smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]C(=S)NC(=O)C1=CNCc1ccco1	ZINC000100121052	351780650	/nfs/dbraw/zinc/78/06/50/351780650.db2.gz	OMPBDUUOZRJKEF-UHFFFAOYSA-N	-1	1	251.267	-0.216	50	10		CBCAMM
O=C([O-])COc1ccccc1C=C1C(=O)NC(=O)NC1=O	ZINC000004808433	170020489	/nfs/dbraw/zinc/02/04/89/170020489.db2.gz	PTDKKWFXAVCWKW-UHFFFAOYSA-N	-1	1	290.231	-0.101	50	10		CBCAMM
CN(C)N=Nc1nc2c([n-]1)n(C)c(=O)n(C)c2=O	ZINC000253996298	419596059	/nfs/dbraw/zinc/59/60/59/419596059.db2.gz	XSMQMOYXSNWSHW-UHFFFAOYSA-N	-1	1	251.250	-0.479	50	10		CBCAMM
Cc1cc(=O)[n-]c(NC=C2C(=O)N(C)C(=O)N(C)C2=O)n1	ZINC000006740812	280636945	/nfs/dbraw/zinc/63/69/45/280636945.db2.gz	FPHBFDFTGHBFRJ-UHFFFAOYSA-N	-1	1	291.267	-0.163	50	10		CBCAMM
NC(=O)c1[n-]cnc1/N=N/SC[C@@H]([NH3+])C(=O)[O-]	ZINC000005605513	170118896	/nfs/dbraw/zinc/11/88/96/170118896.db2.gz	OZJYOELRWINQGB-HNQHWHHVSA-N	-1	1	258.263	-0.348	50	10		CBCAMM
CC[C@@H](C)N1C(=O)C(=CNCCCO)C(=O)[N-]C1=S	ZINC000005884440	170149991	/nfs/dbraw/zinc/14/99/91/170149991.db2.gz	QEKGMOOZSMUQBX-KGOFQHAKSA-N	-1	1	285.369	-0.116	50	10		CBCAMM
CN(C)c1nc(N(C)C)nc(N2CC(=O)[N-]C2=O)n1	ZINC000000494256	282313044	/nfs/dbraw/zinc/31/30/44/282313044.db2.gz	BWXDSEWYRZNCAQ-UHFFFAOYSA-N	-1	1	265.277	-0.940	50	10		CBCAMM
Cc1cc(C)nc(NC=C2C(=O)[N-]C(=S)NC2=O)n1	ZINC000011666638	351330655	/nfs/dbraw/zinc/33/06/55/351330655.db2.gz	FXCNNIQLZJEUDK-UHFFFAOYSA-N	-1	1	277.309	-0.080	50	10		CBCAMM
CSCC[C@H](NC=C1C(=O)NC(=O)NC1=O)C(=O)[O-]	ZINC000002121521	351308122	/nfs/dbraw/zinc/30/81/22/351308122.db2.gz	RHDWQGJAUBACPO-LURJTMIESA-N	-1	1	287.297	-0.968	50	10		CBCAMM
O=C1[N-]C(=S)NC(=O)C1=CNCc1ccncc1	ZINC000020028343	351353612	/nfs/dbraw/zinc/35/36/12/351353612.db2.gz	DKTWOELEPZFFHT-UHFFFAOYSA-N	-1	1	262.294	-0.414	50	10		CBCAMM
COCCCNC=C1C(=O)[N-]C(=S)N(C)C1=O	ZINC000005887532	170150353	/nfs/dbraw/zinc/15/03/53/170150353.db2.gz	QTVVZEQVVMZKJG-VOTSOKGWSA-N	-1	1	257.315	-0.631	50	10		CBCAMM
CSCC[C@@H](NC=C1C(=O)NC(=O)NC1=O)C(=O)[O-]	ZINC000002121524	351307941	/nfs/dbraw/zinc/30/79/41/351307941.db2.gz	RHDWQGJAUBACPO-ZCFIWIBFSA-N	-1	1	287.297	-0.968	50	10		CBCAMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccccc1OCCO	ZINC000002495102	351309372	/nfs/dbraw/zinc/30/93/72/351309372.db2.gz	CFPSOYLJDTYYEW-UHFFFAOYSA-N	-1	1	292.316	-0.028	50	10		CBCAMM
CCN1C(=O)C(=CNCCCOC)C(=O)[N-]C1=S	ZINC000005884666	170149947	/nfs/dbraw/zinc/14/99/47/170149947.db2.gz	OLWPFLIQFIYQGV-BQYQJAHWSA-N	-1	1	271.342	-0.240	50	10		CBCAMM
CN1C(=O)C(=CNN2CCOCC2)C(=O)[N-]C1=S	ZINC000019995401	277005879	/nfs/dbraw/zinc/00/58/79/277005879.db2.gz	SWSXBSGYKGDGMZ-SREVYHEPSA-N	-1	1	270.314	-0.580	50	10		CBCAMM
CNC(=O)c1[n-]cnc1N=NSC[C@H]([NH3+])C(=O)[O-]	ZINC000003766711	351314711	/nfs/dbraw/zinc/31/47/11/351314711.db2.gz	GVBKNFBGDSCZLE-CJIUCSANSA-N	-1	1	272.290	-0.087	50	10		CBCAMM
O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNN1CCOCC1	ZINC000020267105	296312613	/nfs/dbraw/zinc/31/26/13/296312613.db2.gz	WGKMJIHHWRRUCF-CLFYSBASSA-N	-1	1	296.352	-0.047	50	10		CBCAMM
O=C1NC(=O)C(=Cc2ccc(S(=O)(=O)[O-])o2)C(=O)N1	ZINC000002321181	351308227	/nfs/dbraw/zinc/30/82/27/351308227.db2.gz	FZMNSJYJZUVCAR-UHFFFAOYSA-N	-1	1	286.221	-0.724	50	10		CBCAMM
NC(=O)c1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000017155444	351346802	/nfs/dbraw/zinc/34/68/02/351346802.db2.gz	RTCAAHDDCDEFJI-UHFFFAOYSA-N	-1	1	290.304	-0.388	50	10		CBCAMM
CN(C)N=Nc1nc2c([O-])n(C)c(=O)n(C)c-2n1	ZINC000100012150	372778252	/nfs/dbraw/zinc/77/82/52/372778252.db2.gz	XSMQMOYXSNWSHW-OUKQBFOZSA-N	-1	1	251.250	-0.479	50	10		CBCAMM
CN(C)N=Nc1nc2c([n-]1)n(C)c(=O)n(C)c2=O	ZINC000100012150	372778257	/nfs/dbraw/zinc/77/82/57/372778257.db2.gz	XSMQMOYXSNWSHW-OUKQBFOZSA-N	-1	1	251.250	-0.479	50	10		CBCAMM
O=C([O-])COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1	ZINC000004823190	170024110	/nfs/dbraw/zinc/02/41/10/170024110.db2.gz	LGEXHBQSTDPORT-UHFFFAOYSA-N	-1	1	290.231	-0.101	50	10		CBCAMM
O=C([O-])CCCCCNC=C1C(=O)NC(=O)NC1=O	ZINC000019701750	351350317	/nfs/dbraw/zinc/35/03/17/351350317.db2.gz	LEYSTMOMBRHMGU-UHFFFAOYSA-N	-1	1	269.257	-0.529	50	10		CBCAMM
CN1C(=O)C(=CNN2CCOCC2)C(=O)[N-]C1=S	ZINC000036569257	277005358	/nfs/dbraw/zinc/00/53/58/277005358.db2.gz	SWSXBSGYKGDGMZ-VOTSOKGWSA-N	-1	1	270.314	-0.580	50	10		CBCAMM
CN1C(=O)C(=CNCCCn2ccnc2)C(=O)[N-]C1=S	ZINC000006420955	170199907	/nfs/dbraw/zinc/19/99/07/170199907.db2.gz	IEJFCVSSRHOPGQ-VQHVLOKHSA-N	-1	1	293.352	-0.380	50	10		CBCAMM
NC(=O)c1ccccc1NC=C1C(=O)[N-]C(=S)NC1=O	ZINC000040476887	174282867	/nfs/dbraw/zinc/28/28/67/174282867.db2.gz	DLELGAUNWOVWHS-UHFFFAOYSA-N	-1	1	290.304	-0.388	50	10		CBCAMM
CCCCN1C(=O)C(=CNNCCO)C(=O)[N-]C1=S	ZINC000004859783	170032410	/nfs/dbraw/zinc/03/24/10/170032410.db2.gz	YBJLQOYCIXVTPP-BQYQJAHWSA-N	-1	1	286.357	-0.160	50	10		CBCAMM
NC(=O)c1[n-]cnc1/N=N/SC[C@H]([NH3+])C(=O)[O-]	ZINC000005605512	170119022	/nfs/dbraw/zinc/11/90/22/170119022.db2.gz	OZJYOELRWINQGB-GQCOOFHSSA-N	-1	1	258.263	-0.348	50	10		CBCAMM
CCN1C(=O)C(=CNN2CCOCC2)C(=O)[N-]C1=S	ZINC000001301145	326794365	/nfs/dbraw/zinc/79/43/65/326794365.db2.gz	NXPSPZSEGWGKJZ-BQYQJAHWSA-N	-1	1	284.341	-0.189	50	10		CBCAMM
Cc1cc(NC=C2C(=O)[N-]C(=S)NC2=O)n[nH]1	ZINC000028966364	655998644	/nfs/dbraw/zinc/99/86/44/655998644.db2.gz	YUNJCDKUBLPTGC-UHFFFAOYSA-N	-1	1	251.271	-0.455	50	10		CBCAMM
CCc1nnc(NC=C2C(=O)[N-]C(=S)NC2=O)s1	ZINC000023114576	351357703	/nfs/dbraw/zinc/35/77/03/351357703.db2.gz	CQHBVHQLPLJVOP-UHFFFAOYSA-N	-1	1	283.338	-0.073	50	10		CBCAMM
O=C1[N-]C(=S)NC(=O)C1=CNN1CCCCCC1	ZINC000006261900	296359283	/nfs/dbraw/zinc/35/92/83/296359283.db2.gz	VXBMHWSCTPIOCF-UHFFFAOYSA-N	-1	1	268.342	-0.218	50	10		CBCAMM
O=C1[N-]C(=S)NC(=O)/C1=C\NN1CCOCC1	ZINC000008914294	296359382	/nfs/dbraw/zinc/35/93/82/296359382.db2.gz	RAKFQQWMCVCNMB-UHFFFAOYSA-N	-1	1	256.287	-0.922	50	10		CBCAMM
O=C1[N-]C(=S)NC(=O)/C1=C/NN1CCOCC1	ZINC000008914294	296359384	/nfs/dbraw/zinc/35/93/84/296359384.db2.gz	RAKFQQWMCVCNMB-UHFFFAOYSA-N	-1	1	256.287	-0.922	50	10		CBCAMM
O=C1[N-]C(=S)NC(=O)C1=CNN1CCOCC1	ZINC000008914294	296359385	/nfs/dbraw/zinc/35/93/85/296359385.db2.gz	RAKFQQWMCVCNMB-UHFFFAOYSA-N	-1	1	256.287	-0.922	50	10		CBCAMM
O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNCCCO	ZINC000005829729	170144754	/nfs/dbraw/zinc/14/47/54/170144754.db2.gz	TUYPKGOOPRGYCU-SOFGYWHQSA-N	-1	1	269.326	-0.752	50	10		CBCAMM
CC[C@H](C)N1C(=O)C(=CNCCCO)C(=O)[N-]C1=S	ZINC000005884516	170150102	/nfs/dbraw/zinc/15/01/02/170150102.db2.gz	QEKGMOOZSMUQBX-INTFFVIUSA-N	-1	1	285.369	-0.116	50	10		CBCAMM
O=C1[N-]C(=S)NC(=O)C1=CNc1nncs1	ZINC000017204112	280281602	/nfs/dbraw/zinc/28/16/02/280281602.db2.gz	OLUCMUIDMSTEFC-UHFFFAOYSA-N	-1	1	255.284	-0.635	50	10		CBCAMM
CNC(=O)c1[n-]cnc1N=NSC[C@@H]([NH3+])C(=O)[O-]	ZINC000016949352	351344941	/nfs/dbraw/zinc/34/49/41/351344941.db2.gz	GVBKNFBGDSCZLE-GVPQNZMTSA-N	-1	1	272.290	-0.087	50	10		CBCAMM
O=C1[N-]C(=S)NC(=O)C1=CNc1nccs1	ZINC000012176815	284867925	/nfs/dbraw/zinc/86/79/25/284867925.db2.gz	IAYWVEOXBWSYBU-UHFFFAOYSA-N	-1	1	254.296	-0.030	50	10		CBCAMM
O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNN1CCOCC1	ZINC000006261840	296355816	/nfs/dbraw/zinc/35/58/16/296355816.db2.gz	WGKMJIHHWRRUCF-VQHVLOKHSA-N	-1	1	296.352	-0.476	50	10		CBCAMM