smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(I)c1OCC(N)=O	ZINC000033657682	569629902	/nfs/dbraw/zinc/62/99/02/569629902.db2.gz	VGSCWJXWGZSRHG-QPEQYQDCSA-N	0	1	493.257	1.625	40	10		JDCBMN
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1OC	ZINC000224279483	569939065	/nfs/dbraw/zinc/93/90/65/569939065.db2.gz	LGTJKIWXHFFPDF-UHFFFAOYSA-N	0	1	476.599	1.393	40	10		JDCBMN
O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1	ZINC000059488775	569605628	/nfs/dbraw/zinc/60/56/28/569605628.db2.gz	XXBIYHNDKDDXBO-UHFFFAOYSA-N	0	1	466.410	1.579	40	10		JDCBMN
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OCC(=O)N1CCOCC1	ZINC000033660070	569629973	/nfs/dbraw/zinc/62/99/73/569629973.db2.gz	LJIFJZMYOSBXFT-PDGQHHTCSA-N	0	1	467.478	1.403	40	10		JDCBMN
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	ZINC000107758150	569857273	/nfs/dbraw/zinc/85/72/73/569857273.db2.gz	ZXCZYOZAZPPBBT-PDGQHHTCSA-N	0	1	496.476	1.693	40	10		JDCBMN
O=C(COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1)N1CCOCC1	ZINC000409229391	570177122	/nfs/dbraw/zinc/17/71/22/570177122.db2.gz	OLJQALSGZJYPJC-XMHGGMMESA-N	0	1	451.504	1.756	40	10		JDCBMN
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1cc([N+](=O)[O-])ccc1C	ZINC000013616838	555536861	/nfs/dbraw/zinc/53/68/61/555536861.db2.gz	ISUUCKRLNWRIQW-UHFFFAOYSA-N	0	1	454.395	1.679	40	10		JDCBMN
COc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1N1C(=O)CCC1=O	ZINC000223203120	569903298	/nfs/dbraw/zinc/90/32/98/569903298.db2.gz	TZOFGPHOHLCOOL-UHFFFAOYSA-N	0	1	472.567	1.579	40	10		JDCBMN
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000408926652	570078621	/nfs/dbraw/zinc/07/86/21/570078621.db2.gz	XHRNALIUHPRDQN-UHFFFAOYSA-N	0	1	493.881	1.824	40	10		JDCBMN
COc1ccc(N2CCN(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3)[C@@H](C(N)=O)C2)cc1	ZINC000257344994	570151830	/nfs/dbraw/zinc/15/18/30/570151830.db2.gz	ZZMQGKUOPYMQLA-HSZRJFAPSA-N	0	1	466.586	1.062	40	10		JDCBMN
CN(C)c1cc2c(cc1NC=C1C(=O)NC(=O)N(CCc3ccccc3)C1=O)n(C)c(=O)n2C	ZINC000408532923	570188831	/nfs/dbraw/zinc/18/88/31/570188831.db2.gz	NAEQVNASVVQULP-JQIJEIRASA-N	0	1	462.510	1.560	40	10		JDCBMN
Cn1c2cc(NC=C3C(=O)NC(=O)N(CCc4ccccc4)C3=O)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408534304	570189377	/nfs/dbraw/zinc/18/93/77/570189377.db2.gz	QFQIVNQYKYSNTC-WYMLVPIESA-N	0	1	464.438	1.402	40	10		JDCBMN
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@@]21C(=O)Nc2ccc(F)cc21	ZINC000035375336	569684418	/nfs/dbraw/zinc/68/44/18/569684418.db2.gz	ODYPHDYPIVVQSP-WNZHRVCPSA-N	0	1	453.470	1.999	40	10		JDCBMN
CN1CCN(c2ccc(CNS(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)cc2)CC1	ZINC000225677108	570014004	/nfs/dbraw/zinc/01/40/04/570014004.db2.gz	BIQYWFJUEKMJSS-UHFFFAOYSA-N	0	1	452.606	1.753	40	10		JDCBMN
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000408753478	570034930	/nfs/dbraw/zinc/03/49/30/570034930.db2.gz	MYFHUDFXNINNGZ-UHFFFAOYSA-N	0	1	461.408	1.511	40	10		JDCBMN
O=C1NC(=O)C(=Cc2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)N1	ZINC000408754777	570035253	/nfs/dbraw/zinc/03/52/53/570035253.db2.gz	IJKOAVGQORMKRL-UHFFFAOYSA-N	0	1	496.251	1.874	40	10		JDCBMN
CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1CC1(O)CCN(c2ccc(OC)cc2)CC1	ZINC000257330332	570147734	/nfs/dbraw/zinc/14/77/34/570147734.db2.gz	XNXNAXCROMVYIU-XMMPIXPASA-N	0	1	452.599	1.959	40	10		JDCBMN
CCOc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409208172	570168144	/nfs/dbraw/zinc/16/81/44/570168144.db2.gz	BPDCKJLEMIAHIA-XMHGGMMESA-N	0	1	451.479	1.784	40	10		JDCBMN
COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)cc3)C(=O)NC2=S)cc1	ZINC000409231194	570177758	/nfs/dbraw/zinc/17/77/58/570177758.db2.gz	IHURFPMFYOMDDH-XSFVSMFZSA-N	0	1	481.530	1.764	40	10		JDCBMN
O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc4c(c3)OCO4)CC2)C(=O)N1	ZINC000059488777	569605585	/nfs/dbraw/zinc/60/55/85/569605585.db2.gz	STEGLYMTKDEBBF-UHFFFAOYSA-N	0	1	465.422	1.400	40	10		JDCBMN
COc1c([O-])c(C[N@@H+]2C[C@]3(C)C[C@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189239	569707032	/nfs/dbraw/zinc/70/70/32/569707032.db2.gz	WJUHXOKEYUJCMF-JOZSKJPVSA-N	0	1	493.553	1.200	40	10		JDCBMN
COc1c([O-])c(C[N@H+]2C[C@]3(C)C[C@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189239	569707034	/nfs/dbraw/zinc/70/70/34/569707034.db2.gz	WJUHXOKEYUJCMF-JOZSKJPVSA-N	0	1	493.553	1.200	40	10		JDCBMN
COCCCN1C(=O)[C@H]2[C@@H](Cc3ccc(O)c(O)c3)N[C@@]3(C(=O)Nc4c3cccc4Cl)[C@@H]2C1=O	ZINC000103517449	569835548	/nfs/dbraw/zinc/83/55/48/569835548.db2.gz	PYERTANNXKMVBR-JVNPVLLESA-N	0	1	485.924	1.751	40	10		JDCBMN
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1	ZINC000223625114	569918253	/nfs/dbraw/zinc/91/82/53/569918253.db2.gz	NTOCRFSCCDRHHT-SFHVURJKSA-N	0	1	460.600	1.918	40	10		JDCBMN
CN1CCN(c2ccc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1	ZINC000225564408	570005967	/nfs/dbraw/zinc/00/59/67/570005967.db2.gz	GZMQBIHQTCYXJG-UHFFFAOYSA-N	0	1	458.584	1.389	40	10		JDCBMN
O=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N1	ZINC000408767689	570038250	/nfs/dbraw/zinc/03/82/50/570038250.db2.gz	ZZUWLJPMMDDVCZ-UHFFFAOYSA-N	0	1	496.251	1.874	40	10		JDCBMN
O=C1NC(=O)C(=Cc2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)C(=O)N1	ZINC000409184256	570160424	/nfs/dbraw/zinc/16/04/24/570160424.db2.gz	VRBJACQJJRWHMM-UHFFFAOYSA-N	0	1	454.258	1.270	40	10		JDCBMN
O=C(COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1)N1CCOCC1	ZINC000409243654	570183122	/nfs/dbraw/zinc/18/31/22/570183122.db2.gz	ZKAOHNVZLAZUJK-GHRIWEEISA-N	0	1	469.494	1.895	40	10		JDCBMN
NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1	ZINC000408552379	570195547	/nfs/dbraw/zinc/19/55/47/570195547.db2.gz	SLLGDYZJNVZWRL-WQLSENKSSA-N	0	1	454.892	1.870	40	10		JDCBMN
CN(C)c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(OCC(=O)N2CCOCC2)c1	ZINC000033482525	569626796	/nfs/dbraw/zinc/62/67/96/569626796.db2.gz	KQDINXSMOQDFAI-ZHZULCJRSA-N	0	1	450.495	1.452	40	10		JDCBMN
O=C(COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-])N1CCOCC1	ZINC000034705054	569649484	/nfs/dbraw/zinc/64/94/84/569649484.db2.gz	BVTBZIWVSMESLT-ATVHPVEESA-N	0	1	452.423	1.294	40	10		JDCBMN
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1	ZINC000223625051	569918240	/nfs/dbraw/zinc/91/82/40/569918240.db2.gz	NTOCRFSCCDRHHT-GOSISDBHSA-N	0	1	460.600	1.918	40	10		JDCBMN
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)NCc1ccc(N2CCN(C)CC2)cc1	ZINC000225632708	570010958	/nfs/dbraw/zinc/01/09/58/570010958.db2.gz	ZWHXMZNQFVXUIC-UHFFFAOYSA-N	0	1	474.627	1.946	40	10		JDCBMN
COc1c(I)cc(I)cc1C=C1C(=O)NC(=O)NC1=O	ZINC000408718196	570025946	/nfs/dbraw/zinc/02/59/46/570025946.db2.gz	PJZZRBXYDRHFQP-UHFFFAOYSA-N	0	1	498.014	1.654	40	10		JDCBMN
CNc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1I	ZINC000408742062	570032596	/nfs/dbraw/zinc/03/25/96/570032596.db2.gz	PATOHJUKIXMVFP-UHFFFAOYSA-N	0	1	497.030	1.687	40	10		JDCBMN
O=C1NC(=O)C(=Cc2cc(Br)ccc2OS(=O)(=O)c2ccccc2)C(=O)N1	ZINC000408879566	570062490	/nfs/dbraw/zinc/06/24/90/570062490.db2.gz	FHELPHMASLPADD-UHFFFAOYSA-N	0	1	451.254	1.966	40	10		JDCBMN
COc1ccc(N2CCN(C(=O)c3ccnc(N4CCN(C)CC4)c3)[C@@H](C(=O)N(C)C)C2)cc1	ZINC000257281802	570133203	/nfs/dbraw/zinc/13/32/03/570133203.db2.gz	ORBPNMBNVVKBNW-JOCHJYFZSA-N	0	1	466.586	1.261	40	10		JDCBMN
Cn1c2cc(NC=C3C(=O)NC(=O)N(C)C3=O)c(N3CCN(c4ccccc4)CC3)cc2n(C)c1=O	ZINC000408526289	570185960	/nfs/dbraw/zinc/18/59/60/570185960.db2.gz	BMDYUCJRTVOZMV-BMRADRMJSA-N	0	1	489.536	1.208	40	10		JDCBMN
CN1C(=O)NC(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCN(c3ccccc3)CC2)C1=O	ZINC000408534164	570189367	/nfs/dbraw/zinc/18/93/67/570189367.db2.gz	VCVFGSXUVZLKCZ-FYWRMAATSA-N	0	1	461.482	1.599	40	10		JDCBMN
COCCN1C(=O)[C@H]2[C@@H](Cc3ccc(O)c(O)c3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	ZINC000008971707	554844002	/nfs/dbraw/zinc/84/40/02/554844002.db2.gz	BFLLMGXTOGRSPH-LPSTTYAQSA-N	0	1	471.897	1.361	40	10		JDCBMN
CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccnc2)N3C)cc1	ZINC000022921054	555974617	/nfs/dbraw/zinc/97/46/17/555974617.db2.gz	MPAQGMDIVZHSQO-ARNLJNQMSA-N	0	1	464.614	1.617	40	10	biogenic,in-vitro	JDCBMN
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccc(F)cc21	ZINC000016024696	556115275	/nfs/dbraw/zinc/11/52/75/556115275.db2.gz	ODYPHDYPIVVQSP-KCZAQHBKSA-N	0	1	453.470	1.999	40	10		JDCBMN
Cn1c(=O)c2ccccc2nc1Sc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-]	ZINC000059488553	569605471	/nfs/dbraw/zinc/60/54/71/569605471.db2.gz	YLYZPZGPILWYKE-UHFFFAOYSA-N	0	1	451.420	1.742	40	10		JDCBMN
NC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	ZINC000034702970	569649281	/nfs/dbraw/zinc/64/92/81/569649281.db2.gz	HXWHPUXRWXSIAN-JYRVWZFOSA-N	0	1	463.231	1.617	40	10		JDCBMN
COc1c([O-])c(C[N@@H+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189234	569706978	/nfs/dbraw/zinc/70/69/78/569706978.db2.gz	WJUHXOKEYUJCMF-AJXCFZBZSA-N	0	1	493.553	1.200	40	10		JDCBMN
COc1c([O-])c(C[N@H+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189234	569706980	/nfs/dbraw/zinc/70/69/80/569706980.db2.gz	WJUHXOKEYUJCMF-AJXCFZBZSA-N	0	1	493.553	1.200	40	10		JDCBMN
COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2c1cccc2Cl	ZINC000103517446	569835624	/nfs/dbraw/zinc/83/56/24/569835624.db2.gz	PYERTANNXKMVBR-FRALIIAYSA-N	0	1	485.924	1.751	40	10		JDCBMN
O=C1NC(=O)C(=Cc2cc(Br)ccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(=O)N1	ZINC000408757043	570035728	/nfs/dbraw/zinc/03/57/28/570035728.db2.gz	WCMATJWAEJSRBG-UHFFFAOYSA-N	0	1	496.251	1.874	40	10		JDCBMN
O=C1NC(=O)C(=Cc2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1	ZINC000408765872	570037877	/nfs/dbraw/zinc/03/78/77/570037877.db2.gz	RDUAZFINGDTOIY-UHFFFAOYSA-N	0	1	496.251	1.874	40	10		JDCBMN
COc1ccc(N2CCN(C(=O)c3ccnc(N4CCN(C)CC4)c3)[C@H](C(=O)N(C)C)C2)cc1	ZINC000257281803	570133155	/nfs/dbraw/zinc/13/31/55/570133155.db2.gz	ORBPNMBNVVKBNW-QFIPXVFZSA-N	0	1	466.586	1.261	40	10		JDCBMN
CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1CC1(O)CCN(c2ccc(OC)cc2)CC1	ZINC000257330331	570147651	/nfs/dbraw/zinc/14/76/51/570147651.db2.gz	XNXNAXCROMVYIU-DEOSSOPVSA-N	0	1	452.599	1.959	40	10		JDCBMN
COCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2Cc2ccc(O)c(O)c2)C(=O)Nc2ccc(Cl)cc21	ZINC000103518069	569835605	/nfs/dbraw/zinc/83/56/05/569835605.db2.gz	BFLLMGXTOGRSPH-HTIQSUCMSA-N	0	1	471.897	1.361	40	10		JDCBMN
COc1ccc(N2CCN(CC(=O)Nc3ccc(N4CCN(C)CC4)cc3)[C@H](C(N)=O)C2)cc1	ZINC000257344995	570151828	/nfs/dbraw/zinc/15/18/28/570151828.db2.gz	ZZMQGKUOPYMQLA-QHCPKHFHSA-N	0	1	466.586	1.062	40	10		JDCBMN
O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc21)N1CCOCC1	ZINC000409204278	570166723	/nfs/dbraw/zinc/16/67/23/570166723.db2.gz	FELLKDILBMFHJW-UYRXBGFRSA-N	0	1	450.495	1.905	40	10		JDCBMN