smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc(O)c3C[NH+]3CCC([NH+]4CCCCC4)CC3)nc2-1	ZINC000003924668	561686237	/nfs/dbraw/zinc/68/62/37/561686237.db2.gz	YIPGKHZMSPVPMN-HKBQPEDESA-N	0	1	544.652	3.236	1	10		KGCFMN
[O-]c1c(I)cc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I	ZINC000025421621	561762773	/nfs/dbraw/zinc/76/27/73/561762773.db2.gz	GVFDUZTYRLNDSS-ZDUSSCGKSA-N	0	1	523.108	3.442	1	10		KGCFMN
[O-]c1c(I)cc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I	ZINC000025421626	561762754	/nfs/dbraw/zinc/76/27/54/561762754.db2.gz	GVFDUZTYRLNDSS-CYBMUJFWSA-N	0	1	523.108	3.442	1	10		KGCFMN
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=C[N+]#N	ZINC000026289140	561780337	/nfs/dbraw/zinc/78/03/37/561780337.db2.gz	KIUWFOYWPQRVPE-GSDHBNRESA-N	0	1	565.671	3.161	1	10		KGCFMN
CCCOC(=O)c1ccc(O)c(C[NH2+][C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)[O-])C(C)C)c1	ZINC000026831943	561823229	/nfs/dbraw/zinc/82/32/29/561823229.db2.gz	QTOIEKNNEDCUIR-GNKBHMEESA-N	0	1	587.739	3.123	1	10		KGCFMN
C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C([O-])=C[N+]#N	ZINC000027088910	561836910	/nfs/dbraw/zinc/83/69/10/561836910.db2.gz	LBHZENZJHZCTRR-UDZXTKBFSA-N	0	1	514.582	3.484	1	10		KGCFMN
C[C@H](OCc1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C([O-])=C[N+]#N	ZINC000027088918	561836904	/nfs/dbraw/zinc/83/69/04/561836904.db2.gz	LBHZENZJHZCTRR-NOOLENRPSA-N	0	1	514.582	3.484	1	10		KGCFMN
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)[C@@H]1c1ccc(F)c(F)c1	ZINC000027526951	561866540	/nfs/dbraw/zinc/86/65/40/561866540.db2.gz	FVPNEWFMSBECIY-RUZDIDTESA-N	0	1	557.598	3.409	1	10		KGCFMN
COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)[C@H]1c1ccc(F)c(F)c1	ZINC000027526953	561866525	/nfs/dbraw/zinc/86/65/25/561866525.db2.gz	FVPNEWFMSBECIY-VWLOTQADSA-N	0	1	557.598	3.409	1	10		KGCFMN
CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000027552271	561868348	/nfs/dbraw/zinc/86/83/48/561868348.db2.gz	KMNUZFJOZRGLTL-LTHHGEMVSA-N	0	1	707.651	3.347	1	10		KGCFMN
CS(=O)(=O)[N-]c1cc(OC[C@@H](O)C[NH2+]C2CCN(c3ccc(/C=C4\SC(N5CCCCC5)=NC4=O)cc3)CC2)ccc1O	ZINC000028092367	561900081	/nfs/dbraw/zinc/90/00/81/561900081.db2.gz	SSXQWBKAUHDGSW-VNIQIGACSA-N	0	1	629.805	3.218	1	10		KGCFMN
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](O)CN=[N+]=[N-]	ZINC000028769467	561960828	/nfs/dbraw/zinc/96/08/28/561960828.db2.gz	GEXRPFUOLASCKI-KQZFZZGISA-N	0	1	626.759	3.060	1	10		KGCFMN
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@@H](O)CN=[N+]=[N-]	ZINC000028770210	561961155	/nfs/dbraw/zinc/96/11/55/561961155.db2.gz	GEXRPFUOLASCKI-YLSALNBJSA-N	0	1	626.759	3.060	1	10		KGCFMN
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@@H](CO)CN=[N+]=[N-]	ZINC000028770450	561961121	/nfs/dbraw/zinc/96/11/21/561961121.db2.gz	BBAJUDQUKHLFJS-DHIPOJKXSA-N	0	1	640.786	3.308	1	10		KGCFMN
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@H](CO)CN=[N+]=[N-]	ZINC000028771006	561961337	/nfs/dbraw/zinc/96/13/37/561961337.db2.gz	BBAJUDQUKHLFJS-ZQXYJURASA-N	0	1	640.786	3.308	1	10		KGCFMN
COCCOc1ccc(N2CCN(CCn3cnc4c5nc(-c6ccco6)nn5c(N)nc43)CC2)c(C(F)(F)F)c1	ZINC000028877512	561976068	/nfs/dbraw/zinc/97/60/68/561976068.db2.gz	CEVZLVZUVYOURC-UHFFFAOYSA-N	0	1	571.564	3.182	1	10		KGCFMN
CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000029316999	562012635	/nfs/dbraw/zinc/01/26/35/562012635.db2.gz	BKBHKEXDSFZADU-DBDPBMGJSA-N	0	1	711.708	3.262	1	10		KGCFMN
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-]	ZINC000029341997	562015503	/nfs/dbraw/zinc/01/55/03/562015503.db2.gz	GEXRPFUOLASCKI-JSLVBRCRSA-N	0	1	626.759	3.060	1	10		KGCFMN
CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN3CCS(=O)(=O)CC3)c2)c(Cl)c1Cl	ZINC000029342025	562015459	/nfs/dbraw/zinc/01/54/59/562015459.db2.gz	AGAWMNDNUXJDFA-UHFFFAOYSA-N	0	1	516.399	3.102	1	10		KGCFMN
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2c(C(=O)NCC(N)=O)cccc21	ZINC000029347686	562016471	/nfs/dbraw/zinc/01/64/71/562016471.db2.gz	JNOLNEUFQHRGQO-UHFFFAOYSA-N	0	1	507.572	3.035	1	10		KGCFMN
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)C(=O)CN=[N+]=[N-]	ZINC000036188263	562050974	/nfs/dbraw/zinc/05/09/74/562050974.db2.gz	NONFUUBQJDHZSF-AQCTUAEDSA-N	0	1	624.743	3.269	1	10		KGCFMN
COCCOc1ccc(N2CCN(CCN(CC3CC3)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1	ZINC000040891680	562082698	/nfs/dbraw/zinc/08/26/98/562082698.db2.gz	DKTSTJQGCYJNIY-UHFFFAOYSA-N	0	1	532.649	3.030	1	10		KGCFMN
C=Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2	ZINC000043196883	562646767	/nfs/dbraw/zinc/64/67/67/562646767.db2.gz	IWNBRVJHAXKTLL-UHFFFAOYSA-N	0	1	514.512	3.032	1	10		KGCFMN
Cn1c(-c2ccnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)n2)cc2c1CCNC2=O	ZINC000043205093	562646998	/nfs/dbraw/zinc/64/69/98/562646998.db2.gz	CYXABCVHENZAID-UHFFFAOYSA-N	0	1	501.513	3.162	1	10	in-vitro	KGCFMN
CC[C@@]1(C(=O)NCCN2CCN(C)CC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCC1	ZINC000044352198	562655063	/nfs/dbraw/zinc/65/50/63/562655063.db2.gz	GNHUIEBFHDCVEV-JGCGQSQUSA-N	0	1	555.679	3.222	1	10		KGCFMN
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)(OCCSC(=O)[C@@H](N)C(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O	ZINC000044417463	562657098	/nfs/dbraw/zinc/65/70/98/562657098.db2.gz	REAMXSXUISIQIS-JUDLHFEHSA-N	0	1	582.576	3.275	1	10		KGCFMN
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(OCCSC(=O)[C@@H](N)C(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O	ZINC000044417467	562657112	/nfs/dbraw/zinc/65/71/12/562657112.db2.gz	REAMXSXUISIQIS-LYSHPNFZSA-N	0	1	582.576	3.275	1	10		KGCFMN
CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049799805	562685459	/nfs/dbraw/zinc/68/54/59/562685459.db2.gz	BKBHKEXDSFZADU-XHVSNXGFSA-N	0	1	711.708	3.262	1	10		KGCFMN
CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049899090	562693040	/nfs/dbraw/zinc/69/30/40/562693040.db2.gz	KMNUZFJOZRGLTL-KHBHBOHPSA-N	0	1	707.651	3.347	1	10		KGCFMN
Cc1c(C(=O)NCCN2CCN(C)CC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000064526950	562706763	/nfs/dbraw/zinc/70/67/63/562706763.db2.gz	BPTSKIQPUKLKRH-UHFFFAOYSA-N	0	1	531.682	3.231	1	10		KGCFMN
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCOC3CCOCC3)CC4)c2)CC1	ZINC000071329793	562719042	/nfs/dbraw/zinc/71/90/42/562719042.db2.gz	UPPBHPLFAHWJFR-UHFFFAOYSA-N	0	1	616.645	3.127	1	10		KGCFMN
C/C(CCc1ccnc(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC[C@H](O)CCc1ccccc1)C(=O)c1ccccc1C2=O	ZINC000085592644	560065633	/nfs/dbraw/zinc/06/56/33/560065633.db2.gz	AZEKXNZKWBDKOK-GCOMJUGWSA-N	0	1	570.642	3.419	1	10	biogenic,in-vitro	KGCFMN
C[C@@]1(CCc2ccc(N)cc2)Oc2cc3oc([C@H](O)c4cc(O)cc(O)c4)cc(O)c-3c(=O)c2C[C@H]1O	ZINC000085593548	560065147	/nfs/dbraw/zinc/06/51/47/560065147.db2.gz	LWMIWKRDSFZRDP-INOCPDNRSA-N	0	1	505.523	3.261	1	10	biogenic,in-vitro	KGCFMN
CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000095542040	562756502	/nfs/dbraw/zinc/75/65/02/562756502.db2.gz	AJYHNZSPYYRPSL-PIXAVGEUSA-N	0	1	739.718	3.179	1	10		KGCFMN
CN(C)S(=O)(=O)c1ccc(-c2c(O)c(O)c3c(c2S(=O)(=O)N(C)C)CN(Cc2ccc(F)c(Cl)c2)C3=O)cc1	ZINC000095559365	562762724	/nfs/dbraw/zinc/76/27/24/562762724.db2.gz	VQWGLYRTDQYVDL-UHFFFAOYSA-N	0	1	598.074	3.214	1	10		KGCFMN
COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1	ZINC000095578472	562771280	/nfs/dbraw/zinc/77/12/80/562771280.db2.gz	ZYOXIFIPQVURBE-UHFFFAOYSA-N	0	1	521.647	3.296	1	10		KGCFMN
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)[NH+](Cc1ccccc1)Cc1ccccc1)C(=O)[O-]	ZINC000095607444	562782846	/nfs/dbraw/zinc/78/28/46/562782846.db2.gz	VZTLKMCPMIEHCZ-FSEITFBQSA-N	0	1	750.897	3.163	1	10		KGCFMN
COc1cc2c(cc1O)CCN[C@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@@H]21)N3C)OCO4	ZINC000095609814	562784007	/nfs/dbraw/zinc/78/40/07/562784007.db2.gz	PKVRCIRHQMSYJX-WAYINLGLSA-N	0	1	761.850	3.413	1	10		KGCFMN
O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cc3cc(Br)ccc3oc2=O)C(=O)N1	ZINC000103177837	562815111	/nfs/dbraw/zinc/81/51/11/562815111.db2.gz	RHDALHYFNZCIOA-UHFFFAOYSA-N	0	1	505.284	3.158	1	10		KGCFMN
C[C@@H]1O[C@H](C[C@@H]2C=CCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H](NC(=O)C(F)(F)F)[C@@H]1O	ZINC000105494342	562825270	/nfs/dbraw/zinc/82/52/70/562825270.db2.gz	ACGSOVGSCAVABR-PLAAKRAUSA-N	0	1	531.483	3.045	1	10		KGCFMN
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2C(=O)c2cc[n+]([O-])cc2)cc1	ZINC000136819866	562831299	/nfs/dbraw/zinc/83/12/99/562831299.db2.gz	PVKHEMVPVVXABS-UHFFFAOYSA-N	0	1	543.667	3.434	1	10		KGCFMN
NC(=O)[C@@H]1[C@H](Nc2c3nc(-c4ccc(N5CCOCC5)cc4)[nH]c3ncc2Br)[C@H]2C=C[C@@H]1C2	ZINC000143677914	562835240	/nfs/dbraw/zinc/83/52/40/562835240.db2.gz	QBHJZSYKILCFAT-LVFSCSRESA-N	0	1	509.408	3.312	1	10		KGCFMN
CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(Cl)[n+]([O-])c2)cc1	ZINC000147002840	562839050	/nfs/dbraw/zinc/83/90/50/562839050.db2.gz	LUXPDZYUMHGKGE-UHFFFAOYSA-N	0	1	501.369	3.062	1	10		KGCFMN
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2c([O-])c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000169292017	562851979	/nfs/dbraw/zinc/85/19/79/562851979.db2.gz	RQHZAASWYUEYCJ-JVWHUAOPSA-N	0	1	809.862	3.174	1	10		KGCFMN
CN1CCN(c2ccc(-c3nc4ncc(Br)c(N[C@@H]5[C@H]6C=C[C@H](C6)[C@@H]5C(N)=O)c4[nH]3)cc2)CC1	ZINC000169329266	562858498	/nfs/dbraw/zinc/85/84/98/562858498.db2.gz	OBSVCNYPGYVQFW-GIYDNNGJSA-N	0	1	522.451	3.227	1	10		KGCFMN
CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000169359451	562864066	/nfs/dbraw/zinc/86/40/66/562864066.db2.gz	AJYHNZSPYYRPSL-JROIKEAHSA-N	0	1	739.718	3.179	1	10		KGCFMN
CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000253645501	562882594	/nfs/dbraw/zinc/88/25/94/562882594.db2.gz	KMNUZFJOZRGLTL-CHVCFLFESA-N	0	1	707.651	3.347	1	10		KGCFMN
CC1CC[NH+](CCN2CCN(c3nc4cc([O-])c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1	ZINC000299823937	562883066	/nfs/dbraw/zinc/88/30/66/562883066.db2.gz	CGGXNUNHBVWPED-UHFFFAOYSA-N	0	1	506.628	3.337	1	10		KGCFMN
COCCCc1c2cccc(-c3c(C)nn(C)c3COc3ccc(N4CCN(S(=O)(=O)N(C)C)CC4)cc3)c2n(CC[NH+]2CCOCC2)c1C(=O)[O-]	ZINC000299852137	562890849	/nfs/dbraw/zinc/89/08/49/562890849.db2.gz	NXIRNRIXHFBWOT-UHFFFAOYSA-N	0	1	737.924	3.467	1	10		KGCFMN
O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)SC1=Cc1coc2ccccc2c1=O	ZINC000299861397	562893294	/nfs/dbraw/zinc/89/32/94/562893294.db2.gz	LCQLARXJLORNLV-XDHOZWIPSA-N	0	1	505.537	3.466	1	10		KGCFMN
CN1CCN(c2ccc(-c3nc4ncc(Cl)c(N5CCN(CC(=O)Nc6nccs6)CC5)c4[nH]3)cc2)CC1	ZINC000299865909	562894547	/nfs/dbraw/zinc/89/45/47/562894547.db2.gz	OHQOURUADKYVHS-UHFFFAOYSA-N	0	1	552.108	3.247	1	10		KGCFMN
O=C1NC(=O)C(=Cc2ccc(N(CCOc3ccc([N+](=O)[O-])cc3)CCOc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1	ZINC000653757818	562911096	/nfs/dbraw/zinc/91/10/96/562911096.db2.gz	HACPZHVCCHDPTG-UHFFFAOYSA-N	0	1	561.507	3.217	1	10		KGCFMN