smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)CC1=C(C)C(=NNc2ccc(-c3ccc(N)c(OC)c3)cc2OC)C(=O)C(C)=C1	ZINC000005389840	520743895	/nfs/dbraw/zinc/74/38/95/520743895.db2.gz	TTXQYGQKRNBEHG-QVIHXGFCSA-N	0	3	462.594	6.533	40	10		JKCBHN
CCN(CC)CC1=C(C)C(=NNc2ccc(-c3ccc(N)c(OC)c3)cc2OC)C(=O)C(C)=C1	ZINC000017106774	556216989	/nfs/dbraw/zinc/21/69/89/556216989.db2.gz	TTXQYGQKRNBEHG-FLWNBWAVSA-N	0	3	462.594	6.533	40	10		JKCBHN
COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccc(OC)cc4[O-])C=C3C)nc2c1	ZINC000072321003	560077676	/nfs/dbraw/zinc/07/76/76/560077676.db2.gz	RRJUARBAJDTDEV-FIXSFTCYSA-N	0	3	491.632	5.251	40	10	biogenic,in-vitro	JKCBHN
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(C(F)(F)F)c1	ZINC000223255032	569905094	/nfs/dbraw/zinc/90/50/94/569905094.db2.gz	CTSKIAPQVNVTTD-GOTSBHOMSA-N	0	3	487.595	5.042	40	10		JKCBHN
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1C(F)(F)F	ZINC000223266213	569905420	/nfs/dbraw/zinc/90/54/20/569905420.db2.gz	LVKLBVZZNNFCBM-PKTZIBPZSA-N	0	3	487.595	5.042	40	10		JKCBHN
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc(C(F)(F)F)c(N)cc21	ZINC000004773050	194398657	/nfs/dbraw/zinc/39/86/57/194398657.db2.gz	JIMUNXVPDAGXFM-UHFFFAOYSA-N	0	3	476.480	5.113	40	10		JKCBHN
CCN(CC)CC1=CC(=NNc2ccc3c(c2)c2ccccc2n3CC)c2ccccc2C1=O	ZINC000005390018	520741540	/nfs/dbraw/zinc/74/15/40/520741540.db2.gz	RQSNAHRJONXCMV-NVQSTNCTSA-N	0	3	450.586	7.930	40	10		JKCBHN
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1	ZINC000022451073	525682352	/nfs/dbraw/zinc/68/23/52/525682352.db2.gz	SUSDGTMJKOGWSZ-UHFFFAOYSA-N	0	3	462.981	5.247	40	10	in-vitro	JKCBHN
Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(N(C)C)cc2)C1	ZINC000008624036	527521027	/nfs/dbraw/zinc/52/10/27/527521027.db2.gz	PHCHWQRLXLGKBX-IFMALSPDSA-N	0	3	454.540	5.776	40	10	biogenic,in-vitro	JKCBHN
CCC1=C(c2ccc(OC)cc2)C(C)(C)Oc2c1cc(C[NH+]1CCCC1)c([O-])c2CN1CCCC1	ZINC000001867653	553999511	/nfs/dbraw/zinc/99/95/11/553999511.db2.gz	XTPQZIATVUXMSN-UHFFFAOYSA-N	0	3	476.661	6.084	40	10		JKCBHN
COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH2+]Cc4ccccc4[O-])C=C3C)nc2c1	ZINC000072321009	560077848	/nfs/dbraw/zinc/07/78/48/560077848.db2.gz	SBUMKNRYCRABRJ-VABKMULXSA-N	0	3	461.606	5.242	40	10	biogenic,in-vitro	JKCBHN
CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(CC)CC)cc4)[C@@H]3C2=O)cc1	ZINC000101149374	569784604	/nfs/dbraw/zinc/78/46/04/569784604.db2.gz	SDFGADUTZMUCIW-IARZGTGTSA-N	0	3	499.611	5.373	40	10		JKCBHN
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Cl)cc1Cl	ZINC000223271750	569905627	/nfs/dbraw/zinc/90/56/27/569905627.db2.gz	WGVJBIWWNZKCEJ-GOTSBHOMSA-N	0	3	488.488	5.330	40	10		JKCBHN
CCN(CC)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000018126933	556291620	/nfs/dbraw/zinc/29/16/20/556291620.db2.gz	KDWPXBAHHVCUNV-DSITVLBTSA-N	0	3	475.976	5.237	40	10		JKCBHN
COc1cc(/N=N\c2cc(CN(C)C)cc3ncccc23)c(OC)cc1/N=N\c1ccc([N+](=O)[O-])cc1	ZINC000104209881	569843254	/nfs/dbraw/zinc/84/32/54/569843254.db2.gz	XQYJMZDUTFYABG-BRMDCIMDSA-N	0	3	499.531	7.053	40	10		JKCBHN
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc2ccccc21	ZINC000223264542	569905341	/nfs/dbraw/zinc/90/53/41/569905341.db2.gz	HOCVMXMCHORLDE-RRPNLBNLSA-N	0	3	469.658	5.176	40	10		JKCBHN
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1C(F)(F)F	ZINC000223266158	569905351	/nfs/dbraw/zinc/90/53/51/569905351.db2.gz	LVKLBVZZNNFCBM-DHIUTWEWSA-N	0	3	487.595	5.042	40	10		JKCBHN
CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1[O-]	ZINC000001568075	194128298	/nfs/dbraw/zinc/12/82/98/194128298.db2.gz	ZXODOMROLXVJNM-UHFFFAOYSA-N	0	3	466.412	7.500	40	10		JKCBHN
CCN(CC)C(=O)N1CCN(c2ccc(Nc3c4ccccc4nc4ccccc43)cc2)CC1	ZINC000016678381	520505760	/nfs/dbraw/zinc/50/57/60/520505760.db2.gz	YQZCCKLSHVYXLM-UHFFFAOYSA-N	0	3	453.590	5.715	40	10		JKCBHN
CCN(CC)CC1=CC(=NNc2ccc(-c3ccc(N)c(OC)c3)cc2OC)c2ccccc2C1=O	ZINC000005389975	520741324	/nfs/dbraw/zinc/74/13/24/520741324.db2.gz	VCVGFQHHBLCJJT-QNEJGDQOSA-N	0	3	484.600	7.069	40	10		JKCBHN
COc1cc(/N=N\c2cc(CN(C)C)cc3ncccc23)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1	ZINC000017122411	556219891	/nfs/dbraw/zinc/21/98/91/556219891.db2.gz	XQYJMZDUTFYABG-MCDSGTGBSA-N	0	3	499.531	7.053	40	10		JKCBHN
CCN(CC)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000101157121	569784830	/nfs/dbraw/zinc/78/48/30/569784830.db2.gz	KDWPXBAHHVCUNV-SDHOMARFSA-N	0	3	475.976	5.237	40	10		JKCBHN
CCN(CC)CC1=CC(=NNc2ccc(-c3ccc(N)c(OC)c3)cc2OC)c2ccccc2C1=O	ZINC000104201552	569843033	/nfs/dbraw/zinc/84/30/33/569843033.db2.gz	VCVGFQHHBLCJJT-MVJHLKBCSA-N	0	3	484.600	7.069	40	10		JKCBHN
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1Cl	ZINC000223271333	569905622	/nfs/dbraw/zinc/90/56/22/569905622.db2.gz	QTZLBMMLJZXULN-DHIUTWEWSA-N	0	3	488.488	5.330	40	10		JKCBHN
COc1ccc(N2CCN(C(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)CC2)cc1	ZINC000408925180	570078298	/nfs/dbraw/zinc/07/82/98/570078298.db2.gz	KTTYYHPEFXKFGC-UHFFFAOYSA-N	0	3	483.656	5.112	40	10		JKCBHN
Cc1cc(-c2cnc(C(C)(C)C)nc2C2CCN(Cc3ccc(N4CCCC4)cc3)CC2)on1	ZINC000257344965	570151845	/nfs/dbraw/zinc/15/18/45/570151845.db2.gz	ZZKBIXBGYJFWSW-UHFFFAOYSA-N	0	3	459.638	5.717	40	10		JKCBHN
CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(CC)CC)cc4)[C@H]3C2=O)cc1	ZINC000013777437	555617152	/nfs/dbraw/zinc/61/71/52/555617152.db2.gz	SDFGADUTZMUCIW-PKTNWEFCSA-N	0	3	499.611	5.373	40	10		JKCBHN
CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000101025827	569779950	/nfs/dbraw/zinc/77/99/50/569779950.db2.gz	KRJYEFZBUAXKED-VABKMULXSA-N	0	3	482.367	5.111	40	10		JKCBHN
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc2ccccc21	ZINC000223264590	569905347	/nfs/dbraw/zinc/90/53/47/569905347.db2.gz	HOCVMXMCHORLDE-SVBPBHIXSA-N	0	3	469.658	5.176	40	10		JKCBHN
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1Cl	ZINC000223271447	569905666	/nfs/dbraw/zinc/90/56/66/569905666.db2.gz	QTZLBMMLJZXULN-XZOQPEGZSA-N	0	3	488.488	5.330	40	10		JKCBHN
CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(CC)CC)cc4)[C@H]3C2=O)cc1	ZINC000009159889	554949515	/nfs/dbraw/zinc/94/95/15/554949515.db2.gz	SDFGADUTZMUCIW-FCEKVYKBSA-N	0	3	499.611	5.373	40	10		JKCBHN
CCCCCCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C	ZINC000009310211	555085875	/nfs/dbraw/zinc/08/58/75/555085875.db2.gz	UJSGOICYYICMBC-LAPLDCDFSA-N	0	3	451.699	6.178	40	10		JKCBHN
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1C(F)(F)F	ZINC000223266315	569905428	/nfs/dbraw/zinc/90/54/28/569905428.db2.gz	LVKLBVZZNNFCBM-GOTSBHOMSA-N	0	3	487.595	5.042	40	10		JKCBHN
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1Cl	ZINC000223271507	569905672	/nfs/dbraw/zinc/90/56/72/569905672.db2.gz	QTZLBMMLJZXULN-GOTSBHOMSA-N	0	3	488.488	5.330	40	10		JKCBHN
Cc1ccc([O-])c(C[NH+]2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c1	ZINC000257336975	570149461	/nfs/dbraw/zinc/14/94/61/570149461.db2.gz	YQWDGTDHLSAZOX-UHFFFAOYSA-N	0	3	472.629	5.411	40	10		JKCBHN
COc1cc(/N=N/c2cc(CN(C)C)cc3ncccc23)c(OC)cc1/N=N/c1ccc([N+](=O)[O-])cc1	ZINC000005648433	522015514	/nfs/dbraw/zinc/01/55/14/522015514.db2.gz	XQYJMZDUTFYABG-FUEWEDNTSA-N	0	3	499.531	7.053	40	10		JKCBHN
CCCCCCC1(O)[C@@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C	ZINC000009310212	555085878	/nfs/dbraw/zinc/08/58/78/555085878.db2.gz	UJSGOICYYICMBC-UWJJZEFNSA-N	0	3	451.699	6.178	40	10		JKCBHN
CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000013750273	555608730	/nfs/dbraw/zinc/60/87/30/555608730.db2.gz	KRJYEFZBUAXKED-VJBWXMMDSA-N	0	3	482.367	5.111	40	10		JKCBHN
CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(CC)CC)cc4)[C@@H]3C2=O)cc1	ZINC000101149366	569784571	/nfs/dbraw/zinc/78/45/71/569784571.db2.gz	SDFGADUTZMUCIW-KCHLEUMXSA-N	0	3	499.611	5.373	40	10		JKCBHN
CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102722382	569817346	/nfs/dbraw/zinc/81/73/46/569817346.db2.gz	KRJYEFZBUAXKED-XPWALMASSA-N	0	3	482.367	5.111	40	10		JKCBHN
CCN(CC)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102755018	569821372	/nfs/dbraw/zinc/82/13/72/569821372.db2.gz	KDWPXBAHHVCUNV-DSNGMDLFSA-N	0	3	475.976	5.237	40	10		JKCBHN
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(C(F)(F)F)c1	ZINC000223254976	569905029	/nfs/dbraw/zinc/90/50/29/569905029.db2.gz	CTSKIAPQVNVTTD-XZOQPEGZSA-N	0	3	487.595	5.042	40	10		JKCBHN
COc1ccc2nc3cc(Cl)ccc3c(NCCCNc3cc(OC)cc4cccnc43)c2c1	ZINC000004821504	525682171	/nfs/dbraw/zinc/68/21/71/525682171.db2.gz	RXDZLKUJCJDOBW-UHFFFAOYSA-N	0	3	472.976	6.521	40	10		JKCBHN
CCCCCCC1(O)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C	ZINC000009309909	555085363	/nfs/dbraw/zinc/08/53/63/555085363.db2.gz	UJSGOICYYICMBC-MPPVQRIUSA-N	0	3	451.699	6.178	40	10		JKCBHN
CCCCCCC1(O)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C	ZINC000009309908	555085378	/nfs/dbraw/zinc/08/53/78/555085378.db2.gz	UJSGOICYYICMBC-FOPBRNFPSA-N	0	3	451.699	6.178	40	10		JKCBHN
CCN(CC)CC1=CC(=NNc2ccc3c(c2)c2ccccc2n3CC)c2ccccc2C1=O	ZINC000104202371	569842980	/nfs/dbraw/zinc/84/29/80/569842980.db2.gz	RQSNAHRJONXCMV-KTMFPKCZSA-N	0	3	450.586	7.930	40	10		JKCBHN
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(C(F)(F)F)c1	ZINC000223254878	569905016	/nfs/dbraw/zinc/90/50/16/569905016.db2.gz	CTSKIAPQVNVTTD-DHIUTWEWSA-N	0	3	487.595	5.042	40	10		JKCBHN
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(C(F)(F)F)c1	ZINC000223254925	569905033	/nfs/dbraw/zinc/90/50/33/569905033.db2.gz	CTSKIAPQVNVTTD-PKTZIBPZSA-N	0	3	487.595	5.042	40	10		JKCBHN
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc2ccccc21	ZINC000223264425	569905349	/nfs/dbraw/zinc/90/53/49/569905349.db2.gz	HOCVMXMCHORLDE-KAYWLYCHSA-N	0	3	469.658	5.176	40	10		JKCBHN
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc2ccccc21	ZINC000223264486	569905377	/nfs/dbraw/zinc/90/53/77/569905377.db2.gz	HOCVMXMCHORLDE-SXOMAYOGSA-N	0	3	469.658	5.176	40	10		JKCBHN
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1C(F)(F)F	ZINC000223266266	569905406	/nfs/dbraw/zinc/90/54/06/569905406.db2.gz	LVKLBVZZNNFCBM-XZOQPEGZSA-N	0	3	487.595	5.042	40	10		JKCBHN
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Cl)cc1Cl	ZINC000223271646	569905611	/nfs/dbraw/zinc/90/56/11/569905611.db2.gz	WGVJBIWWNZKCEJ-PKTZIBPZSA-N	0	3	488.488	5.330	40	10		JKCBHN
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1Cl	ZINC000223271395	569905632	/nfs/dbraw/zinc/90/56/32/569905632.db2.gz	QTZLBMMLJZXULN-PKTZIBPZSA-N	0	3	488.488	5.330	40	10		JKCBHN
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Cl)cc1Cl	ZINC000223271704	569905653	/nfs/dbraw/zinc/90/56/53/569905653.db2.gz	WGVJBIWWNZKCEJ-XZOQPEGZSA-N	0	3	488.488	5.330	40	10		JKCBHN
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Cl)cc1Cl	ZINC000223271584	569905677	/nfs/dbraw/zinc/90/56/77/569905677.db2.gz	WGVJBIWWNZKCEJ-DHIUTWEWSA-N	0	3	488.488	5.330	40	10		JKCBHN
CCN(CC)c1ccc(CNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1	ZINC000224081689	569932671	/nfs/dbraw/zinc/93/26/71/569932671.db2.gz	HMOKRJIGHMHSNH-UHFFFAOYSA-N	0	3	469.673	5.918	40	10		JKCBHN
Cc1cc(-c2cnc(C(C)(C)C)nc2C2CCN(C/C=C/c3ccc(N(C)C)cc3)CC2)on1	ZINC000257315312	570143106	/nfs/dbraw/zinc/14/31/06/570143106.db2.gz	VATHVELRIOMOMP-BQYQJAHWSA-N	0	3	459.638	5.696	40	10		JKCBHN