smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccc(C[NH2+]C[C@]2(COc3ccc(S(C)(=O)=O)cc3)C[C@@H](O)[C@@H](O)C2)cc1	ZINC000107283811	291321979	/nfs/dbraw/zinc/32/19/79/291321979.db2.gz	XBTNSOMOWJBMGZ-JKHIJQBDSA-N	1	0	448.585	1.827	40	10	biogenic,in-vitro	IDCBRO
C[C@@H]1O[C@@H](O[C@@H]2CCc3c(O)c4c(c(O)c3C2)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O	ZINC000005437437	556052962	/nfs/dbraw/zinc/05/29/62/556052962.db2.gz	WSTWTUQSRFOFDZ-YRNGKBQVSA-N	1	0	439.464	1.570	40	10		IDCBRO
O=C(c1cnccn1)N1CCc2nc(C3CC[NH+](Cc4ccccc4O)CC3)[nH]c(=O)c2C1	ZINC000072399017	556971308	/nfs/dbraw/zinc/97/13/08/556971308.db2.gz	DLLVSUIJZJDADB-UHFFFAOYSA-N	1	0	446.511	1.844	40	10		IDCBRO
COc1ccc(N2CCC(O)(C[N@@H+]3C[C@@H]4OCC(=O)N(C5CCOCC5)[C@H]4C3)CC2)cc1	ZINC000585284701	557224039	/nfs/dbraw/zinc/22/40/39/557224039.db2.gz	VIRMZFJZGUMAHM-VXKWHMMOSA-N	1	0	445.560	1.117	40	10		IDCBRO
Cc1ccc(CN(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1	ZINC000224831274	557656389	/nfs/dbraw/zinc/65/63/89/557656389.db2.gz	RPYVHBKZMORXED-UHFFFAOYSA-N	1	0	444.601	1.825	40	10		IDCBRO
COc1ccc(N2CCC[N@H+](CC3CCN(C(=O)CCn4cnnn4)CC3)CC2)cc1	ZINC000072338562	524405413	/nfs/dbraw/zinc/40/54/13/524405413.db2.gz	JAPRSCDIAWQIQS-UHFFFAOYSA-N	1	0	427.553	1.523	40	10		IDCBRO
COc1ccc(N2CCN(C(=O)C[NH+]3CCC(Cc4cc(N)nc(C)n4)CC3)CC2)cc1	ZINC000019758387	556902020	/nfs/dbraw/zinc/90/20/20/556902020.db2.gz	PPBAEVQNHBXIDK-UHFFFAOYSA-N	1	0	438.576	1.979	40	10		IDCBRO
Cc1ccc(N(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1	ZINC000216934337	557163123	/nfs/dbraw/zinc/16/31/23/557163123.db2.gz	NJVOHVDUJVOAAP-UHFFFAOYSA-N	1	0	430.574	1.829	40	10		IDCBRO
COc1ccccc1N(CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O	ZINC000216937843	557163923	/nfs/dbraw/zinc/16/39/23/557163923.db2.gz	VOVCQNPYEHUQIX-UHFFFAOYSA-N	1	0	446.573	1.529	40	10		IDCBRO
CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)c1ccccc1	ZINC000216940339	557164309	/nfs/dbraw/zinc/16/43/09/557164309.db2.gz	UAZWPKFPUPWKBL-UHFFFAOYSA-N	1	0	445.589	1.368	40	10		IDCBRO
CN([C@@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)c1ccccc1)S(C)(=O)=O	ZINC000223695666	557503338	/nfs/dbraw/zinc/50/33/38/557503338.db2.gz	YIKHKTQZFXOPJL-OAQYLSRUSA-N	1	0	430.574	1.687	40	10		IDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)CC1	ZINC000219272008	557235084	/nfs/dbraw/zinc/23/50/84/557235084.db2.gz	YNCABLKCJGVSEH-OAQYLSRUSA-N	1	0	444.557	1.282	40	10		IDCBRO
Cn1c2ccc(S(=O)(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)cc2sc1=O	ZINC000225683457	557762729	/nfs/dbraw/zinc/76/27/29/557762729.db2.gz	KESOGGZXHNRNPX-UHFFFAOYSA-N	1	0	432.571	1.830	40	10		IDCBRO
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccccc21	ZINC000016022250	568863699	/nfs/dbraw/zinc/86/36/99/568863699.db2.gz	IIPOPJAOWOLIQU-IXUBGXRBSA-N	1	0	435.480	1.859	40	10		IDCBRO
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccccc21	ZINC000035375232	522107946	/nfs/dbraw/zinc/10/79/46/522107946.db2.gz	IIPOPJAOWOLIQU-KVRAMYNASA-N	1	0	435.480	1.859	40	10		IDCBRO
CNC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1OC	ZINC000216949752	557165418	/nfs/dbraw/zinc/16/54/18/557165418.db2.gz	LRHOUOOGEXKSAL-UHFFFAOYSA-N	1	0	432.546	1.285	40	10		IDCBRO
CN(C)c1ccc(C[NH2+][C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCCCC4)N3C2)cc1	ZINC000022936940	522211797	/nfs/dbraw/zinc/21/17/97/522211797.db2.gz	VMJZUJDPKSFDCU-NNWRFLSQSA-N	1	0	427.593	1.576	40	10	biogenic,in-vitro	IDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)CC1	ZINC000216935978	557163576	/nfs/dbraw/zinc/16/35/76/557163576.db2.gz	AJNFPVNGEKESES-UHFFFAOYSA-N	1	0	434.537	1.660	40	10		IDCBRO
CN(C)c1ccc(C[NH2+][C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccccc4)N3C2)cc1	ZINC000022936809	522215826	/nfs/dbraw/zinc/21/58/26/522215826.db2.gz	CHBOWHUEOFFEQC-QTJGBDASSA-N	1	0	449.599	1.880	40	10	biogenic,in-vitro	IDCBRO
COc1cccc2c1C(=O)c1c(O)c(CO[C@H]3C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O3)cc(O)c1C2=O	ZINC000005373203	556048501	/nfs/dbraw/zinc/04/85/01/556048501.db2.gz	ZWUZBDPCEHVMEZ-XTLVESMISA-N	1	0	429.425	1.222	40	10		IDCBRO
Cc1cccc(N(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1	ZINC000096234482	557185305	/nfs/dbraw/zinc/18/53/05/557185305.db2.gz	ADHGEKMVLFWXPG-UHFFFAOYSA-N	1	0	430.574	1.829	40	10		IDCBRO
Cc1ccccc1N(CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)S(C)(=O)=O	ZINC000216934112	557163141	/nfs/dbraw/zinc/16/31/41/557163141.db2.gz	CXOHMZAHNLUCCD-UHFFFAOYSA-N	1	0	430.574	1.829	40	10		IDCBRO
COc1ccc(N2CCC(O)(C[N@@H+]3CC[C@@H]4[C@H](C3)CCCCN4CC(N)=O)CC2)cc1	ZINC000585285345	557224975	/nfs/dbraw/zinc/22/49/75/557224975.db2.gz	XRIUJCOKOOQAJK-SIKLNZKXSA-N	1	0	430.593	1.688	40	10		IDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)CN(c3cccc(F)c3)S(C)(=O)=O)cc2)CC1	ZINC000216938106	557163934	/nfs/dbraw/zinc/16/39/34/557163934.db2.gz	DJYZVYHDDHNJPX-UHFFFAOYSA-N	1	0	434.537	1.660	40	10		IDCBRO
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)NCC(=O)C[N+]#N)C(C)C	ZINC000644163744	569209325	/nfs/dbraw/zinc/20/93/25/569209325.db2.gz	KRMMQWXJLDORCJ-RTBURBONSA-N	1	0	445.520	1.454	40	10		IDCBRO
COc1cccc2c1C(=O)c1c(O)c(CO[C@H]3C[C@@H]([NH3+])[C@@H](O)[C@H](C)O3)cc(O)c1C2=O	ZINC000005373206	556048567	/nfs/dbraw/zinc/04/85/67/556048567.db2.gz	ZWUZBDPCEHVMEZ-PKDKWNHZSA-N	1	0	429.425	1.222	40	10		IDCBRO
CCNC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1OC	ZINC000216949870	557165427	/nfs/dbraw/zinc/16/54/27/557165427.db2.gz	MQZVXTBNBCFISY-UHFFFAOYSA-N	1	0	446.573	1.675	40	10		IDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)CN(Cc3ccccc3)S(C)(=O)=O)cc2)CC1	ZINC000223291365	557456153	/nfs/dbraw/zinc/45/61/53/557456153.db2.gz	LOFFGVXXWINMTB-UHFFFAOYSA-N	1	0	430.574	1.516	40	10		IDCBRO
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)NCC(=O)C[N+]#N)C(C)C	ZINC000644163743	569209360	/nfs/dbraw/zinc/20/93/60/569209360.db2.gz	KRMMQWXJLDORCJ-RBUKOAKNSA-N	1	0	445.520	1.454	40	10		IDCBRO
C[C@H]1O[C@@H](O[C@@H]2CCc3c(O)c4c(c(O)c3C2)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O	ZINC000005437436	556052991	/nfs/dbraw/zinc/05/29/91/556052991.db2.gz	WSTWTUQSRFOFDZ-NSUJPVSUSA-N	1	0	439.464	1.570	40	10		IDCBRO
CN([C@H](C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1)c1ccccc1)S(C)(=O)=O	ZINC000260800815	557857682	/nfs/dbraw/zinc/85/76/82/557857682.db2.gz	YIKHKTQZFXOPJL-NRFANRHFSA-N	1	0	430.574	1.687	40	10		IDCBRO
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C[N+]#N)C(C)C	ZINC000015721486	556544977	/nfs/dbraw/zinc/54/49/77/556544977.db2.gz	KRMMQWXJLDORCJ-OALUTQOASA-N	1	0	445.520	1.454	40	10		IDCBRO
Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1	ZINC000217014201	557166894	/nfs/dbraw/zinc/16/68/94/557166894.db2.gz	ABWAMOPPPQJIBF-UHFFFAOYSA-N	1	0	430.574	1.684	40	10		IDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)CC1	ZINC000219271965	557235118	/nfs/dbraw/zinc/23/51/18/557235118.db2.gz	YNCABLKCJGVSEH-NRFANRHFSA-N	1	0	444.557	1.282	40	10		IDCBRO
COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]Cc3ccccc3O)[C@@H]2O)CC1	ZINC000012483882	524561403	/nfs/dbraw/zinc/56/14/03/524561403.db2.gz	BRXMEULRZVZOAY-ZSXJVMONSA-N	1	0	441.528	1.166	40	10	biogenic,in-vitro	IDCBRO
C[C@H]1O[C@@H](O[C@@H]2CCc3c(O)c4c(c(O)c3C2)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@H]1O	ZINC000005437433	556052972	/nfs/dbraw/zinc/05/29/72/556052972.db2.gz	WSTWTUQSRFOFDZ-WRGKHTBRSA-N	1	0	439.464	1.570	40	10		IDCBRO
CN(C)S(=O)(=O)N1CCc2nc(C3CC[NH+](Cc4ccccc4O)CC3)[nH]c(=O)c2C1	ZINC000072399037	556971317	/nfs/dbraw/zinc/97/13/17/556971317.db2.gz	AIHLRFGFJBMWLU-UHFFFAOYSA-N	1	0	447.561	1.020	40	10		IDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)cc2)CC1	ZINC000219673810	557262131	/nfs/dbraw/zinc/26/21/31/557262131.db2.gz	CDWIEDZNSIYUBJ-UHFFFAOYSA-N	1	0	442.541	1.289	40	10		IDCBRO
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1	ZINC000224812735	557654553	/nfs/dbraw/zinc/65/45/53/557654553.db2.gz	VGLZDQAPFHXEFW-UHFFFAOYSA-N	1	0	446.573	1.384	40	10		IDCBRO
C[NH+]1CCN(c2ccc(CNC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)CC1	ZINC000216935828	557163592	/nfs/dbraw/zinc/16/35/92/557163592.db2.gz	AFETTYAYSITOLH-UHFFFAOYSA-N	1	0	434.537	1.660	40	10		IDCBRO
C[C@@H]1O[C@@H](O[C@@H]2CCc3c(O)c4c(c(O)c3C2)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@H]1O	ZINC000005437434	556053038	/nfs/dbraw/zinc/05/30/38/556053038.db2.gz	WSTWTUQSRFOFDZ-FPSQHQOLSA-N	1	0	439.464	1.570	40	10		IDCBRO
COc1cccc(N(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)c1	ZINC000216935280	557163638	/nfs/dbraw/zinc/16/36/38/557163638.db2.gz	RKLPZGFDABWKCP-UHFFFAOYSA-N	1	0	446.573	1.529	40	10		IDCBRO
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C[N+]#N)C(C)C	ZINC000644163742	569209319	/nfs/dbraw/zinc/20/93/19/569209319.db2.gz	KRMMQWXJLDORCJ-MOPGFXCFSA-N	1	0	445.520	1.454	40	10		IDCBRO
COc1cccc2c1C(=O)c1c(O)c(CO[C@H]3C[C@@H]([NH3+])[C@H](O)[C@H](C)O3)cc(O)c1C2=O	ZINC000005373210	556048520	/nfs/dbraw/zinc/04/85/20/556048520.db2.gz	ZWUZBDPCEHVMEZ-KGLJMXTNSA-N	1	0	429.425	1.222	40	10		IDCBRO
COc1cccc2c1C(=O)c1c(O)c(CO[C@H]3C[C@@H]([NH3+])[C@H](O)[C@@H](C)O3)cc(O)c1C2=O	ZINC000005373209	556048584	/nfs/dbraw/zinc/04/85/84/556048584.db2.gz	ZWUZBDPCEHVMEZ-NTYKMOBDSA-N	1	0	429.425	1.222	40	10		IDCBRO
CN1CC[NH+](Cc2cc(CN3CCc4c(=O)[nH]c(-c5cccnc5)nc4C3)ccc2O)CC1	ZINC000072336828	556909316	/nfs/dbraw/zinc/90/93/16/556909316.db2.gz	BFCVFXFTAMWFOZ-UHFFFAOYSA-N	1	0	446.555	1.843	40	10		IDCBRO
COc1ccc(N(CC(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)S(C)(=O)=O)cc1	ZINC000216935371	557163598	/nfs/dbraw/zinc/16/35/98/557163598.db2.gz	OZIJALOUTABVIW-UHFFFAOYSA-N	1	0	446.573	1.529	40	10		IDCBRO