smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C/C=C/c2ccccc2)CC1	ZINC000020612084	195185920	/nfs/dbraw/zinc/18/59/20/195185920.db2.gz	ROHRUTAYOFATLK-OAAFBRJGSA-N	0	3	450.623	3.844	40	30		JHEBHN
N#CC(C(=O)C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000008653140	526503983	/nfs/dbraw/zinc/50/39/83/526503983.db2.gz	JGSXQIPIMRJNPJ-HPTBJLBNSA-N	0	3	485.360	3.539	40	30		JHEBHN
N#Cc1cccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)c1	ZINC000022574836	526732044	/nfs/dbraw/zinc/73/20/44/526732044.db2.gz	VUENPGQZQSDEJN-SANMLTNESA-N	0	3	455.610	3.827	40	30		JHEBHN
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)C[C@H]2C)c1	ZINC000061991200	569609646	/nfs/dbraw/zinc/60/96/46/569609646.db2.gz	WANPKANMTAFMSM-MELDKPOLSA-N	0	3	454.611	3.731	40	30		JHEBHN
COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC	ZINC000102767706	569823342	/nfs/dbraw/zinc/82/33/42/569823342.db2.gz	PLRXHJNRIGJJLF-WRALFONMSA-N	0	3	485.496	3.635	40	30		JHEBHN
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)C[C@@H]2C)c1	ZINC000059408900	195399217	/nfs/dbraw/zinc/39/92/17/195399217.db2.gz	WANPKANMTAFMSM-NZPGQAAJSA-N	0	3	454.611	3.731	40	30		JHEBHN
Cc1cccc(/C=N/N=C2\NC(=O)C(C(C)C)S2)c1OS(=O)(=O)c1ccc(Cl)cc1	ZINC000009090314	524153186	/nfs/dbraw/zinc/15/31/86/524153186.db2.gz	DCYANGSQGJEISV-NMONLQQWSA-N	0	3	465.984	3.994	40	30		JHEBHN
CN1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)CC1	ZINC000059489996	569605992	/nfs/dbraw/zinc/60/59/92/569605992.db2.gz	SJECFYFJQWXSAM-UHFFFAOYSA-N	0	3	471.583	3.657	40	30		JHEBHN
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)C1c1ccccc1[N+](=O)[O-]	ZINC000408702747	570022782	/nfs/dbraw/zinc/02/27/82/570022782.db2.gz	QEAMPEKCFVCEPO-HXUWFJFHSA-N	0	3	469.450	3.896	40	30		JHEBHN
N#CC(C(=O)C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000104285947	569844714	/nfs/dbraw/zinc/84/47/14/569844714.db2.gz	JGSXQIPIMRJNPJ-LTVFAOQZSA-N	0	3	485.360	3.913	40	30		JHEBHN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)C2c2ccccc2[N+](=O)[O-])c1	ZINC000408702817	570022857	/nfs/dbraw/zinc/02/28/57/570022857.db2.gz	RRMVTVQMBYUKJB-NRFANRHFSA-N	0	3	454.479	3.997	40	30		JHEBHN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)C2c2ccccc2[N+](=O)[O-])c1	ZINC000408702819	570022911	/nfs/dbraw/zinc/02/29/11/570022911.db2.gz	RRMVTVQMBYUKJB-OAQYLSRUSA-N	0	3	454.479	3.997	40	30		JHEBHN
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)C1c1ccccc1[N+](=O)[O-]	ZINC000408702744	570022731	/nfs/dbraw/zinc/02/27/31/570022731.db2.gz	QEAMPEKCFVCEPO-FQEVSTJZSA-N	0	3	469.450	3.896	40	30		JHEBHN
NC(=S)NN=C(CCN1CCCC1)C[C@H](c1ccccc1)C1C(=O)O[C@H]2CCCC=C2C1=O	ZINC000104296031	569844904	/nfs/dbraw/zinc/84/49/04/569844904.db2.gz	ZKWYVCDYODDQID-MTVJJAAISA-N	0	3	468.623	3.683	40	30		JHEBHN
O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	ZINC000226047131	570034136	/nfs/dbraw/zinc/03/41/36/570034136.db2.gz	CXHIOPALQZANEL-HRFUZRPUSA-N	0	3	482.540	3.751	40	30		JHEBHN
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)C[C@H]2C)c1	ZINC000061991197	569609636	/nfs/dbraw/zinc/60/96/36/569609636.db2.gz	BHDFYQPSESKSJM-IMFPBUQOSA-N	0	3	454.611	3.733	40	30		JHEBHN
N#Cc1cccc(CN2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3ccccc3CN3CCOCC3)c2=O)c1	ZINC000020503640	526705773	/nfs/dbraw/zinc/70/57/73/526705773.db2.gz	XJNFNGOOCHCSJO-AZGAKELHSA-N	0	3	480.612	3.838	40	30	biogenic,in-vitro	JHEBHN
Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=S)Nc2cccc(C(F)(F)F)c2)n1	ZINC000018114567	556289167	/nfs/dbraw/zinc/28/91/67/556289167.db2.gz	XPPZDRASISYXQN-UHFFFAOYSA-N	0	3	462.505	3.833	40	30		JHEBHN
COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC	ZINC000018183019	556300014	/nfs/dbraw/zinc/30/00/14/556300014.db2.gz	PLRXHJNRIGJJLF-SLSDLSHTSA-N	0	3	485.496	3.635	40	30		JHEBHN
C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(Cc4ccc(OC)cc4)CC3)nn2c1C	ZINC000257205887	570109554	/nfs/dbraw/zinc/10/95/54/570109554.db2.gz	BAYVZNJAHGPWPL-UHFFFAOYSA-N	0	3	461.610	3.969	40	30		JHEBHN
C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCN(Cc4cccc(C)c4)C3)nn2c1OC	ZINC000257235203	570118723	/nfs/dbraw/zinc/11/87/23/570118723.db2.gz	GWWQFEPXCCZMOM-JOCHJYFZSA-N	0	3	461.610	3.969	40	30		JHEBHN
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)C[C@@H]2C)c1	ZINC000061991198	569609607	/nfs/dbraw/zinc/60/96/07/569609607.db2.gz	BHDFYQPSESKSJM-JMRSBHDGSA-N	0	3	454.611	3.733	40	30		JHEBHN
Cc1cccc(/C=N/N=C2\NC(=O)C(C(C)C)S2)c1OS(=O)(=O)c1ccc(Cl)cc1	ZINC000009090313	524153286	/nfs/dbraw/zinc/15/32/86/524153286.db2.gz	DCYANGSQGJEISV-QPHXDFOYSA-N	0	3	465.984	3.994	40	30		JHEBHN
COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1	ZINC000058650072	563208571	/nfs/dbraw/zinc/20/85/71/563208571.db2.gz	NKXJSCXEAVZSMF-UHFFFAOYSA-N	0	3	461.591	3.749	40	30	in-vitro	JHEBHN
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1[N+](=O)[O-]	ZINC000408702535	570022589	/nfs/dbraw/zinc/02/25/89/570022589.db2.gz	IOVNGZCUFJIZOM-FQEVSTJZSA-N	0	3	469.450	3.896	40	30		JHEBHN
COc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)C[C@H]2C)c1	ZINC000061991199	569609631	/nfs/dbraw/zinc/60/96/31/569609631.db2.gz	WANPKANMTAFMSM-NYHHIPPXSA-N	0	3	454.611	3.731	40	30		JHEBHN
NC(=S)NN=C(CCN1CCCC1)C[C@H](c1ccccc1)C1C(=O)O[C@H]2CCCC=C2C1=O	ZINC000073334410	569704366	/nfs/dbraw/zinc/70/43/66/569704366.db2.gz	ZKWYVCDYODDQID-KDBDDGKTSA-N	0	3	468.623	3.683	40	30		JHEBHN
CN(C)CCNc1nc(Nc2cccc(F)c2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1	ZINC000329057772	570183295	/nfs/dbraw/zinc/18/32/95/570183295.db2.gz	VYSRSVJRFPGTCY-UHFFFAOYSA-N	0	3	460.435	3.614	40	30		JHEBHN
CC(C)C1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O	ZINC000003175885	194234705	/nfs/dbraw/zinc/23/47/05/194234705.db2.gz	NRSMNGQZZAOSIZ-LASGFXPTSA-N	0	3	451.957	3.685	40	30		JHEBHN
O=C1C[C@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	ZINC000072986148	569704239	/nfs/dbraw/zinc/70/42/39/569704239.db2.gz	LNZBLWBXBJLXEL-HRFUZRPUSA-N	0	3	482.540	3.751	40	30		JHEBHN
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)C1c1ccccc1[N+](=O)[O-]	ZINC000408702536	570022605	/nfs/dbraw/zinc/02/26/05/570022605.db2.gz	IOVNGZCUFJIZOM-HXUWFJFHSA-N	0	3	469.450	3.896	40	30		JHEBHN
NC(=S)NN=C(CCN1CCCC1)C[C@@H](c1ccccc1)C1C(=O)O[C@H]2CCCC=C2C1=O	ZINC000073334416	569704373	/nfs/dbraw/zinc/70/43/73/569704373.db2.gz	ZKWYVCDYODDQID-RRBIVZJWSA-N	0	3	468.623	3.683	40	30		JHEBHN
NC(=S)NN=C(CCN1CCCC1)C[C@@H](c1ccccc1)C1C(=O)O[C@H]2CCCC=C2C1=O	ZINC000104296035	569844910	/nfs/dbraw/zinc/84/49/10/569844910.db2.gz	ZKWYVCDYODDQID-NULVTVOTSA-N	0	3	468.623	3.683	40	30		JHEBHN
N#Cc1cccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)c1	ZINC000022574831	526732366	/nfs/dbraw/zinc/73/23/66/526732366.db2.gz	VUENPGQZQSDEJN-AREMUKBSSA-N	0	3	455.610	3.827	40	30		JHEBHN
O=C1C[C@@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8ccc([N+](=O)[O-])cc8)ccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	ZINC000226047122	570034171	/nfs/dbraw/zinc/03/41/71/570034171.db2.gz	CXHIOPALQZANEL-FRHKOCSFSA-N	0	3	482.540	3.751	40	30		JHEBHN
C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(Cc4cccc(OC)c4)CC3)nn2c1C	ZINC000257244139	570121347	/nfs/dbraw/zinc/12/13/47/570121347.db2.gz	IKAOEGDQLWFWHB-UHFFFAOYSA-N	0	3	461.610	3.969	40	30		JHEBHN
C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCCN(Cc4cccc(C)c4)C3)nn2c1OC	ZINC000257235204	570118702	/nfs/dbraw/zinc/11/87/02/570118702.db2.gz	GWWQFEPXCCZMOM-QFIPXVFZSA-N	0	3	461.610	3.969	40	30		JHEBHN
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(C/C=C/c2ccccc2)CC1	ZINC000020612088	195186059	/nfs/dbraw/zinc/18/60/59/195186059.db2.gz	ROHRUTAYOFATLK-UTSYRWLKSA-N	0	3	450.623	3.844	40	30		JHEBHN
C=CCOc1c(Br)cc(CNCCSc2nnnn2-c2ccccc2)cc1OC	ZINC000022108121	519002234	/nfs/dbraw/zinc/00/22/34/519002234.db2.gz	PRJHSHYKAYLUTQ-UHFFFAOYSA-N	0	3	476.400	3.880	40	30		JHEBHN
COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC	ZINC000101249211	569788055	/nfs/dbraw/zinc/78/80/55/569788055.db2.gz	PLRXHJNRIGJJLF-HWBMXIPRSA-N	0	3	485.496	3.635	40	30		JHEBHN
COc1ccc(/C=N/c2ccc3c(c2)[C@]24CCN5CC6=CCO[C@@H]7CC(=O)N3[C@@H]2[C@@H]7[C@@H]6C[C@@H]54)cc1	ZINC000226047082	570034126	/nfs/dbraw/zinc/03/41/26/570034126.db2.gz	QELIINZXEUUVJI-PCRNAODLSA-N	0	3	467.569	3.852	40	30		JHEBHN
O=C1C[C@@H]2OCC=C3CN4CC[C@@]56c7cc(/N=C/c8cccc([N+](=O)[O-])c8)ccc7N1[C@@H]5[C@@H]2[C@@H]3C[C@@H]46	ZINC000226046985	570034146	/nfs/dbraw/zinc/03/41/46/570034146.db2.gz	LNZBLWBXBJLXEL-FRHKOCSFSA-N	0	3	482.540	3.751	40	30		JHEBHN
CC(C)C1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O	ZINC000009090316	519807588	/nfs/dbraw/zinc/80/75/88/519807588.db2.gz	NRSMNGQZZAOSIZ-RYFGYPJOSA-N	0	3	451.957	3.685	40	30		JHEBHN
COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC	ZINC000102767709	569823192	/nfs/dbraw/zinc/82/31/92/569823192.db2.gz	PLRXHJNRIGJJLF-OTNCWRBYSA-N	0	3	485.496	3.635	40	30		JHEBHN
CN(C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(C#N)cc2)C1	ZINC000004237218	521930763	/nfs/dbraw/zinc/93/07/63/521930763.db2.gz	VIQOPYMXHDRRHT-NZQKXSOJSA-N	0	3	452.558	3.708	40	30	biogenic,in-vitro	JHEBHN
N#Cc1cccc(CN2CCC3(CC2)Nc2cccnc2-n2c(C(=O)NC4CCC4)ccc23)c1	ZINC000306141201	570178674	/nfs/dbraw/zinc/17/86/74/570178674.db2.gz	VOEWCWYSKIZQSC-UHFFFAOYSA-N	0	3	452.562	3.943	40	30		JHEBHN