smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H](F)C(NCCCN1CCOCC1)=C1C(=O)NC(=S)NC1=O ZINC000292614669 1075587456 /nfs/dbraw/zinc/58/74/56/1075587456.db2.gz XADNJQXPXLRPSO-JTQLQIEISA-N -1 2 388.421 -1.406 20 0 GAADLM COC(=O)[C@H](F)C(NCCCN1CCOCC1)=C1C(=O)NC(=S)NC1=O ZINC000292614672 1075587548 /nfs/dbraw/zinc/58/75/48/1075587548.db2.gz XADNJQXPXLRPSO-SNVBAGLBSA-N -1 2 388.421 -1.406 20 0 GAADLM CNC(=O)C[N@H+]1CCCN(C(=O)CNS(=O)(=O)c2c(C)noc2C)CC1 ZINC000377786978 1073863984 /nfs/dbraw/zinc/86/39/84/1073863984.db2.gz YSFRXAKJZCKZFO-UHFFFAOYSA-N -1 2 387.462 -1.150 20 0 GAADLM CC(C)(C)c1nc(=NC(=O)C(=O)N2CCS(=O)(=O)[C@@H](C(=O)[O-])C2)s[nH]1 ZINC000424433782 530083254 /nfs/dbraw/zinc/08/32/54/530083254.db2.gz CNKVTJHXIAPJNW-SSDOTTSWSA-N -1 2 390.443 -1.094 20 0 GAADLM CC(C)(C)c1nc(=NC(=O)C(=O)N2CCS(=O)(=O)[C@H](C(=O)[O-])C2)s[nH]1 ZINC000424433785 530083276 /nfs/dbraw/zinc/08/32/76/530083276.db2.gz CNKVTJHXIAPJNW-ZETCQYMHSA-N -1 2 390.443 -1.094 20 0 GAADLM O=S(=O)([N-]CC(F)(F)F)NCCNS(=O)(=O)NCC(F)(F)F ZINC000572095556 530110893 /nfs/dbraw/zinc/11/08/93/530110893.db2.gz PQSFSIBCIUPIDE-UHFFFAOYSA-N -1 2 382.308 -1.041 20 0 GAADLM O=C([O-])NCCNC(=O)[C@H]1CCCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1 ZINC000740658145 602508745 /nfs/dbraw/zinc/50/87/45/602508745.db2.gz KDMZULUQOGLTJW-JTQLQIEISA-N -1 2 391.388 -1.306 20 0 GAADLM O=C([O-])NCCNC(=O)[C@@H]1CCCN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)C1 ZINC000740658148 602508853 /nfs/dbraw/zinc/50/88/53/602508853.db2.gz KDMZULUQOGLTJW-SNVBAGLBSA-N -1 2 391.388 -1.306 20 0 GAADLM Cn1nnc(C[N-]C(=O)C(F)(F)C(F)(F)C(=O)NCc2nnn(C)n2)n1 ZINC000786481005 1075010399 /nfs/dbraw/zinc/01/03/99/1075010399.db2.gz ZHFZVAYKVLTPOQ-UHFFFAOYSA-N -1 2 380.266 -2.063 20 0 GAADLM CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C(C)(C)NC(=O)C(F)(F)F)CC1 ZINC000813946687 637435963 /nfs/dbraw/zinc/43/59/63/637435963.db2.gz JAVMPKPLHOZAJG-UHFFFAOYSA-N -1 2 388.368 -1.031 20 0 GAADLM O=C([O-])Cn1cc(S(=O)(=O)Nc2cnn(CC(=O)N3CCOCC3)c2)cn1 ZINC000833273845 600686237 /nfs/dbraw/zinc/68/62/37/600686237.db2.gz HDNXSWLRYBSKNR-UHFFFAOYSA-N -1 2 398.401 -1.176 20 0 GAADLM CC(C)C(=O)N1CCO[C@@]2(C1)COCCN(C(=O)[C@@H]([NH3+])Cc1nn[nH]n1)C2 ZINC001160419166 1073971709 /nfs/dbraw/zinc/97/17/09/1073971709.db2.gz PRYMGRONVQBSMZ-BLLLJJGKSA-N -1 2 381.437 -1.818 20 0 GAADLM CC(C)C(=O)N1CCO[C@]2(C1)COCCN(C(=O)[C@@H]([NH3+])Cc1nn[nH]n1)C2 ZINC001160419167 1073971806 /nfs/dbraw/zinc/97/18/06/1073971806.db2.gz PRYMGRONVQBSMZ-LRDDRELGSA-N -1 2 381.437 -1.818 20 0 GAADLM C[C@H]1[C@H](NC(=O)c2c[nH+]ccc2N2CC[NH+](C)CC2)C(=O)N1S(=O)(=O)[O-] ZINC001199359715 1075417232 /nfs/dbraw/zinc/41/72/32/1075417232.db2.gz HMZVCNSAPZXVFN-GWCFXTLKSA-N -1 2 383.430 -1.035 20 0 GAADLM COC(=O)CS(=O)(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC001259032631 1074191340 /nfs/dbraw/zinc/19/13/40/1074191340.db2.gz VPIRWTVVSJYSQU-BTZCVUIRSA-N -1 2 395.364 -4.294 20 0 GAADLM COC(=O)CS(=O)(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC001259032632 1074191154 /nfs/dbraw/zinc/19/11/54/1074191154.db2.gz VPIRWTVVSJYSQU-GPMKSPRZSA-N -1 2 395.364 -4.294 20 0 GAADLM CN1C[C@H](C(=O)N[C@@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@H]2O)NC1=O ZINC001571311049 946483171 /nfs/dbraw/zinc/48/31/71/946483171.db2.gz QQCTVARRFFZGEH-GMTAPVOTSA-N -1 2 392.445 -1.387 20 0 GAADLM CN1C[C@@H](C(=O)N[C@@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)s3)C[C@H]2O)NC1=O ZINC001571311050 946482962 /nfs/dbraw/zinc/48/29/62/946482962.db2.gz QQCTVARRFFZGEH-OUAUKWLOSA-N -1 2 392.445 -1.387 20 0 GAADLM CC(C)(C(N)=O)[NH+]1CCN(Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)CC1 ZINC001573788758 949211518 /nfs/dbraw/zinc/21/15/18/949211518.db2.gz WIIYJAQHEIXOIK-UHFFFAOYSA-N -1 2 386.420 -1.004 20 0 GAADLM CN(CCNc1ccnc(-c2nn[n-]n2)n1)C(=O)CCn1cc[nH]c(=O)c1=O ZINC001579215182 1075525122 /nfs/dbraw/zinc/52/51/22/1075525122.db2.gz GOBHFXRSUVQLEQ-UHFFFAOYSA-N -1 2 386.376 -2.111 20 0 GAADLM CNC(=O)CN1CCC[N@@H+](Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)CC1 ZINC001579396891 1075586351 /nfs/dbraw/zinc/58/63/51/1075586351.db2.gz XBBQHPLLXYDCAC-UHFFFAOYSA-N -1 2 386.420 -1.131 20 0 GAADLM CNC(=O)CN1CCC[N@H+](Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)CC1 ZINC001579396891 1075586347 /nfs/dbraw/zinc/58/63/47/1075586347.db2.gz XBBQHPLLXYDCAC-UHFFFAOYSA-N -1 2 386.420 -1.131 20 0 GAADLM CNC(=O)NC(=O)C[N@@H+]1CCC[C@H](NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001579397717 1075587428 /nfs/dbraw/zinc/58/74/28/1075587428.db2.gz HDYMKQQMLDDMOF-JTQLQIEISA-N -1 2 375.393 -1.155 20 0 GAADLM CNC(=O)NC(=O)C[N@@H+]1CCC[C@@H](NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001579397719 1075587516 /nfs/dbraw/zinc/58/75/16/1075587516.db2.gz HDYMKQQMLDDMOF-SNVBAGLBSA-N -1 2 375.393 -1.155 20 0 GAADLM CNC(=O)NC(=O)[C@@H](C)[NH+]1CC(CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001579397786 1075587946 /nfs/dbraw/zinc/58/79/46/1075587946.db2.gz HXIGMLIENBHHBA-MRVPVSSYSA-N -1 2 375.393 -1.300 20 0 GAADLM CNC(=O)NC(=O)[C@H](C)[NH+]1CC(CNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001579397788 1075587999 /nfs/dbraw/zinc/58/79/99/1075587999.db2.gz HXIGMLIENBHHBA-QMMMGPOBSA-N -1 2 375.393 -1.300 20 0 GAADLM CNC(=O)NC(=O)C[N@H+]1CC[C@](C)(NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001579397836 1075587958 /nfs/dbraw/zinc/58/79/58/1075587958.db2.gz JFWMBQPHGLFMNQ-HNNXBMFYSA-N -1 2 375.393 -1.155 20 0 GAADLM CNC(=O)NC(=O)C[N@@H+]1CC[C@](C)(NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001579397836 1075587955 /nfs/dbraw/zinc/58/79/55/1075587955.db2.gz JFWMBQPHGLFMNQ-HNNXBMFYSA-N -1 2 375.393 -1.155 20 0 GAADLM CNC(=O)NC(=O)C[N@H+]1CC[C@@](C)(NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001579397838 1075587879 /nfs/dbraw/zinc/58/78/79/1075587879.db2.gz JFWMBQPHGLFMNQ-OAHLLOKOSA-N -1 2 375.393 -1.155 20 0 GAADLM CNC(=O)NC(=O)C[N@@H+]1CC[C@@](C)(NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001579397838 1075587875 /nfs/dbraw/zinc/58/78/75/1075587875.db2.gz JFWMBQPHGLFMNQ-OAHLLOKOSA-N -1 2 375.393 -1.155 20 0 GAADLM CNC(=O)C[NH2+]Cc1cn(C2CN(C(=O)c3cc(-c4nn[nH]n4)c[nH]3)C2)nn1 ZINC001579397862 1075587935 /nfs/dbraw/zinc/58/79/35/1075587935.db2.gz CDZKXSCVQUHCNT-UHFFFAOYSA-N -1 2 385.392 -1.681 20 0 GAADLM CNC(=O)NC(=O)C[N@H+]1CC[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)[C@H]1C ZINC001579397865 1075587900 /nfs/dbraw/zinc/58/79/00/1075587900.db2.gz JORYODRHDZBDQW-BDAKNGLRSA-N -1 2 375.393 -1.157 20 0 GAADLM CNC(=O)NC(=O)C[N@@H+]1CC[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)[C@H]1C ZINC001579397865 1075587897 /nfs/dbraw/zinc/58/78/97/1075587897.db2.gz JORYODRHDZBDQW-BDAKNGLRSA-N -1 2 375.393 -1.157 20 0 GAADLM CNC(=O)NC(=O)C[NH+]1CC([C@@H](C)NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001579397872 1075587968 /nfs/dbraw/zinc/58/79/68/1075587968.db2.gz JSCHRZIXUHVSRV-MRVPVSSYSA-N -1 2 375.393 -1.300 20 0 GAADLM CNC(=O)NC(=O)C[NH+]1CC([C@H](C)NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)C1 ZINC001579397874 1075588021 /nfs/dbraw/zinc/58/80/21/1075588021.db2.gz JSCHRZIXUHVSRV-QMMMGPOBSA-N -1 2 375.393 -1.300 20 0 GAADLM CNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001579398365 1075589306 /nfs/dbraw/zinc/58/93/06/1075589306.db2.gz QPKWEZRGXGXABP-BDAKNGLRSA-N -1 2 375.393 -1.157 20 0 GAADLM CNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001579398367 1075589433 /nfs/dbraw/zinc/58/94/33/1075589433.db2.gz QPKWEZRGXGXABP-DTWKUNHWSA-N -1 2 375.393 -1.157 20 0 GAADLM CNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001579398369 1075589349 /nfs/dbraw/zinc/58/93/49/1075589349.db2.gz QPKWEZRGXGXABP-IUCAKERBSA-N -1 2 375.393 -1.157 20 0 GAADLM CNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001579398371 1075589229 /nfs/dbraw/zinc/58/92/29/1075589229.db2.gz QPKWEZRGXGXABP-RKDXNWHRSA-N -1 2 375.393 -1.157 20 0 GAADLM CNC(=O)NC(=O)C[N@H+](CCNC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001579398404 1075589193 /nfs/dbraw/zinc/58/91/93/1075589193.db2.gz RBKPKFDGFKCLLX-UHFFFAOYSA-N -1 2 375.393 -1.155 20 0 GAADLM CNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001579398445 1075589459 /nfs/dbraw/zinc/58/94/59/1075589459.db2.gz RWTHXNVCYOGJCR-PSASIEDQSA-N -1 2 375.393 -1.157 20 0 GAADLM CNC(=O)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001579398446 1075589252 /nfs/dbraw/zinc/58/92/52/1075589252.db2.gz RWTHXNVCYOGJCR-SCZZXKLOSA-N -1 2 375.393 -1.157 20 0 GAADLM CNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001579398447 1075589285 /nfs/dbraw/zinc/58/92/85/1075589285.db2.gz RWTHXNVCYOGJCR-WCBMZHEXSA-N -1 2 375.393 -1.157 20 0 GAADLM CNC(=O)NC(=O)[C@H](C)[N@@H+]1CC[C@H](NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001579398448 1075589318 /nfs/dbraw/zinc/58/93/18/1075589318.db2.gz RWTHXNVCYOGJCR-WPRPVWTQSA-N -1 2 375.393 -1.157 20 0 GAADLM CO[C@@H]1CN(c2ccnc(-c3nn[n-]n3)n2)C[C@H]1NC(=O)CS(C)(=O)=O ZINC001579860896 1075680842 /nfs/dbraw/zinc/68/08/42/1075680842.db2.gz XVPQIRYXTZKJTN-RKDXNWHRSA-N -1 2 382.406 -1.979 20 0 GAADLM CO[C@@H]1CN(c2ccnc(-c3nnn[n-]3)n2)C[C@H]1NC(=O)CS(C)(=O)=O ZINC001579860896 1075680838 /nfs/dbraw/zinc/68/08/38/1075680838.db2.gz XVPQIRYXTZKJTN-RKDXNWHRSA-N -1 2 382.406 -1.979 20 0 GAADLM CO[C@@H]1CN(c2ccnc(-c3nn[n-]n3)n2)C[C@H]1NC(=O)[C@@H](C)CC(N)=O ZINC001579860902 1075680780 /nfs/dbraw/zinc/68/07/80/1075680780.db2.gz YCLGHCJHSKMUJO-IVZWLZJFSA-N -1 2 375.393 -1.512 20 0 GAADLM CO[C@@H]1CN(c2ccnc(-c3nnn[n-]3)n2)C[C@H]1NC(=O)[C@@H](C)CC(N)=O ZINC001579860902 1075680777 /nfs/dbraw/zinc/68/07/77/1075680777.db2.gz YCLGHCJHSKMUJO-IVZWLZJFSA-N -1 2 375.393 -1.512 20 0 GAADLM CO[C@@H]1CN(c2ccnc(-c3nn[n-]n3)n2)C[C@H]1NC(=O)[C@H](C)CC(N)=O ZINC001579860903 1075680736 /nfs/dbraw/zinc/68/07/36/1075680736.db2.gz YCLGHCJHSKMUJO-OPRDCNLKSA-N -1 2 375.393 -1.512 20 0 GAADLM CO[C@@H]1CN(c2ccnc(-c3nnn[n-]3)n2)C[C@H]1NC(=O)[C@H](C)CC(N)=O ZINC001579860903 1075680733 /nfs/dbraw/zinc/68/07/33/1075680733.db2.gz YCLGHCJHSKMUJO-OPRDCNLKSA-N -1 2 375.393 -1.512 20 0 GAADLM CS(=O)(=O)N[C@@H]1CC[N@@H+](Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)C1 ZINC001580165775 1075702734 /nfs/dbraw/zinc/70/27/34/1075702734.db2.gz SWCIWEKZQIPTMP-MRVPVSSYSA-N -1 2 379.406 -1.262 20 0 GAADLM CS(=O)(=O)N[C@@H]1CC[N@H+](Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)C1 ZINC001580165775 1075702728 /nfs/dbraw/zinc/70/27/28/1075702728.db2.gz SWCIWEKZQIPTMP-MRVPVSSYSA-N -1 2 379.406 -1.262 20 0 GAADLM CS(=O)(=O)N[C@H]1CC[N@@H+](Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)C1 ZINC001580165792 1075702899 /nfs/dbraw/zinc/70/28/99/1075702899.db2.gz SWCIWEKZQIPTMP-QMMMGPOBSA-N -1 2 379.406 -1.262 20 0 GAADLM CS(=O)(=O)N[C@H]1CC[N@H+](Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)C1 ZINC001580165792 1075702895 /nfs/dbraw/zinc/70/28/95/1075702895.db2.gz SWCIWEKZQIPTMP-QMMMGPOBSA-N -1 2 379.406 -1.262 20 0 GAADLM Cc1nc(-c2nn[nH]n2)c(N2CCN(C(=O)C[N@@H+]3C[C@H](O)[C@@H](CO)C3)CC2)o1 ZINC001581410981 1075763745 /nfs/dbraw/zinc/76/37/45/1075763745.db2.gz GBDKVKAOIOCRQN-NEPJUHHUSA-N -1 2 392.420 -1.903 20 0 GAADLM Cc1nc(-c2nn[nH]n2)c(N2CCN(C(=O)C[N@@H+]3C[C@@H](O)[C@H](CO)C3)CC2)o1 ZINC001581410982 1075763668 /nfs/dbraw/zinc/76/36/68/1075763668.db2.gz GBDKVKAOIOCRQN-NWDGAFQWSA-N -1 2 392.420 -1.903 20 0 GAADLM Cc1nc(-c2nn[nH]n2)c(N2CCN(C(=O)C[N@@H+]3C[C@H](O)[C@H](CO)C3)CC2)o1 ZINC001581410983 1075763768 /nfs/dbraw/zinc/76/37/68/1075763768.db2.gz GBDKVKAOIOCRQN-RYUDHWBXSA-N -1 2 392.420 -1.903 20 0 GAADLM Cc1nc(-c2nn[nH]n2)c(N2CCN(C(=O)C[N@H+]3C[C@H](CO)[C@H](O)C3)CC2)o1 ZINC001581410984 1075763729 /nfs/dbraw/zinc/76/37/29/1075763729.db2.gz GBDKVKAOIOCRQN-VXGBXAGGSA-N -1 2 392.420 -1.903 20 0 GAADLM Cc1nc(-c2nn[nH]n2)c(N2CCN(C(=O)C[N@@H+]3CCC[C@@H]3C(N)=O)CC2)o1 ZINC001581411016 1075763704 /nfs/dbraw/zinc/76/37/04/1075763704.db2.gz HRYPCKNJOPMOAH-LLVKDONJSA-N -1 2 389.420 -1.239 20 0 GAADLM NS(=O)(=O)[C@@H]1CCC[N@@H+](Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)C1 ZINC001581905985 1075838094 /nfs/dbraw/zinc/83/80/94/1075838094.db2.gz HXGZGRAVRGYYBU-SECBINFHSA-N -1 2 379.406 -1.132 20 0 GAADLM NS(=O)(=O)[C@@H]1CCC[N@H+](Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)C1 ZINC001581905985 1075838091 /nfs/dbraw/zinc/83/80/91/1075838091.db2.gz HXGZGRAVRGYYBU-SECBINFHSA-N -1 2 379.406 -1.132 20 0 GAADLM NS(=O)(=O)[C@H]1CCC[N@@H+](Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)C1 ZINC001581905986 1075838433 /nfs/dbraw/zinc/83/84/33/1075838433.db2.gz HXGZGRAVRGYYBU-VIFPVBQESA-N -1 2 379.406 -1.132 20 0 GAADLM NS(=O)(=O)[C@H]1CCC[N@H+](Cc2cc(=O)n3[n-]cc(-c4nnn[n-]4)c3n2)C1 ZINC001581905986 1075838428 /nfs/dbraw/zinc/83/84/28/1075838428.db2.gz HXGZGRAVRGYYBU-VIFPVBQESA-N -1 2 379.406 -1.132 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)[C@H]1CCc2c[nH]nc2C1 ZINC001582350216 1075940132 /nfs/dbraw/zinc/94/01/32/1075940132.db2.gz RYPSMPHESUFLJD-GXSJLCMTSA-N -1 2 384.404 -1.504 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)[C@@H]1CCc2c[nH]nc2C1 ZINC001582350217 1075939898 /nfs/dbraw/zinc/93/98/98/1075939898.db2.gz RYPSMPHESUFLJD-KOLCDFICSA-N -1 2 384.404 -1.504 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)[C@@H]1CCc2c[nH]nc2C1 ZINC001582350218 1075940142 /nfs/dbraw/zinc/94/01/42/1075940142.db2.gz RYPSMPHESUFLJD-MWLCHTKSSA-N -1 2 384.404 -1.504 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)[C@H]1CCc2c[nH]nc2C1 ZINC001582350219 1075940000 /nfs/dbraw/zinc/94/00/00/1075940000.db2.gz RYPSMPHESUFLJD-ONGXEEELSA-N -1 2 384.404 -1.504 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)c1cnc2n1CCOC2 ZINC001582350242 1075939990 /nfs/dbraw/zinc/93/99/90/1075939990.db2.gz SNHVSROZDFTWCN-SECBINFHSA-N -1 2 386.376 -1.992 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nnn[n-]2)n1)c1cnc2n1CCOC2 ZINC001582350242 1075939987 /nfs/dbraw/zinc/93/99/87/1075939987.db2.gz SNHVSROZDFTWCN-SECBINFHSA-N -1 2 386.376 -1.992 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)c1cnc2n1CCOC2 ZINC001582350243 1075939947 /nfs/dbraw/zinc/93/99/47/1075939947.db2.gz SNHVSROZDFTWCN-VIFPVBQESA-N -1 2 386.376 -1.992 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nnn[n-]2)n1)c1cnc2n1CCOC2 ZINC001582350243 1075939943 /nfs/dbraw/zinc/93/99/43/1075939943.db2.gz SNHVSROZDFTWCN-VIFPVBQESA-N -1 2 386.376 -1.992 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)c1cnc(C2CC2)nc1 ZINC001582350256 1075939972 /nfs/dbraw/zinc/93/99/72/1075939972.db2.gz TUFOPHBJSMHUQW-LLVKDONJSA-N -1 2 382.388 -1.051 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nnn[n-]2)n1)c1cnc(C2CC2)nc1 ZINC001582350256 1075939969 /nfs/dbraw/zinc/93/99/69/1075939969.db2.gz TUFOPHBJSMHUQW-LLVKDONJSA-N -1 2 382.388 -1.051 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)c1cnc(C2CC2)nc1 ZINC001582350257 1075939909 /nfs/dbraw/zinc/93/99/09/1075939909.db2.gz TUFOPHBJSMHUQW-NSHDSACASA-N -1 2 382.388 -1.051 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nnn[n-]2)n1)c1cnc(C2CC2)nc1 ZINC001582350257 1075939906 /nfs/dbraw/zinc/93/99/06/1075939906.db2.gz TUFOPHBJSMHUQW-NSHDSACASA-N -1 2 382.388 -1.051 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)c1cnn2c1CCCC2 ZINC001582350268 1075940074 /nfs/dbraw/zinc/94/00/74/1075940074.db2.gz TZKQENYXAUZCOP-JTQLQIEISA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nnn[n-]2)n1)c1cnn2c1CCCC2 ZINC001582350268 1075940065 /nfs/dbraw/zinc/94/00/65/1075940065.db2.gz TZKQENYXAUZCOP-JTQLQIEISA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)c1cnn2c1CCCC2 ZINC001582350269 1075940044 /nfs/dbraw/zinc/94/00/44/1075940044.db2.gz TZKQENYXAUZCOP-SNVBAGLBSA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nnn[n-]2)n1)c1cnn2c1CCCC2 ZINC001582350269 1075940037 /nfs/dbraw/zinc/94/00/37/1075940037.db2.gz TZKQENYXAUZCOP-SNVBAGLBSA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)c1cn2c(n1)CCCC2 ZINC001582350286 1075940025 /nfs/dbraw/zinc/94/00/25/1075940025.db2.gz UKGALIHUUPNGLL-JTQLQIEISA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nnn[n-]2)n1)c1cn2c(n1)CCCC2 ZINC001582350286 1075940017 /nfs/dbraw/zinc/94/00/17/1075940017.db2.gz UKGALIHUUPNGLL-JTQLQIEISA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)c1cn2c(n1)CCCC2 ZINC001582350287 1075939959 /nfs/dbraw/zinc/93/99/59/1075939959.db2.gz UKGALIHUUPNGLL-SNVBAGLBSA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nnn[n-]2)n1)c1cn2c(n1)CCCC2 ZINC001582350287 1075939952 /nfs/dbraw/zinc/93/99/52/1075939952.db2.gz UKGALIHUUPNGLL-SNVBAGLBSA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)c1cc2n(n1)CCCC2 ZINC001582350320 1075939934 /nfs/dbraw/zinc/93/99/34/1075939934.db2.gz VKNCTNSLTLYADX-JTQLQIEISA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@@H](CO)Nc1ccnc(-c2nnn[n-]2)n1)c1cc2n(n1)CCCC2 ZINC001582350320 1075939930 /nfs/dbraw/zinc/93/99/30/1075939930.db2.gz VKNCTNSLTLYADX-JTQLQIEISA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nn[n-]n2)n1)c1cc2n(n1)CCCC2 ZINC001582350321 1075940108 /nfs/dbraw/zinc/94/01/08/1075940108.db2.gz VKNCTNSLTLYADX-SNVBAGLBSA-N -1 2 384.404 -1.186 20 0 GAADLM O=C(NC[C@H](CO)Nc1ccnc(-c2nnn[n-]2)n1)c1cc2n(n1)CCCC2 ZINC001582350321 1075940099 /nfs/dbraw/zinc/94/00/99/1075940099.db2.gz VKNCTNSLTLYADX-SNVBAGLBSA-N -1 2 384.404 -1.186 20 0 GAADLM O=S(=O)(NCCn1cnc(-c2nn[n-]n2)n1)c1nc[nH]c1Br ZINC001582794853 1076048646 /nfs/dbraw/zinc/04/86/46/1076048646.db2.gz BAVSMJCKBPOIIU-UHFFFAOYSA-N -1 2 389.199 -1.078 20 0 GAADLM CC(C)Cn1[n-]c(CC(=O)NCCNc2ccnc(-c3nn[nH]n3)n2)cc1=O ZINC001589665163 1076071512 /nfs/dbraw/zinc/07/15/12/1076071512.db2.gz QEZJQTYFQNXSBQ-UHFFFAOYSA-N -1 2 386.420 -1.005 20 0 GAADLM O=C(Cn1cncn1)N[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C[C@H]1O ZINC001592942119 1076219861 /nfs/dbraw/zinc/21/98/61/1076219861.db2.gz OIOGXQMCZTXEEX-GHMZBOCLSA-N -1 2 375.418 -1.119 20 0 GAADLM O=C(Cn1cncn1)N[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)s2)C[C@@H]1O ZINC001592942120 1076219770 /nfs/dbraw/zinc/21/97/70/1076219770.db2.gz OIOGXQMCZTXEEX-MNOVXSKESA-N -1 2 375.418 -1.119 20 0 GAADLM CN(CCNC(=O)CCn1cc[nH]c(=O)c1=O)c1ccnc(-c2nn[n-]n2)n1 ZINC001604764711 1076315034 /nfs/dbraw/zinc/31/50/34/1076315034.db2.gz HIAXDSLAGQMRBU-UHFFFAOYSA-N -1 2 386.376 -1.851 20 0 GAADLM O=C(Cn1cc(-c2nnn[n-]2)c(=O)[nH]c1=O)NCCN1CCC2(C1)OCCO2 ZINC001606615005 1076381106 /nfs/dbraw/zinc/38/11/06/1076381106.db2.gz CMKYZQXAFLCNJW-UHFFFAOYSA-N -1 2 392.376 -2.306 20 0 GAADLM O=C(Cn1cc(-c2nn[n-]n2)c(=O)[nH]c1=O)N[C@@H]1CCN(CC(F)(F)F)C1 ZINC001606615013 1076381080 /nfs/dbraw/zinc/38/10/80/1076381080.db2.gz CZYYKAUKIIKUTO-SSDOTTSWSA-N -1 2 388.310 -1.118 20 0 GAADLM O=C(Cn1cc(-c2nn[n-]n2)c(=O)[nH]c1=O)N[C@H]1CCN(CC(F)(F)F)C1 ZINC001606615014 1076381093 /nfs/dbraw/zinc/38/10/93/1076381093.db2.gz CZYYKAUKIIKUTO-ZETCQYMHSA-N -1 2 388.310 -1.118 20 0 GAADLM O=C(Cn1cc(-c2nnn[n-]2)c(=O)[nH]c1=O)NCCN1C[C@H]2CC[C@@H](C1)O2 ZINC001606615107 1076381134 /nfs/dbraw/zinc/38/11/34/1076381134.db2.gz GWNFYACOAKNWCB-AOOOYVTPSA-N -1 2 376.377 -1.892 20 0 GAADLM O=C(Cn1cc(-c2nn[n-]n2)c(=O)[nH]c1=O)NCCCOC[C@@H]1CCOC1 ZINC001606615110 1076381155 /nfs/dbraw/zinc/38/11/55/1076381155.db2.gz GXWNEAXMCDPCCV-JTQLQIEISA-N -1 2 379.377 -1.312 20 0 GAADLM O=C(Cn1cc(-c2nn[n-]n2)c(=O)[nH]c1=O)NCCCOC[C@H]1CCOC1 ZINC001606615111 1076381195 /nfs/dbraw/zinc/38/11/95/1076381195.db2.gz GXWNEAXMCDPCCV-SNVBAGLBSA-N -1 2 379.377 -1.312 20 0 GAADLM O=C(Cn1cc(-c2nn[n-]n2)c(=O)[nH]c1=O)NC1CC(NCC(F)(F)F)C1 ZINC001606615112 1076381185 /nfs/dbraw/zinc/38/11/85/1076381185.db2.gz HFQURKFUHYLAMZ-UHFFFAOYSA-N -1 2 388.310 -1.072 20 0 GAADLM O=C(Cn1cc(-c2nn[n-]n2)c(=O)[nH]c1=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC001606615155 1076381113 /nfs/dbraw/zinc/38/11/13/1076381113.db2.gz ISGYAJJNZLEBGM-SECBINFHSA-N -1 2 395.401 -1.693 20 0 GAADLM O=C(Cn1cc(-c2nn[n-]n2)c(=O)[nH]c1=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC001606615156 1076381164 /nfs/dbraw/zinc/38/11/64/1076381164.db2.gz ISGYAJJNZLEBGM-VIFPVBQESA-N -1 2 395.401 -1.693 20 0 GAADLM O=C(Cn1cc(-c2nn[n-]n2)c(=O)[nH]c1=O)NCC1(OCCO)CCCCC1 ZINC001606615184 1076381174 /nfs/dbraw/zinc/38/11/74/1076381174.db2.gz KCJJXJAEGZXSSX-UHFFFAOYSA-N -1 2 393.404 -1.043 20 0 GAADLM O=C(Cn1cc(-c2nn[n-]n2)c(=O)[nH]c1=O)N1CCN(c2nccs2)CC1 ZINC001606615211 1076381102 /nfs/dbraw/zinc/38/11/02/1076381102.db2.gz KRLWCMNWTQVOFH-UHFFFAOYSA-N -1 2 389.401 -1.066 20 0 GAADLM O=C(Cn1cc(-c2nn[n-]n2)c(=O)[nH]c1=O)NCCC(=O)N1CCOCC1 ZINC001606615221 1076381141 /nfs/dbraw/zinc/38/11/41/1076381141.db2.gz KZZWTULXNWOGGU-UHFFFAOYSA-N -1 2 378.349 -2.506 20 0 GAADLM O=C(Cn1c(=O)c(-c2nn[n-]n2)cn(CCO)c1=O)Nc1ccc(Cl)nc1 ZINC001606615278 1076381123 /nfs/dbraw/zinc/38/11/23/1076381123.db2.gz MTLRMSGGYQHTPV-UHFFFAOYSA-N -1 2 392.763 -1.131 20 0 GAADLM