBARN
CS(=O)(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1	ZINC000035355170	569682042	/nfs/dbraw/zinc/68/20/42/569682042.db2.gz	XIDUBXQIKPJEJH-UHFFFAOYSA-N	0	0	475.549	-0.995	50	5		JBBARN
CS(=O)(=O)N1CCN(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1	ZINC000048353571	525176114	/nfs/dbraw/zinc/17/61/14/525176114.db2.gz	KGKBCYPYVIJJOG-UHFFFAOYSA-N	0	0	477.565	-0.395	50	5		JBBARN
NS(=O)(=O)NC[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1	ZINC000058247872	195375336	/nfs/dbraw/zinc/37/53/36/195375336.db2.gz	CNJBSFIWQWEZDY-CYBMUJFWSA-N	0	0	463.538	-0.375	50	5		JBBARN
NS(=O)(=O)NC[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1	ZINC000058247873	195375119	/nfs/dbraw/zinc/37/51/19/195375119.db2.gz	CNJBSFIWQWEZDY-ZDUSSCGKSA-N	0	0	463.538	-0.375	50	5		JBBARN
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1	ZINC000062579996	569611771	/nfs/dbraw/zinc/61/17/71/569611771.db2.gz	FOYNGYYDGVCFKR-GFCCVEGCSA-N	0	0	472.501	-0.717	50	5		JBBARN
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1	ZINC000062579998	569611701	/nfs/dbraw/zinc/61/17/01/569611701.db2.gz	FOYNGYYDGVCFKR-LBPRGKRZSA-N	0	0	472.501	-0.717	50	5		JBBARN
O=[N+]([O-])C(CC[C@@H](CC(CCO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC(CCO)([N+](=O)[O-])[N+](=O)[O-]	ZINC000104253305	569844211	/nfs/dbraw/zinc/84/42/11/569844211.db2.gz	CYRAGTALAXQZSN-UWVGGRQHSA-N	0	0	472.320	-0.898	50	5		JBBARN
O=[N+]([O-])C(CC[C@H](CC(CCO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC(CCO)([N+](=O)[O-])[N+](=O)[O-]	ZINC000104253315	569844158	/nfs/dbraw/zinc/84/41/58/569844158.db2.gz	CYRAGTALAXQZSN-NXEZZACHSA-N	0	0	472.320	-0.898	50	5		JBBARN