smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)CCC(N)=O	ZINC000043307739	563120011	/nfs/dbraw/zinc/12/00/11/563120011.db2.gz	FOZJFUNCOLOFHZ-SFTDATJTSA-N	0	3	438.657	3.388	1	30		IGEFHN
CC(C)(C)c1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1Br	ZINC000066111792	563158898	/nfs/dbraw/zinc/15/88/98/563158898.db2.gz	ROWSWSYVRWESPI-MRXNPFEDSA-N	0	3	444.377	3.151	1	30		IGEFHN
COc1ccc(-c2ccc(-c3cccc(Br)c3)n2CC(=O)[N-]C(N)=[NH2+])cc1	ZINC000029039992	563071996	/nfs/dbraw/zinc/07/19/96/563071996.db2.gz	WOUQBLXNIMKSLI-UHFFFAOYSA-N	0	3	427.302	3.393	1	30		IGEFHN
COc1ccc(-c2ccc(-c3cccc(Br)c3)n2CC(=O)NC(=N)N)cc1	ZINC000029039992	563071998	/nfs/dbraw/zinc/07/19/98/563071998.db2.gz	WOUQBLXNIMKSLI-UHFFFAOYSA-N	0	3	427.302	3.393	1	30		IGEFHN
C[C@@H](O)CNC(=N)NC(O)=Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2	ZINC000029129978	563075469	/nfs/dbraw/zinc/07/54/69/563075469.db2.gz	JGJCMKRVGNTUNF-ZFGQVMFLSA-N	0	3	434.584	3.435	1	30		IGEFHN
CCCCCCCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	ZINC000036187751	563091806	/nfs/dbraw/zinc/09/18/06/563091806.db2.gz	BCRHIOMGOHZPSX-SFHVURJKSA-N	0	3	439.622	3.287	1	30		IGEFHN
N#Cc1ccccc1Cn1c(=O)c(/C=C/c2ccc(F)cc2)cnc1N1CCC[C@@H](N)C1	ZINC000066104251	563158661	/nfs/dbraw/zinc/15/86/61/563158661.db2.gz	SRLQWYXDJRNYIS-BWAMLYQTSA-N	0	3	429.499	3.400	1	30		IGEFHN
CC(=O)N[C@@H]1CC2(CCN(Cc3ccccc3)CC2)Oc2ccc(/C=C/C(=O)NO)cc21	ZINC000073224988	563171169	/nfs/dbraw/zinc/17/11/69/563171169.db2.gz	KYECKFVRTCOVDO-DQACCSDVSA-N	0	3	435.524	3.200	1	30		IGEFHN
CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCCC4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O	ZINC000095589260	563189582	/nfs/dbraw/zinc/18/95/82/563189582.db2.gz	WHJWIMGVRAXDAG-VKXTXZSLSA-N	0	3	435.520	3.299	1	30		IGEFHN
N#Cc1ccccc1Cn1c(=O)c2c(C(F)(F)F)csc2nc1N1CCC[C@@H](N)C1	ZINC000066148980	563159633	/nfs/dbraw/zinc/15/96/33/563159633.db2.gz	DULMDLBMVWELFG-CQSZACIVSA-N	0	3	433.459	3.324	1	30		IGEFHN
CC[NH2+]Cc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)cc(OCO)c1[O-]	ZINC000085597117	291355198	/nfs/dbraw/zinc/35/51/98/291355198.db2.gz	NQAYEMIQTZMDKD-FNORWQNLSA-N	0	3	429.513	3.235	1	30	biogenic,in-vitro	IGEFHN
CCSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1	ZINC000003934642	562939430	/nfs/dbraw/zinc/93/94/30/562939430.db2.gz	WMUCUAKPEIPDIK-FQEVSTJZSA-N	0	3	446.580	3.314	1	30		IGEFHN
CCOC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OS(=O)(=O)c1cccc3c1cccc3N(C)C)N2C	ZINC000026837813	563037430	/nfs/dbraw/zinc/03/74/30/563037430.db2.gz	NPCOJAZHFIITJO-BTIFBSDPSA-N	0	3	446.569	3.026	1	30		IGEFHN
CC(=O)N[C@H]1CC2(CCN(Cc3ccccc3)CC2)Oc2ccc(/C=C/C(=O)NO)cc21	ZINC000073224989	563171125	/nfs/dbraw/zinc/17/11/25/563171125.db2.gz	KYECKFVRTCOVDO-RCHCNPRSSA-N	0	3	435.524	3.200	1	30		IGEFHN
Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000013587728	562995819	/nfs/dbraw/zinc/99/58/19/562995819.db2.gz	XXYKPFAJBJFQQP-VXKWHMMOSA-N	0	3	448.523	3.134	1	30		IGEFHN
N#C[C@@H](c1cccnc1)N1CCN(C(=O)CNCC(c2ccccc2)c2ccccc2)CC1	ZINC000013729257	563001643	/nfs/dbraw/zinc/00/16/43/563001643.db2.gz	CYNJJRMWTSDYEW-SANMLTNESA-N	0	3	439.563	3.212	1	30		IGEFHN
Cc1ccc2oc(=O)c(C[C@@H](CCc3ccc(OCCN(C)C)cc3)C(=O)NO)cc2c1	ZINC000034851708	563088225	/nfs/dbraw/zinc/08/82/25/563088225.db2.gz	WRLLSTLVYRVAEC-LJQANCHMSA-N	0	3	438.524	3.339	1	30		IGEFHN
N#C[C@@H](c1cccnc1)N1CCN(C(=O)CN[C@H](Cc2ccccc2)c2ccccc2)CC1	ZINC000013729282	563001587	/nfs/dbraw/zinc/00/15/87/563001587.db2.gz	BGSCELVHAPWUET-FTJBHMTQSA-N	0	3	439.563	3.364	1	30		IGEFHN
N#Cc1ccccc1Cn1c(=O)c2cc(Br)ccc2nc1N1CCC[C@@H](N)C1	ZINC000014961075	563016068	/nfs/dbraw/zinc/01/60/68/563016068.db2.gz	SNDYOAGMAZLRJN-QGZVFWFLSA-N	0	3	438.329	3.006	1	30		IGEFHN
C[C@H](O)CNC(=N)NC(O)=Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2	ZINC000029129974	563075528	/nfs/dbraw/zinc/07/55/28/563075528.db2.gz	JGJCMKRVGNTUNF-BALBBAFXSA-N	0	3	434.584	3.435	1	30		IGEFHN
CC(=O)Nc1ccc2ccn(-c3cc(NCCN4CCCC4)n4ncc(C#N)c4n3)c2c1	ZINC000084711038	563177408	/nfs/dbraw/zinc/17/74/08/563177408.db2.gz	VROBSOYWNQARKV-UHFFFAOYSA-N	0	3	428.500	3.011	1	30		IGEFHN
CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(=O)(=O)CCN)cc2)cc1	ZINC000028469769	563055468	/nfs/dbraw/zinc/05/54/68/563055468.db2.gz	BIHZJDNFKFQMIZ-UHFFFAOYSA-N	0	3	434.631	3.260	1	30		IGEFHN
C=CC[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F	ZINC000028967826	563071048	/nfs/dbraw/zinc/07/10/48/563071048.db2.gz	XITFBGRIQVATMB-ABAIWWIYSA-N	0	3	447.383	3.134	1	30		IGEFHN
N#C[C@H](c1cccnc1)N1CCN(C(=O)CNCC(c2ccccc2)c2ccccc2)CC1	ZINC000013729260	563001625	/nfs/dbraw/zinc/00/16/25/563001625.db2.gz	CYNJJRMWTSDYEW-AREMUKBSSA-N	0	3	439.563	3.212	1	30		IGEFHN
O=C1C(=Cc2cccc(F)c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	ZINC000040709779	563106042	/nfs/dbraw/zinc/10/60/42/563106042.db2.gz	JTLUOQLFUGTSII-IBTVHQIVSA-N	0	3	447.506	3.358	1	30		IGEFHN
CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ccnc(C#N)n3)n[nH]c2C1(C)C)c1ccccc1	ZINC000043134435	563119086	/nfs/dbraw/zinc/11/90/86/563119086.db2.gz	UQHBHFFBUUMTEZ-QGZVFWFLSA-N	0	3	446.515	3.305	1	30		IGEFHN
CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC	ZINC000095552456	563180890	/nfs/dbraw/zinc/18/08/90/563180890.db2.gz	FCGZSNKVXACTQQ-FHWMYVSESA-N	0	3	431.658	3.288	1	30		IGEFHN
N#Cc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1	ZINC000022939216	563026731	/nfs/dbraw/zinc/02/67/31/563026731.db2.gz	ZBWYYTCTRHNNTG-UHFFFAOYSA-N	0	3	425.540	3.371	1	30		IGEFHN
Cc1ccc2oc(=O)c(C[C@H](CCc3ccc(OCCN(C)C)cc3)C(=O)NO)cc2c1	ZINC000034851710	563088283	/nfs/dbraw/zinc/08/82/83/563088283.db2.gz	WRLLSTLVYRVAEC-IBGZPJMESA-N	0	3	438.524	3.339	1	30		IGEFHN
C=CCc1ccccc1OC[C@H](O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1	ZINC000049035653	563136287	/nfs/dbraw/zinc/13/62/87/563136287.db2.gz	ZRTLUFPYPDJNIH-OAQYLSRUSA-N	0	3	434.536	3.163	1	30		IGEFHN
O=C1C(=Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	ZINC000036269741	563092398	/nfs/dbraw/zinc/09/23/98/563092398.db2.gz	WXOUFNFMPVMGFZ-NMMXZYNTSA-N	0	3	429.516	3.219	3	30		IGEFHN
CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)CCC(N)=O	ZINC000043307737	563120016	/nfs/dbraw/zinc/12/00/16/563120016.db2.gz	FOZJFUNCOLOFHZ-RTWAWAEBSA-N	0	3	438.657	3.388	1	30		IGEFHN
CC#CCn1c(=O)c2c(ccn2Cc2ccc3cc(C)ccc3n2)nc1N1CCC[C@@H](N)C1	ZINC000095602527	563193235	/nfs/dbraw/zinc/19/32/35/563193235.db2.gz	GGVDIRDBRTZHPW-HXUWFJFHSA-N	0	3	440.551	3.054	1	30		IGEFHN
N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN23)cc1F	ZINC000096940486	563200316	/nfs/dbraw/zinc/20/03/16/563200316.db2.gz	UITNKVFJZVLEBB-TUFLPTIASA-N	0	3	425.410	3.296	1	30		IGEFHN
CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	ZINC000014254359	563014466	/nfs/dbraw/zinc/01/44/66/563014466.db2.gz	BCRHIOMGOHZPSX-GOSISDBHSA-N	0	3	439.622	3.287	1	30		IGEFHN
O=C1C(=Cc2ccccc2F)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	ZINC000040802653	563106877	/nfs/dbraw/zinc/10/68/77/563106877.db2.gz	WVHLCFNQDOEASH-XSFLKHCWSA-N	0	3	447.506	3.358	1	30		IGEFHN
C#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc32)c1	ZINC000014945051	563015209	/nfs/dbraw/zinc/01/52/09/563015209.db2.gz	WLLKPDBSPXZCTG-UHFFFAOYSA-N	0	3	438.553	3.148	1	30		IGEFHN
CN(C)CCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl	ZINC000014956153	563015856	/nfs/dbraw/zinc/01/58/56/563015856.db2.gz	WFWBOWZJVCQQNW-UHFFFAOYSA-N	0	3	429.912	3.186	1	30		IGEFHN
N#Cc1c2ncnc(N3CCN(CCc4c[nH]c5ccccc45)CC3)c2n2c1CCCC2	ZINC000013559621	562994024	/nfs/dbraw/zinc/99/40/24/562994024.db2.gz	FMKRSOMSQRDCJI-UHFFFAOYSA-N	0	3	425.540	3.485	1	30		IGEFHN
CN(C)CCCN1c2cc(F)ccc2N2CCC(=O)C(C(=O)Nc3ccccc3F)=C12	ZINC000013817127	563009474	/nfs/dbraw/zinc/00/94/74/563009474.db2.gz	PLGJGNUGXKKSIG-UHFFFAOYSA-N	0	3	426.467	3.366	1	30		IGEFHN
O=C1C(=Cc2ccc(F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	ZINC000027413606	563041973	/nfs/dbraw/zinc/04/19/73/563041973.db2.gz	AWAQOPSDMCQZAA-XSFLKHCWSA-N	0	3	447.506	3.358	1	30		IGEFHN
N#C[C@H](c1cccnc1)N1CCN(C(=O)CN[C@@H](Cc2ccccc2)c2ccccc2)CC1	ZINC000013729285	563001564	/nfs/dbraw/zinc/00/15/64/563001564.db2.gz	BGSCELVHAPWUET-IZZNHLLZSA-N	0	3	439.563	3.364	1	30		IGEFHN
N[C@@H](CC(=O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1)Cc1cc(F)ccc1F	ZINC000014948951	563015580	/nfs/dbraw/zinc/01/55/80/563015580.db2.gz	VLKUCSKVQBSYBF-LLVKDONJSA-N	0	3	438.347	3.187	1	30		IGEFHN
COc1ccccc1-c1ccc(-c2cccc(Br)c2)n1CC(=O)[N-]C(N)=[NH2+]	ZINC000029039666	563071867	/nfs/dbraw/zinc/07/18/67/563071867.db2.gz	NVSYAGREWIRKHI-UHFFFAOYSA-N	0	3	427.302	3.393	1	30		IGEFHN
COc1ccccc1-c1ccc(-c2cccc(Br)c2)n1CC(=O)NC(=N)N	ZINC000029039666	563071869	/nfs/dbraw/zinc/07/18/69/563071869.db2.gz	NVSYAGREWIRKHI-UHFFFAOYSA-N	0	3	427.302	3.393	1	30		IGEFHN
CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N	ZINC000040900687	563110939	/nfs/dbraw/zinc/11/09/39/563110939.db2.gz	HAJMAVJUBNXKDC-DAYGRLMNSA-N	0	3	437.371	3.238	1	30		IGEFHN
C=CCc1ccccc1OC[C@@H](O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1	ZINC000049035655	563136282	/nfs/dbraw/zinc/13/62/82/563136282.db2.gz	ZRTLUFPYPDJNIH-NRFANRHFSA-N	0	3	434.536	3.163	1	30		IGEFHN
O=C1C(=Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	ZINC000008036017	562949083	/nfs/dbraw/zinc/94/90/83/562949083.db2.gz	WXOUFNFMPVMGFZ-DWGGKOJLSA-N	0	3	429.516	3.219	1	30		IGEFHN
O=C1C(=Cc2ccc(F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	ZINC000013652307	562999348	/nfs/dbraw/zinc/99/93/48/562999348.db2.gz	AWAQOPSDMCQZAA-PMDSDZCYSA-N	0	3	447.506	3.358	1	30		IGEFHN
COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(OCCN(C)C)cc2)c1	ZINC000014946189	563015359	/nfs/dbraw/zinc/01/53/59/563015359.db2.gz	MKHJVBRHUVFONY-VULFUBBASA-N	0	3	431.500	3.211	1	30		IGEFHN
CC1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc(Cl)cc2)C1=O	ZINC000028651659	563061118	/nfs/dbraw/zinc/06/11/18/563061118.db2.gz	CKCGQWDWIBMMAK-IHKIULADSA-N	0	3	429.845	3.429	1	30		IGEFHN
CC1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc(Cl)cc2)C1=O	ZINC000028651663	563061174	/nfs/dbraw/zinc/06/11/74/563061174.db2.gz	CKCGQWDWIBMMAK-GYUUNECJSA-N	0	3	429.845	3.429	1	30		IGEFHN
CO[C@H](C[C@H](CCN1CCN(CCc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1	ZINC000064526859	563154424	/nfs/dbraw/zinc/15/44/24/563154424.db2.gz	JIBIPYGNBCVWPR-LADGPHEKSA-N	0	3	443.563	3.275	1	30		IGEFHN
CO[C@H](C[C@H](CCN1CCN(Cc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1	ZINC000064513816	563154202	/nfs/dbraw/zinc/15/42/02/563154202.db2.gz	BUAQHXYXWQNBFC-JTHBVZDNSA-N	0	3	429.536	3.233	1	30		IGEFHN
CCCCCCCCCN[C@@H]1[C@@H](OCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095554985	563181213	/nfs/dbraw/zinc/18/12/13/563181213.db2.gz	FCGZSNKVXACTQQ-FSDTYVLISA-N	0	3	431.658	3.288	1	30		IGEFHN
N#Cc1cccc(C(=O)NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1	ZINC000095564132	563183091	/nfs/dbraw/zinc/18/30/91/563183091.db2.gz	PXQMPHKMJWQPRD-QGZVFWFLSA-N	0	3	448.350	3.499	1	30		IGEFHN
N#C[C@@H](c1cccnc1)N1CCN(C(=O)CN[C@@H](Cc2ccccc2)c2ccccc2)CC1	ZINC000013729279	563001572	/nfs/dbraw/zinc/00/15/72/563001572.db2.gz	BGSCELVHAPWUET-UIOOFZCWSA-N	0	3	439.563	3.364	1	30		IGEFHN
N#C[C@H](c1cccnc1)N1CCN(C(=O)CN[C@H](Cc2ccccc2)c2ccccc2)CC1	ZINC000013729288	563001576	/nfs/dbraw/zinc/00/15/76/563001576.db2.gz	BGSCELVHAPWUET-CLJLJLNGSA-N	0	3	439.563	3.364	1	30		IGEFHN
O=C1C(=Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	ZINC000028755894	563063369	/nfs/dbraw/zinc/06/33/69/563063369.db2.gz	WXOUFNFMPVMGFZ-XEGDMQTMSA-N	0	3	429.516	3.219	1	30	in-vivo	IGEFHN
C=CC[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F	ZINC000028967833	563071116	/nfs/dbraw/zinc/07/11/16/563071116.db2.gz	XITFBGRIQVATMB-IAQYHMDHSA-N	0	3	447.383	3.134	1	30		IGEFHN