smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)C(=NNc2ccccc2[N+](=O)[O-])C(=O)N(C)C1=O	ZINC000004972474	181181892	/nfs/dbraw/zinc/18/18/92/181181892.db2.gz	ANFZKQSIKLMDKK-UHFFFAOYSA-N	0	2	305.250	0.413	40	30		DCEBLN
CCn1c2ccccc2c(O)c(/C(C)=N/C[C@@H](O)CO)c1=O	ZINC000101156809	415593094	/nfs/dbraw/zinc/59/30/94/415593094.db2.gz	LUZMMBJCCAAKSD-JDAJCMJVSA-N	0	2	304.346	0.889	40	30		DCEBLN
O=C([O-])c1cccc([N+](=O)[O-])c1N1CC[NH+](CC#CCO)CC1	ZINC000006667067	304265457	/nfs/dbraw/zinc/26/54/57/304265457.db2.gz	WRELIIJZMKMRMP-UHFFFAOYSA-N	0	2	319.317	0.411	40	30		DCEBLN
CCS(=O)(=O)[C@@H](CO)/C(=N/O)c1cccc([N+](=O)[O-])c1	ZINC000096524683	395754428	/nfs/dbraw/zinc/75/44/28/395754428.db2.gz	FLIFLKUACGERLW-IUZMTQGWSA-N	0	2	302.308	0.569	40	30		DCEBLN
Cc1nn(-c2nc(C)cc(C)n2)c(NS(C)(=O)=O)c1C#N	ZINC000014608428	395689632	/nfs/dbraw/zinc/68/96/32/395689632.db2.gz	YROHCBWMMJGGEC-UHFFFAOYSA-N	0	2	306.351	0.831	40	30		DCEBLN
COc1cc(C=NNC2N=NC(=S)N2N)ccc1OCCO	ZINC000006641937	415134558	/nfs/dbraw/zinc/13/45/58/415134558.db2.gz	ULISZMWLOCXWMG-VGOFMYFVSA-N	0	2	324.366	0.106	40	30		DCEBLN
N#CCCN(CCC#N)[C@H](Cc1cn(CCC#N)c[nH+]1)C(=O)[O-]	ZINC000017302410	526455885	/nfs/dbraw/zinc/45/58/85/526455885.db2.gz	IQBIPWSBSBQKND-CQSZACIVSA-N	0	2	314.349	0.922	40	30		DCEBLN
Nc1nonc1/C(=N/O)NCCNc1ccc([N+](=O)[O-])cc1	ZINC000016428629	331567070	/nfs/dbraw/zinc/56/70/70/331567070.db2.gz	FSXHSUYNBHGSBD-UHFFFAOYSA-N	0	2	307.270	0.398	40	30		DCEBLN
COc1cccc(CN=Nc2nc3c(nc[nH]c3=O)[nH]2)c1O	ZINC000006294957	181327136	/nfs/dbraw/zinc/32/71/36/181327136.db2.gz	FZQSRLRSWXLHSY-FZSIALSZSA-N	0	2	300.278	0.806	40	30		DCEBLN
CC(=Nn1c(=O)cc(O)[nH]c1=S)c1ccc([N+](=O)[O-])cc1	ZINC000005620784	181264344	/nfs/dbraw/zinc/26/43/44/181264344.db2.gz	QDHGRPAYQUNJRF-VGOFMYFVSA-N	0	2	306.303	0.952	40	30		DCEBLN
COc1cc(NC(C)=O)c(OC)cc1N=NC1C(=O)NN=C1C	ZINC000008623652	395684829	/nfs/dbraw/zinc/68/48/29/395684829.db2.gz	DSSATZSFAIOPEV-UHFFFAOYSA-N	0	2	319.321	0.936	40	30		DCEBLN
COc1cc(NC(C)=O)c(OC)cc1N=Nc1c(C)[nH][nH]c1=O	ZINC000008623652	395684830	/nfs/dbraw/zinc/68/48/30/395684830.db2.gz	DSSATZSFAIOPEV-UHFFFAOYSA-N	0	2	319.321	0.936	40	30		DCEBLN
Cc1c(C#N)c(=O)n(C[C@H](C)O)c(O)c1CN1CCCOC1	ZINC000096193245	1175868335	/nfs/dbraw/zinc/86/83/35/1175868335.db2.gz	FTNLGKODVOLDPG-JTQLQIEISA-N	0	2	307.350	0.295	40	30		DCEBLN
CCS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc([N+](=O)[O-])cc1	ZINC000096524678	395754407	/nfs/dbraw/zinc/75/44/07/395754407.db2.gz	CENNNYTZAOOVQD-PJSNMCHCSA-N	0	2	302.308	0.569	40	30		DCEBLN
CCn1c2ccccc2c(O)c(/C(C)=N/C[C@H](O)CO)c1=O	ZINC000101156807	415593917	/nfs/dbraw/zinc/59/39/17/415593917.db2.gz	LUZMMBJCCAAKSD-MUOOZZNISA-N	0	2	304.346	0.889	40	30		DCEBLN
Cc1cc(C)c(NN=C2C(=O)NC(=S)NC2=O)c([N+](=O)[O-])c1	ZINC000408719207	239275576	/nfs/dbraw/zinc/27/55/76/239275576.db2.gz	AHJHIIHHOXIGFI-UHFFFAOYSA-N	0	2	321.318	0.510	40	30		DCEBLN
COc1cccc(-c2nc(SCC(N)=O)[nH]c(=O)c2C#N)c1	ZINC000016952502	182065668	/nfs/dbraw/zinc/06/56/68/182065668.db2.gz	LWQHMRAXSZFMEK-UHFFFAOYSA-N	0	2	316.342	0.895	40	30		DCEBLN
CCS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccc([N+](=O)[O-])cc1	ZINC000096524677	395754434	/nfs/dbraw/zinc/75/44/34/395754434.db2.gz	CENNNYTZAOOVQD-IUZMTQGWSA-N	0	2	302.308	0.569	40	30		DCEBLN
C#CC[N@@H+](C)C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C	ZINC000020503937	415155971	/nfs/dbraw/zinc/15/59/71/415155971.db2.gz	CPBQVTFLENIRBR-HRCADAONSA-N	0	2	306.454	0.969	40	30	biogenic,in-vitro	DCEBLN
Cc1ccc(C=NNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	ZINC000031647439	395707809	/nfs/dbraw/zinc/70/78/09/395707809.db2.gz	ZARYHVFUECWKIY-PXNMLYILSA-N	0	2	312.333	0.715	40	30		DCEBLN
O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)[C@@H](CCO)S1	ZINC000008381895	395684522	/nfs/dbraw/zinc/68/45/22/395684522.db2.gz	ROFLLGNHBOYVRM-SECBINFHSA-N	0	2	304.331	0.313	40	30		DCEBLN
O=C1NC(=S)NC(=O)C1=NNc1cc([N+](=O)[O-])ccc1O	ZINC000016385827	415156110	/nfs/dbraw/zinc/15/61/10/415156110.db2.gz	GDJSFOLPLIBWMI-UHFFFAOYSA-N	0	2	309.263	0.440	40	30		DCEBLN
Cc1cc(C)c(NN=C2C(=O)NC(=O)NC2=O)c([N+](=O)[O-])c1	ZINC000408720513	301190185	/nfs/dbraw/zinc/19/01/85/301190185.db2.gz	SGGFNMRCISYGBJ-UHFFFAOYSA-N	0	2	305.250	0.346	40	30		DCEBLN
O=C1NC(=O)C(=NNc2cc([N+](=O)[O-])ccc2Cl)C(=O)N1	ZINC000408730205	397358306	/nfs/dbraw/zinc/35/83/06/397358306.db2.gz	GBIARRNMDRSPKX-UHFFFAOYSA-N	0	2	311.641	0.382	40	30		DCEBLN
N#CCCN(CCC#N)[C@@H](Cc1cn(CCC#N)c[nH+]1)C(=O)[O-]	ZINC000001676500	395681092	/nfs/dbraw/zinc/68/10/92/395681092.db2.gz	IQBIPWSBSBQKND-AWEZNQCLSA-N	0	2	314.349	0.922	40	30		DCEBLN
O=C1NC(=O)C(=NNc2ccc(C(F)(F)F)cc2)C(=O)N1	ZINC000107896753	661295790	/nfs/dbraw/zinc/29/57/90/661295790.db2.gz	YTMUBWDZUDIHDC-UHFFFAOYSA-N	0	2	300.196	0.839	40	30		DCEBLN
NC(=O)NC(=O)CC1S/C(=N/N=C2CCCCC2)NC1=O	ZINC000016739636	182059396	/nfs/dbraw/zinc/05/93/96/182059396.db2.gz	JDJVTRGIJXKQJT-MRVPVSSYSA-N	0	2	311.367	0.479	40	30		DCEBLN
NC(=O)NC(=O)C[C@H]1S/C(=N/N=C2CCCCC2)NC1=O	ZINC000016739636	182059398	/nfs/dbraw/zinc/05/93/98/182059398.db2.gz	JDJVTRGIJXKQJT-MRVPVSSYSA-N	0	2	311.367	0.479	40	30		DCEBLN
NC(=O)NC(=O)CC1S/C(=N/N=C2CCCCC2)NC1=O	ZINC000016739635	182059357	/nfs/dbraw/zinc/05/93/57/182059357.db2.gz	JDJVTRGIJXKQJT-QMMMGPOBSA-N	0	2	311.367	0.479	40	30		DCEBLN
NC(=O)NC(=O)C[C@@H]1S/C(=N/N=C2CCCCC2)NC1=O	ZINC000016739635	182059359	/nfs/dbraw/zinc/05/93/59/182059359.db2.gz	JDJVTRGIJXKQJT-QMMMGPOBSA-N	0	2	311.367	0.479	40	30		DCEBLN
COc1ccc(CN=Nc2nc3c(nc[nH]c3=O)[nH]2)c(O)c1	ZINC000006024891	181307181	/nfs/dbraw/zinc/30/71/81/181307181.db2.gz	NROSRDJMZIHUOM-FZSIALSZSA-N	0	2	300.278	0.806	40	30		DCEBLN
O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)[C@H](CCO)S1	ZINC000006062567	181310120	/nfs/dbraw/zinc/31/01/20/181310120.db2.gz	ROFLLGNHBOYVRM-VIFPVBQESA-N	0	2	304.331	0.313	40	30		DCEBLN
CCS(=O)(=O)[C@H](CO)/C(=N/O)c1cccc([N+](=O)[O-])c1	ZINC000096524684	395754412	/nfs/dbraw/zinc/75/44/12/395754412.db2.gz	FLIFLKUACGERLW-PJSNMCHCSA-N	0	2	302.308	0.569	40	30		DCEBLN
Cc1c(C#N)c(=O)n(C[C@@H](C)O)c(O)c1CN1CCCOC1	ZINC000096193244	1175868006	/nfs/dbraw/zinc/86/80/06/1175868006.db2.gz	FTNLGKODVOLDPG-SNVBAGLBSA-N	0	2	307.350	0.295	40	30		DCEBLN