smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cc(C=C2C(=O)NC(=O)NC2=O)c2c(c1)COCO2	ZINC000020459193	304220016	/nfs/dbraw/zinc/22/00/16/304220016.db2.gz	WLALCFBYACXGHH-UHFFFAOYSA-N	-1	1	318.241	0.841	40	10		DCCBMM
C[C@]1(C(=O)[O-])[NH2+][C@H](C(=O)[O-])Cc2c3cc(O)c(O)cc3[nH]c21	ZINC000003847523	300786346	/nfs/dbraw/zinc/78/63/46/300786346.db2.gz	JYFMZAXVDFNRND-RTHLEPHNSA-N	-1	1	306.274	0.478	40	10		DCCBMM
NS(=O)(=O)c1ccc(NC=C2SC(=S)[N-]C2=O)cc1	ZINC000584906255	396637760	/nfs/dbraw/zinc/63/77/60/396637760.db2.gz	KGYNKAFTTDUNFJ-YVMONPNESA-N	-1	1	315.401	0.735	40	10		DCCBMM
COc1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=S)N(C)C1=O	ZINC000408914614	417166503	/nfs/dbraw/zinc/16/65/03/417166503.db2.gz	RHXBKXYJTYURSA-RMKNXTFCSA-N	-1	1	321.314	0.860	40	10		DCCBMM
CC1CCN(N=Nc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)CC1	ZINC000102227573	415595698	/nfs/dbraw/zinc/59/56/98/415595698.db2.gz	DGIMUZCEBVCVEW-MSUUIHNZSA-N	-1	1	305.342	0.691	40	10		DCCBMM
CC[C@@H](C)N1C(=O)C(=CNN2CCOCC2)C(=O)[N-]C1=S	ZINC000034240884	1171428852	/nfs/dbraw/zinc/42/88/52/1171428852.db2.gz	VYSRZROOEYRJJH-URLRMUCDSA-N	-1	1	312.395	0.589	40	10		DCCBMM
CN1C(=O)NC(=O)C(=CNc2ccc(C(=O)[O-])c(O)c2)C1=O	ZINC000408535436	530045749	/nfs/dbraw/zinc/04/57/49/530045749.db2.gz	SRDZVQZCFGPLFY-VMPITWQZSA-N	-1	1	305.246	0.094	40	10		DCCBMM
C[C@@H]1CCCCN1N=Nc1nc2c([n-]1)n(C)c(=O)n(C)c2=O	ZINC000102850641	415601103	/nfs/dbraw/zinc/60/11/03/415601103.db2.gz	HIGWGWZKJVLWIX-ZCQWTPPMSA-N	-1	1	305.342	0.833	40	10		DCCBMM
CCCCN1C(=O)[N-]C(=O)C(=CNN2CCN(C)CC2)C1=O	ZINC000038168527	1171452395	/nfs/dbraw/zinc/45/23/95/1171452395.db2.gz	ITELGGRFLUILPW-KHPPLWFESA-N	-1	1	309.370	0.341	40	10		DCCBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Br)o1	ZINC000000314384	296359297	/nfs/dbraw/zinc/35/92/97/296359297.db2.gz	YRSNXZKTMFUIKR-UHFFFAOYSA-N	-1	1	301.121	0.956	40	10		DCCBMM
COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1O	ZINC000408918266	533473468	/nfs/dbraw/zinc/47/34/68/533473468.db2.gz	IHTVHHJWXKPVOY-XBXARRHUSA-N	-1	1	322.342	0.666	40	10		DCCBMM
C[C@H]1CCCCN1N=Nc1nc2c([O-])n(C)c(=O)n(C)c-2n1	ZINC000001691243	395681148	/nfs/dbraw/zinc/68/11/48/395681148.db2.gz	HIGWGWZKJVLWIX-ZQHZZJAZSA-N	-1	1	305.342	0.833	40	10		DCCBMM
C[C@H]1CCCCN1N=Nc1nc2c([n-]1)n(C)c(=O)n(C)c2=O	ZINC000001691243	395681149	/nfs/dbraw/zinc/68/11/49/395681149.db2.gz	HIGWGWZKJVLWIX-ZQHZZJAZSA-N	-1	1	305.342	0.833	40	10		DCCBMM
O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)N1	ZINC000016383310	304655650	/nfs/dbraw/zinc/65/56/50/304655650.db2.gz	KDUFORKPAUDBHB-UHFFFAOYSA-N	-1	1	322.189	0.798	40	10		DCCBMM
C[C@@]1(C(=O)[O-])[NH2+][C@@H](C(=O)[O-])Cc2c3cc(O)c(O)cc3[nH]c21	ZINC000003847520	415129856	/nfs/dbraw/zinc/12/98/56/415129856.db2.gz	JYFMZAXVDFNRND-XLKFXECMSA-N	-1	1	306.274	0.478	40	10		DCCBMM
O=C([O-])[C@@H](Cc1cnc[nH]1)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	ZINC000100711165	304094338	/nfs/dbraw/zinc/09/43/38/304094338.db2.gz	MFFPEGFJBWIOEQ-GARJFASQSA-N	-1	1	323.736	0.923	40	10		DCCBMM
CC(=O)Nc1ccccc1NC=C1C(=O)[N-]C(=S)NC1=O	ZINC000006318062	181330024	/nfs/dbraw/zinc/33/00/24/181330024.db2.gz	YLLXWSVFYKZLPY-UHFFFAOYSA-N	-1	1	304.331	0.472	40	10		DCCBMM
CCOC(=O)N1CCN(C=C2SC(=S)[N-]C2=O)CC1	ZINC000618254449	396942539	/nfs/dbraw/zinc/94/25/39/396942539.db2.gz	ACWAXNMXQRTTLK-FPLPWBNLSA-N	-1	1	301.393	0.750	40	10		DCCBMM
COc1cc(N2CCOCC2)ccc1/C=C1/NC(=S)[N-]C1=O	ZINC000409241667	532957007	/nfs/dbraw/zinc/95/70/07/532957007.db2.gz	LIWMOKIGJQAFDJ-XYOKQWHBSA-N	-1	1	319.386	0.877	40	10		DCCBMM
CC1CCN(N=Nc2nc3c([O-])n(C)c(=O)n(C)c-3n2)CC1	ZINC000001691244	415126698	/nfs/dbraw/zinc/12/66/98/415126698.db2.gz	DGIMUZCEBVCVEW-WUKNDPDISA-N	-1	1	305.342	0.691	40	10		DCCBMM
CC1CCN(N=Nc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)CC1	ZINC000001691244	415126704	/nfs/dbraw/zinc/12/67/04/415126704.db2.gz	DGIMUZCEBVCVEW-WUKNDPDISA-N	-1	1	305.342	0.691	40	10		DCCBMM
O=C([O-])[C@@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@@H]2C1=O	ZINC000018323259	304095042	/nfs/dbraw/zinc/09/50/42/304095042.db2.gz	MFFPEGFJBWIOEQ-OUAUKWLOSA-N	-1	1	323.736	0.923	40	10		DCCBMM
O=C([O-])[C@@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	ZINC000009208675	395685182	/nfs/dbraw/zinc/68/51/82/395685182.db2.gz	MFFPEGFJBWIOEQ-GMTAPVOTSA-N	-1	1	323.736	0.923	40	10		DCCBMM
COc1cc(C=C2C(=O)N(c3nn[n-]n3)N=C2C)ccc1O	ZINC000100180184	395762818	/nfs/dbraw/zinc/76/28/18/395762818.db2.gz	AGHDDYJNUGRNGZ-WEVVVXLNSA-N	-1	1	300.278	0.720	40	10	biogenic,in-vitro	DCCBMM
COc1c(O)ccc(C=C2C(=O)[N-]C(=S)NC2=O)c1[N+](=O)[O-]	ZINC000005526542	181253796	/nfs/dbraw/zinc/25/37/96/181253796.db2.gz	PDCNZDOCQBWGAN-UHFFFAOYSA-N	-1	1	323.286	0.223	40	10		DCCBMM
CC[C@H](C)N1C(=O)C(=CNN2CCOCC2)C(=O)[N-]C1=S	ZINC000034240885	1171429386	/nfs/dbraw/zinc/42/93/86/1171429386.db2.gz	VYSRZROOEYRJJH-CUQRQBARSA-N	-1	1	312.395	0.589	40	10		DCCBMM
COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1[N+](=O)[O-]	ZINC000408916987	239275860	/nfs/dbraw/zinc/27/58/60/239275860.db2.gz	KBAHFHPMQCVRRQ-VMPITWQZSA-N	-1	1	321.314	0.860	40	10		DCCBMM
C[C@@H]1CCCCN1N=Nc1nc2c([O-])n(C)c(=O)n(C)c-2n1	ZINC000002043969	296307629	/nfs/dbraw/zinc/30/76/29/296307629.db2.gz	HIGWGWZKJVLWIX-HEKIWLDQSA-N	-1	1	305.342	0.833	40	10		DCCBMM
C[C@@H]1CCCCN1N=Nc1nc2c([n-]1)n(C)c(=O)n(C)c2=O	ZINC000002043969	296307630	/nfs/dbraw/zinc/30/76/30/296307630.db2.gz	HIGWGWZKJVLWIX-HEKIWLDQSA-N	-1	1	305.342	0.833	40	10		DCCBMM
COc1ccc(OC)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)c1	ZINC000408915059	417166237	/nfs/dbraw/zinc/16/62/37/417166237.db2.gz	UDQMGDWWSLOLNF-JXMROGBWSA-N	-1	1	306.343	0.960	40	10		DCCBMM
C[C@H](Oc1ccccc1C=C1C(=O)NC(=O)NC1=O)C(=O)[O-]	ZINC000409190785	239274902	/nfs/dbraw/zinc/27/49/02/239274902.db2.gz	WEHVLCLNBFGBQC-ZETCQYMHSA-N	-1	1	304.258	0.288	40	10		DCCBMM
CN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)C(=O)[N-]C1=S	ZINC000005879190	181292224	/nfs/dbraw/zinc/29/22/24/181292224.db2.gz	QJKCVHKUCLLFAA-NTMALXAHSA-N	-1	1	321.358	0.373	40	10		DCCBMM
COc1cc2c(cc1C=C1C(=O)[N-]C(=S)N(C)C1=O)OCO2	ZINC000000463224	277391197	/nfs/dbraw/zinc/39/11/97/277391197.db2.gz	SDNCHYPNNGARSH-FPYGCLRLSA-N	-1	1	320.326	0.680	40	10		DCCBMM
C[C@@H](Oc1ccccc1C=C1C(=O)NC(=O)NC1=O)C(=O)[O-]	ZINC000409190781	296210080	/nfs/dbraw/zinc/21/00/80/296210080.db2.gz	WEHVLCLNBFGBQC-SSDOTTSWSA-N	-1	1	304.258	0.288	40	10		DCCBMM
C[C@@]1(C(=O)[O-])[NH2+][C@H](C(=O)[O-])Cc2c3cc(O)c(O)cc3[nH]c21	ZINC000003847522	415129677	/nfs/dbraw/zinc/12/96/77/415129677.db2.gz	JYFMZAXVDFNRND-RMLUDKJBSA-N	-1	1	306.274	0.478	40	10		DCCBMM
O=C([O-])[C@@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O	ZINC000102674808	395771167	/nfs/dbraw/zinc/77/11/67/395771167.db2.gz	MFFPEGFJBWIOEQ-HBNTYKKESA-N	-1	1	323.736	0.923	40	10		DCCBMM
C[C@@H]1CCCN(N=Nc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C1	ZINC000104386470	415623887	/nfs/dbraw/zinc/62/38/87/415623887.db2.gz	OZGNTMGMSYBCHF-ZCQWTPPMSA-N	-1	1	305.342	0.691	40	10		DCCBMM
COc1cc(C)c(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000408548565	239273675	/nfs/dbraw/zinc/27/36/75/239273675.db2.gz	IUTUJBIVBIKMBX-UHFFFAOYSA-N	-1	1	306.343	0.927	40	10		DCCBMM
C[C@]1(C(=O)[O-])[NH2+][C@@H](C(=O)[O-])Cc2c3cc(O)c(O)cc3[nH]c21	ZINC000003847521	395682563	/nfs/dbraw/zinc/68/25/63/395682563.db2.gz	JYFMZAXVDFNRND-CLAHSXSESA-N	-1	1	306.274	0.478	40	10		DCCBMM
C[C@@H]1CCCN(N=Nc2nc3c([O-])n(C)c(=O)n(C)c-3n2)C1	ZINC000017782070	415154239	/nfs/dbraw/zinc/15/42/39/415154239.db2.gz	OZGNTMGMSYBCHF-HEKIWLDQSA-N	-1	1	305.342	0.691	40	10		DCCBMM
C[C@@H]1CCCN(N=Nc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C1	ZINC000017782070	415154248	/nfs/dbraw/zinc/15/42/48/415154248.db2.gz	OZGNTMGMSYBCHF-HEKIWLDQSA-N	-1	1	305.342	0.691	40	10		DCCBMM
COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC	ZINC000408917018	239275723	/nfs/dbraw/zinc/27/57/23/239275723.db2.gz	KWPNSDCZJMMZHD-RMKNXTFCSA-N	-1	1	306.343	0.960	40	10		DCCBMM
O=C1[N-]C(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCO	ZINC000103099521	1176023042	/nfs/dbraw/zinc/02/30/42/1176023042.db2.gz	QIKNPYPUXAVMKF-ZRDIBKRKSA-N	-1	1	323.418	0.997	40	10		DCCBMM
C[C@H]1CCCCN1N=Nc1nc2c([n-]1)n(C)c(=O)n(C)c2=O	ZINC000102850642	290377186	/nfs/dbraw/zinc/37/71/86/290377186.db2.gz	HIGWGWZKJVLWIX-CABSNYGISA-N	-1	1	305.342	0.833	40	10		DCCBMM
C[C@H]1CCCN(N=Nc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C1	ZINC000017323128	415154935	/nfs/dbraw/zinc/15/49/35/415154935.db2.gz	OZGNTMGMSYBCHF-ZQHZZJAZSA-N	-1	1	305.342	0.691	40	10		DCCBMM
Cc1ccc(C(=O)[O-])cc1NC=C1C(=O)NC(=O)N(C)C1=O	ZINC000408527945	397358218	/nfs/dbraw/zinc/35/82/18/397358218.db2.gz	GUJVBXSAVUNCIK-RMKNXTFCSA-N	-1	1	303.274	0.697	40	10		DCCBMM
O=C1[N-]C(=S)N(C2CC2)C(=O)C1=CNCCCn1ccnc1	ZINC000102516528	1176011391	/nfs/dbraw/zinc/01/13/91/1176011391.db2.gz	IUMHPCKEFSJQGK-FLIBITNWSA-N	-1	1	319.390	0.564	40	10		DCCBMM
CCOc1cc2c(cc1C=C1C(=O)[N-]C(=S)NC1=O)OCO2	ZINC000409094774	528338376	/nfs/dbraw/zinc/33/83/76/528338376.db2.gz	FZAMCNZNZGVJEZ-UHFFFAOYSA-N	-1	1	320.326	0.728	40	10		DCCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OC(C)=O	ZINC000096193600	395748417	/nfs/dbraw/zinc/74/84/17/395748417.db2.gz	UWYJWHFSVMNIML-UHFFFAOYSA-N	-1	1	320.326	0.535	40	10		DCCBMM
CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1C(=O)[O-]	ZINC000006845247	395683111	/nfs/dbraw/zinc/68/31/11/395683111.db2.gz	WKPUEGVWJJCOIP-UHFFFAOYSA-N	-1	1	304.258	0.533	40	10		DCCBMM
C[C@H]1CCCN(N=Nc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C1	ZINC000104386474	415627522	/nfs/dbraw/zinc/62/75/22/415627522.db2.gz	OZGNTMGMSYBCHF-CABSNYGISA-N	-1	1	305.342	0.691	40	10		DCCBMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc2c1OCCO2	ZINC000256055804	396033578	/nfs/dbraw/zinc/03/35/78/396033578.db2.gz	UYJWRTDHMHXFMN-UHFFFAOYSA-N	-1	1	320.326	0.381	40	10		DCCBMM