smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1cccc(O)c1)[C@@H](C(=O)N[O-])C1CC[NH2+]CC1	ZINC000013488784	562968422	/nfs/dbraw/zinc/96/84/22/562968422.db2.gz	NBMKDWPDVFVJGY-LUKWVAJMSA-N	0	3	453.539	1.447	1	30		JDEFHN
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCN(C)C)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO	ZINC000026180614	563023778	/nfs/dbraw/zinc/02/37/78/563023778.db2.gz	HEPINVNDBLHRTM-BDTNDASRSA-N	0	3	476.618	1.738	1	30		JDEFHN
CNC(=O)[C@@H](Cc1c(CC[NH+](C)C)[nH]c2ccccc21)NC(=O)/C(=C/C(C)C)CC(=O)N[O-]	ZINC000026728665	563034049	/nfs/dbraw/zinc/03/40/49/563034049.db2.gz	ZJYOUKFITJWMLH-CZIOWHBQSA-N	0	3	457.575	1.523	1	30		JDEFHN
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(Cl)cc2Cl)C1	ZINC000029125103	563094611	/nfs/dbraw/zinc/09/46/11/563094611.db2.gz	JQEQFAZVALFYEO-WFASDCNBSA-N	0	3	474.349	1.435	1	30		JDEFHN
N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2	ZINC000034846311	563116952	/nfs/dbraw/zinc/11/69/52/563116952.db2.gz	ILRMRAZASPTXGW-UHFFFAOYSA-N	0	3	462.510	1.264	1	30		JDEFHN
CN1CCN(C[C@@H](/C=C/c2ccccc2)N2CCN(c3ncc(C(=O)NO)cn3)CC2)CC1	ZINC000045348338	563191412	/nfs/dbraw/zinc/19/14/12/563191412.db2.gz	CNAGVKFKUSKACO-VQKOGROQSA-N	0	3	451.575	1.047	1	30		JDEFHN
C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O	ZINC000049878073	563204503	/nfs/dbraw/zinc/20/45/03/563204503.db2.gz	HYJMTIGQCJGKFQ-CGNAQTDSSA-N	0	3	485.618	1.279	1	30	in-vitro	JDEFHN
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC[NH+](C)C	ZINC000027086494	563039204	/nfs/dbraw/zinc/03/92/04/563039204.db2.gz	AYWCDXNYQYVQEJ-UTKZUKDTSA-N	0	3	459.591	1.821	1	30		JDEFHN
Cc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCNC(N)=N[N+](=O)[O-])CN2)cc1Cl	ZINC000029124966	563094523	/nfs/dbraw/zinc/09/45/23/563094523.db2.gz	FPKWDGYVSOPWDJ-HOCLYGCPSA-N	0	3	453.931	1.090	1	30		JDEFHN
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](C)C(=O)N(c1cccc2ccccc21)[C@@H](C)C(=O)NCC[NH3+]	ZINC000040875393	563152222	/nfs/dbraw/zinc/15/22/22/563152222.db2.gz	GEDIYQHPBXGYNH-CMKODMSKSA-N	0	3	499.612	1.699	1	30		JDEFHN
CNCOc1c2cc(cc1OCO)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC2	ZINC000085626619	291457094	/nfs/dbraw/zinc/45/70/94/291457094.db2.gz	YCYSJRGWWGFONF-HXUWFJFHSA-N	0	3	485.533	1.398	1	30	biogenic,in-vitro	JDEFHN
CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)N[O-])c2ccc(OCC[NH2+]C)cc2)cc1	ZINC000013537424	562972776	/nfs/dbraw/zinc/97/27/76/562972776.db2.gz	QCHHXEMLMRDLDA-OAQYLSRUSA-N	0	3	461.540	1.554	1	30		JDEFHN
CNC(=O)[C@H](Cc1c(CC[NH+](C)C)[nH]c2ccccc21)NC(=O)/C(=C/C(C)C)CC(=O)N[O-]	ZINC000026728670	563034149	/nfs/dbraw/zinc/03/41/49/563034149.db2.gz	ZJYOUKFITJWMLH-AUFJSOOLSA-N	0	3	457.575	1.523	1	30		JDEFHN
C=CCc1ccccc1OCC(=O)NCCNC[C@H](O)COc1ccccc1OCC(=O)NC	ZINC000027106052	563040338	/nfs/dbraw/zinc/04/03/38/563040338.db2.gz	PPYMLNKXCZKVCI-FQEVSTJZSA-N	0	3	471.554	1.064	1	30		JDEFHN
CN(C)CCNC(=S)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000028523143	563066731	/nfs/dbraw/zinc/06/67/31/563066731.db2.gz	LDLDLDFYHFEBNK-UHFFFAOYSA-N	0	3	471.630	1.072	1	30		JDEFHN
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cc(Cl)ccc2Cl)C1	ZINC000029125019	563094498	/nfs/dbraw/zinc/09/44/98/563094498.db2.gz	SQGHTEXFFDJSRG-WFASDCNBSA-N	0	3	474.349	1.435	1	30		JDEFHN
C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(CC)cn3c2c(c1)OS(=O)(=O)CC3	ZINC000043017833	563164695	/nfs/dbraw/zinc/16/46/95/563164695.db2.gz	PLZZTYZARDIULX-XZOQPEGZSA-N	0	3	495.601	1.851	1	30		JDEFHN
COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(C(=O)[C@@H](N)CS)CC1	ZINC000013472195	562965745	/nfs/dbraw/zinc/96/57/45/562965745.db2.gz	DRHSBBXCFYHMCC-ROUUACIJSA-N	0	3	453.630	1.672	1	30		JDEFHN
COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](CCCC[NH+](C)C)C(=O)N[O-])cc1	ZINC000013764166	562990484	/nfs/dbraw/zinc/99/04/84/562990484.db2.gz	ZCIXKXJJBYSJKM-HXUWFJFHSA-N	0	3	450.561	1.887	1	30		JDEFHN
COc1cccc(-n2c(=O)n(Cc3ccccc3C#N)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F	ZINC000013981137	563005220	/nfs/dbraw/zinc/00/52/20/563005220.db2.gz	BZOJHIQSCLXVAL-FQEVSTJZSA-N	0	3	487.491	1.929	1	30		JDEFHN
Cc1c[nH]c2ncnc(N3CCN(C(=NC#N)Nc4cccc(C(=O)NCCN(C)C)c4)[C@@H](C)C3)c12	ZINC000045284623	563183716	/nfs/dbraw/zinc/18/37/16/563183716.db2.gz	LSXPHTSMOQWNKP-SFHVURJKSA-N	0	3	488.600	1.827	1	30		JDEFHN
CN1CCN(C[C@H](/C=C/c2ccccc2)N2CCN(c3ncc(C(=O)NO)cn3)CC2)CC1	ZINC000045348341	563191516	/nfs/dbraw/zinc/19/15/16/563191516.db2.gz	CNAGVKFKUSKACO-DORXLWPQSA-N	0	3	451.575	1.047	1	30		JDEFHN
CC(C)C[C@H](NC(=O)CN1CCN(c2ccncc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1	ZINC000014972176	563009887	/nfs/dbraw/zinc/00/98/87/563009887.db2.gz	UZCUBOSCRIAKSH-NOZRDPDXSA-N	0	3	492.624	1.960	1	30		JDEFHN
CSCC[C@@H](NC(=O)[C@H]1Cc2ccccc2CN1C[C@H](NC[C@H]([NH3+])CS)C(C)C)C(=O)[O-]	ZINC000026401957	563027580	/nfs/dbraw/zinc/02/75/80/563027580.db2.gz	BGKFZODPGHMODV-JSXRDJHFSA-N	0	3	482.716	1.607	1	30		JDEFHN
C=CCc1ccccc1OCC(=O)NCCNC[C@@H](O)COc1ccccc1OCC(=O)NC	ZINC000027106054	563040371	/nfs/dbraw/zinc/04/03/71/563040371.db2.gz	PPYMLNKXCZKVCI-HXUWFJFHSA-N	0	3	471.554	1.064	1	30		JDEFHN
CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])NC[C@H]([NH3+])CS	ZINC000027845792	563051778	/nfs/dbraw/zinc/05/17/78/563051778.db2.gz	HTQHKXXZLMCPEX-SDZDHKAXSA-N	0	3	484.732	1.771	1	30		JDEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccn1	ZINC000029127225	563095494	/nfs/dbraw/zinc/09/54/94/563095494.db2.gz	UPJVOWNSAUCCBH-RBUKOAKNSA-N	0	3	464.530	1.713	1	30		JDEFHN
COc1ccc2c(c1)[nH]c(CC(=O)NCCNC[C@@H](O)COc1ccccc1C#N)cc2=O	ZINC000029214595	563098693	/nfs/dbraw/zinc/09/86/93/563098693.db2.gz	ZHLWZWGLHPVCRJ-GOSISDBHSA-N	0	3	450.495	1.097	1	30		JDEFHN
COc1ccc2c(c1)[nH]c(CC(=O)NCCNC[C@H](O)COc1ccccc1C#N)cc2=O	ZINC000029214601	563098704	/nfs/dbraw/zinc/09/87/04/563098704.db2.gz	ZHLWZWGLHPVCRJ-SFHVURJKSA-N	0	3	450.495	1.097	1	30		JDEFHN
CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])NC[C@@H]([NH3+])CS	ZINC000038372510	563134017	/nfs/dbraw/zinc/13/40/17/563134017.db2.gz	HTQHKXXZLMCPEX-BVJIBDCISA-N	0	3	484.732	1.771	1	30		JDEFHN
CC[C@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])NC[C@@H]([NH3+])CS	ZINC000038372511	563134031	/nfs/dbraw/zinc/13/40/31/563134031.db2.gz	HTQHKXXZLMCPEX-DARKYYSBSA-N	0	3	484.732	1.771	1	30		JDEFHN
O=C(CCCCCNC(=O)NC(=O)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1)NO	ZINC000049089616	563202012	/nfs/dbraw/zinc/20/20/12/563202012.db2.gz	KOZUJMASVPMOKH-UHFFFAOYSA-N	0	3	450.496	1.608	1	30		JDEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccn1	ZINC000003966737	562931189	/nfs/dbraw/zinc/93/11/89/562931189.db2.gz	UPJVOWNSAUCCBH-RTBURBONSA-N	0	3	464.530	1.713	1	30		JDEFHN
CCNCC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O	ZINC000014975108	563010305	/nfs/dbraw/zinc/01/03/05/563010305.db2.gz	NCHYTWNAUIQXAH-ZYPCNODZSA-N	0	3	475.538	1.862	1	30		JDEFHN
CC[C@@H](C)[C@@H](CN(C)[C@H](C(=O)N[C@@H](CCSC)C(=O)[O-])[C@@H](C)CC)NC[C@@H]([NH3+])CS	ZINC000022939027	563019389	/nfs/dbraw/zinc/01/93/89/563019389.db2.gz	WOMLPRIYJFYGGD-QWFUGVESSA-N	0	3	464.742	1.917	1	30		JDEFHN
C#CCn1cc(C(=O)NCCCOC(=O)[C@@H](O)[C@@H](N)c2ccccc2)c(=O)c2ccc(Cl)nc21	ZINC000028962699	563089137	/nfs/dbraw/zinc/08/91/37/563089137.db2.gz	PSVIIYBEDLQEHQ-FPOVZHCZSA-N	0	3	482.924	1.407	1	30		JDEFHN
N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1	ZINC000034845666	563116847	/nfs/dbraw/zinc/11/68/47/563116847.db2.gz	ZACXSFNHRGSGEK-UHFFFAOYSA-N	0	3	458.522	1.853	1	30		JDEFHN
C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21C=C[C@](OC)([C@@H]3O5)[C@@H](NC(=O)/C=C/C(=O)OC)C1	ZINC000038151874	563132377	/nfs/dbraw/zinc/13/23/77/563132377.db2.gz	KUKPWDFVINYJHN-GLJOZLSGSA-N	0	3	478.545	1.767	1	30		JDEFHN
CSCC[C@H](NC(=O)[C@@H](NC[C@@H]([NH2+]C[C@@H](N)CS)C(C)C)c1ccccc1)C(=O)[O-]	ZINC000045290131	563184820	/nfs/dbraw/zinc/18/48/20/563184820.db2.gz	YWZVHSUFJPTRIR-HCXYKTFWSA-N	0	3	456.678	1.511	1	30		JDEFHN
CS(=O)(=O)c1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Br)c1	ZINC000014947596	563006854	/nfs/dbraw/zinc/00/68/54/563006854.db2.gz	WGJFTYPGQUZPEL-WWGRRREGSA-N	0	3	456.362	1.867	1	30		JDEFHN
COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(C(=O)[C@H](N)CS)CC1	ZINC000027621911	563047233	/nfs/dbraw/zinc/04/72/33/563047233.db2.gz	DRHSBBXCFYHMCC-MSOLQXFVSA-N	0	3	453.630	1.672	1	30		JDEFHN
CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCCCC[NH3+])cc2)[C@H]1C(=O)N[O-]	ZINC000028571253	563070979	/nfs/dbraw/zinc/07/09/79/563070979.db2.gz	LHUIUEQQDGBKCU-SFHVURJKSA-N	0	3	455.602	1.588	1	30		JDEFHN
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1	ZINC000029124970	563094486	/nfs/dbraw/zinc/09/44/86/563094486.db2.gz	QHQPCUFRYGRRMC-GJZGRUSLSA-N	0	3	474.349	1.435	1	30		JDEFHN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)CCC[NH+](C)C)CC2)cc1	ZINC000034801895	563115870	/nfs/dbraw/zinc/11/58/70/563115870.db2.gz	KSOLTKWEALJMDR-UHFFFAOYSA-N	0	3	479.599	1.318	1	30		JDEFHN
CC[C@@H](C)[C@@H](CN[C@H](C(=O)N[C@@H](CCSC)C(=O)[O-])[C@@H](C)CC)NC[C@@H]([NH3+])CS	ZINC000036330320	563125916	/nfs/dbraw/zinc/12/59/16/563125916.db2.gz	ZOJLZORWIBDCLD-HTPGKPQGSA-N	0	3	450.715	1.575	1	30		JDEFHN
COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCN(CC(=N)NO)CC3)c(F)c2)C(=O)O1	ZINC000040763408	563148078	/nfs/dbraw/zinc/14/80/78/563148078.db2.gz	QPHKCMJYOLLLDZ-LBPRGKRZSA-N	0	3	458.491	1.300	1	30		JDEFHN
COC1=C/C(=N/c2c(C)c(O)c3c(c2[O-])[C@H](COC(N)=O)[C@@]2(OC)[C@@H]4N[C@@H]4CN32)C=CC1=[NH2+]	ZINC000040810493	563148704	/nfs/dbraw/zinc/14/87/04/563148704.db2.gz	HBSDMBICSFLHFZ-YEQGSZLVSA-N	0	3	455.471	1.294	1	30		JDEFHN
CC[NH+](CC)CCNc1ccc(C(=O)NC(=O)NCCCCCC(=O)N[O-])cc1[N+](=O)[O-]	ZINC000049046182	563199455	/nfs/dbraw/zinc/19/94/55/563199455.db2.gz	BHGNECNZUHZLIY-UHFFFAOYSA-N	0	3	452.512	1.854	1	30		JDEFHN
COC1=C/C(=N/c2c(C)c(O)c3c(c2[O-])[C@H](COC(N)=O)[C@]2(OC)[C@@H]4N[C@@H]4CN32)C=CC1=[NH2+]	ZINC000058500345	563206710	/nfs/dbraw/zinc/20/67/10/563206710.db2.gz	HBSDMBICSFLHFZ-ZACMPTMKSA-N	0	3	455.471	1.294	1	30		JDEFHN
CN1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1	ZINC000013488785	562968426	/nfs/dbraw/zinc/96/84/26/562968426.db2.gz	WTLCAILOHVCKNV-LWSSLDFYSA-N	0	3	467.566	1.789	1	30		JDEFHN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(=O)NCCN(C)C)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000013756845	562988696	/nfs/dbraw/zinc/98/86/96/562988696.db2.gz	GCRDVRAWSOROCY-OCJTYSPUSA-N	0	3	482.618	1.245	1	30		JDEFHN
CN(C)CCNC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(NC(=N)N)c3c2)CCCC1	ZINC000014960851	563008337	/nfs/dbraw/zinc/00/83/37/563008337.db2.gz	LDQBNBQEPZPATR-UHFFFAOYSA-N	0	3	482.010	1.062	1	30		JDEFHN
CN1CCN(/C=N/c2ccc3nc(N4CCN(C)CC4)c(N4CCN(C)CC4)nc3c2)CC1	ZINC000026162772	563022931	/nfs/dbraw/zinc/02/29/31/563022931.db2.gz	CEPJGEIDXFMUTK-NCELDCMTSA-N	0	3	451.623	1.041	1	30		JDEFHN
CC[C@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])NC[C@H]([NH3+])CS	ZINC000027845801	563051782	/nfs/dbraw/zinc/05/17/82/563051782.db2.gz	HTQHKXXZLMCPEX-RKFFNLMFSA-N	0	3	484.732	1.771	1	30		JDEFHN
CN(C)CCNC(=S)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	ZINC000028525457	563067535	/nfs/dbraw/zinc/06/75/35/563067535.db2.gz	MGHFWYNPSZHBGJ-UHFFFAOYSA-N	0	3	485.657	1.114	1	30		JDEFHN