smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+]1CCN(CCCNc2cc(NCCO)c([N+](=O)[O-])c3nonc32)CC1	ZINC000020108075	210316551	/nfs/dbraw/zinc/31/65/51/210316551.db2.gz	GJCOZLGMIWSLGP-UHFFFAOYSA-N	1	0	393.448	0.975	50	5		GCBARO
Cc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+](C)C[C@@H](O)CN1CCOCC1	ZINC000079051192	205378700	/nfs/dbraw/zinc/37/87/00/205378700.db2.gz	OYYUGFLJOACYLD-MRXNPFEDSA-N	1	0	380.445	0.857	50	5		GCBARO
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C1=O	ZINC000057110757	1199956331	/nfs/dbraw/zinc/95/63/31/1199956331.db2.gz	FDTOFQZJZALUGI-AWEZNQCLSA-N	1	0	387.396	0.308	50	5		GCBARO
CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1	ZINC000013945695	210098250	/nfs/dbraw/zinc/09/82/50/210098250.db2.gz	IDAHLZADEZFGLR-CABCVRRESA-N	1	0	389.412	0.548	50	5		GCBARO
CC[NH+]1CCN([C@H](C)CNc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CC1	ZINC000048274533	570229703	/nfs/dbraw/zinc/22/97/03/570229703.db2.gz	ZRYUIWPBUNXDAE-CYBMUJFWSA-N	1	0	385.490	0.941	50	5		GCBARO
Cn1c2nc(NCC[NH+](C)C)n(Cc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O	ZINC000001314579	570957419	/nfs/dbraw/zinc/95/74/19/570957419.db2.gz	ANPPPPYNAUALDW-UHFFFAOYSA-N	1	0	387.400	0.353	50	5		GCBARO
O=C(Cn1cc([N+](=O)[O-])ccc1=O)NCC1([NH+]2CCOCC2)CCCCC1	ZINC000031672266	570819752	/nfs/dbraw/zinc/81/97/52/570819752.db2.gz	LOAXTXCMRWOJGM-UHFFFAOYSA-N	1	0	378.429	0.908	50	5		GCBARO
CCOC(=O)N1CCN([N+](O)=NOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000219622571	570846645	/nfs/dbraw/zinc/84/66/45/570846645.db2.gz	ATUZYMMYUIOCEZ-UHFFFAOYSA-N	1	0	385.313	0.769	50	5	in-vitro	GCBARO
CS(=O)(=O)c1ccc(N2CCC(O)(C[NH+]3CCOCC3)CC2)c([N+](=O)[O-])c1	ZINC000096003735	136183218	/nfs/dbraw/zinc/18/32/18/136183218.db2.gz	NLSWVJHCHCFWKV-UHFFFAOYSA-N	1	0	399.469	0.662	50	5		GCBARO
CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C(=O)NC1=S	ZINC000247963337	570432212	/nfs/dbraw/zinc/43/22/12/570432212.db2.gz	GFSNSRSUEWGIEA-DYVFJYSZSA-N	1	0	389.437	0.131	50	5		GCBARO
O=C1CC[C@@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H](C2CC[NH2+]CC2)N1	ZINC000574202105	1201734720	/nfs/dbraw/zinc/73/47/20/1201734720.db2.gz	HIPUKONDVYMLAB-WBMJQRKESA-N	1	0	382.442	0.520	50	5		GCBARO
CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1	ZINC000013945696	210097137	/nfs/dbraw/zinc/09/71/37/210097137.db2.gz	IDAHLZADEZFGLR-GJZGRUSLSA-N	1	0	389.412	0.548	50	5		GCBARO
CNS(=O)(=O)c1ccc(NCC(C)(C)N2CC[NH+](C)CC2)c([N+](=O)[O-])c1	ZINC000025060667	570709953	/nfs/dbraw/zinc/70/99/53/570709953.db2.gz	OHGDQNSMBFBYCA-UHFFFAOYSA-N	1	0	385.490	0.941	50	5		GCBARO
CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C(=O)NC1=S	ZINC000015023540	570713595	/nfs/dbraw/zinc/71/35/95/570713595.db2.gz	GFSNSRSUEWGIEA-GUYCJALGSA-N	1	0	389.437	0.971	50	5		GCBARO
Nc1ncnc2c1ncn2CCC[NH+]1CCN(c2ccc([N+](=O)[O-])nc2)CC1	ZINC000058003659	136154198	/nfs/dbraw/zinc/15/41/98/136154198.db2.gz	JNAQIPGWZUBGQY-UHFFFAOYSA-N	1	0	383.416	0.924	50	5		GCBARO
CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C(=O)NC1=S	ZINC000247963332	206280795	/nfs/dbraw/zinc/28/07/95/206280795.db2.gz	GFSNSRSUEWGIEA-CXAGYDPISA-N	1	0	389.437	0.131	50	5		GCBARO
CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000013945694	221294341	/nfs/dbraw/zinc/29/43/41/221294341.db2.gz	IDAHLZADEZFGLR-LSDHHAIUSA-N	1	0	389.412	0.548	50	5		GCBARO
Cc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+](C)C[C@H](O)CN1CCOCC1	ZINC000079051182	222301520	/nfs/dbraw/zinc/30/15/20/222301520.db2.gz	OYYUGFLJOACYLD-INIZCTEOSA-N	1	0	380.445	0.857	50	5		GCBARO
CN1CCN(S(=O)(=O)c2ccc(N3CCC[C@H](CO)C3)c([N+](=O)[O-])c2)CC1	ZINC000015210056	221333856	/nfs/dbraw/zinc/33/38/56/221333856.db2.gz	WVPRJPJKOKWFIC-AWEZNQCLSA-N	1	0	398.485	0.740	50	5		GCBARO
CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@H]32)C(=O)NC1=S	ZINC000033821855	570421628	/nfs/dbraw/zinc/42/16/28/570421628.db2.gz	GFSNSRSUEWGIEA-SUMWQHHRSA-N	1	0	389.437	0.971	50	5		GCBARO
Cc1ccc(S(=O)(=O)NCCNC(=O)C[NH+]2CCCCC2)cc1[N+](=O)[O-]	ZINC000005342772	570557473	/nfs/dbraw/zinc/55/74/73/570557473.db2.gz	NDTYUGYIKBTLAL-UHFFFAOYSA-N	1	0	384.458	0.784	50	5		GCBARO
CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@H]2C1	ZINC000245327318	212134175	/nfs/dbraw/zinc/13/41/75/212134175.db2.gz	OFMVHXRWZWKHGH-RDTXWAMCSA-N	1	0	387.396	0.560	50	5		GCBARO
CC(C)NC(=O)CN1CCCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1	ZINC000026706235	207317831	/nfs/dbraw/zinc/31/78/31/207317831.db2.gz	KYBQGSUSPWDLQZ-UHFFFAOYSA-N	1	0	388.428	0.639	50	5		GCBARO
CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000013945693	221294629	/nfs/dbraw/zinc/29/46/29/221294629.db2.gz	IDAHLZADEZFGLR-HUUCEWRRSA-N	1	0	389.412	0.548	50	5		GCBARO
CC[NH+]1CCN([C@@H](C)CNc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CC1	ZINC000048274529	570229761	/nfs/dbraw/zinc/22/97/61/570229761.db2.gz	ZRYUIWPBUNXDAE-ZDUSSCGKSA-N	1	0	385.490	0.941	50	5		GCBARO
NS(=O)(=O)c1ccc(N2CCN(CC[NH+]3CCCC3)CC2)c([N+](=O)[O-])c1	ZINC000012557640	570860179	/nfs/dbraw/zinc/86/01/79/570860179.db2.gz	RBAGURSJBCGNQF-UHFFFAOYSA-N	1	0	383.474	0.460	50	5		GCBARO
NC(=O)[C@@H]1CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CCN1	ZINC000057438822	1199975248	/nfs/dbraw/zinc/97/52/48/1199975248.db2.gz	MUANVRHIDHSQBI-ZDUSSCGKSA-N	1	0	397.457	0.033	50	5		GCBARO
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](C)C[C@@H]32)C1=O	ZINC000086053418	136175426	/nfs/dbraw/zinc/17/54/26/136175426.db2.gz	FDTOFQZJZALUGI-CQSZACIVSA-N	1	0	387.396	0.308	50	5		GCBARO
CC(C)N1C(=O)CC2(CC[N+](C)(CCOC(=O)CN3CCCC3=O)CC2)C1=O	ZINC000000702164	570218651	/nfs/dbraw/zinc/21/86/51/570218651.db2.gz	OHQYTVSOZJXFLM-UHFFFAOYSA-N	1	0	394.492	0.546	50	5		GCBARO
C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1	ZINC000009130427	1200323422	/nfs/dbraw/zinc/32/34/22/1200323422.db2.gz	DGFYERWNEMHOOX-UHFFFAOYSA-N	1	0	399.473	0.136	50	5		GCBARO
CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C)C3=O)[C@H]2C1	ZINC000245327315	206281928	/nfs/dbraw/zinc/28/19/28/206281928.db2.gz	OFMVHXRWZWKHGH-KDOFPFPSSA-N	1	0	387.396	0.560	50	5		GCBARO
CC[NH+]1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C2=O	ZINC000009419030	221079809	/nfs/dbraw/zinc/07/98/09/221079809.db2.gz	FIWXVIUHNDQFMQ-UHFFFAOYSA-N	1	0	375.385	0.940	50	5		GCBARO
NC(=O)[C@H]1CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CCN1	ZINC000057438826	1199975064	/nfs/dbraw/zinc/97/50/64/1199975064.db2.gz	MUANVRHIDHSQBI-CYBMUJFWSA-N	1	0	397.457	0.033	50	5		GCBARO