smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCN(C)C)cc3)c(=O)c2cc1OC	ZINC000004792705	557126131	/nfs/dbraw/zinc/12/61/31/557126131.db2.gz	WADDCRKJSZMVIU-UHFFFAOYSA-N	0	3	426.473	1.047	10	0		IDAEHN
CC[C@]12C=CCN3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32	ZINC000257538324	568936509	/nfs/dbraw/zinc/93/65/09/568936509.db2.gz	SASWULSUPROHRT-LHKCNIACSA-N	0	3	426.513	1.633	10	0		IDAEHN
COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(F)cc3)CN21	ZINC000035442321	522835585	/nfs/dbraw/zinc/83/55/85/522835585.db2.gz	NZPXDZYBQORRGM-BQJUDKOJSA-N	0	3	432.540	1.274	10	0	biogenic	IDAEHN
COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@@H]2C)c1	ZINC000035422037	522845178	/nfs/dbraw/zinc/84/51/78/522845178.db2.gz	ZZSLQENNXFIZHG-IBGZPJMESA-N	0	3	446.592	1.842	10	0		IDAEHN
CC[C@]12C=CCN3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32	ZINC000257538322	568936486	/nfs/dbraw/zinc/93/64/86/568936486.db2.gz	SASWULSUPROHRT-GZALSSPOSA-N	0	3	426.513	1.633	10	0		IDAEHN
COc1ccc2c(c1O)[C@@]13CCN[C@H](C1=C(OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3)[C@@H]2O	ZINC000299817913	569409386	/nfs/dbraw/zinc/40/93/86/569409386.db2.gz	YVYLKUBETBPYFU-SHRPAHEYSA-N	0	3	433.457	1.215	10	0	biogenic	IDAEHN
CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NCCN1CCCCCC1)C(=O)CO2	ZINC000035377125	520556391	/nfs/dbraw/zinc/55/63/91/520556391.db2.gz	DWIVPTFBXLWHOA-UHFFFAOYSA-N	0	3	430.549	1.886	10	0		IDAEHN
CCN1CCN(CCNC(=O)c2cc3n(n2)CCCN(Cc2ccc(C)cc2)C3=O)CC1	ZINC000021933641	521682732	/nfs/dbraw/zinc/68/27/32/521682732.db2.gz	GSFHCAIFCUOHAT-UHFFFAOYSA-N	0	3	438.576	1.605	10	0		IDAEHN
COC(=O)CC[C@@H](NC(=O)c1sc2ncnc(NCCN(C)C)c2c1C)C(=O)OC	ZINC000012162832	523113937	/nfs/dbraw/zinc/11/39/37/523113937.db2.gz	RSTLPOWZPRBQNK-GFCCVEGCSA-N	0	3	437.522	1.198	10	0		IDAEHN
COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccccc2)N1C	ZINC000035442555	522835395	/nfs/dbraw/zinc/83/53/95/522835395.db2.gz	RAUDFLAOLUWBSW-GNXKAVGDSA-N	0	3	428.577	1.477	10	0	biogenic	IDAEHN
COc1ccc(C(=O)N2CCN(c3nc(C)cc(N4CCN(C)CC4)n3)CC2)c(OC)c1	ZINC000024023213	557391634	/nfs/dbraw/zinc/39/16/34/557391634.db2.gz	RIOYWBAABJQVCN-UHFFFAOYSA-N	0	3	440.548	1.516	10	0		IDAEHN
Cn1c2ncn(CCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c2c(=O)n(C)c1=O	ZINC000000537750	562918174	/nfs/dbraw/zinc/91/81/74/562918174.db2.gz	IPSYNNODBHPDFB-UHFFFAOYSA-N	0	3	427.480	1.558	10	0	in-man	IDAEHN
CCn1c2ccccc2nc(N2CCC(C(=O)NCCCN3CCN(C)CC3)CC2)c1=O	ZINC000064873676	568978631	/nfs/dbraw/zinc/97/86/31/568978631.db2.gz	UPPRAYYFILLACA-UHFFFAOYSA-N	0	3	440.592	1.387	10	0		IDAEHN
COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@H]2C)c1	ZINC000035422036	522843428	/nfs/dbraw/zinc/84/34/28/522843428.db2.gz	ZZSLQENNXFIZHG-LJQANCHMSA-N	0	3	446.592	1.842	10	0		IDAEHN
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCCN3CCCC3)CC2)cc1	ZINC000033254646	556891028	/nfs/dbraw/zinc/89/10/28/556891028.db2.gz	KKACFIXSWQHQLN-UHFFFAOYSA-N	0	3	436.578	1.648	10	0		IDAEHN
C[C@H]1CCCCN1CCNC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1	ZINC000065226924	569118008	/nfs/dbraw/zinc/11/80/08/569118008.db2.gz	YQKMJCHOHVFLSH-IBGZPJMESA-N	0	3	429.613	1.435	10	0		IDAEHN
CCN1CCN(CCNC(=O)c2ccc(Cn3c4ccccc4n(C)c(=O)c3=O)cc2)CC1	ZINC000033272696	569584622	/nfs/dbraw/zinc/58/46/22/569584622.db2.gz	YTEYSWWUWDSLCH-UHFFFAOYSA-N	0	3	449.555	1.116	10	0		IDAEHN
C[C@@H]1CCCCN1CCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cccc(F)c1	ZINC000035401450	524106449	/nfs/dbraw/zinc/10/64/49/524106449.db2.gz	PFOOKPWSNHBJEA-GOSISDBHSA-N	0	3	440.585	1.513	10	0		IDAEHN
Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NCCN3CCCCC3)c3cccnc32)cc1	ZINC000035450336	524762384	/nfs/dbraw/zinc/76/23/84/524762384.db2.gz	BKBLANZBQRFWNY-UHFFFAOYSA-N	0	3	435.528	1.517	10	0		IDAEHN
C[C@H]1CCCCN1CCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cccc(F)c1	ZINC000035401455	526248896	/nfs/dbraw/zinc/24/88/96/526248896.db2.gz	PFOOKPWSNHBJEA-SFHVURJKSA-N	0	3	440.585	1.513	10	0		IDAEHN
CC[C@]12C=CCN3CC[C@@]4(c5ccccc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32	ZINC000014829442	557285772	/nfs/dbraw/zinc/28/57/72/557285772.db2.gz	SASWULSUPROHRT-MCIGMTSASA-N	0	3	426.513	1.633	10	0	biogenic	IDAEHN
CCCN1CCN(CCCNC(=O)Cn2nc(C)n3c(cc4cc(F)ccc43)c2=O)CC1	ZINC000020384682	563024739	/nfs/dbraw/zinc/02/47/39/563024739.db2.gz	HYKAMPNHXRRPLQ-UHFFFAOYSA-N	0	3	442.539	1.631	10	0		IDAEHN
CNC(=O)C1C(C(=O)OC)=C(NN(C)c2ccc(Cl)cc2)C(=O)N1C1CCCCC1	ZINC000032106010	569257471	/nfs/dbraw/zinc/25/74/71/569257471.db2.gz	PJZBARFVBDPNOB-GOSISDBHSA-N	0	3	434.924	1.997	10	0		IDAEHN
COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C)cc2)N1C	ZINC000035442560	522835153	/nfs/dbraw/zinc/83/51/53/522835153.db2.gz	OZBUNSUIKHJBKP-NXYDZRKXSA-N	0	3	442.604	1.786	10	0	biogenic	IDAEHN
OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O	ZINC000020465660	527600365	/nfs/dbraw/zinc/60/03/65/527600365.db2.gz	NQONZRBKVIGHBE-XMGTWHOFSA-N	0	3	432.952	1.136	10	0		IDAEHN
Cc1scc2nc(C(=O)N3CCN(C4CCN(C)CC4)CC3)nc(N3CCOCC3)c12	ZINC000065283327	556661976	/nfs/dbraw/zinc/66/19/76/556661976.db2.gz	APDMBHXOAGYONQ-UHFFFAOYSA-N	0	3	444.605	1.688	10	0		IDAEHN
CCN1CCN(CCCNC(=O)Cn2nc(C)n3c(cc4c3cccc4OC)c2=O)CC1	ZINC000020384554	563024606	/nfs/dbraw/zinc/02/46/06/563024606.db2.gz	YJFJXGSTIDWDCY-UHFFFAOYSA-N	0	3	440.548	1.110	10	0		IDAEHN
C[C@@H]1CCCCN1CCNC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1	ZINC000065226922	569118038	/nfs/dbraw/zinc/11/80/38/569118038.db2.gz	YQKMJCHOHVFLSH-LJQANCHMSA-N	0	3	429.613	1.435	10	0		IDAEHN
Cn1c2ncn(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)c2c(=O)n(C)c1=O	ZINC000033852267	563084874	/nfs/dbraw/zinc/08/48/74/563084874.db2.gz	RUELBIYEEYFIQA-UHFFFAOYSA-N	0	3	441.507	1.948	10	0	in-man	IDAEHN
COc1ccc2c(c1O)[C@@]13CCN[C@H](C1=C(OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)C3)[C@H]2O	ZINC000299817911	569409396	/nfs/dbraw/zinc/40/93/96/569409396.db2.gz	YVYLKUBETBPYFU-CEWZXMOFSA-N	0	3	433.457	1.215	10	0	biogenic	IDAEHN
COc1ccc2c(c1O)[C@@]13CCN[C@H](C1=C(OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)C3)[C@@H]2O	ZINC000299817912	569409405	/nfs/dbraw/zinc/40/94/05/569409405.db2.gz	YVYLKUBETBPYFU-MALQHLKGSA-N	0	3	433.457	1.215	10	0	biogenic	IDAEHN
O=C(c1ccc(Cl)cc1)N(CCN1CCCCC1)CCS(=O)(=O)N1CCNCC1	ZINC000046141074	556692505	/nfs/dbraw/zinc/69/25/05/556692505.db2.gz	XUAJZXRWYLBIOW-UHFFFAOYSA-N	0	3	443.013	1.503	10	0		IDAEHN
CCN1CCC[C@H]1CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1	ZINC000046140963	569586944	/nfs/dbraw/zinc/58/69/44/569586944.db2.gz	HESJUASGNLXTPR-IBGZPJMESA-N	0	3	443.013	1.502	10	0		IDAEHN
CNC(=O)C1C(C(=O)OC)=C(NN(C)c2ccc(Cl)cc2)C(=O)N1C1CCCCC1	ZINC000032106013	569257559	/nfs/dbraw/zinc/25/75/59/569257559.db2.gz	PJZBARFVBDPNOB-SFHVURJKSA-N	0	3	434.924	1.997	10	0		IDAEHN
Cc1cccc(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)n1	ZINC000014745313	556440765	/nfs/dbraw/zinc/44/07/65/556440765.db2.gz	QLIALZFDAHMKTN-UHFFFAOYSA-N	0	3	435.528	1.717	10	0		IDAEHN
Cc1cc(C)cc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)NCCN2CCCCC2)C[C@@H](O)[C@@H]3O)c1	ZINC000049590616	291326071	/nfs/dbraw/zinc/32/60/71/291326071.db2.gz	YPEIVWNKIPQUQW-HGJUEJDCSA-N	0	3	446.617	1.899	10	0	biogenic	IDAEHN
CCN1CCC[C@@H]1CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1	ZINC000046140962	569586922	/nfs/dbraw/zinc/58/69/22/569586922.db2.gz	HESJUASGNLXTPR-LJQANCHMSA-N	0	3	443.013	1.502	10	0		IDAEHN
CC(C)S(=O)(=O)NCc1nnc2n1CCN(C[C@H](C)Cc1ccc3c(c1)OCO3)CC2	ZINC000011813794	556357273	/nfs/dbraw/zinc/35/72/73/556357273.db2.gz	QKAXUNDMAVGLDC-MRXNPFEDSA-N	0	3	449.577	1.572	10	0		IDAEHN
CC[C@]12C=CCN3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32	ZINC000257538323	568936556	/nfs/dbraw/zinc/93/65/56/568936556.db2.gz	SASWULSUPROHRT-JQISIZPESA-N	0	3	426.513	1.633	10	0		IDAEHN
CCCN1CCN(CCCNC(=O)Cn2ncn3c(cc4cc(F)ccc43)c2=O)CC1	ZINC000020862935	519857513	/nfs/dbraw/zinc/85/75/13/519857513.db2.gz	XSTIRNHGALJOAW-UHFFFAOYSA-N	0	3	428.512	1.322	10	0		IDAEHN
COc1cc(CNCCSc2nnnn2C)ccc1Oc1nnnn1-c1ccccc1	ZINC000013729712	556294813	/nfs/dbraw/zinc/29/48/13/556294813.db2.gz	OUBREBCXOJXBCG-UHFFFAOYSA-N	0	3	439.505	1.869	10	0		IDAEHN
CC[C@]12C=CCN3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32	ZINC000257538325	568936533	/nfs/dbraw/zinc/93/65/33/568936533.db2.gz	SASWULSUPROHRT-SSVGBVEASA-N	0	3	426.513	1.633	10	0		IDAEHN
COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(C4CCCCC4)CC3)c(=O)c2cc1OC	ZINC000020117035	569335269	/nfs/dbraw/zinc/33/52/69/569335269.db2.gz	OXYGUCYPWZRKAE-UHFFFAOYSA-N	0	3	444.532	1.574	10	0		IDAEHN
COc1ccc2c(c1O)[C@@]13CCN[C@H](C1=C(OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3)[C@H]2O	ZINC000299817910	569409408	/nfs/dbraw/zinc/40/94/08/569409408.db2.gz	YVYLKUBETBPYFU-BXXFUXFMSA-N	0	3	433.457	1.215	10	0	biogenic	IDAEHN
COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)CN)C[C@H]1C(=O)N2	ZINC000004236054	291324607	/nfs/dbraw/zinc/32/46/07/291324607.db2.gz	ZIPKUYJRNUSMNJ-KRWDZBQOSA-N	0	3	428.876	1.579	10	0		IDAEHN
CC(C)S(=O)(=O)NCc1nnc2n1CCN(C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2	ZINC000011813795	556357169	/nfs/dbraw/zinc/35/71/69/556357169.db2.gz	QKAXUNDMAVGLDC-INIZCTEOSA-N	0	3	449.577	1.572	10	0		IDAEHN
CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1	ZINC000004633608	562943350	/nfs/dbraw/zinc/94/33/50/562943350.db2.gz	QZWUQVSQIFFFKY-LJQANCHMSA-N	0	3	446.529	1.652	10	0	in-man	IDAEHN