smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(=N)c(C(=O)NCC[NH+]2CCOCC2)cc2c1nc1ccccn1c2=O ZINC000000788453 569007736 /nfs/dbraw/zinc/00/77/36/569007736.db2.gz BFKJCNAUCRLLCO-UHFFFAOYSA-N 1 2 408.462 0.377 50 30 HCEALO C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NCC[NH+]2CCOCC2)c1=N ZINC000000788455 569009467 /nfs/dbraw/zinc/00/94/67/569009467.db2.gz WTTBTSHQZVSWNV-UHFFFAOYSA-N 1 2 422.489 0.685 50 30 HCEALO C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(C(=O)NCC[NH+]2CCOCC2)c1=N ZINC000000788461 568477978 /nfs/dbraw/zinc/47/79/78/568477978.db2.gz TVUBJMJWGLHQFA-UHFFFAOYSA-N 1 2 422.489 0.685 50 30 HCEALO C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000004552981 558720460 /nfs/dbraw/zinc/72/04/60/558720460.db2.gz XBSBKDUCPYTUJK-UHFFFAOYSA-N 1 2 408.462 0.377 50 30 HCEALO C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000004552982 558720327 /nfs/dbraw/zinc/72/03/27/558720327.db2.gz UALMYNCWPIAVAP-UHFFFAOYSA-N 1 2 422.489 0.685 50 30 HCEALO C=CCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CC[NH+]2CCOCC2)c1=N ZINC000004552983 558720356 /nfs/dbraw/zinc/72/03/56/558720356.db2.gz OMLCWQLOGVTYSS-UHFFFAOYSA-N 1 2 422.489 0.685 50 30 HCEALO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000005041855 557628680 /nfs/dbraw/zinc/62/86/80/557628680.db2.gz FDLOQKXUFPEJJU-HNNXBMFYSA-N 1 2 402.432 0.933 50 30 HCEALO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000005041856 557628665 /nfs/dbraw/zinc/62/86/65/557628665.db2.gz FDLOQKXUFPEJJU-OAHLLOKOSA-N 1 2 402.432 0.933 50 30 HCEALO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)ONC(=[NH2+])c2cccnc2)cc1 ZINC000005060948 557632725 /nfs/dbraw/zinc/63/27/25/557632725.db2.gz XBHQXGOLZNWCKN-HNNXBMFYSA-N 1 2 402.432 0.933 50 30 HCEALO Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)ONC(=[NH2+])c2cccnc2)cc1 ZINC000005060949 557632751 /nfs/dbraw/zinc/63/27/51/557632751.db2.gz XBHQXGOLZNWCKN-OAHLLOKOSA-N 1 2 402.432 0.933 50 30 HCEALO NC(=[NH+]OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 ZINC000005295577 560625736 /nfs/dbraw/zinc/62/57/36/560625736.db2.gz GYTBCWBPKDTOKE-UHFFFAOYSA-N 1 2 418.475 0.983 50 30 HCEALO Nn1cnnc1N[NH+]=Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1 ZINC000008659859 571099388 /nfs/dbraw/zinc/09/93/88/571099388.db2.gz ZMLPUDWWGQITMX-ODLFYWEKSA-N 1 2 417.430 0.019 50 30 HCEALO C=CCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(CC[NH+]1CCOCC1)c(=O)n2C ZINC000012516396 568995345 /nfs/dbraw/zinc/99/53/45/568995345.db2.gz DPCLRYAXWNCIAE-UHFFFAOYSA-N 1 2 413.482 0.217 50 30 HCEALO COc1cc(OC)cc([C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2[nH+]ccn2C)c1 ZINC000012628008 569402246 /nfs/dbraw/zinc/40/22/46/569402246.db2.gz BPAFFIIKCXXSIE-MRXNPFEDSA-N 1 2 410.434 0.908 50 30 HCEALO COc1cc(OC)cc([C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2[nH+]ccn2C)c1 ZINC000012628010 569402212 /nfs/dbraw/zinc/40/22/12/569402212.db2.gz BPAFFIIKCXXSIE-INIZCTEOSA-N 1 2 410.434 0.908 50 30 HCEALO N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000012850887 569010434 /nfs/dbraw/zinc/01/04/34/569010434.db2.gz GQPMEAXYAXQJNM-UHFFFAOYSA-N 1 2 406.508 0.407 50 30 HCEALO C[C@]1(OCC#CC[NH+]2CCOCC2)CO[C@](C)(OCC#CCN2CCOCC2)CO1 ZINC000013763649 558866079 /nfs/dbraw/zinc/86/60/79/558866079.db2.gz GPKLHWNCPOIYIG-SZPZYZBQSA-N 1 2 422.522 0.170 50 30 HCEALO C[C@]1(OCC#CCN2CCOCC2)CO[C@](C)(OCC#CC[NH+]2CCOCC2)CO1 ZINC000013763649 558866077 /nfs/dbraw/zinc/86/60/77/558866077.db2.gz GPKLHWNCPOIYIG-SZPZYZBQSA-N 1 2 422.522 0.170 50 30 HCEALO C=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)N1CC[NH+](C)CC1 ZINC000013955996 560830748 /nfs/dbraw/zinc/83/07/48/560830748.db2.gz MDUJRPQBFOROGB-UHFFFAOYSA-N 1 2 421.552 0.968 50 30 HCEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000014853634 560871326 /nfs/dbraw/zinc/87/13/26/560871326.db2.gz NSZGQSCDFJYRSM-UHFFFAOYSA-N 1 2 420.477 0.822 50 30 HCEALO C=C(C)Cn1c(=O)c2c(nc3n(CC[NH+]4CCOCC4)c(C)c(C)n32)n(C)c1=O ZINC000020061996 518636894 /nfs/dbraw/zinc/63/68/94/518636894.db2.gz SHVMAPKOUPWGKI-UHFFFAOYSA-N 1 2 400.483 0.675 50 30 HCEALO O=C(NCC[NH+]1CCOCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000020354720 568599640 /nfs/dbraw/zinc/59/96/40/568599640.db2.gz RNJAVBLTKRJWNZ-CVEARBPZSA-N 1 2 424.548 0.238 50 30 HCEALO O=C(NCC[NH+]1CCOCC1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000020354721 568599746 /nfs/dbraw/zinc/59/97/46/568599746.db2.gz RNJAVBLTKRJWNZ-HOTGVXAUSA-N 1 2 424.548 0.238 50 30 HCEALO O=C(NCC[NH+]1CCOCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000020354722 568599624 /nfs/dbraw/zinc/59/96/24/568599624.db2.gz RNJAVBLTKRJWNZ-HZPDHXFCSA-N 1 2 424.548 0.238 50 30 HCEALO O=C(NCC[NH+]1CCOCC1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000020354723 568599687 /nfs/dbraw/zinc/59/96/87/568599687.db2.gz RNJAVBLTKRJWNZ-JKSUJKDBSA-N 1 2 424.548 0.238 50 30 HCEALO CC1(OCC#CCN2CCOCC2)COC(C)(OCC#CC[NH+]2CCOCC2)OC1 ZINC000020494888 569018845 /nfs/dbraw/zinc/01/88/45/569018845.db2.gz RLLWRMTZCOKYKM-UHFFFAOYSA-N 1 2 422.522 0.170 50 30 HCEALO CC1(OCC#CC[NH+]2CCOCC2)COC(C)(OCC#CCN2CCOCC2)OC1 ZINC000020494888 569018844 /nfs/dbraw/zinc/01/88/44/569018844.db2.gz RLLWRMTZCOKYKM-UHFFFAOYSA-N 1 2 422.522 0.170 50 30 HCEALO O=C(NCC[NH+]1CCOCC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000020617956 526320900 /nfs/dbraw/zinc/32/09/00/526320900.db2.gz MCDPSPRLKLEJQI-CVEARBPZSA-N 1 2 424.548 0.238 50 30 HCEALO O=C(NCC[NH+]1CCOCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000020617958 526321142 /nfs/dbraw/zinc/32/11/42/526321142.db2.gz MCDPSPRLKLEJQI-HOTGVXAUSA-N 1 2 424.548 0.238 50 30 HCEALO O=C(NCC[NH+]1CCOCC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000020617961 526319894 /nfs/dbraw/zinc/31/98/94/526319894.db2.gz MCDPSPRLKLEJQI-HZPDHXFCSA-N 1 2 424.548 0.238 50 30 HCEALO O=C(NCC[NH+]1CCOCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000020617964 526320726 /nfs/dbraw/zinc/32/07/26/526320726.db2.gz MCDPSPRLKLEJQI-JKSUJKDBSA-N 1 2 424.548 0.238 50 30 HCEALO C[C@]1(OCC#CCN2CCOCC2)CO[C@@](C)(OCC#CC[NH+]2CCOCC2)CO1 ZINC000020840202 525314621 /nfs/dbraw/zinc/31/46/21/525314621.db2.gz GPKLHWNCPOIYIG-FGZHOGPDSA-N 1 2 422.522 0.170 50 30 HCEALO C[C@@]1(OCC#CCN2CCOCC2)CO[C@](C)(OCC#CC[NH+]2CCOCC2)CO1 ZINC000020840205 525886601 /nfs/dbraw/zinc/88/66/01/525886601.db2.gz GPKLHWNCPOIYIG-VXKWHMMOSA-N 1 2 422.522 0.170 50 30 HCEALO N#Cc1c2c(sc1NC(=O)CN1CC[NH+](CC(=O)N3CCOCC3)CC1)CCC2 ZINC000022777650 557818242 /nfs/dbraw/zinc/81/82/42/557818242.db2.gz DPLQVWQTZXUFFO-UHFFFAOYSA-N 1 2 417.535 0.523 50 30 HCEALO N#Cc1ccc(C[NH+]2CCN(CC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1 ZINC000022779751 557821019 /nfs/dbraw/zinc/82/10/19/557821019.db2.gz DBTASIKPHLTVBZ-UHFFFAOYSA-N 1 2 424.505 0.962 50 30 HCEALO CCCn1c(N)c(C(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(=O)[nH]c1=O ZINC000022804733 557825173 /nfs/dbraw/zinc/82/51/73/557825173.db2.gz DQVKWRILJCUIMP-UHFFFAOYSA-N 1 2 410.478 0.401 50 30 HCEALO CN(C)S(=O)(=O)N1CC[NH+](CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000026169735 569027816 /nfs/dbraw/zinc/02/78/16/569027816.db2.gz MNIMELRQUJQGMF-UHFFFAOYSA-N 1 2 411.553 0.861 50 30 HCEALO CCCn1c(N)c(C(=O)CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O ZINC000032665117 521630647 /nfs/dbraw/zinc/63/06/47/521630647.db2.gz CJNYLCVTKLRFDI-UHFFFAOYSA-N 1 2 424.505 0.411 50 30 HCEALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)N[C@](C)(C#N)C3CC3)nc2)CC1 ZINC000034867972 523914925 /nfs/dbraw/zinc/91/49/25/523914925.db2.gz ZDNKZQUOSHPQIM-GOSISDBHSA-N 1 2 423.564 0.918 50 30 HCEALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)N[C@@](C)(C#N)C3CC3)nc2)CC1 ZINC000034867975 523914777 /nfs/dbraw/zinc/91/47/77/523914777.db2.gz ZDNKZQUOSHPQIM-SFHVURJKSA-N 1 2 423.564 0.918 50 30 HCEALO N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CC[NH+](Cc3ccccc3F)CC2)c1=O ZINC000042156801 526772828 /nfs/dbraw/zinc/77/28/28/526772828.db2.gz FWXHPBUDEURWBC-UHFFFAOYSA-N 1 2 411.437 0.700 50 30 HCEALO C#CCNS(=O)(=O)c1ccc(C(=O)NC(C)(C)c2noc(C[NH+](C)C)n2)cc1 ZINC000057992779 568928248 /nfs/dbraw/zinc/92/82/48/568928248.db2.gz OIMOIYSIVPJLMA-UHFFFAOYSA-N 1 2 405.480 0.708 50 30 HCEALO O=C1CCCC(=O)N1CCS(=O)(=O)NCC#CC[N@H+]1CCc2ccccc2C1 ZINC000077197671 571312554 /nfs/dbraw/zinc/31/25/54/571312554.db2.gz XCNAWLSXUCMAAU-UHFFFAOYSA-N 1 2 403.504 0.507 50 30 HCEALO O=C1CCCC(=O)N1CCS(=O)(=O)NCC#CC[N@@H+]1CCc2ccccc2C1 ZINC000077197671 571312552 /nfs/dbraw/zinc/31/25/52/571312552.db2.gz XCNAWLSXUCMAAU-UHFFFAOYSA-N 1 2 403.504 0.507 50 30 HCEALO C#CC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)CC1 ZINC000095385763 568603685 /nfs/dbraw/zinc/60/36/85/568603685.db2.gz JKKRQBXKAUWNIC-CALCHBBNSA-N 1 2 405.520 0.876 50 30 HCEALO C#CC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)CC1 ZINC000095385764 568603673 /nfs/dbraw/zinc/60/36/73/568603673.db2.gz JKKRQBXKAUWNIC-IRXDYDNUSA-N 1 2 405.520 0.876 50 30 HCEALO C#CC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)CC1 ZINC000095385765 518269916 /nfs/dbraw/zinc/26/99/16/518269916.db2.gz JKKRQBXKAUWNIC-IAGOWNOFSA-N 1 2 405.520 0.876 50 30 HCEALO O=c1c(/C=N/CC[NH+]2CCOCC2)c(NCCN2CCOCC2)nc2ccccn21 ZINC000096517715 569284900 /nfs/dbraw/zinc/28/49/00/569284900.db2.gz KCMWTNISJSFXJB-OQKWZONESA-N 1 2 414.510 0.190 50 30 HCEALO N#CCCN(CC[NH+]1CCOCC1)C(=O)CNC(=O)c1ccc(Br)o1 ZINC000098078406 559064366 /nfs/dbraw/zinc/06/43/66/559064366.db2.gz SXSWKNRTRPZTRK-UHFFFAOYSA-N 1 2 413.272 0.846 50 30 HCEALO