smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc(C#N)c2)C1C(=O)OC	ZINC000028758590	202176214	/nfs/dbraw/zinc/17/62/14/202176214.db2.gz	LROMWZWIANWJPU-GDGUIRGDSA-N	0	1	326.352	2.979	1	30		EFEFMN
CCC#CCN1CCC[C@H]1CNC(=O)c1ccc2ncsc2c1	ZINC000084711526	201368657	/nfs/dbraw/zinc/36/86/57/201368657.db2.gz	RUTJFDTXJCNTGK-HNNXBMFYSA-N	0	1	327.453	2.904	1	30		EFEFMN
CN1CCN(c2ccc(/C=C3\Oc4cccc(O)c4C3=O)cc2)CC1	ZINC000072106773	203163111	/nfs/dbraw/zinc/16/31/11/203163111.db2.gz	GLAXJNUFHXZJBI-AQTBWJFISA-N	0	1	336.391	2.760	1	30		EFEFMN
CN1CCN(c2nc(N)nc3c(-c4ccc(C#N)cc4)cccc32)CC1	ZINC000073220366	203260754	/nfs/dbraw/zinc/26/07/54/203260754.db2.gz	PTDJWQPNFNQWFW-UHFFFAOYSA-N	0	1	344.422	2.502	1	30		EFEFMN
COc1cc2c3c(c1[O-])-c1cc(O)ccc1C[C@H]3[N+](C)(C)CC2=O	ZINC000238784110	717163615	/nfs/dbraw/zinc/16/36/15/717163615.db2.gz	YATRTYZOXLKSOH-CQSZACIVSA-O	0	1	326.372	2.643	1	30		EFEFMN
CCC1(CC)C[C@H](CN2CCN(c3ccc(C#N)cc3)CC2)OC1=O	ZINC000103212805	219270201	/nfs/dbraw/zinc/27/02/01/219270201.db2.gz	WDNPALPOPVXITI-GOSISDBHSA-N	0	1	341.455	2.802	1	30		EFEFMN
CCC1(CC)C[C@@H](CN2CCN(c3ccc(C#N)cc3)CC2)OC1=O	ZINC000103212808	219270888	/nfs/dbraw/zinc/27/08/88/219270888.db2.gz	WDNPALPOPVXITI-SFHVURJKSA-N	0	1	341.455	2.802	1	30		EFEFMN
C=CCN1C[C@H]2[C@@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040392915	213296760	/nfs/dbraw/zinc/29/67/60/213296760.db2.gz	UHYKRQZIKNQPFD-NEWSRXKRSA-N	0	1	346.471	2.553	1	30		EFEFMN
C=CCN1C[C@@H]2[C@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040392787	213296305	/nfs/dbraw/zinc/29/63/05/213296305.db2.gz	UHYKRQZIKNQPFD-QXAKKESOSA-N	0	1	346.471	2.553	1	30		EFEFMN
COc1ccccc1[C@@H]1OC2Nc3cc([N+](=O)[O-])ccc3N=C2C1=O	ZINC000101604888	219143963	/nfs/dbraw/zinc/14/39/63/219143963.db2.gz	COQZWJMCORLEPK-INIZCTEOSA-N	0	1	339.307	2.951	3	30		EFEFMN
COc1ccccc1[C@@H]1OC2=C(Nc3ccc([N+](=O)[O-])cc3N2)C1=O	ZINC000101604888	219143966	/nfs/dbraw/zinc/14/39/66/219143966.db2.gz	COQZWJMCORLEPK-INIZCTEOSA-N	0	1	339.307	2.951	3	30		EFEFMN
CN1C(=O)C(=O)C(C(=O)c2ccccn2)[C@H]1c1cccc(Cl)c1	ZINC000073129834	216353676	/nfs/dbraw/zinc/35/36/76/216353676.db2.gz	XEKDOGCUYYQMOC-CQSZACIVSA-N	0	1	328.755	2.943	1	30		EFEFMN
CC#CC(=O)Nc1ccc2c(c1)C(=Cc1[nH]c(CC)nc1C)C(=O)N2	ZINC000072110139	216010415	/nfs/dbraw/zinc/01/04/15/216010415.db2.gz	XNSRFCSSCCIJPM-UVTDQMKNSA-N	0	1	334.379	2.735	1	30		EFEFMN
C=C1CC[C@H]2C(=C)CC[C@H]3[C@H](C[N@@H+]4CCC[C@H]4C(=O)[O-])C(=O)O[C@@H]3[C@@H]12	ZINC000013906700	560220946	/nfs/dbraw/zinc/22/09/46/560220946.db2.gz	XXYMNUOJMDOHBS-QQCJEOGWSA-N	0	1	345.439	2.626	1	30	biogenic,in-vitro	EFEFMN
C=CCN1C[C@H]2[C@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040380758	213294953	/nfs/dbraw/zinc/29/49/53/213294953.db2.gz	UHYKRQZIKNQPFD-NZSAHSFTSA-N	0	1	346.471	2.553	1	30		EFEFMN
COc1cccc2c(OC(C)C)c(C(=O)Nc3nn[nH]n3)sc21	ZINC000028086055	202164069	/nfs/dbraw/zinc/16/40/69/202164069.db2.gz	UKMFLTBVTPYDJE-UHFFFAOYSA-N	0	1	333.373	2.847	1	30		EFEFMN
N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1-c1cccc(F)c1	ZINC000029039683	202180175	/nfs/dbraw/zinc/18/01/75/202180175.db2.gz	BHWJBNOKLVMZOU-UHFFFAOYSA-N	0	1	336.370	2.761	1	30		EFEFMN
CC(=O)CC[C@H]1C=CC2=C(C(=O)c3cc(O)ccc3C2=O)[C@@]1(C)C=O	ZINC000014715615	560224879	/nfs/dbraw/zinc/22/48/79/560224879.db2.gz	DLOKNSHPNFRFJA-YUNKPMOVSA-N	0	1	338.359	2.828	1	30	biogenic,in-vitro	EFEFMN
CC(C)(c1c2oc(=O)ccc2c(O)c2c1OC(C)(C)CC2=O)[C@H]1CO1	ZINC000043024699	213553845	/nfs/dbraw/zinc/55/38/45/213553845.db2.gz	CEDVZLWAKZNRFQ-LLVKDONJSA-N	0	1	344.363	2.919	1	30		EFEFMN
CN1CCC[C@@H](Oc2nc3cccnc3nc2C#Cc2ccccc2)C1	ZINC000072178858	216066197	/nfs/dbraw/zinc/06/61/97/216066197.db2.gz	LRVHKDFMCKPQGF-QGZVFWFLSA-N	0	1	344.418	2.898	1	30		EFEFMN
CN1C(=O)C(=O)C(C(=O)c2ccccn2)[C@@H]1c1cccc(Cl)c1	ZINC000073129837	216353697	/nfs/dbraw/zinc/35/36/97/216353697.db2.gz	XEKDOGCUYYQMOC-AWEZNQCLSA-N	0	1	328.755	2.943	1	30		EFEFMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N)C1=O)O2	ZINC000067957234	215260690	/nfs/dbraw/zinc/26/06/90/215260690.db2.gz	SJYCIBPVJJQRSA-SFHVURJKSA-N	0	1	343.335	2.577	1	30		EFEFMN
C=CCN1C[C@@H]2[C@@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040862652	213395188	/nfs/dbraw/zinc/39/51/88/213395188.db2.gz	UHYKRQZIKNQPFD-UHOSZYNNSA-N	0	1	346.471	2.553	1	30		EFEFMN
N#Cc1ccc(N2CCC(c3nc4cccc(C(N)=O)c4[nH]3)CC2)cc1	ZINC000040865320	581100492	/nfs/dbraw/zinc/10/04/92/581100492.db2.gz	VZMBLEKOYWPSPQ-UHFFFAOYSA-N	0	1	345.406	2.917	1	30		EFEFMN
O=C1Nc2ccccc2C1=Nn1c(CCc2ccccc2)n[nH]c1=S	ZINC000103204786	219269555	/nfs/dbraw/zinc/26/95/55/219269555.db2.gz	ZFOAYZDEJLQUAB-UHFFFAOYSA-N	0	1	349.419	2.930	1	30		EFEFMN
N=C(NN=Cc1ccc(-c2cn3ccccc3n2)cc1)N1CCCC1	ZINC000040496542	213321087	/nfs/dbraw/zinc/32/10/87/213321087.db2.gz	LTPBUZNHEOKFJN-BKUYFWCQSA-N	0	1	332.411	2.955	1	30		EFEFMN
CC1=C(CCC2=CC(=O)O[C@H]2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)C1=O	ZINC000015110634	560228364	/nfs/dbraw/zinc/22/83/64/560228364.db2.gz	XMFSQKSJFSGAHJ-AJYBTWMASA-N	0	1	348.439	2.661	1	30	biogenic,in-vitro	EFEFMN
O=C1c2nc[nH]c2C(=O)C(Nc2ccc(F)cc2)=C1Br	ZINC000027107575	202152876	/nfs/dbraw/zinc/15/28/76/202152876.db2.gz	AIYZXWLXKKDKKU-UHFFFAOYSA-N	0	1	336.120	2.646	1	30		EFEFMN
O=C1c2nc[nH]c2C(=O)C(Br)=C1Nc1ccc(F)cc1	ZINC000027107575	202152878	/nfs/dbraw/zinc/15/28/78/202152878.db2.gz	AIYZXWLXKKDKKU-UHFFFAOYSA-N	0	1	336.120	2.646	1	30		EFEFMN
COc1ccc2c(c1)sc(C(=O)Nc1nn[nH]n1)c2OC(C)C	ZINC000028093704	202165745	/nfs/dbraw/zinc/16/57/45/202165745.db2.gz	BENJGMCFKJEIAV-UHFFFAOYSA-N	0	1	333.373	2.847	1	30		EFEFMN
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CC[C@@H](F)C3)[C@@H]2CC1	ZINC000102987349	204057650	/nfs/dbraw/zinc/05/76/50/204057650.db2.gz	VPMJZVOSJGGYIN-GVYBRPSOSA-N	0	1	337.435	2.866	1	30		EFEFMN
C=C1N=C(C)C(C(=O)OC)[C@H](c2cccc(C#N)c2)C1C(=O)OC	ZINC000100015279	219088291	/nfs/dbraw/zinc/08/82/91/219088291.db2.gz	LROMWZWIANWJPU-DXFLKOCDSA-N	0	1	326.352	2.979	1	30		EFEFMN
CCC[C@@H]1C(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@@H]34)[nH]c2N(CCC)C1=O	ZINC000100369618	219097328	/nfs/dbraw/zinc/09/73/28/219097328.db2.gz	NJYNSYQBNSDGIQ-RJSFJBSNSA-N	0	1	343.427	2.656	1	30	investigational	EFEFMN
CCC[C@H]1C(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@@H]34)[nH]c2N(CCC)C1=O	ZINC000100369621	219097407	/nfs/dbraw/zinc/09/74/07/219097407.db2.gz	NJYNSYQBNSDGIQ-XSJMVCKYSA-N	0	1	343.427	2.656	1	30	investigational	EFEFMN
COc1ccccc1[C@H]1OC2Nc3cc([N+](=O)[O-])ccc3N=C2C1=O	ZINC000101604882	219144050	/nfs/dbraw/zinc/14/40/50/219144050.db2.gz	COQZWJMCORLEPK-MRXNPFEDSA-N	0	1	339.307	2.951	3	30		EFEFMN
COc1ccccc1[C@H]1OC2=C(Nc3ccc([N+](=O)[O-])cc3N2)C1=O	ZINC000101604882	219144053	/nfs/dbraw/zinc/14/40/53/219144053.db2.gz	COQZWJMCORLEPK-MRXNPFEDSA-N	0	1	339.307	2.951	3	30		EFEFMN
CN1CCN(CCNC(=S)Nc2c(Cl)cccc2Cl)CC1	ZINC000028771389	1099455947	/nfs/dbraw/zinc/45/59/47/1099455947.db2.gz	ZUXWPOQCIBTFFH-UHFFFAOYSA-N	0	1	347.315	2.939	1	30		EFEFMN
C#CCOc1ccc(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)cc1	ZINC000096933904	1108384571	/nfs/dbraw/zinc/38/45/71/1108384571.db2.gz	VSBPGESPKIEFSR-UHFFFAOYSA-N	0	1	346.434	2.994	1	30		EFEFMN
CCOC(=O)C(=CN=c1cc[nH]c(-c2ccncc2)n1)C(=O)OCC	ZINC000100053491	219089735	/nfs/dbraw/zinc/08/97/35/219089735.db2.gz	KJPSCDXCPHRZGO-GPHKIIPKSA-N	0	1	342.355	2.610	1	30		EFEFMN
COc1cc(C(=O)C2=C[C@@H]3C=CN(C)[C@@H]3C=C2)cc(OC)c1OC	ZINC000169313036	533506107	/nfs/dbraw/zinc/50/61/07/533506107.db2.gz	INUOZZRSBQQKHX-SWLSCSKDSA-N	0	1	327.380	2.835	1	30		EFEFMN
N#Cc1c[nH]c(C(=O)Nc2ccc(C(N)=O)cc2C2=CCCCC2)n1	ZINC000103290035	219284860	/nfs/dbraw/zinc/28/48/60/219284860.db2.gz	VOAYWJAHIYVVPX-UHFFFAOYSA-N	0	1	335.367	2.590	1	30		EFEFMN
CN1CCC[C@H](Oc2nc3cccnc3nc2C#Cc2ccccc2)C1	ZINC000072178857	216065877	/nfs/dbraw/zinc/06/58/77/216065877.db2.gz	LRVHKDFMCKPQGF-KRWDZBQOSA-N	0	1	344.418	2.898	1	30		EFEFMN
CN1CCN(c2ncnc3ccc(-c4ccccc4C#N)cc32)CC1	ZINC000004268032	135663288	/nfs/dbraw/zinc/66/32/88/135663288.db2.gz	ZIGNDRSACJSEPX-UHFFFAOYSA-N	0	1	329.407	2.920	1	30		EFEFMN
C=C1N=C(C)C(C(=O)OC)[C@@H](c2ccccc2C#N)C1C(=O)OC	ZINC000026182133	212510039	/nfs/dbraw/zinc/51/00/39/212510039.db2.gz	TYIQRJMTAWESSU-GDGUIRGDSA-N	0	1	326.352	2.979	1	30		EFEFMN
CN1CCN(c2nc(N)nc3cc(-c4ccc(C#N)cc4)ccc32)CC1	ZINC000073222635	216366836	/nfs/dbraw/zinc/36/68/36/216366836.db2.gz	SAWMJDZZDANVFD-UHFFFAOYSA-N	0	1	344.422	2.502	1	30		EFEFMN
CN1CCN(c2nc(-c3cccc(C#N)c3)nc3ccccc32)CC1	ZINC000004268383	135663138	/nfs/dbraw/zinc/66/31/38/135663138.db2.gz	RJYHBAYFWQBLHK-UHFFFAOYSA-N	0	1	329.407	2.920	1	30		EFEFMN
CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cc2ccccc2o1	ZINC000040401531	581095201	/nfs/dbraw/zinc/09/52/01/581095201.db2.gz	PGMJGCLXTLSETF-KBPBESRZSA-N	0	1	329.375	2.720	1	30		EFEFMN
O=C1c2ccc(C#Cc3ccccc3)cc2CCN1CCN1CCC1	ZINC000066098623	215010152	/nfs/dbraw/zinc/01/01/52/215010152.db2.gz	QLNMGDBQBWVIHV-UHFFFAOYSA-N	0	1	330.431	2.790	1	30		EFEFMN
C=C(C)[C@H]1CC(=O)[C@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@@H]1[C@@]42CC[N@H+]3C	ZINC000169309926	526822191	/nfs/dbraw/zinc/82/21/91/526822191.db2.gz	PHAAEAIURHWQGX-KJFKYOOQSA-N	0	1	339.435	2.736	1	30		EFEFMN
COc1cc(OC)c2c(c1OC)C(C)=C1C(=O)[C@H](C)[C@H](O)C=C1C2=O	ZINC000069482145	560078442	/nfs/dbraw/zinc/07/84/42/560078442.db2.gz	PSXWJVKJZLRIKT-LDYMZIIASA-N	0	1	344.363	2.671	1	30	biogenic,in-vitro	EFEFMN
CN1CCN(c2ccc3[nH]c(-c4ccc(F)cc4C#N)nc3c2)CC1	ZINC000587159250	1316552384	/nfs/dbraw/zinc/55/23/84/1316552384.db2.gz	VQZIHMVVNILVJU-UHFFFAOYSA-N	0	1	335.386	2.992	1	30		EFEFMN
CN1CCN(c2ccc3[nH]c(-c4ccc(C#N)c(F)c4)nc3c2)CC1	ZINC000587142734	1316552391	/nfs/dbraw/zinc/55/23/91/1316552391.db2.gz	ASAIDOAMROBOHL-UHFFFAOYSA-N	0	1	335.386	2.992	1	30		EFEFMN