smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1[n-][nH]c2c(O)n(-c3ccc(C#N)cc3)c(=O)c1-2	ZINC000004170801	181081557	/nfs/dbraw/zinc/08/15/57/181081557.db2.gz	JCSAIYGGCSTABQ-GHMZBOCLSA-N	-1	0	312.285	-0.061	50	30		DBEARM
CCC#CCN1CCN(CCC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000091847606	193116683	/nfs/dbraw/zinc/11/66/83/193116683.db2.gz	MNRCPVYTDSZABH-QWHCGFSZSA-N	-1	0	314.407	-0.342	50	30		DBEARM
CC1(CCC(=O)ON2C(=O)C[C@H](S(=O)(=O)[O-])C2=O)N=N1	ZINC000257373207	392897977	/nfs/dbraw/zinc/89/79/77/392897977.db2.gz	QNXNKDMKGUEUOL-YFKPBYRVSA-N	-1	0	305.268	-0.578	50	30		DBEARM
CCC(=O)OC(C#N)=N[N-]c1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000009310193	382691551	/nfs/dbraw/zinc/69/15/51/382691551.db2.gz	LBURMEJPVLHEHP-SOFYXZRVSA-N	-1	0	319.281	-0.838	50	30		DBEARM
O=C1NC(=O)C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1	ZINC000005438233	181243070	/nfs/dbraw/zinc/24/30/70/181243070.db2.gz	LXGIUDACFWGRKJ-UHFFFAOYSA-N	-1	0	322.193	-0.363	50	30		DBEARM
C=CCN1C(=O)[N-]C(=O)C(=CNCCN2CCOCC2)C1=O	ZINC000020023611	182179954	/nfs/dbraw/zinc/17/99/54/182179954.db2.gz	CTVRLIFYYQKYLB-ZHACJKMWSA-N	-1	0	308.338	-0.944	50	30		DBEARM
NS(=O)(=O)c1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000002423849	374279047	/nfs/dbraw/zinc/27/90/47/374279047.db2.gz	WHAXHCODJXBILH-UHFFFAOYSA-N	-1	0	311.279	-0.692	50	30		DBEARM
C=CCNC(=S)NN[C@@]([O-])(C(=O)OCC)C(F)(F)F	ZINC000004207829	181085231	/nfs/dbraw/zinc/08/52/31/181085231.db2.gz	FUDJVCNTLZUPLO-MRVPVSSYSA-N	-1	0	301.290	-0.045	50	30		DBEARM
CC(=O)C(=N[N-]c1nc[nH]c1C(=O)N1CCOCC1)C(C)=O	ZINC000005799103	181284906	/nfs/dbraw/zinc/28/49/06/181284906.db2.gz	KLCIXEZTGFSNQG-UHFFFAOYSA-N	-1	0	307.310	-0.172	50	30		DBEARM
Cc1ccc(S(=O)(=O)N=C2NCN(CC(=O)[O-])CN2)cc1	ZINC000001215836	374239677	/nfs/dbraw/zinc/23/96/77/374239677.db2.gz	DOVUDVHTQOCRIJ-UHFFFAOYSA-N	-1	0	312.351	-0.466	50	30		DBEARM
CN1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000009530998	374306908	/nfs/dbraw/zinc/30/69/08/374306908.db2.gz	SCHBPAMPXPGECB-XROKHUORSA-N	-1	0	320.392	-0.032	50	30		DBEARM
CN1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000009530996	374306979	/nfs/dbraw/zinc/30/69/79/374306979.db2.gz	SCHBPAMPXPGECB-BZZIXFRZSA-N	-1	0	320.392	-0.032	50	30		DBEARM
C=CCn1c(SCC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C	ZINC000000287489	378457497	/nfs/dbraw/zinc/45/74/97/378457497.db2.gz	WIMSLWJYNKMLIP-UHFFFAOYSA-N	-1	0	310.335	-0.204	50	30		DBEARM
N#Cc1cccnc1N1CCN(C(=O)COCC(=O)[O-])CC1	ZINC000000151332	382394359	/nfs/dbraw/zinc/39/43/59/382394359.db2.gz	ROSGYMRRRLJBGP-UHFFFAOYSA-N	-1	0	304.306	-0.297	50	30		DBEARM
O=C([O-])CNC(=O)CNC=C1C(=O)Oc2ccccc2C1=O	ZINC000100916506	392417132	/nfs/dbraw/zinc/41/71/32/392417132.db2.gz	NCOCUEPQCBTDDX-UITAMQMPSA-N	-1	0	304.258	-0.537	50	30		DBEARM
CC(C)(O)C#Cc1ccccc1C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000004196125	181083932	/nfs/dbraw/zinc/08/39/32/181083932.db2.gz	UCTVHXMLHZLBKB-LBPRGKRZSA-N	-1	0	318.329	-0.133	50	30		DBEARM
CCOC(=O)c1cccc(NN=C2C(=O)[N-]C(=O)NC2=O)c1	ZINC000012346008	376625731	/nfs/dbraw/zinc/62/57/31/376625731.db2.gz	PQJZHEPDIRTEDM-UHFFFAOYSA-N	-1	0	304.262	-0.003	50	30		DBEARM
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@H]2C(=O)[O-])C1=O	ZINC000262693448	380197135	/nfs/dbraw/zinc/19/71/35/380197135.db2.gz	WPNZBZZQHHAWSF-VIFPVBQESA-N	-1	0	323.305	-0.571	50	30		DBEARM
Nc1nc(/C(=N\[O-])C(=O)NCCCN2CCOCC2)cs1	ZINC000020028326	527541228	/nfs/dbraw/zinc/54/12/28/527541228.db2.gz	VUVLHTSSXAZTLK-MHWRWJLKSA-N	-1	0	313.383	-0.258	50	30		DBEARM
CCC(=O)OC(C#N)=N[N-]c1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000000447665	180794450	/nfs/dbraw/zinc/79/44/50/180794450.db2.gz	LBURMEJPVLHEHP-OMCISZLKSA-N	-1	0	319.281	-0.838	50	30		DBEARM
C=CCn1c(C)cn2c1nc1c2c(=O)n(CC(=O)[O-])c(=O)n1C	ZINC000013733353	378444073	/nfs/dbraw/zinc/44/40/73/378444073.db2.gz	KPTWAQQHBFBFND-UHFFFAOYSA-N	-1	0	317.305	-0.272	50	30		DBEARM
C=CCN1C(=O)[N-]C(=O)C(=C(C)NCCN2CCOCC2)C1=O	ZINC000000531699	375520190	/nfs/dbraw/zinc/52/01/90/375520190.db2.gz	HNQYUZRZZMHSBG-VAWYXSNFSA-N	-1	0	322.365	-0.553	50	30		DBEARM
CC(C)(O)C#Cc1ccccc1C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000004196126	181083974	/nfs/dbraw/zinc/08/39/74/181083974.db2.gz	UCTVHXMLHZLBKB-GFCCVEGCSA-N	-1	0	318.329	-0.133	50	30		DBEARM
CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])s1	ZINC000004694286	181137928	/nfs/dbraw/zinc/13/79/28/181137928.db2.gz	OEHBSWZJDNRXFR-VIFPVBQESA-N	-1	0	324.358	-0.071	50	30		DBEARM
O=C1[N-]C(=S)NC(=O)C1=NNc1ccc2c(c1)OCCO2	ZINC000005687379	181272879	/nfs/dbraw/zinc/27/28/79/181272879.db2.gz	JEVKAQMSRIBOSB-UHFFFAOYSA-N	-1	0	306.303	-0.243	50	30		DBEARM
CN1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000009530999	374306349	/nfs/dbraw/zinc/30/63/49/374306349.db2.gz	SCHBPAMPXPGECB-HXJAVRHZSA-N	-1	0	320.392	-0.032	50	30		DBEARM
COCCn1nc(C(=O)Nc2nc(C#N)c(C#N)[n-]2)ccc1=O	ZINC000026270235	264279728	/nfs/dbraw/zinc/27/97/28/264279728.db2.gz	ITTZXNPCACYXNB-UHFFFAOYSA-N	-1	0	313.277	-0.392	50	30		DBEARM
CC(C)(O)C#Cc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])s1	ZINC000004694288	181137544	/nfs/dbraw/zinc/13/75/44/181137544.db2.gz	OEHBSWZJDNRXFR-SECBINFHSA-N	-1	0	324.358	-0.071	50	30		DBEARM
COc1ccc([C@@]2(O)NC(=O)c3c2c(C#N)c(N)[n-]c3=O)cc1	ZINC000035326395	379662460	/nfs/dbraw/zinc/66/24/60/379662460.db2.gz	WNFJEGOEZWFCKM-HNNXBMFYSA-N	-1	0	312.285	-0.226	50	30		DBEARM
CC1(CCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)[O-])C2=O)N=N1	ZINC000257373206	392897067	/nfs/dbraw/zinc/89/70/67/392897067.db2.gz	QNXNKDMKGUEUOL-RXMQYKEDSA-N	-1	0	305.268	-0.578	50	30		DBEARM
C=CCN1C[C@@]2(C(=O)[O-])CN(C(=O)CCOCC)C[C@H]2C1=O	ZINC000072427058	191161181	/nfs/dbraw/zinc/16/11/81/191161181.db2.gz	DTCVRMNZYGQQCQ-XHDPSFHLSA-N	-1	0	310.350	-0.029	50	30		DBEARM
CC(=O)N(C)c1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000004179726	181082257	/nfs/dbraw/zinc/08/22/57/181082257.db2.gz	YDSXFDPEABXCEC-UHFFFAOYSA-N	-1	0	303.278	-0.197	50	30		DBEARM
C=CCNC(=S)NN[C@]([O-])(C(=O)OCC)C(F)(F)F	ZINC000004207832	181085337	/nfs/dbraw/zinc/08/53/37/181085337.db2.gz	FUDJVCNTLZUPLO-QMMMGPOBSA-N	-1	0	301.290	-0.045	50	30		DBEARM
C=CCN1C(=O)[N-]C(=O)C(=C(C)NN2CCN(C)CC2)C1=O	ZINC000016956515	182065835	/nfs/dbraw/zinc/06/58/35/182065835.db2.gz	KXBKQSDMCXTONB-KHPPLWFESA-N	-1	0	307.354	-0.519	50	30		DBEARM
N#Cc1ccc(CS(=O)(=O)NCC(=O)NCC(=O)[O-])cc1	ZINC000035098321	378436189	/nfs/dbraw/zinc/43/61/89/378436189.db2.gz	FJADPWTXLYSIFK-UHFFFAOYSA-N	-1	0	311.319	-0.822	50	30		DBEARM
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@@H]2C(=O)[O-])C1=O	ZINC000262693447	380197001	/nfs/dbraw/zinc/19/70/01/380197001.db2.gz	WPNZBZZQHHAWSF-SECBINFHSA-N	-1	0	323.305	-0.571	50	30		DBEARM
COC(=O)[C@H](CO)[N-]S(=O)(=O)Cc1ccc(F)cc1C#N	ZINC000240407452	380783442	/nfs/dbraw/zinc/78/34/42/380783442.db2.gz	FMGNRUJJQRJMEJ-NSHDSACASA-N	-1	0	316.310	-0.349	50	30		DBEARM
CC(C)CO[C@@H](C)C(=O)NCCn1cc(C#N)c(=O)[n-]c1=O	ZINC000585130944	392881082	/nfs/dbraw/zinc/88/10/82/392881082.db2.gz	GTJSDSOADJLAFK-JTQLQIEISA-N	-1	0	308.338	-0.002	50	30		DBEARM
CCOC(=O)c1[n-][nH]c2c(O)n(-c3ccc(C#N)cc3)c(=O)c1-2	ZINC000100712824	411683219	/nfs/dbraw/zinc/68/32/19/411683219.db2.gz	JCSAIYGGCSTABQ-MNOVXSKESA-N	-1	0	312.285	-0.061	50	30		DBEARM
Cc1no[n+]([O-])c1COc1ccc(C=Nn2[n-]nnc2=N)cc1	ZINC000886012620	807112753	/nfs/dbraw/zinc/11/27/53/807112753.db2.gz	TYUBJLWGEXUZJJ-UHFFFAOYSA-N	-1	0	316.281	-0.523	50	30		DBEARM
CN1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000009531001	374306007	/nfs/dbraw/zinc/30/60/07/374306007.db2.gz	SCHBPAMPXPGECB-NGQDWQTNSA-N	-1	0	320.392	-0.032	50	30		DBEARM
CCC#CCN1CCN(CC(=O)[O-])[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000077378761	378307980	/nfs/dbraw/zinc/30/79/80/378307980.db2.gz	UZWFBFMJAGRLMV-NWDGAFQWSA-N	-1	0	300.380	-0.732	50	30		DBEARM
C=CCS(=O)(=O)N1C[C@H]2C(=O)N(CC)C[C@@]2(C(=O)[O-])C1	ZINC000072419211	277878454	/nfs/dbraw/zinc/87/84/54/277878454.db2.gz	PQWATGAKTLCLGQ-JOYOIKCWSA-N	-1	0	302.352	-0.633	50	30		DBEARM
CCOC(=O)c1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000005334037	181231129	/nfs/dbraw/zinc/23/11/29/181231129.db2.gz	GTEWQMZLQVWHBT-UHFFFAOYSA-N	-1	0	304.262	-0.003	50	30		DBEARM
C=CC[C@@]1(CO)CCCN(C(=O)Cc2cc(=O)[nH][n-]c2=O)C1	ZINC000091952177	193130592	/nfs/dbraw/zinc/13/05/92/193130592.db2.gz	NPKNSRZEDJBBLC-OAHLLOKOSA-N	-1	0	307.350	-0.217	50	30		DBEARM
CCOC(=O)c1[n-][nH]c2c(O)n(-c3ccc(C#N)cc3)c(=O)c1-2	ZINC000100712813	411682348	/nfs/dbraw/zinc/68/23/48/411682348.db2.gz	JCSAIYGGCSTABQ-WDEREUQCSA-N	-1	0	312.285	-0.061	50	30		DBEARM
CCOC(=O)c1[n-][nH]c2c(O)n(-c3ccc(C#N)cc3)c(=O)c1-2	ZINC000100712819	411682646	/nfs/dbraw/zinc/68/26/46/411682646.db2.gz	JCSAIYGGCSTABQ-QWRGUYRKSA-N	-1	0	312.285	-0.061	50	30		DBEARM
N#Cc1cc2c([n-]c1=O)CCN(C(=O)Cn1ncccc1=O)C2	ZINC000225683170	186288969	/nfs/dbraw/zinc/28/89/69/186288969.db2.gz	NORKZLYQCDTXTK-UHFFFAOYSA-N	-1	0	311.301	-0.612	50	30		DBEARM
C=CC[C@]1(CO)CCCN(C(=O)Cc2cc(=O)[nH][n-]c2=O)C1	ZINC000091952175	193131059	/nfs/dbraw/zinc/13/10/59/193131059.db2.gz	NPKNSRZEDJBBLC-HNNXBMFYSA-N	-1	0	307.350	-0.217	50	30		DBEARM
CCn1nccc1/C=C\C(=O)c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000606442758	382644263	/nfs/dbraw/zinc/64/42/63/382644263.db2.gz	FVKDNXWWMJLDQC-WAYWQWQTSA-N	-1	0	304.306	-0.098	50	30		DBEARM
Nn1cnnc1NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000038167830	182994465	/nfs/dbraw/zinc/99/44/65/182994465.db2.gz	XBMSFWTXGAGVRF-QDEBKDIKSA-N	-1	0	308.214	-0.040	50	30		DBEARM
CC(C)CO[C@H](C)C(=O)NCCn1cc(C#N)c(=O)[n-]c1=O	ZINC000585130945	392881637	/nfs/dbraw/zinc/88/16/37/392881637.db2.gz	GTJSDSOADJLAFK-SNVBAGLBSA-N	-1	0	308.338	-0.002	50	30		DBEARM
O=C1[N-]C(=O)C(=NN=c2[nH]onc2-c2ccccc2)C(=O)N1	ZINC000005004682	181188824	/nfs/dbraw/zinc/18/88/24/181188824.db2.gz	PXVOPMHSZVPHCF-UHFFFAOYSA-N	-1	0	300.234	-0.130	50	30		DBEARM
COc1ccc([C@]2(O)NC(=O)c3c2c(C#N)c(N)[n-]c3=O)cc1	ZINC000035326399	379663396	/nfs/dbraw/zinc/66/33/96/379663396.db2.gz	WNFJEGOEZWFCKM-OAHLLOKOSA-N	-1	0	312.285	-0.226	50	30		DBEARM
CCOC(=O)c1ccccc1NN=C1C(=O)[N-]C(=O)NC1=O	ZINC000018191798	392780608	/nfs/dbraw/zinc/78/06/08/392780608.db2.gz	LGLNNUMPGRNKDC-UHFFFAOYSA-N	-1	0	304.262	-0.003	50	30		DBEARM