smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc21	ZINC000019961481	558315814	/nfs/dbraw/zinc/31/58/14/558315814.db2.gz	FSXYFJHBFDZGJF-DLBZAZTESA-N	0	2	401.426	1.983	40	30		HDEBLN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc21	ZINC000019961481	558315817	/nfs/dbraw/zinc/31/58/17/558315817.db2.gz	FSXYFJHBFDZGJF-DLBZAZTESA-N	0	2	401.426	1.983	40	30		HDEBLN
O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=N/O	ZINC000005809049	557675652	/nfs/dbraw/zinc/67/56/52/557675652.db2.gz	LCRPGGGOVDLFLM-DVDIPCOMSA-N	0	2	413.302	1.461	40	30		HDEBLN
COC(=O)C(O/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)OC	ZINC000017083150	522805202	/nfs/dbraw/zinc/80/52/02/522805202.db2.gz	NGAORBCQIPLJIB-LVZFUZTISA-N	0	2	405.428	1.862	40	30		HDEBLN
COC(=O)c1ccc(CN=Nc2nc3nonc3[nH]c2=NNc2ccc(C)cc2)cc1	ZINC000408720850	557768779	/nfs/dbraw/zinc/76/87/79/557768779.db2.gz	FTCNJQRKAVRDNW-NHDPSOOVSA-N	0	2	418.417	1.837	40	30		HDEBLN
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)N4CCOCC4)cs3)n2)C1	ZINC000585292817	559124519	/nfs/dbraw/zinc/12/45/19/559124519.db2.gz	AVRHLCJQABAMFH-AWEZNQCLSA-N	0	2	413.507	1.852	40	30		HDEBLN
C[NH+](C)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101299943	559144519	/nfs/dbraw/zinc/14/45/19/559144519.db2.gz	QZLNAXJOASOEIE-AUVQNDJMSA-N	0	2	411.505	1.219	40	30		HDEBLN
NS(=O)(=O)c1ccc(N=C2NC(=O)[C@@H](CC(=O)c3ccc(F)cc3)S2)cc1	ZINC000012438380	558409762	/nfs/dbraw/zinc/40/97/62/558409762.db2.gz	XSMTYFMUFFLONG-OAHLLOKOSA-N	0	2	407.448	1.965	40	30		HDEBLN
NS(=O)(=O)c1ccc(N=C2NC(=O)C(CC(=O)c3ccc(F)cc3)S2)cc1	ZINC000012438380	558409764	/nfs/dbraw/zinc/40/97/64/558409764.db2.gz	XSMTYFMUFFLONG-OAHLLOKOSA-N	0	2	407.448	1.965	40	30		HDEBLN
O=C1Nc2ccc(Br)cc2C1=NNc1ncc(F)c(N2CCOCC2)n1	ZINC000409224568	560697973	/nfs/dbraw/zinc/69/79/73/560697973.db2.gz	MLHVYHCSPVKXSM-UHFFFAOYSA-N	0	2	421.230	1.983	40	30		HDEBLN
Cc1ccc(S(=O)(=O)N=C(O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310153	558785144	/nfs/dbraw/zinc/78/51/44/558785144.db2.gz	DFZOJSZWZWPGIB-JKSUJKDBSA-N	0	2	409.420	1.190	40	30		HDEBLN
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=N/O	ZINC000104273852	559159603	/nfs/dbraw/zinc/15/96/03/559159603.db2.gz	LCRPGGGOVDLFLM-AZDDOORDSA-N	0	2	413.302	1.461	40	30		HDEBLN
N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc2ccccc21	ZINC000019961485	558315783	/nfs/dbraw/zinc/31/57/83/558315783.db2.gz	FSXYFJHBFDZGJF-SJORKVTESA-N	0	2	401.426	1.983	40	30		HDEBLN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc2ccccc21	ZINC000019961485	558315785	/nfs/dbraw/zinc/31/57/85/558315785.db2.gz	FSXYFJHBFDZGJF-SJORKVTESA-N	0	2	401.426	1.983	40	30		HDEBLN
Cc1nnc(=O)[nH]c1NN=Cc1cc(Br)c(O)c(Br)c1O	ZINC000003947136	557503519	/nfs/dbraw/zinc/50/35/19/557503519.db2.gz	CDXIMZOIOPWQEF-LZWSPWQCSA-N	0	2	419.033	1.856	40	30		HDEBLN
N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)n1	ZINC000585293395	559125856	/nfs/dbraw/zinc/12/58/56/559125856.db2.gz	GRPDBUSXFSYFHS-INIZCTEOSA-N	0	2	413.507	1.934	40	30		HDEBLN
Cc1nnc(N=NCc2cc(Br)c(O)c(Br)c2O)n1N	ZINC000408720572	571310146	/nfs/dbraw/zinc/31/01/46/571310146.db2.gz	VDMQMOMQHDZLHQ-LZWSPWQCSA-N	0	2	406.038	1.683	40	30		HDEBLN
N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)N3CCC(O)CC3)cs2)n1	ZINC000585293396	559125917	/nfs/dbraw/zinc/12/59/17/559125917.db2.gz	GRPDBUSXFSYFHS-MRXNPFEDSA-N	0	2	413.507	1.934	40	30		HDEBLN
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)N4CCOCC4)cs3)n2)C1	ZINC000585292825	559124677	/nfs/dbraw/zinc/12/46/77/559124677.db2.gz	AVRHLCJQABAMFH-CQSZACIVSA-N	0	2	413.507	1.852	40	30		HDEBLN
N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc21	ZINC000019961489	558315733	/nfs/dbraw/zinc/31/57/33/558315733.db2.gz	FSXYFJHBFDZGJF-IAGOWNOFSA-N	0	2	401.426	1.983	40	30		HDEBLN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc21	ZINC000019961489	558315737	/nfs/dbraw/zinc/31/57/37/558315737.db2.gz	FSXYFJHBFDZGJF-IAGOWNOFSA-N	0	2	401.426	1.983	40	30		HDEBLN
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NCCCO)cs3)n2)C1	ZINC000585293755	559126212	/nfs/dbraw/zinc/12/62/12/559126212.db2.gz	LUFAMOQSVZEJRN-ZDUSSCGKSA-N	0	2	401.496	1.492	40	30		HDEBLN
C[NH+](C)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101299939	559144494	/nfs/dbraw/zinc/14/44/94/559144494.db2.gz	QZLNAXJOASOEIE-RUIRWZRLSA-N	0	2	411.505	1.219	40	30		HDEBLN
COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(S(=O)(=O)N=C(N)O)cc1	ZINC000002205300	557326297	/nfs/dbraw/zinc/32/62/97/557326297.db2.gz	XRKAVBMOQZSOPH-OAHLLOKOSA-N	0	2	407.404	1.546	40	30		HDEBLN
C[NH+](C)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101299933	522217122	/nfs/dbraw/zinc/21/71/22/522217122.db2.gz	QZLNAXJOASOEIE-WTIFFKHKSA-N	0	2	411.505	1.219	40	30		HDEBLN
NC(=S)N/N=C/c1cc(Br)c(O)c(I)c1	ZINC000408738180	557800227	/nfs/dbraw/zinc/80/02/27/557800227.db2.gz	RKCVLGVOUAQDHY-KGVSQERTSA-N	0	2	400.039	1.926	40	30		HDEBLN
O=[N+]([O-])c1ccc(O)c(/C=N/N2CCN(/N=C/c3cc([N+](=O)[O-])ccc3O)CC2)c1	ZINC000001700760	557281729	/nfs/dbraw/zinc/28/17/29/557281729.db2.gz	CNNJROHGOFQMMF-AYKLPDECSA-N	0	2	414.378	1.900	40	30		HDEBLN
Cc1ccc(S(=O)(=O)N=C(O)N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310149	558785068	/nfs/dbraw/zinc/78/50/68/558785068.db2.gz	DFZOJSZWZWPGIB-CVEARBPZSA-N	0	2	409.420	1.190	40	30		HDEBLN
Cc1ccc(S(=O)(=O)N=C(O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310157	558785108	/nfs/dbraw/zinc/78/51/08/558785108.db2.gz	DFZOJSZWZWPGIB-HZPDHXFCSA-N	0	2	409.420	1.190	40	30		HDEBLN
O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=N\O	ZINC000104273861	559159593	/nfs/dbraw/zinc/15/95/93/559159593.db2.gz	LCRPGGGOVDLFLM-ZDKYXOAUSA-N	0	2	413.302	1.461	40	30		HDEBLN
COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)nn1	ZINC000408538267	557346461	/nfs/dbraw/zinc/34/64/61/557346461.db2.gz	ZSHKBCCYWUTJAE-NSHDSACASA-N	0	2	418.207	1.849	40	30		HDEBLN
O=[N+]([O-])c1ccc(O)c(/C=N\N2CCN(/N=C\c3cc([N+](=O)[O-])ccc3O)CC2)c1	ZINC000004990756	557622102	/nfs/dbraw/zinc/62/21/02/557622102.db2.gz	CNNJROHGOFQMMF-YZLQMOBTSA-N	0	2	414.378	1.900	40	30		HDEBLN
NC(=S)NN=C1C(=O)N(Cc2ccccc2)C(=O)[C@@H]1C(=O)NCc1ccccc1	ZINC000006575035	557708877	/nfs/dbraw/zinc/70/88/77/557708877.db2.gz	VLORDRBBTHEUIY-PUAIJGIWSA-N	0	2	409.471	1.089	40	30		HDEBLN
CCc1nnc(N=NCc2cc(Br)c(O)c(Br)c2)n1N	ZINC000408720407	571310098	/nfs/dbraw/zinc/31/00/98/571310098.db2.gz	NVZYXLXNFZIMOM-PJQLUOCWSA-N	0	2	404.066	2.231	40	30		HDEBLN
NS(=O)(=O)c1ccc(N=C2NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S2)cc1	ZINC000009971530	557852773	/nfs/dbraw/zinc/85/27/73/557852773.db2.gz	XSMTYFMUFFLONG-HNNXBMFYSA-N	0	2	407.448	1.965	40	30		HDEBLN
NS(=O)(=O)c1ccc(N=C2NC(=O)C(CC(=O)c3ccc(F)cc3)S2)cc1	ZINC000009971530	557852782	/nfs/dbraw/zinc/85/27/82/557852782.db2.gz	XSMTYFMUFFLONG-HNNXBMFYSA-N	0	2	407.448	1.965	40	30		HDEBLN
N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc2ccccc21	ZINC000019961477	558315767	/nfs/dbraw/zinc/31/57/67/558315767.db2.gz	FSXYFJHBFDZGJF-IRXDYDNUSA-N	0	2	401.426	1.983	40	30		HDEBLN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc2ccccc21	ZINC000019961477	558315769	/nfs/dbraw/zinc/31/57/69/558315769.db2.gz	FSXYFJHBFDZGJF-IRXDYDNUSA-N	0	2	401.426	1.983	40	30		HDEBLN
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=N\O	ZINC000008655325	557798827	/nfs/dbraw/zinc/79/88/27/557798827.db2.gz	LCRPGGGOVDLFLM-ISNHLSKGSA-N	0	2	413.302	1.461	40	30		HDEBLN
Cc1ccc(S(=O)(=O)N=C(O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310144	558785018	/nfs/dbraw/zinc/78/50/18/558785018.db2.gz	DFZOJSZWZWPGIB-HOTGVXAUSA-N	0	2	409.420	1.190	40	30		HDEBLN
COc1ccc(NC(=O)CC2S/C(=N/C[C@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1	ZINC000013140148	569409845	/nfs/dbraw/zinc/40/98/45/569409845.db2.gz	SRHJFGSMJYYTLA-BXUZGUMPSA-N	0	2	408.436	1.699	40	30		HDEBLN
COc1ccc(NC(=O)C[C@H]2S/C(=N/C[C@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1	ZINC000013140148	569409846	/nfs/dbraw/zinc/40/98/46/569409846.db2.gz	SRHJFGSMJYYTLA-BXUZGUMPSA-N	0	2	408.436	1.699	40	30		HDEBLN
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)s1	ZINC000223376884	559119539	/nfs/dbraw/zinc/11/95/39/559119539.db2.gz	JPLGVWOBUQQFBX-UHFFFAOYSA-N	0	2	400.507	1.985	40	30		HDEBLN
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC#N	ZINC000408849065	560647028	/nfs/dbraw/zinc/64/70/28/560647028.db2.gz	UFZITBCTZIAHJC-RIYZIHGNSA-N	0	2	421.365	1.993	40	30		HDEBLN
COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)nn1	ZINC000408538266	557346449	/nfs/dbraw/zinc/34/64/49/557346449.db2.gz	ZSHKBCCYWUTJAE-LLVKDONJSA-N	0	2	418.207	1.849	40	30		HDEBLN
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NCCCO)cs3)n2)C1	ZINC000585293753	559126218	/nfs/dbraw/zinc/12/62/18/559126218.db2.gz	LUFAMOQSVZEJRN-CYBMUJFWSA-N	0	2	401.496	1.492	40	30		HDEBLN
COc1ccc(NC(=O)CC2S/C(=N/C[C@@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1	ZINC000013140146	569409824	/nfs/dbraw/zinc/40/98/24/569409824.db2.gz	SRHJFGSMJYYTLA-SMDDNHRTSA-N	0	2	408.436	1.699	40	30		HDEBLN
COc1ccc(NC(=O)C[C@H]2S/C(=N/C[C@@H]3CCCO3)NC2=O)c([N+](=O)[O-])c1	ZINC000013140146	569409825	/nfs/dbraw/zinc/40/98/25/569409825.db2.gz	SRHJFGSMJYYTLA-SMDDNHRTSA-N	0	2	408.436	1.699	40	30		HDEBLN
C[NH+](C)c1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101299936	559144513	/nfs/dbraw/zinc/14/45/13/559144513.db2.gz	QZLNAXJOASOEIE-NIQMNWOISA-N	0	2	411.505	1.219	40	30		HDEBLN