smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c[nH+]cc1CN1CCO[C@@]2(CCCN(c3cccc(C#N)n3)C2)C1	ZINC000096226431	132222793	/nfs/dbraw/zinc/22/27/93/132222793.db2.gz	TZKXVDUFZJFXHM-IBGZPJMESA-N	1	2	352.442	1.558	40	30		FDEBLO
CN(C)c1ccc(/C=[NH+]\NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1	ZINC000035185409	519601611	/nfs/dbraw/zinc/60/16/11/519601611.db2.gz	LTGDEFQSTGAFBJ-ODLFYWEKSA-N	1	2	366.450	1.907	40	30		FDEBLO
CCCCOc1ccc(/C=N/NC(=S)NCC[NH+]2CCOCC2)cc1	ZINC000020786276	520855465	/nfs/dbraw/zinc/85/54/65/520855465.db2.gz	LADQRDWPBPEEMI-HMMYKYKNSA-N	1	2	364.515	1.996	40	30		FDEBLO
N#CC(C#N)[C@@H](c1cccnc1)[C@@H](C(N)=O)[n+]1ccc(-c2ccncc2)cc1	ZINC000100670522	525215115	/nfs/dbraw/zinc/21/51/15/525215115.db2.gz	MKMNQDXWOMZZES-UXHICEINSA-N	1	2	368.400	1.863	40	30		FDEBLO
N#Cc1cccc(C(=O)N2Cc3c[nH+]cn3[C@H](C(=O)N3CCCCO3)C2)c1	ZINC000585095941	551568795	/nfs/dbraw/zinc/56/87/95/551568795.db2.gz	FNXVUJJZEBALFJ-KRWDZBQOSA-N	1	2	365.393	1.506	40	30		FDEBLO
Cn1cc[nH+]c1CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585293759	551580373	/nfs/dbraw/zinc/58/03/73/551580373.db2.gz	LWCVNBWDTJMJOI-KRWDZBQOSA-N	1	2	360.425	2.557	40	30		FDEBLO
O=C(N[C@@H](Cc1ccccc1)C[NH+]1CCOCC1)N1CC[C@@](F)(CO)C1	ZINC000328726778	774309879	/nfs/dbraw/zinc/30/98/79/774309879.db2.gz	ZTVZJYWTAVORRV-HKUYNNGSSA-N	1	2	365.449	1.250	40	30		FDEBLO
CC(/C=C\c1ccc([N+](=O)[O-])o1)=N/N1C[C@H](C[NH+]2CCOCC2)OC1=O	ZINC000104331401	525405424	/nfs/dbraw/zinc/40/54/24/525405424.db2.gz	CMVOURRLBQVUFZ-XBPRTDSASA-N	1	2	364.358	1.730	40	30		FDEBLO
Cc1nc([C@@H]2CN(C(=O)N[C@H]3CCN(c4cccc[nH+]4)C3)CCO2)no1	ZINC000329351064	570612341	/nfs/dbraw/zinc/61/23/41/570612341.db2.gz	TZXPDNXZKLJMES-KBPBESRZSA-N	1	2	358.402	1.339	40	30		FDEBLO
C#CCCN1CC[NH+](Cc2cn(CC(N)=O)c3ccc(OC)cc23)CC1	ZINC000022026403	263385145	/nfs/dbraw/zinc/38/51/45/263385145.db2.gz	FRAMHEXYNBQKJR-UHFFFAOYSA-N	1	2	354.454	1.276	40	30		FDEBLO
NC(=[NH2+])NS(=O)(=O)c1ccc(NC=CC(=O)c2cccs2)cc1	ZINC000100562516	525215287	/nfs/dbraw/zinc/21/52/87/525215287.db2.gz	HAAFTOGAGIKAOF-FPLPWBNLSA-N	1	2	350.425	1.728	40	30		FDEBLO
COCCCNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000013556532	522996250	/nfs/dbraw/zinc/99/62/50/522996250.db2.gz	ZQCBHZYMPFGAAN-UHFFFAOYSA-N	1	2	351.472	1.855	40	30		FDEBLO
N#CC1C(=O)NC(N2CCN(c3ncccn3)CC2)=[NH+]C12CCCCCC2	ZINC000010385658	518535042	/nfs/dbraw/zinc/53/50/42/518535042.db2.gz	GJKZAKRRHBKYTE-OAHLLOKOSA-N	1	2	367.457	1.317	40	30		FDEBLO
CCOC(=O)N1CCN(C2=[NH+]C3(CCC(C)CC3)C(C#N)C(=O)N2)CC1	ZINC000020636677	518855551	/nfs/dbraw/zinc/85/55/51/518855551.db2.gz	RUHYXLYYODEBAA-TXKKKEFDSA-N	1	2	361.446	1.335	40	30		FDEBLO
N#CC1(C(=O)N2CCc3[nH+]cc(CN4CCOCC4)n3CC2)CCCC1	ZINC000585110602	551573756	/nfs/dbraw/zinc/57/37/56/551573756.db2.gz	FVKZJUMOJMAFEK-UHFFFAOYSA-N	1	2	357.458	1.184	40	30		FDEBLO
N#CC(C#N)[C@@H](c1cccnc1)[C@H](C(N)=O)[n+]1ccc(-c2ccncc2)cc1	ZINC000100670527	222249060	/nfs/dbraw/zinc/24/90/60/222249060.db2.gz	MKMNQDXWOMZZES-WOJBJXKFSA-N	1	2	368.400	1.863	40	30		FDEBLO
Cc1nc(NC(=[NH2+])N2CCC(Cc3ccccc3)CC2)[nH]c(=O)c1CCO	ZINC000019819792	526628262	/nfs/dbraw/zinc/62/82/62/526628262.db2.gz	RBKIYJNDKUXPME-UHFFFAOYSA-N	1	2	369.469	1.514	40	30		FDEBLO
C=CCn1c(=O)c2c(nc3n2CCN3c2ccc([NH+](C)C)cc2)n(C)c1=O	ZINC000010109142	210137340	/nfs/dbraw/zinc/13/73/40/210137340.db2.gz	YEUBISDTPURWPI-UHFFFAOYSA-N	1	2	366.425	1.300	40	30		FDEBLO
N#CC1C(=O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+]C12CCCC2	ZINC000014608384	518695275	/nfs/dbraw/zinc/69/52/75/518695275.db2.gz	NSUGTVLTSFOFFZ-MRXNPFEDSA-N	1	2	355.417	1.886	40	30		FDEBLO
C=C(C)CN1CC[NH+](Cc2ccc(OCC(=O)N3CCOCC3)cc2)CC1	ZINC000022916136	210159591	/nfs/dbraw/zinc/15/95/91/210159591.db2.gz	VNSWQLUKKHEDEI-UHFFFAOYSA-N	1	2	373.497	1.618	40	30		FDEBLO
Cn1cc(C[N@@H+]2CCO[C@@]3(CCCN(c4cccc(C#N)n4)C3)C2)cn1	ZINC000096226429	132222852	/nfs/dbraw/zinc/22/28/52/132222852.db2.gz	WVBPOGMEJQQBMO-IBGZPJMESA-N	1	2	352.442	1.558	40	30		FDEBLO
Cn1cc(C[N@H+]2CCO[C@@]3(CCCN(c4cccc(C#N)n4)C3)C2)cn1	ZINC000096226429	132222853	/nfs/dbraw/zinc/22/28/53/132222853.db2.gz	WVBPOGMEJQQBMO-IBGZPJMESA-N	1	2	352.442	1.558	40	30		FDEBLO
Cc1nc([C@@H]2CN(C(=O)N[C@@H]3CCN(c4cccc[nH+]4)C3)CCO2)no1	ZINC000329351070	570612704	/nfs/dbraw/zinc/61/27/04/570612704.db2.gz	TZXPDNXZKLJMES-KGLIPLIRSA-N	1	2	358.402	1.339	40	30		FDEBLO
Cn1cc[nH+]c1CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	ZINC000585293760	551580561	/nfs/dbraw/zinc/58/05/61/551580561.db2.gz	LWCVNBWDTJMJOI-QGZVFWFLSA-N	1	2	360.425	2.557	40	30		FDEBLO
CC(C)(C)OC(=O)N1CCC[N@H+](CC(=O)NC2(C#N)CCCC2)CC1	ZINC000012357215	518607375	/nfs/dbraw/zinc/60/73/75/518607375.db2.gz	VQDFXUXYIAVXAU-UHFFFAOYSA-N	1	2	350.463	1.882	40	30		FDEBLO
CC(C)(C)OC(=O)N1CCC[N@@H+](CC(=O)NC2(C#N)CCCC2)CC1	ZINC000012357215	518607381	/nfs/dbraw/zinc/60/73/81/518607381.db2.gz	VQDFXUXYIAVXAU-UHFFFAOYSA-N	1	2	350.463	1.882	40	30		FDEBLO
N#CC1C(=O)NC(N2CCN(c3ncccn3)CC2)=[NH+]C12CCCCCC2	ZINC000010385652	518535963	/nfs/dbraw/zinc/53/59/63/518535963.db2.gz	GJKZAKRRHBKYTE-HNNXBMFYSA-N	1	2	367.457	1.317	40	30		FDEBLO
Cn1cc(C[N@@H+]2C[C@@H](F)[C@@H](OCc3nc4cc(C#N)ccc4[nH]3)C2)cn1	ZINC000096112295	222029216	/nfs/dbraw/zinc/02/92/16/222029216.db2.gz	WSLPAWMIFSRPKP-PBHICJAKSA-N	1	2	354.389	1.907	40	30	biogenic,in-vitro	FDEBLO
Cn1cc(C[N@H+]2C[C@@H](F)[C@@H](OCc3nc4cc(C#N)ccc4[nH]3)C2)cn1	ZINC000096112295	222029217	/nfs/dbraw/zinc/02/92/17/222029217.db2.gz	WSLPAWMIFSRPKP-PBHICJAKSA-N	1	2	354.389	1.907	40	30	biogenic,in-vitro	FDEBLO
Cn1c[nH+]cc1CN1CCO[C@]2(CCCN(c3cccc(C#N)n3)C2)C1	ZINC000096226430	132222850	/nfs/dbraw/zinc/22/28/50/132222850.db2.gz	TZKXVDUFZJFXHM-LJQANCHMSA-N	1	2	352.442	1.558	40	30		FDEBLO
N#CC1C(=O)NC(N2CCN(C(=O)c3ccco3)CC2)=[NH+]C12CCCCC2	ZINC000017075711	263372244	/nfs/dbraw/zinc/37/22/44/263372244.db2.gz	KITJWCOWOJSMTA-CQSZACIVSA-N	1	2	369.425	1.366	40	30		FDEBLO
CCCCc1c(C)[n-]n(C(=[NH2+])NCCSCc2[nH]c[nH+]c2C)c1=O	ZINC000005501809	521258193	/nfs/dbraw/zinc/25/81/93/521258193.db2.gz	ZDCUUXSCODWHLX-UHFFFAOYSA-N	1	2	350.492	1.955	40	30		FDEBLO
Cn1ccnc1C[N@@H+]1CCC[C@@]2(C1)COCCN(c1cccc(C#N)n1)C2	ZINC000096229097	525154269	/nfs/dbraw/zinc/15/42/69/525154269.db2.gz	BIJZVUIRTZTTNC-FQEVSTJZSA-N	1	2	366.469	1.806	40	30		FDEBLO
Cn1ccnc1C[N@H+]1CCC[C@@]2(C1)COCCN(c1cccc(C#N)n1)C2	ZINC000096229097	525154277	/nfs/dbraw/zinc/15/42/77/525154277.db2.gz	BIJZVUIRTZTTNC-FQEVSTJZSA-N	1	2	366.469	1.806	40	30		FDEBLO
CCOC(=O)N1CCN(C2=[NH+]C3(CCC(C)CC3)C(C#N)C(=O)N2)CC1	ZINC000020636680	518855352	/nfs/dbraw/zinc/85/53/52/518855352.db2.gz	RUHYXLYYODEBAA-FVRSWCFKSA-N	1	2	361.446	1.335	40	30		FDEBLO
N#CC1C(=O)NC(N2CCN(C(=O)c3ccco3)CC2)=[NH+]C12CCCCC2	ZINC000017075712	263372247	/nfs/dbraw/zinc/37/22/47/263372247.db2.gz	KITJWCOWOJSMTA-AWEZNQCLSA-N	1	2	369.425	1.366	40	30		FDEBLO
N#CC1C(=O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+]C12CCCC2	ZINC000014608385	518695330	/nfs/dbraw/zinc/69/53/30/518695330.db2.gz	NSUGTVLTSFOFFZ-INIZCTEOSA-N	1	2	355.417	1.886	40	30		FDEBLO
C=CC[N-]C(=S)[NH+]=C(NCCc1c[nH+]c[nH]1)Nc1nc(C)cc(C)n1	ZINC000014730378	206313269	/nfs/dbraw/zinc/31/32/69/206313269.db2.gz	WCXWYSWHWSSFQZ-UHFFFAOYSA-N	1	2	358.475	1.477	40	30		FDEBLO
C=CC[N-]C(=S)[NH+]=C(NCCc1c[nH]c[nH+]1)Nc1nc(C)cc(C)n1	ZINC000014730378	206313273	/nfs/dbraw/zinc/31/32/73/206313273.db2.gz	WCXWYSWHWSSFQZ-UHFFFAOYSA-N	1	2	358.475	1.477	40	30		FDEBLO
C=CCc1c(C)nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[nH]c1=O	ZINC000013611862	518662244	/nfs/dbraw/zinc/66/22/44/518662244.db2.gz	LPHDHYMQUDQMOG-UHFFFAOYSA-N	1	2	368.437	1.858	40	30		FDEBLO
Cn1ccnc1C[N@@H+]1CCC[C@]2(C1)COCCN(c1cccc(C#N)n1)C2	ZINC000096229096	209140576	/nfs/dbraw/zinc/14/05/76/209140576.db2.gz	BIJZVUIRTZTTNC-HXUWFJFHSA-N	1	2	366.469	1.806	40	30		FDEBLO
Cn1ccnc1C[N@H+]1CCC[C@]2(C1)COCCN(c1cccc(C#N)n1)C2	ZINC000096229096	209140579	/nfs/dbraw/zinc/14/05/79/209140579.db2.gz	BIJZVUIRTZTTNC-HXUWFJFHSA-N	1	2	366.469	1.806	40	30		FDEBLO
CCCCCCCNc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1	ZINC000100554185	520059222	/nfs/dbraw/zinc/05/92/22/520059222.db2.gz	SHLCNZUWCBOXCM-UHFFFAOYSA-N	1	2	364.494	1.927	40	30		FDEBLO
N#Cc1nn(-c2ccccc2C(F)(F)F)nc1N1CC[NH+](CCO)CC1	ZINC000256045664	571321526	/nfs/dbraw/zinc/32/15/26/571321526.db2.gz	AJFQFZDCKZDVKN-UHFFFAOYSA-N	1	2	366.347	1.272	40	30		FDEBLO
CC(/C=C/c1ccc([N+](=O)[O-])o1)=N/N1C[C@H](C[NH+]2CCOCC2)OC1=O	ZINC000033838984	519347171	/nfs/dbraw/zinc/34/71/71/519347171.db2.gz	CMVOURRLBQVUFZ-NDVLSEMWSA-N	1	2	364.358	1.730	40	30		FDEBLO
C=CCNc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)CC(C)(C)C2	ZINC000020801890	132373946	/nfs/dbraw/zinc/37/39/46/132373946.db2.gz	UYHMXAPBKBAYSI-UHFFFAOYSA-N	1	2	359.474	1.344	40	30		FDEBLO
C[C@H](NNC(=S)N1CCN(c2cccc[nH+]2)CC1)c1cccc[n+]1[O-]	ZINC000006437438	524871308	/nfs/dbraw/zinc/87/13/08/524871308.db2.gz	IUXZGDMEPCDYEL-AWEZNQCLSA-N	1	2	358.471	1.389	40	30		FDEBLO
N#Cc1cccc(C(=O)N2Cc3c[nH+]cn3[C@@H](C(=O)N3CCCCO3)C2)c1	ZINC000585095942	551569114	/nfs/dbraw/zinc/56/91/14/551569114.db2.gz	FNXVUJJZEBALFJ-QGZVFWFLSA-N	1	2	365.393	1.506	40	30		FDEBLO
CC(/C=C/c1ccc([N+](=O)[O-])o1)=N\N1C[C@H](C[NH+]2CCOCC2)OC1=O	ZINC000016969578	211174209	/nfs/dbraw/zinc/17/42/09/211174209.db2.gz	CMVOURRLBQVUFZ-YQNWWFBLSA-N	1	2	364.358	1.730	40	30		FDEBLO
N#CC1(C(=O)N2CCc3[nH+]cc(CNC(=O)CC4CC4)n3CC2)CCCC1	ZINC000585110670	551573486	/nfs/dbraw/zinc/57/34/86/551573486.db2.gz	ZJFQXUSWAFTNGZ-UHFFFAOYSA-N	1	2	369.469	1.768	40	30		FDEBLO
Cn1ccc(C[N@@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)n1	ZINC000585293704	551580344	/nfs/dbraw/zinc/58/03/44/551580344.db2.gz	KPABJONZAUNDPQ-GOSISDBHSA-N	1	2	360.425	2.557	40	30		FDEBLO
Cn1ccc(C[N@H+]2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)n1	ZINC000585293704	551580345	/nfs/dbraw/zinc/58/03/45/551580345.db2.gz	KPABJONZAUNDPQ-GOSISDBHSA-N	1	2	360.425	2.557	40	30		FDEBLO
N#CC(C#N)[C@H](c1cccnc1)[C@@H](C(N)=O)[n+]1ccc(-c2ccncc2)cc1	ZINC000100670524	222249709	/nfs/dbraw/zinc/24/97/09/222249709.db2.gz	MKMNQDXWOMZZES-PMACEKPBSA-N	1	2	368.400	1.863	40	30		FDEBLO
N#Cc1nn(-c2cccc(C(F)(F)F)c2)nc1N1CC[NH+](CCO)CC1	ZINC000256046127	571321609	/nfs/dbraw/zinc/32/16/09/571321609.db2.gz	CYFBSZYYANKQQZ-UHFFFAOYSA-N	1	2	366.347	1.272	40	30		FDEBLO
O=C(N[C@H](Cc1ccccc1)C[NH+]1CCOCC1)N1CC[C@@](F)(CO)C1	ZINC000328726779	774310110	/nfs/dbraw/zinc/31/01/10/774310110.db2.gz	ZTVZJYWTAVORRV-MJGOQNOKSA-N	1	2	365.449	1.250	40	30		FDEBLO
CN(C)c1ccc(C=[NH+]NC(=N)c2nonc2N)cc1Br	ZINC000005393758	518342350	/nfs/dbraw/zinc/34/23/50/518342350.db2.gz	RSQVBGMYJKTWGA-OMCISZLKSA-N	1	2	352.196	1.220	40	30		FDEBLO
Cn1cc(C[N@@H+]2CCO[C@]3(CCCN(c4cccc(C#N)n4)C3)C2)cn1	ZINC000096226428	132222767	/nfs/dbraw/zinc/22/27/67/132222767.db2.gz	WVBPOGMEJQQBMO-LJQANCHMSA-N	1	2	352.442	1.558	40	30		FDEBLO
Cn1cc(C[N@H+]2CCO[C@]3(CCCN(c4cccc(C#N)n4)C3)C2)cn1	ZINC000096226428	132222769	/nfs/dbraw/zinc/22/27/69/132222769.db2.gz	WVBPOGMEJQQBMO-LJQANCHMSA-N	1	2	352.442	1.558	40	30		FDEBLO
CC(/C=C\c1ccc([N+](=O)[O-])o1)=N\N1C[C@H](C[NH+]2CCOCC2)OC1=O	ZINC000104331397	222355972	/nfs/dbraw/zinc/35/59/72/222355972.db2.gz	CMVOURRLBQVUFZ-NBVPTRKHSA-N	1	2	364.358	1.730	40	30		FDEBLO
C=CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NCC(=O)OC)CC1	ZINC000012116483	518589367	/nfs/dbraw/zinc/58/93/67/518589367.db2.gz	FEVBTHABXPCPLX-UHFFFAOYSA-N	1	2	356.426	1.728	40	30		FDEBLO
Cn1ccc(C[N@@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)n1	ZINC000585293705	551580437	/nfs/dbraw/zinc/58/04/37/551580437.db2.gz	KPABJONZAUNDPQ-SFHVURJKSA-N	1	2	360.425	2.557	40	30		FDEBLO
Cn1ccc(C[N@H+]2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)n1	ZINC000585293705	551580439	/nfs/dbraw/zinc/58/04/39/551580439.db2.gz	KPABJONZAUNDPQ-SFHVURJKSA-N	1	2	360.425	2.557	40	30		FDEBLO
N#CC(C#N)[C@H](c1cccnc1)[C@H](C(N)=O)[n+]1ccc(-c2ccncc2)cc1	ZINC000100670530	222248804	/nfs/dbraw/zinc/24/88/04/222248804.db2.gz	MKMNQDXWOMZZES-VQTJNVASSA-N	1	2	368.400	1.863	40	30		FDEBLO
C[C@@H](NNC(=S)N1CCN(c2cccc[nH+]2)CC1)c1cccc[n+]1[O-]	ZINC000006443331	525033413	/nfs/dbraw/zinc/03/34/13/525033413.db2.gz	IUXZGDMEPCDYEL-CQSZACIVSA-N	1	2	358.471	1.389	40	30		FDEBLO
Cc1nnc(N[NH+]=Cc2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)n1N	ZINC000006268772	518367407	/nfs/dbraw/zinc/36/74/07/518367407.db2.gz	ILRJXCJYUUZLEI-VCHYOVAHSA-N	1	2	358.406	1.891	40	30		FDEBLO