smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000096193590	402067606	/nfs/dbraw/zinc/06/76/06/402067606.db2.gz	XJOCXBRXVGKKTA-UHFFFAOYSA-N	-1	1	324.789	2.043	40	10		DECBMM
CCOC(=O)c1ccc(NC=C2SC(=S)[N-]C2=O)cc1	ZINC000584906245	357332242	/nfs/dbraw/zinc/33/22/42/357332242.db2.gz	IZOHJQQNEMBGQF-YFHOEESVSA-N	-1	1	308.384	2.265	40	10		DECBMM
O=C([O-])[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21	ZINC000004539520	304154707	/nfs/dbraw/zinc/15/47/07/304154707.db2.gz	WGUAPOVFDKLQGB-JFWOZONXSA-N	-1	1	310.693	2.492	40	10	biogenic,in-vitro	DECBMM
CN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)[N-]C1=S	ZINC000408912896	277005411	/nfs/dbraw/zinc/00/54/11/277005411.db2.gz	IBMQOUPBGONBMM-FMIVXFBMSA-N	-1	1	302.399	2.241	40	10		DECBMM
CCCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl	ZINC000408872941	528656384	/nfs/dbraw/zinc/65/63/84/528656384.db2.gz	LOTAPXUABFUOSU-UHFFFAOYSA-N	-1	1	324.789	2.043	40	10		DECBMM
O=C1[N-]C(=S)SC1=C1c2cccc3c2N(CCC3)C1=O	ZINC000001256094	401705376	/nfs/dbraw/zinc/70/53/76/401705376.db2.gz	TWYYRZTVLSRMHT-PKNBQFBNSA-N	-1	1	302.380	2.250	40	10		DECBMM
O=C1[N-]C(=O)/C(=C/c2ccccc2Cc2cccc(F)c2)C(=O)N1	ZINC000408875671	534784301	/nfs/dbraw/zinc/78/43/01/534784301.db2.gz	LDVHUCPRSIIJBE-UHFFFAOYSA-N	-1	1	324.311	2.166	40	10		DECBMM
O=C1[N-]C(=O)/C(=C\c2ccccc2Cc2cccc(F)c2)C(=O)N1	ZINC000408875671	534784306	/nfs/dbraw/zinc/78/43/06/534784306.db2.gz	LDVHUCPRSIIJBE-UHFFFAOYSA-N	-1	1	324.311	2.166	40	10		DECBMM
CC[C@@H](C)N1C(=O)C(=CNNc2ccccc2)C(=O)[N-]C1=S	ZINC000038182606	1078219922	/nfs/dbraw/zinc/21/99/22/1078219922.db2.gz	QPQYPPBJTAAHTE-WJEYQPDNSA-N	-1	1	318.402	2.369	40	10		DECBMM
CCCCN1C(=O)C(=CNN2CCCCCC2)C(=O)[N-]C1=S	ZINC000038181909	1078220090	/nfs/dbraw/zinc/22/00/90/1078220090.db2.gz	IEHASQOGVMMVAV-QXMHVHEDSA-N	-1	1	324.450	2.135	40	10		DECBMM
Cc1cc(N2CCCC2)c(F)cc1/C=C1/NC(=S)[N-]C1=O	ZINC000033704191	354159645	/nfs/dbraw/zinc/15/96/45/354159645.db2.gz	YFNYSQAMWJFVCH-XYOKQWHBSA-N	-1	1	305.378	2.080	40	10		DECBMM
CCCCCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000408737377	528236410	/nfs/dbraw/zinc/23/64/10/528236410.db2.gz	NFEZEWVWAUOREH-UHFFFAOYSA-N	-1	1	318.398	2.170	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccccc2)cc1	ZINC000006575888	284867967	/nfs/dbraw/zinc/86/79/67/284867967.db2.gz	WCHLHTXYKWJEJW-UHFFFAOYSA-N	-1	1	308.362	2.268	40	10		DECBMM
COc1ccc2nc(N=Nc3c(N)nc(N)[n-]c3=O)sc2c1	ZINC000104090948	402197602	/nfs/dbraw/zinc/19/76/02/402197602.db2.gz	XGIOVDHEOFGYLS-HNENSFHCSA-N	-1	1	317.334	2.380	40	10		DECBMM
Cc1nnc(SC(=Cc2ccc(N(C)C)cc2)C(=O)[O-])[nH]1	ZINC000409189501	534523327	/nfs/dbraw/zinc/52/33/27/534523327.db2.gz	PUDXUYLUJBYRPM-WQLSENKSSA-N	-1	1	304.375	2.397	40	10		DECBMM
Cc1nc(SC(=Cc2ccc(N(C)C)cc2)C(=O)[O-])n[nH]1	ZINC000409189501	534523337	/nfs/dbraw/zinc/52/33/37/534523337.db2.gz	PUDXUYLUJBYRPM-WQLSENKSSA-N	-1	1	304.375	2.397	40	10		DECBMM
O=C1[N-]C(=O)/C(=C/c2ccccc2Cc2ccccc2F)C(=O)N1	ZINC000408868101	534784969	/nfs/dbraw/zinc/78/49/69/534784969.db2.gz	MKXUKRHFNGOSRP-UHFFFAOYSA-N	-1	1	324.311	2.166	40	10		DECBMM
O=C1[N-]C(=O)/C(=C\c2ccccc2Cc2ccccc2F)C(=O)N1	ZINC000408868101	534784972	/nfs/dbraw/zinc/78/49/72/534784972.db2.gz	MKXUKRHFNGOSRP-UHFFFAOYSA-N	-1	1	324.311	2.166	40	10		DECBMM
O=C1[N-]C(=S)S/C1=C/c1ccc(N2CCOCC2)c(F)c1	ZINC000409133509	227249930	/nfs/dbraw/zinc/24/99/30/227249930.db2.gz	UIPCDNQGDYPPFJ-XYOKQWHBSA-N	-1	1	324.402	2.151	40	10		DECBMM
CC[N@H+](Cc1cc(Br)ccc1[O-])[C@H](C)C(=O)[O-]	ZINC000236919900	521285960	/nfs/dbraw/zinc/28/59/60/521285960.db2.gz	SOXZUBGIGZLBPY-MRVPVSSYSA-N	-1	1	302.168	2.450	40	10		DECBMM
CC[N@@H+](Cc1cc(Br)ccc1[O-])[C@H](C)C(=O)[O-]	ZINC000236919900	521285970	/nfs/dbraw/zinc/28/59/70/521285970.db2.gz	SOXZUBGIGZLBPY-MRVPVSSYSA-N	-1	1	302.168	2.450	40	10		DECBMM
O=C([O-])[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@H]21	ZINC000000084465	304154893	/nfs/dbraw/zinc/15/48/93/304154893.db2.gz	WGUAPOVFDKLQGB-BAJZRUMYSA-N	-1	1	310.693	2.492	40	10	biogenic,in-vitro	DECBMM
O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)NC1CCCCC1	ZINC000006927529	401734804	/nfs/dbraw/zinc/73/48/04/401734804.db2.gz	AIMLPOPOGZQUSX-UHFFFAOYSA-N	-1	1	300.362	2.369	40	10		DECBMM
COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1C	ZINC000033700472	354160141	/nfs/dbraw/zinc/16/01/41/354160141.db2.gz	QPXZENIUTUBWOT-PTNGSMBKSA-N	-1	1	308.337	2.465	40	10		DECBMM
O=C([O-])[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@@H]2C=CC[C@H]21	ZINC000004539522	304154781	/nfs/dbraw/zinc/15/47/81/304154781.db2.gz	WGUAPOVFDKLQGB-OXOINMOOSA-N	-1	1	310.693	2.492	40	10	biogenic,in-vitro	DECBMM
CC[C@H](C)N1C(=O)C(=CNNc2ccccc2)C(=O)[N-]C1=S	ZINC000038182607	1078219978	/nfs/dbraw/zinc/21/99/78/1078219978.db2.gz	QPQYPPBJTAAHTE-JMZICWNOSA-N	-1	1	318.402	2.369	40	10		DECBMM
CCCCCOc1ccccc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000408737423	528237515	/nfs/dbraw/zinc/23/75/15/528237515.db2.gz	PTOGXAYIJJBIFI-UHFFFAOYSA-N	-1	1	318.398	2.170	40	10		DECBMM
O=C1C([O-])=C(c2ccccc2)S(=O)(=O)[C@@H]1c1ccccc1	ZINC000017223165	401819884	/nfs/dbraw/zinc/81/98/84/401819884.db2.gz	AZBBYBGBGXLIKV-IYBDPMFKSA-N	-1	1	300.335	2.036	40	10		DECBMM
NC(=O)NCc1cc(Br)cc(Br)c1[O-]	ZINC000001729538	401710687	/nfs/dbraw/zinc/71/06/87/401710687.db2.gz	BOAZRFJRXMQOES-UHFFFAOYSA-N	-1	1	323.972	2.086	40	10		DECBMM
Cc1ccc(N2[N-]C(=O)/C(=C\c3ccccc3O)C2=O)cc1C	ZINC000000437488	401698327	/nfs/dbraw/zinc/69/83/27/401698327.db2.gz	GFENLIQQGWVUGL-XNTDXEJSSA-N	-1	1	308.337	2.470	40	10		DECBMM
CCOC(=O)COc1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000012413397	401785019	/nfs/dbraw/zinc/78/50/19/401785019.db2.gz	AXISFPMXIQSBTO-XFFZJAGNSA-N	-1	1	323.395	2.117	40	10		DECBMM
CCN1C(=O)/C(=C/c2ccc(Cl)s2)C(=O)[N-]C1=S	ZINC000409393699	528943341	/nfs/dbraw/zinc/94/33/41/528943341.db2.gz	ZCNJDKQJHZCWOJ-FNORWQNLSA-N	-1	1	300.792	2.048	40	10		DECBMM
CC(C)Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Cl	ZINC000408875735	528146779	/nfs/dbraw/zinc/14/67/79/528146779.db2.gz	KJVPPZVMWPZQKC-UHFFFAOYSA-N	-1	1	324.789	2.042	40	10		DECBMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(O)cc2)ccc1F	ZINC000020024726	182180513	/nfs/dbraw/zinc/18/05/13/182180513.db2.gz	PQTMIJBPKVEXRI-UHFFFAOYSA-N	-1	1	312.278	2.240	40	10		DECBMM
CC[C@H](C)N1C(=O)C(=CNN2CCCCCC2)C(=O)[N-]C1=S	ZINC000038179479	1078219267	/nfs/dbraw/zinc/21/92/67/1078219267.db2.gz	CYDOMTUFKOSRSB-NIANNCQZSA-N	-1	1	324.450	2.133	40	10		DECBMM
COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)c1	ZINC000034702717	354162030	/nfs/dbraw/zinc/16/20/30/354162030.db2.gz	YPMXBQJIOVAZSM-WJDWOHSUSA-N	-1	1	308.337	2.465	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1cc([N+](=O)[O-])ccc1Cl	ZINC000003208042	401722587	/nfs/dbraw/zinc/72/25/87/401722587.db2.gz	INYPCGOXDHHUPG-UHFFFAOYSA-N	-1	1	311.706	2.003	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1cc([N+](=O)[O-])ccc1Cl	ZINC000003208042	401722588	/nfs/dbraw/zinc/72/25/88/401722588.db2.gz	INYPCGOXDHHUPG-UHFFFAOYSA-N	-1	1	311.706	2.003	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])ccc1Cl	ZINC000003208042	401722589	/nfs/dbraw/zinc/72/25/89/401722589.db2.gz	INYPCGOXDHHUPG-UHFFFAOYSA-N	-1	1	311.706	2.003	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1cccc(Oc2ccccc2)c1	ZINC000059502965	184138795	/nfs/dbraw/zinc/13/87/95/184138795.db2.gz	WWBVIEPDCLNTBS-UHFFFAOYSA-N	-1	1	324.361	2.393	40	10		DECBMM
COc1cc(N2CCCCC2)ccc1/C=C1/NC(=S)[N-]C1=O	ZINC000409241499	532954689	/nfs/dbraw/zinc/95/46/89/532954689.db2.gz	XXRCLQTUQBTKFJ-UKTHLTGXSA-N	-1	1	317.414	2.031	40	10		DECBMM
CC[N@H+](Cc1cc(Br)ccc1[O-])[C@@H](C)C(=O)[O-]	ZINC000236919874	521286000	/nfs/dbraw/zinc/28/60/00/521286000.db2.gz	SOXZUBGIGZLBPY-QMMMGPOBSA-N	-1	1	302.168	2.450	40	10		DECBMM
CC[N@@H+](Cc1cc(Br)ccc1[O-])[C@@H](C)C(=O)[O-]	ZINC000236919874	521286009	/nfs/dbraw/zinc/28/60/09/521286009.db2.gz	SOXZUBGIGZLBPY-QMMMGPOBSA-N	-1	1	302.168	2.450	40	10		DECBMM
Cc1cc(/C=C2\NC(=S)[N-]C2=O)c(C)n1-c1ccc(C)cn1	ZINC000015012665	401815100	/nfs/dbraw/zinc/81/51/00/401815100.db2.gz	VPWQQKFHUAVYDM-QPEQYQDCSA-N	-1	1	312.398	2.143	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)/C1=C\C=CCc1ccc2ccccc2n1	ZINC000005338555	181231801	/nfs/dbraw/zinc/23/18/01/181231801.db2.gz	FPILZTINLSWJBP-OBBGFGQDSA-N	-1	1	323.377	2.023	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)/C1=C/C=CCc1ccc2ccccc2n1	ZINC000005338555	181231803	/nfs/dbraw/zinc/23/18/03/181231803.db2.gz	FPILZTINLSWJBP-OBBGFGQDSA-N	-1	1	323.377	2.023	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)C1=CC=CCc1ccc2ccccc2n1	ZINC000005338555	181231805	/nfs/dbraw/zinc/23/18/05/181231805.db2.gz	FPILZTINLSWJBP-OBBGFGQDSA-N	-1	1	323.377	2.023	40	10		DECBMM
COc1ccc2nc(N=Nc3c(N)nc(N)[n-]c3=O)sc2c1	ZINC000018059242	182091421	/nfs/dbraw/zinc/09/14/21/182091421.db2.gz	XGIOVDHEOFGYLS-VHEBQXMUSA-N	-1	1	317.334	2.380	40	10		DECBMM
O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(O)cc2O)N1	ZINC000003019201	280071369	/nfs/dbraw/zinc/07/13/69/280071369.db2.gz	ARALPLKQENYHNR-HOCLYGCPSA-N	-1	1	324.336	2.267	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000001580993	401708274	/nfs/dbraw/zinc/70/82/74/401708274.db2.gz	OXSPNEMHGWXEAV-UHFFFAOYSA-N	-1	1	311.706	2.003	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000001580993	401708275	/nfs/dbraw/zinc/70/82/75/401708275.db2.gz	OXSPNEMHGWXEAV-UHFFFAOYSA-N	-1	1	311.706	2.003	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000001580993	401708277	/nfs/dbraw/zinc/70/82/77/401708277.db2.gz	OXSPNEMHGWXEAV-UHFFFAOYSA-N	-1	1	311.706	2.003	40	10		DECBMM
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(Oc2ccccc2)cc1	ZINC000005604125	181262931	/nfs/dbraw/zinc/26/29/31/181262931.db2.gz	YIYCGYXIDCCILN-UHFFFAOYSA-N	-1	1	324.361	2.393	40	10		DECBMM
Cc1cc(N2CCCC2)c(F)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000033632263	354159903	/nfs/dbraw/zinc/15/99/03/354159903.db2.gz	HGQBAQYBUOEOEE-UHFFFAOYSA-N	-1	1	317.320	2.324	40	10		DECBMM
Cc1cc(N2CCCC2)c(F)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000033632263	354159906	/nfs/dbraw/zinc/15/99/06/354159906.db2.gz	HGQBAQYBUOEOEE-UHFFFAOYSA-N	-1	1	317.320	2.324	40	10		DECBMM
CC(C)Oc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000408865090	528166439	/nfs/dbraw/zinc/16/64/39/528166439.db2.gz	AYTOLBVDSFCBPH-UHFFFAOYSA-N	-1	1	324.789	2.042	40	10		DECBMM
CCN1C(=O)/C(=C/c2ccccc2OC(C)C)C(=O)[N-]C1=S	ZINC000409393692	528942873	/nfs/dbraw/zinc/94/28/73/528942873.db2.gz	ZAMKSIHQRWHLQT-FMIVXFBMSA-N	-1	1	318.398	2.120	40	10		DECBMM
O=C([O-])[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]21	ZINC000004539517	304154805	/nfs/dbraw/zinc/15/48/05/304154805.db2.gz	WGUAPOVFDKLQGB-GOZTUDAPSA-N	-1	1	310.693	2.492	40	10	biogenic,in-vitro	DECBMM
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2/NC(=O)NC2=O)o1	ZINC000027910515	401848133	/nfs/dbraw/zinc/84/81/33/401848133.db2.gz	DVTHIIQZOVTJDC-KPKJPENVSA-N	-1	1	312.281	2.134	40	10		DECBMM
CCOc1cc2c(cc1C=C1SC(=S)[N-]C1=O)OCO2	ZINC000409107126	528337707	/nfs/dbraw/zinc/33/77/07/528337707.db2.gz	QGHLRYYQRAQRKO-WCIBSUBMSA-N	-1	1	309.368	2.303	40	10		DECBMM
CC[C@@H](C)N1C(=O)C(=CNN2CCCCCC2)C(=O)[N-]C1=S	ZINC000038179478	1078219418	/nfs/dbraw/zinc/21/94/18/1078219418.db2.gz	CYDOMTUFKOSRSB-JPQYHBGPSA-N	-1	1	324.450	2.133	40	10		DECBMM