smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N(CCO)C3)O2 ZINC000013367869 562985820 /nfs/dbraw/zinc/98/58/20/562985820.db2.gz ZHECNBLIOXZXBL-FVFQVNOOSA-N -1 3 429.557 3.247 1 0 IGAFHM CCCc1nc(CO)n2nc(C)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737993 563002766 /nfs/dbraw/zinc/00/27/66/563002766.db2.gz PHBBPNFSCLBPLB-UHFFFAOYSA-N -1 3 440.511 3.315 1 0 IGAFHM CCCc1nc(CO)n2nc(C)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737993 563002768 /nfs/dbraw/zinc/00/27/68/563002768.db2.gz PHBBPNFSCLBPLB-UHFFFAOYSA-N -1 3 440.511 3.315 1 0 IGAFHM [O-]c1cc(O)c(Br)cc1-c1noc2ccc(NCCN3CCOCC3)cc21 ZINC000014974443 563016811 /nfs/dbraw/zinc/01/68/11/563016811.db2.gz ZYDLLQQSZLGFKF-UHFFFAOYSA-N -1 3 434.290 3.413 1 0 IGAFHM CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc([N-]S(C)(=O)=O)c23)C1(C)C ZINC000014975848 563016887 /nfs/dbraw/zinc/01/68/87/563016887.db2.gz IMVPJCWCKUNHSI-UHFFFAOYSA-N -1 3 447.601 3.210 1 0 IGAFHM COc1ccc(C(c2ccc(OC)cc2)[S@](=O)CCN2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000028902794 563069246 /nfs/dbraw/zinc/06/92/46/563069246.db2.gz DLBMGJDSMCTQQN-QTEAWJPNSA-N -1 3 431.554 3.339 1 0 IGAFHM C[C@@H]1NCCn2cc(-c3c(F)cc4c(c3OC(F)F)N(C3CC3)C[C@H](C(=O)[O-])C4=O)cc21 ZINC000045298595 563128857 /nfs/dbraw/zinc/12/88/57/563128857.db2.gz WYONJDRKEQVPHY-HZMBPMFUSA-N -1 3 449.429 3.426 1 0 IGAFHM COc1c(-c2cc3n(c2)C[C@H](C)N[C@@H]3C)c(F)cc2c1N(C1CC1)C[C@@H](C(=O)[O-])C2=O ZINC000045300968 563129232 /nfs/dbraw/zinc/12/92/32/563129232.db2.gz QVKCBGXEESWGAC-HWWQOWPSSA-N -1 3 427.476 3.221 1 0 IGAFHM CC(C)CC1=C([O-])N(COC(=O)CCc2ccccc2)S(=O)(=O)N1Cc1ccccc1 ZINC000058583243 563145255 /nfs/dbraw/zinc/14/52/55/563145255.db2.gz BKAYDBIJZLVKMQ-NRFANRHFSA-N -1 3 444.553 3.124 1 0 IGAFHM Cc1cn2c(-c3cn[nH]c3)cnc2c([N-]c2cc(CN3CCOCC34CCC4)ns2)n1 ZINC000064527800 563154684 /nfs/dbraw/zinc/15/46/84/563154684.db2.gz UEEGLCWSBGVADM-UHFFFAOYSA-N -1 3 436.545 3.383 1 0 IGAFHM Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N([O-])C=O)CCCCCC2)CC1 ZINC000071282178 563161516 /nfs/dbraw/zinc/16/15/16/563161516.db2.gz DTSDNCVLJXFMRH-UHFFFAOYSA-N -1 3 441.594 3.206 1 0 IGAFHM Cc1ccccc1Cn1nnc2c1nc([C@@H]1CCCN(C(=O)c3ccc(F)cc3)C1)[n-]c2=O ZINC000008611585 562958692 /nfs/dbraw/zinc/95/86/92/562958692.db2.gz NOLAIFFHFWRPFY-GOSISDBHSA-N -1 3 446.486 3.030 1 0 IGAFHM CCn1c2nc(NC3CCCC3)n(Cc3ccc([O-])c(Cl)c3)c2c(=O)n(CC)c1=O ZINC000013860294 563012513 /nfs/dbraw/zinc/01/25/13/563012513.db2.gz XJSVOIWTZIUMFA-UHFFFAOYSA-N -1 3 431.924 3.161 1 0 IGAFHM CCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[n-]2)cc1 ZINC000028885317 563068044 /nfs/dbraw/zinc/06/80/44/563068044.db2.gz ADNLDCNKXXQYRA-UHFFFAOYSA-N -1 3 427.468 3.404 1 0 IGAFHM CCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nn[n-]n2)cc1 ZINC000028885317 563068045 /nfs/dbraw/zinc/06/80/45/563068045.db2.gz ADNLDCNKXXQYRA-UHFFFAOYSA-N -1 3 427.468 3.404 1 0 IGAFHM O=S(=O)(Cc1cccc(Cl)c1Cl)c1nc2cc(N3CCNCC3)c(F)cc2[n-]1 ZINC000029050429 563072980 /nfs/dbraw/zinc/07/29/80/563072980.db2.gz DRYTYYZFPGOGGU-UHFFFAOYSA-N -1 3 443.331 3.392 1 0 IGAFHM O=S(=O)(Cc1cccc(Cl)c1Cl)c1nc2cc(F)c(N3CCNCC3)cc2[n-]1 ZINC000029050429 563072979 /nfs/dbraw/zinc/07/29/79/563072979.db2.gz DRYTYYZFPGOGGU-UHFFFAOYSA-N -1 3 443.331 3.392 1 0 IGAFHM CC[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CCN1 ZINC000032016744 563084018 /nfs/dbraw/zinc/08/40/18/563084018.db2.gz GKEQCPSVAHRKLP-CYBMUJFWSA-N -1 3 431.414 3.294 1 0 IGAFHM CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc([N-]c4cnccn4)s3)c2)CC1 ZINC000036184861 563091773 /nfs/dbraw/zinc/09/17/73/563091773.db2.gz ZKHQLWLCSPCQIW-UHFFFAOYSA-N -1 3 440.554 3.132 1 0 IGAFHM CN1CCN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(-c5ccco5)cc43)cc2)CC1 ZINC000040422976 563102451 /nfs/dbraw/zinc/10/24/51/563102451.db2.gz UNXJXKSCRLPFCR-JWGURIENSA-N -1 3 428.492 3.421 1 0 IGAFHM Cc1ccc(NC(=O)c2[n-]cnc2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000061958695 563151905 /nfs/dbraw/zinc/15/19/05/563151905.db2.gz OUTMYFXVLINGNJ-UHFFFAOYSA-N -1 3 427.505 3.100 3 0 IGAFHM Cc1ccc(NC(=O)c2nc[n-]c2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000061958695 563151906 /nfs/dbraw/zinc/15/19/06/563151906.db2.gz OUTMYFXVLINGNJ-UHFFFAOYSA-N -1 3 427.505 3.100 3 0 IGAFHM COC[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O ZINC000013471940 562987887 /nfs/dbraw/zinc/98/78/87/562987887.db2.gz DFIPAYGHEIHLSB-ZDUSSCGKSA-N -1 3 449.403 3.014 1 0 IGAFHM CCN1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(Br)c1OC ZINC000026160354 563029182 /nfs/dbraw/zinc/02/91/82/563029182.db2.gz JNFBCMWINGLNPB-VIFPVBQESA-N -1 3 436.144 3.140 1 0 IGAFHM O=S1(=O)[N-]C2(CCN(CCc3ccc(Cl)cc3)CC2)Nc2cc(F)cc(F)c21 ZINC000024905975 563027359 /nfs/dbraw/zinc/02/73/59/563027359.db2.gz DLHHHBONHYKLOR-UHFFFAOYSA-N -1 3 427.904 3.357 1 0 IGAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCOc1ccccc1 ZINC000026657928 563034901 /nfs/dbraw/zinc/03/49/01/563034901.db2.gz KUUIAEGTCZAGKP-KRWDZBQOSA-N -1 3 445.324 3.378 1 0 IGAFHM O=C([O-])c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)[C@@H](c1ccc(F)cc1)S2 ZINC000027525967 563043274 /nfs/dbraw/zinc/04/32/74/563043274.db2.gz GDHCLNWKEUXYPH-LJQANCHMSA-N -1 3 429.448 3.040 1 0 IGAFHM C[C@@H]1NCCn2cc(-c3ccc4c(c3OC(F)F)N(C3CC3)C[C@H](C(=O)[O-])C4=O)cc21 ZINC000045300680 563129119 /nfs/dbraw/zinc/12/91/19/563129119.db2.gz CGMMFXNMEFVXNL-ZBEGNZNMSA-N -1 3 431.439 3.287 1 0 IGAFHM Cc1ccccc1Cn1nnc2c1nc([C@H]1CCCN(C(=O)c3ccc(F)cc3)C1)[n-]c2=O ZINC000008611587 562958709 /nfs/dbraw/zinc/95/87/09/562958709.db2.gz NOLAIFFHFWRPFY-SFHVURJKSA-N -1 3 446.486 3.030 1 0 IGAFHM O=C(Cc1c(F)ccc([N-]S(=O)(=O)Cc2ccccc2)c1F)NCc1ccncc1 ZINC000013527405 562991803 /nfs/dbraw/zinc/99/18/03/562991803.db2.gz JJIYSOTZFHZHQI-UHFFFAOYSA-N -1 3 431.464 3.161 1 0 IGAFHM CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1n[n-]cc1C(=O)OCC ZINC000013559136 562993673 /nfs/dbraw/zinc/99/36/73/562993673.db2.gz WJDGWVSEUIRGAL-HNNXBMFYSA-N -1 3 438.525 3.060 1 0 IGAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1CC(=O)c1ccccc1 ZINC000026655330 563034795 /nfs/dbraw/zinc/03/47/95/563034795.db2.gz XNBZPUTXDSDWAO-KRWDZBQOSA-N -1 3 443.308 3.182 1 0 IGAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCOc1ccccc1 ZINC000026657922 563034904 /nfs/dbraw/zinc/03/49/04/563034904.db2.gz KUUIAEGTCZAGKP-QGZVFWFLSA-N -1 3 445.324 3.378 1 0 IGAFHM COc1ccc([N-]S(=O)(=O)c2ccccc2Br)cc1N1CCN(C)CC1 ZINC000045302742 563129591 /nfs/dbraw/zinc/12/95/91/563129591.db2.gz SJMBDQZKEQESDI-UHFFFAOYSA-N -1 3 440.363 3.010 1 0 IGAFHM COc1cc(NC(=O)c2[n-]cnc2C(N)=O)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000061949452 563151850 /nfs/dbraw/zinc/15/18/50/563151850.db2.gz GGZVCUKMAATQIX-UHFFFAOYSA-N -1 3 447.373 3.041 3 0 IGAFHM COc1cc(NC(=O)c2nc[n-]c2C(N)=O)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000061949452 563151851 /nfs/dbraw/zinc/15/18/51/563151851.db2.gz GGZVCUKMAATQIX-UHFFFAOYSA-N -1 3 447.373 3.041 3 0 IGAFHM CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)[N-][C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000061958863 563151910 /nfs/dbraw/zinc/15/19/10/563151910.db2.gz BKTUEKAILNBVIQ-MRXNPFEDSA-N -1 3 430.404 3.137 3 0 IGAFHM O=C1OCC2=C1[C@@H](c1cc(Br)cc(Br)c1[O-])c1c[nH]nc1N2 ZINC000071280634 563161460 /nfs/dbraw/zinc/16/14/60/563161460.db2.gz HEWOOYRHTDFCIG-JTQLQIEISA-N -1 3 427.052 3.009 1 0 IGAFHM CN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)[O-])C3)cc2)s1 ZINC000095563374 563182914 /nfs/dbraw/zinc/18/29/14/563182914.db2.gz SXZWLQJVHZTMHK-UHFFFAOYSA-N -1 3 426.473 3.137 1 0 IGAFHM CC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3ccc(Cl)cc3)c(=O)c2[O-])CC1 ZINC000096173250 563195897 /nfs/dbraw/zinc/19/58/97/563195897.db2.gz UPJZLOCUUOIMNC-UHFFFAOYSA-N -1 3 433.936 3.308 1 0 IGAFHM CCOP(=O)(OCC)[C@@](C)(CC)NC1=NC(=O)[N-]C(C(F)(F)F)(C(F)(F)F)N1 ZINC000001643711 562923616 /nfs/dbraw/zinc/92/36/16/562923616.db2.gz BGMLAPJXCULMRW-JTQLQIEISA-N -1 3 442.297 3.458 1 0 IGAFHM CCCc1nc(C)n2nc(N)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003786591 562937901 /nfs/dbraw/zinc/93/79/01/562937901.db2.gz BTXRCULRNOINGZ-UHFFFAOYSA-N -1 3 425.500 3.405 1 0 IGAFHM CCCc1nc(C)n2nc(N)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003786591 562937902 /nfs/dbraw/zinc/93/79/02/562937902.db2.gz BTXRCULRNOINGZ-UHFFFAOYSA-N -1 3 425.500 3.405 1 0 IGAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2c1nnn2C ZINC000029477831 563080951 /nfs/dbraw/zinc/08/09/51/563080951.db2.gz KKSNCFMVYUFKBT-UHFFFAOYSA-N -1 3 440.515 3.412 1 0 IGAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2c1nnn2C ZINC000029477831 563080953 /nfs/dbraw/zinc/08/09/53/563080953.db2.gz KKSNCFMVYUFKBT-UHFFFAOYSA-N -1 3 440.515 3.412 1 0 IGAFHM CC(=O)N(C)c1cccc(Nc2nc(NCCc3cccs3)ncc2-c2nnn[n-]2)c1 ZINC000040918841 563111944 /nfs/dbraw/zinc/11/19/44/563111944.db2.gz GZIRZWYLRVDXGD-UHFFFAOYSA-N -1 3 435.517 3.099 1 0 IGAFHM CC(=O)N(C)c1cccc(Nc2nc(NCCc3cccs3)ncc2-c2nn[n-]n2)c1 ZINC000040918841 563111945 /nfs/dbraw/zinc/11/19/45/563111945.db2.gz GZIRZWYLRVDXGD-UHFFFAOYSA-N -1 3 435.517 3.099 1 0 IGAFHM Cc1ccc(CC(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)CC2)cc1 ZINC000012467642 562982209 /nfs/dbraw/zinc/98/22/09/562982209.db2.gz BWBPECUOWNZSOD-UHFFFAOYSA-N -1 3 442.523 3.232 1 0 IGAFHM CCn1cc2c(n1)nc([N-]C(=O)Nc1ccc3c(c1)OCO3)n1nc(-c3ccco3)nc21 ZINC000013472336 562987978 /nfs/dbraw/zinc/98/79/78/562987978.db2.gz FVFSYIHQKDNCSO-UHFFFAOYSA-N -1 3 432.400 3.127 1 0 IGAFHM CCCc1nc(C)n2c(nn(C)c2=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737983 563002665 /nfs/dbraw/zinc/00/26/65/563002665.db2.gz CJCGCOGXWYIGGD-UHFFFAOYSA-N -1 3 440.511 3.127 1 0 IGAFHM CCCc1nc(C)n2c(nn(C)c2=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737983 563002667 /nfs/dbraw/zinc/00/26/67/563002667.db2.gz CJCGCOGXWYIGGD-UHFFFAOYSA-N -1 3 440.511 3.127 1 0 IGAFHM COC(=S)[N-]C[C@H]1CN(c2ccc(Oc3ccc(NC(C)=O)cc3)c(F)c2)C(=O)O1 ZINC000028375334 563053947 /nfs/dbraw/zinc/05/39/47/563053947.db2.gz APZRFPFARXPIAE-INIZCTEOSA-N -1 3 433.461 3.423 1 0 IGAFHM COc1ccc2c(c1)c(CC(=O)[N-]OCCCO)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028862892 563066958 /nfs/dbraw/zinc/06/69/58/563066958.db2.gz IKHHVQRHKWOTPI-UHFFFAOYSA-N -1 3 430.888 3.273 1 0 IGAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(=NC(=O)C2CC2)s1 ZINC000029246533 563077223 /nfs/dbraw/zinc/07/72/23/563077223.db2.gz XUBZZUYYDOTEOD-FCQUAONHSA-N -1 3 431.525 3.240 1 0 IGAFHM CCc1nn(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(=NC(=O)C2CC2)s1 ZINC000029246533 563077225 /nfs/dbraw/zinc/07/72/25/563077225.db2.gz XUBZZUYYDOTEOD-FCQUAONHSA-N -1 3 431.525 3.240 1 0 IGAFHM C[C@H]1Cn2cc(-c3ccc4c(c3OC(F)F)N(C3CC3)C[C@H](C(=O)[O-])C4=O)cc2CN1 ZINC000045257022 563127397 /nfs/dbraw/zinc/12/73/97/563127397.db2.gz FGXDJMUYYHVSTF-GTNSWQLSSA-N -1 3 431.439 3.114 1 0 IGAFHM COC(=O)n1[n-]c(=O)c(-c2ccc(OC)c(OC)c2)c1-c1cc(OC)c(OC)cc1OC ZINC000049113308 563138589 /nfs/dbraw/zinc/13/85/89/563138589.db2.gz COCDDZYQNWYSEY-UHFFFAOYSA-N -1 3 444.440 3.168 1 0 IGAFHM CC(C)(C)OC(=O)N1CCN(C(=O)c2nc[n-]c2C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000061958686 563151843 /nfs/dbraw/zinc/15/18/43/563151843.db2.gz LPDBRQHOFDNNIO-UHFFFAOYSA-N -1 3 433.896 3.008 3 0 IGAFHM CC(C)(C)OC(=O)N1CCN(C(=O)c2[n-]cnc2C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000061958686 563151844 /nfs/dbraw/zinc/15/18/44/563151844.db2.gz LPDBRQHOFDNNIO-UHFFFAOYSA-N -1 3 433.896 3.008 3 0 IGAFHM Cc1ccc([N-]S(=O)(=O)Cc2nnc(CS(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000064564931 563156408 /nfs/dbraw/zinc/15/64/08/563156408.db2.gz JZOYKVZUFZCAPO-UHFFFAOYSA-N -1 3 437.568 3.071 1 0 IGAFHM COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC[C@H](c3nnn[n-]3)C2)n1 ZINC000066101183 563158254 /nfs/dbraw/zinc/15/82/54/563158254.db2.gz WIPUKXPYAIVMNH-ZDUSSCGKSA-N -1 3 449.346 3.344 1 0 IGAFHM COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC[C@H](c3nn[n-]n3)C2)n1 ZINC000066101183 563158255 /nfs/dbraw/zinc/15/82/55/563158255.db2.gz WIPUKXPYAIVMNH-ZDUSSCGKSA-N -1 3 449.346 3.344 1 0 IGAFHM COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC[C@@H](c3nnn[n-]3)C2)n1 ZINC000066101186 563158262 /nfs/dbraw/zinc/15/82/62/563158262.db2.gz WIPUKXPYAIVMNH-CYBMUJFWSA-N -1 3 449.346 3.344 1 0 IGAFHM COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC[C@@H](c3nn[n-]n3)C2)n1 ZINC000066101186 563158263 /nfs/dbraw/zinc/15/82/63/563158263.db2.gz WIPUKXPYAIVMNH-CYBMUJFWSA-N -1 3 449.346 3.344 1 0 IGAFHM COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(=O)c-3c([O-])c2OC)cc1N(C)C ZINC000066101631 563158395 /nfs/dbraw/zinc/15/83/95/563158395.db2.gz JSAFTXURJJRXTD-UHFFFAOYSA-N -1 3 431.441 3.275 1 0 IGAFHM COc1ccc(-c2oc3c(OC)c(OC)c(OC)c([O-])c3c(=O)c2OC)cc1N(C)C ZINC000066101631 563158396 /nfs/dbraw/zinc/15/83/96/563158396.db2.gz JSAFTXURJJRXTD-UHFFFAOYSA-N -1 3 431.441 3.275 1 0 IGAFHM C[C@@H](c1nc2c(cnn2C2CCOCC2)c(=O)[n-]1)N1CC(Oc2ccc(F)c(Cl)c2)C1 ZINC000095579803 563187107 /nfs/dbraw/zinc/18/71/07/563187107.db2.gz RPQPNGLFYHFUKB-LBPRGKRZSA-N -1 3 447.898 3.088 1 0 IGAFHM CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nnn[n-]3)CC[C@H]2CN1 ZINC000013645814 562998711 /nfs/dbraw/zinc/99/87/11/562998711.db2.gz KQDBQKHPLFHNIW-NYUBLWNDSA-N -1 3 426.565 3.405 1 0 IGAFHM CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](Nc3ccccc3-c3nn[n-]n3)CC[C@H]2CN1 ZINC000013645814 562998713 /nfs/dbraw/zinc/99/87/13/562998713.db2.gz KQDBQKHPLFHNIW-NYUBLWNDSA-N -1 3 426.565 3.405 1 0 IGAFHM CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccccc2)ccc1[O-] ZINC000026822066 563036979 /nfs/dbraw/zinc/03/69/79/563036979.db2.gz GTHURDNXWAMVPK-NFBKMPQASA-N -1 3 426.538 3.371 1 0 IGAFHM Cc1ccc(NC(=O)c2[n-]cnc2C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1 ZINC000036387749 563094687 /nfs/dbraw/zinc/09/46/87/563094687.db2.gz DHFKBCKWSPZADS-UHFFFAOYSA-N -1 3 429.521 3.395 3 0 IGAFHM Cc1ccc(NC(=O)c2nc[n-]c2C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1 ZINC000036387749 563094689 /nfs/dbraw/zinc/09/46/89/563094689.db2.gz DHFKBCKWSPZADS-UHFFFAOYSA-N -1 3 429.521 3.395 3 0 IGAFHM CN(C)c1nc2nc(-c3ccco3)nn2c([N-]C(=O)C(c2ccccc2)c2ccccc2)n1 ZINC000053276767 563141740 /nfs/dbraw/zinc/14/17/40/563141740.db2.gz SBBSNIXRGIGYMZ-UHFFFAOYSA-N -1 3 439.479 3.616 1 0 IGAFHM C[C@@H](C(=O)NCc1ccc(Br)cc1)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000073224044 563170959 /nfs/dbraw/zinc/17/09/59/563170959.db2.gz JKMIMEQWJAPXHW-LLVKDONJSA-N -1 3 429.311 3.380 1 0 IGAFHM CCOC([O-])=NC(=O)CN(C)C(=O)c1c(F)ccc2c1ccc(OC)c2C(F)(F)F ZINC000002006563 562925575 /nfs/dbraw/zinc/92/55/75/562925575.db2.gz UIZVTOZQUJILIQ-UHFFFAOYSA-N -1 3 430.354 3.351 1 0 IGAFHM CCOC(=O)[N-]C(=O)CN(C)C(=O)c1c(F)ccc2c1ccc(OC)c2C(F)(F)F ZINC000002006563 562925576 /nfs/dbraw/zinc/92/55/76/562925576.db2.gz UIZVTOZQUJILIQ-UHFFFAOYSA-N -1 3 430.354 3.351 1 0 IGAFHM Cc1c(C(=O)[N-]c2c(F)cccc2F)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12 ZINC000002922350 562930523 /nfs/dbraw/zinc/93/05/23/562930523.db2.gz KMEJKAFEPIFWRI-UHFFFAOYSA-N -1 3 446.479 3.309 3 0 IGAFHM CCNc1c2c(nn1C)nc([N-]C(=O)Nc1ccc(OC)cc1)n1nc(-c3ccco3)nc21 ZINC000013493998 562991013 /nfs/dbraw/zinc/99/10/13/562991013.db2.gz HVOOLKXFKGSNFT-UHFFFAOYSA-N -1 3 447.459 3.355 1 0 IGAFHM Cc1c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c(=O)c1C(=O)[O-] ZINC000013641563 562998409 /nfs/dbraw/zinc/99/84/09/562998409.db2.gz QTLFLVQRLMPSOF-UHFFFAOYSA-N -1 3 448.527 3.066 1 0 IGAFHM Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-])N1CCCCC1 ZINC000013802622 563007960 /nfs/dbraw/zinc/00/79/60/563007960.db2.gz QMMIRGCJXAXRAM-ZEQRLZLVSA-N -1 3 436.552 3.444 1 0 IGAFHM O=C([O-])c1c2n(c3cc(N4CCNCC4)c(F)cc3c1=O)[C@H](c1ccccc1F)S2 ZINC000027524851 563043179 /nfs/dbraw/zinc/04/31/79/563043179.db2.gz LSLQLOXETFSCKH-IBGZPJMESA-N -1 3 429.448 3.040 1 0 IGAFHM CC(C)(C)OC(=O)N1CCC(NC(=O)c2nc[n-]c2C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000036387741 563094628 /nfs/dbraw/zinc/09/46/28/563094628.db2.gz FIQRZDQFUYKLMI-UHFFFAOYSA-N -1 3 447.923 3.445 3 0 IGAFHM CC(C)(C)OC(=O)N1CCC(NC(=O)c2[n-]cnc2C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000036387741 563094629 /nfs/dbraw/zinc/09/46/29/563094629.db2.gz FIQRZDQFUYKLMI-UHFFFAOYSA-N -1 3 447.923 3.445 3 0 IGAFHM CC(C)(C)OC(=O)N1CCC(NC(=O)c2nc[n-]c2C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036387740 563094653 /nfs/dbraw/zinc/09/46/53/563094653.db2.gz URVBPHTYWFMQQY-UHFFFAOYSA-N -1 3 447.923 3.445 3 0 IGAFHM CC(C)(C)OC(=O)N1CCC(NC(=O)c2[n-]cnc2C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036387740 563094654 /nfs/dbraw/zinc/09/46/54/563094654.db2.gz URVBPHTYWFMQQY-UHFFFAOYSA-N -1 3 447.923 3.445 3 0 IGAFHM C[C@@H](OC(=O)c1[n-]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 ZINC000061958682 563151826 /nfs/dbraw/zinc/15/18/26/563151826.db2.gz JOLKYCVJYRIEKT-OAHLLOKOSA-N -1 3 428.489 3.021 3 0 IGAFHM C[C@@H](OC(=O)c1nc[n-]c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 ZINC000061958682 563151827 /nfs/dbraw/zinc/15/18/27/563151827.db2.gz JOLKYCVJYRIEKT-OAHLLOKOSA-N -1 3 428.489 3.021 3 0 IGAFHM O=C1[N-]C(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2cccc(Oc3ccccc3)c2)N1 ZINC000062224959 563152150 /nfs/dbraw/zinc/15/21/50/563152150.db2.gz ZQEAQUSWNZXSRY-DEOSSOPVSA-N -1 3 431.423 3.309 1 0 IGAFHM CCS(=O)(=O)[N-]c1ccc(-c2nnc(SCC(=O)c3cccc(OC)c3)o2)cc1 ZINC000001329728 562921313 /nfs/dbraw/zinc/92/13/13/562921313.db2.gz DIJBSYDYBGOZNS-UHFFFAOYSA-N -1 3 433.511 3.482 3 0 IGAFHM O=C(c1ccco1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[n-]2)CC1 ZINC000015987579 563020674 /nfs/dbraw/zinc/02/06/74/563020674.db2.gz SWBFGZWURRBTLQ-UHFFFAOYSA-N -1 3 438.875 3.241 1 0 IGAFHM CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)ccc1[O-] ZINC000026822056 563036899 /nfs/dbraw/zinc/03/68/99/563036899.db2.gz GTHURDNXWAMVPK-NZQKXSOJSA-N -1 3 426.538 3.371 1 0 IGAFHM CNC1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2Cl)C1 ZINC000027419333 563042010 /nfs/dbraw/zinc/04/20/10/563042010.db2.gz CXEQJIYVDWZCAG-UHFFFAOYSA-N -1 3 437.805 3.168 1 0 IGAFHM COc1cccc2c1CC[C@@H]1CN(CCn3c([O-])nc4c5ccccc5[nH]c4c3=O)C[C@@H]21 ZINC000034800976 563087320 /nfs/dbraw/zinc/08/73/20/563087320.db2.gz WIRHRVAPDHCAEN-DNVCBOLYSA-N -1 3 430.508 3.254 1 0 IGAFHM CN1CCN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(N5CCCCC5)cc43)cc2)CC1 ZINC000040938845 563113189 /nfs/dbraw/zinc/11/31/89/563113189.db2.gz ZKLXKUXSMBWFGK-MOHJPFBDSA-N -1 3 445.567 3.152 1 0 IGAFHM COc1ccc(CCNc2cc(-c3ccc(OC)c(-c4nnn[n-]4)c3)nc(OC)n2)cc1 ZINC000066102739 563158551 /nfs/dbraw/zinc/15/85/51/563158551.db2.gz XVKNAKDNRLOTHB-UHFFFAOYSA-N -1 3 433.472 3.004 1 0 IGAFHM COc1ccc(CCNc2cc(-c3ccc(OC)c(-c4nn[n-]n4)c3)nc(OC)n2)cc1 ZINC000066102739 563158552 /nfs/dbraw/zinc/15/85/52/563158552.db2.gz XVKNAKDNRLOTHB-UHFFFAOYSA-N -1 3 433.472 3.004 1 0 IGAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(N)c1 ZINC000026652908 563034686 /nfs/dbraw/zinc/03/46/86/563034686.db2.gz YNQUJYRDYTVQDN-INIZCTEOSA-N -1 3 430.313 3.081 1 0 IGAFHM O=C([C@@H]([N-]S(=O)(=O)c1cccs1)c1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000004057240 562941268 /nfs/dbraw/zinc/94/12/68/562941268.db2.gz PVZJYXXPEOJTDW-NRFANRHFSA-N -1 3 441.578 3.117 3 0 aggregator IGAFHM CC(C)(C)[C@H]1C(=O)C(C2=NS(=O)(=O)c3ccccc3[N-]2)C(=O)N1Cc1ccccc1 ZINC000005992953 562945584 /nfs/dbraw/zinc/94/55/84/562945584.db2.gz WZZNOPQMGHCWKR-LJQANCHMSA-N -1 3 425.510 3.469 1 0 IGAFHM CCCc1nc(C)n2nc(CO)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737998 563002817 /nfs/dbraw/zinc/00/28/17/563002817.db2.gz FDZSLDFTMQSCSF-UHFFFAOYSA-N -1 3 440.511 3.315 1 0 IGAFHM CCCc1nc(C)n2nc(CO)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737998 563002818 /nfs/dbraw/zinc/00/28/18/563002818.db2.gz FDZSLDFTMQSCSF-UHFFFAOYSA-N -1 3 440.511 3.315 1 0 IGAFHM COc1cccc2c1CC[C@H]1CN(CCn3c([O-])nc4c5ccccc5[nH]c4c3=O)C[C@@H]21 ZINC000013807862 563008727 /nfs/dbraw/zinc/00/87/27/563008727.db2.gz WIRHRVAPDHCAEN-HNAYVOBHSA-N -1 3 430.508 3.254 1 0 IGAFHM CCOc1nc2c(n1Cc1ccc([O-])c(Cl)c1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N21 ZINC000028265307 563052449 /nfs/dbraw/zinc/05/24/49/563052449.db2.gz UAJQAVJNONLDIT-CABCVRRESA-N -1 3 429.908 3.262 1 0 IGAFHM Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1[n-]cnc1C(N)=O ZINC000036388607 563094855 /nfs/dbraw/zinc/09/48/55/563094855.db2.gz SOXWFUFODIFODE-UHFFFAOYSA-N -1 3 431.374 3.340 3 0 IGAFHM Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1nc[n-]c1C(N)=O ZINC000036388607 563094856 /nfs/dbraw/zinc/09/48/56/563094856.db2.gz SOXWFUFODIFODE-UHFFFAOYSA-N -1 3 431.374 3.340 3 0 IGAFHM O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(C[C@@H](O)CO)c1cc2-c1ccccc1Cl ZINC000038800338 563098262 /nfs/dbraw/zinc/09/82/62/563098262.db2.gz UTNPHCAOJSTUCO-GFCCVEGCSA-N -1 3 436.851 3.057 1 0 IGAFHM O=C([N-]c1ccn(CCCN2CCN(c3ccccc3)CC2)c(=O)n1)OCc1ccccc1 ZINC000061922398 563149408 /nfs/dbraw/zinc/14/94/08/563149408.db2.gz UWZQBAJOGQTUKT-UHFFFAOYSA-N -1 3 447.539 3.204 3 0 IGAFHM Cc1ccc(N2OC3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3[C@@H]2c2ccc(O)cc2)cc1 ZINC000084671885 563175340 /nfs/dbraw/zinc/17/53/40/563175340.db2.gz VEEJKPSQNNEMBP-FDFHNCONSA-N -1 3 444.443 3.450 1 0 IGAFHM Cn1cc2c(n1)nc([N-]C(=O)Nc1ccc3ccccc3n1)n1nc(-c3ccco3)nc21 ZINC000013683618 563001056 /nfs/dbraw/zinc/00/10/56/563001056.db2.gz GOHBLZKJZRMREF-UHFFFAOYSA-N -1 3 425.412 3.463 1 0 IGAFHM Cc1ccccc1N1CCN(C[C@H](O)c2ccc([O-])c(C(=O)NCC(C)(C)C)c2)CC1 ZINC000027074485 563038995 /nfs/dbraw/zinc/03/89/95/563038995.db2.gz MTCMWLZKYJYVBZ-QHCPKHFHSA-N -1 3 425.573 3.332 1 0 IGAFHM CCCc1cc(S(C)(=O)=O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028253159 563052248 /nfs/dbraw/zinc/05/22/48/563052248.db2.gz FEJVNOVGFBLCRI-UHFFFAOYSA-N -1 3 449.536 3.100 1 0 IGAFHM CCCc1cc(S(C)(=O)=O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028253159 563052249 /nfs/dbraw/zinc/05/22/49/563052249.db2.gz FEJVNOVGFBLCRI-UHFFFAOYSA-N -1 3 449.536 3.100 1 0 IGAFHM CC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1 ZINC000028897070 563068844 /nfs/dbraw/zinc/06/88/44/563068844.db2.gz KWDPLAMGADHVLV-UHFFFAOYSA-N -1 3 430.489 3.453 1 0 IGAFHM CC[C@H](C)[C@H]1C(=O)C(C2=NS(=O)(=O)c3ccccc3[N-]2)C(=O)N1Cc1ccccc1 ZINC000034817394 563087987 /nfs/dbraw/zinc/08/79/87/563087987.db2.gz HQCGBXMJQCNVDM-LIRRHRJNSA-N -1 3 425.510 3.469 1 0 IGAFHM Cc1cccc(NC(=O)c2[n-]cnc2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000036387742 563094650 /nfs/dbraw/zinc/09/46/50/563094650.db2.gz XOENTYLVYGIGJM-UHFFFAOYSA-N -1 3 427.505 3.100 3 0 IGAFHM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000036387742 563094651 /nfs/dbraw/zinc/09/46/51/563094651.db2.gz 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441.538 3.372 1 0 IGAFHM CC(C)(C)OC(=O)N1CCN(C(=O)c2nc[n-]c2C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036387771 563094676 /nfs/dbraw/zinc/09/46/76/563094676.db2.gz DWOOHUXHUBAMHZ-UHFFFAOYSA-N -1 3 433.896 3.008 3 0 IGAFHM CC(C)(C)OC(=O)N1CCN(C(=O)c2[n-]cnc2C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036387771 563094678 /nfs/dbraw/zinc/09/46/78/563094678.db2.gz DWOOHUXHUBAMHZ-UHFFFAOYSA-N -1 3 433.896 3.008 3 0 IGAFHM COc1ccc(-n2nc3c([N-]C(=O)NCc4ccccc4)nc4ccccc4n3c2=O)cc1 ZINC000040938081 563113143 /nfs/dbraw/zinc/11/31/43/563113143.db2.gz BZBPDOMOOAFDFM-UHFFFAOYSA-N -1 3 440.463 3.364 1 0 IGAFHM Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1[n-]cnc1C(N)=O ZINC000061949454 563151823 /nfs/dbraw/zinc/15/18/23/563151823.db2.gz WRVDBBPKKUMBPC-UHFFFAOYSA-N -1 3 431.374 3.340 3 0 IGAFHM Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1nc[n-]c1C(N)=O ZINC000061949454 563151824 /nfs/dbraw/zinc/15/18/24/563151824.db2.gz WRVDBBPKKUMBPC-UHFFFAOYSA-N -1 3 431.374 3.340 3 0 IGAFHM 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ZINC000029056713 563073536 /nfs/dbraw/zinc/07/35/36/563073536.db2.gz AYJZGZZDRNHTDA-UHFFFAOYSA-N -1 3 444.289 3.214 1 0 IGAFHM CCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1[O-])C(=O)OCCCCC ZINC000040565733 563104882 /nfs/dbraw/zinc/10/48/82/563104882.db2.gz HHJNVRGETVTDBT-INIZCTEOSA-N -1 3 438.521 3.141 1 0 IGAFHM C[C@@H]1NCCn2cc(-c3ccc4c(c3OC(F)F)N(C3CC3)C[C@@H](C(=O)[O-])C4=O)cc21 ZINC000045300682 563129096 /nfs/dbraw/zinc/12/90/96/563129096.db2.gz CGMMFXNMEFVXNL-MEDUHNTESA-N -1 3 431.439 3.287 1 0 IGAFHM CC(=O)c1ccc(N2CC[C@H]([N-]S(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1 ZINC000045340247 563132025 /nfs/dbraw/zinc/13/20/25/563132025.db2.gz DNSKKBFCDBILLO-HEWZJLJBSA-N -1 3 442.921 3.439 1 0 IGAFHM CCCN(C)C(=O)CN1C[C@H](c2cccc(OC)c2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760914 563004978 /nfs/dbraw/zinc/00/49/78/563004978.db2.gz SOJFYIBAYMDZOI-JRFVFWCSSA-N -1 3 440.540 3.414 1 0 IGAFHM CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+]C(Cc2ccccc2)Cc2ccccc2)ccc1[O-] ZINC000026819692 563036799 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PFXLKKGAWOLVNE-OAQYLSRUSA-N -1 3 439.512 3.128 1 0 IGAFHM c1ccc2nc(COc3ccc(-c4nnn(CCCCc5nnn[n-]5)n4)cc3)ccc2c1 ZINC000013452680 562987548 /nfs/dbraw/zinc/98/75/48/562987548.db2.gz RRIQWZVDFZMNRL-UHFFFAOYSA-N -1 3 427.472 3.003 1 0 IGAFHM c1ccc2nc(COc3ccc(-c4nnn(CCCCc5nn[n-]n5)n4)cc3)ccc2c1 ZINC000013452680 562987549 /nfs/dbraw/zinc/98/75/49/562987549.db2.gz RRIQWZVDFZMNRL-UHFFFAOYSA-N -1 3 427.472 3.003 1 0 IGAFHM CCCN(C)C(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760913 563005053 /nfs/dbraw/zinc/00/50/53/563005053.db2.gz BVNZXNOMGWQSDJ-JRFVFWCSSA-N -1 3 440.540 3.414 1 0 IGAFHM COC(=O)c1[n-]c(=O)c2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1 ZINC000013863101 563013287 /nfs/dbraw/zinc/01/32/87/563013287.db2.gz VCYNRZGDEXCOND-UHFFFAOYSA-N -1 3 429.425 3.025 1 0 IGAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)ccc1[O-] ZINC000026822051 563036969 /nfs/dbraw/zinc/03/69/69/563036969.db2.gz GTHURDNXWAMVPK-REWPJTCUSA-N -1 3 426.538 3.371 1 0 IGAFHM CCCc1cc([S@@](C)=O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028253305 563052203 /nfs/dbraw/zinc/05/22/03/563052203.db2.gz ORNFQJMFUAJWMO-HKBQPEDESA-N -1 3 433.537 3.434 1 0 IGAFHM CCCc1cc([S@@](C)=O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028253305 563052204 /nfs/dbraw/zinc/05/22/04/563052204.db2.gz ORNFQJMFUAJWMO-HKBQPEDESA-N -1 3 433.537 3.434 1 0 IGAFHM CCCCN(CCCC)c1c(C(N)=O)cc(S(=O)(=O)[N-]c2ccccc2)cc1C(N)=O ZINC000028862776 563066935 /nfs/dbraw/zinc/06/69/35/563066935.db2.gz VUJNXAHKVWSPQN-UHFFFAOYSA-N -1 3 446.573 3.092 1 0 IGAFHM C[C@H]1NCCn2cc(-c3ccc4c(c3OC(F)F)N(C3CC3)C[C@H](C(=O)[O-])C4=O)cc21 ZINC000045257029 563127436 /nfs/dbraw/zinc/12/74/36/563127436.db2.gz CGMMFXNMEFVXNL-BZNIZROVSA-N -1 3 431.439 3.287 1 0 IGAFHM O=C([O-])c1cn(C23CC4CC(CC(C4)C2)C3)c2cc(N3CCNCC3)c(F)cc2c1=O ZINC000049765354 563139327 /nfs/dbraw/zinc/13/93/27/563139327.db2.gz MEHGHGQYFULREY-UHFFFAOYSA-N -1 3 425.504 3.174 1 0 IGAFHM O=c1[n-]n(CCCCN2CCN(c3nsc4ccccc43)CC2)c(=O)c2ccccc12 ZINC000013738138 563002774 /nfs/dbraw/zinc/00/27/74/563002774.db2.gz FNQIJCGHUHTWLH-UHFFFAOYSA-N -1 3 435.553 3.314 1 0 IGAFHM O=C(c1ccc(OCCCN2CC[C@H]([N-]S(=O)(=O)c3ccccc3F)C2)cc1)C1CC1 ZINC000013859883 563012389 /nfs/dbraw/zinc/01/23/89/563012389.db2.gz YFHPQEMWPYAXGG-IBGZPJMESA-N -1 3 446.544 3.240 1 0 IGAFHM CCOP(=O)(OCC)[C@](C)(CC)NC1=NC(=O)[N-]C(C(F)(F)F)(C(F)(F)F)N1 ZINC000017254621 563021921 /nfs/dbraw/zinc/02/19/21/563021921.db2.gz BGMLAPJXCULMRW-SNVBAGLBSA-N -1 3 442.297 3.458 1 0 IGAFHM NC[C@]1(c2ccccc2)CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000027896650 563048179 /nfs/dbraw/zinc/04/81/79/563048179.db2.gz NWEUYWJKWUJMKG-XMMPIXPASA-N -1 3 439.462 3.420 1 0 IGAFHM COc1cc(Nc2ncc3ccn(-c4cccc(-c5nnn[n-]5)c4)c3n2)cc(OC)c1OC ZINC000036348771 563093132 /nfs/dbraw/zinc/09/31/32/563093132.db2.gz QQUSOIMWYLPTFE-UHFFFAOYSA-N -1 3 444.455 3.370 1 0 IGAFHM COc1cc(Nc2ncc3ccn(-c4cccc(-c5nn[n-]n5)c4)c3n2)cc(OC)c1OC ZINC000036348771 563093134 /nfs/dbraw/zinc/09/31/34/563093134.db2.gz QQUSOIMWYLPTFE-UHFFFAOYSA-N -1 3 444.455 3.370 1 0 IGAFHM CCN(CC)c1nc2ccccc2c(NCCNC(=O)c2cc(OC)c([O-])c(OC)c2)n1 ZINC000040465853 563103891 /nfs/dbraw/zinc/10/38/91/563103891.db2.gz PRINOMSJPSUEFE-UHFFFAOYSA-N -1 3 439.516 3.041 1 0 IGAFHM Cc1cnc([N-]c2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)s1 ZINC000043200595 563119339 /nfs/dbraw/zinc/11/93/39/563119339.db2.gz NOLJFJNOWXBGKG-NSHDSACASA-N -1 3 434.476 3.063 1 0 IGAFHM CCCCN1CC2(CN1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=O)CCC2=O ZINC000066101392 563158362 /nfs/dbraw/zinc/15/83/62/563158362.db2.gz RBVVPETZPXUZOD-UHFFFAOYSA-N -1 3 444.539 3.285 1 0 IGAFHM CCCCN1CC2(CN1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=O)CCC2=O ZINC000066101392 563158363 /nfs/dbraw/zinc/15/83/63/563158363.db2.gz RBVVPETZPXUZOD-UHFFFAOYSA-N -1 3 444.539 3.285 1 0 IGAFHM CCOC(=O)[C@@H]1[C@H](c2cccnc2)c2c(=O)oc3ccccc3c2O[C@]1([O-])C(F)(F)F ZINC000095563749 563183004 /nfs/dbraw/zinc/18/30/04/563183004.db2.gz YWAXFLVENYPTCU-IIMJZQEZSA-N 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Cc1cc(C)cc(S(=O)(=O)c2c3cc(Cl)ccc3[nH]c2C(=O)[N-]N2CCOC2=O)c1 ZINC000012354064 562981205 /nfs/dbraw/zinc/98/12/05/562981205.db2.gz QZYLCMUAROOCFB-UHFFFAOYSA-N -1 3 447.900 3.368 1 0 IGAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccccc2)ccc1[O-] ZINC000026822061 563036954 /nfs/dbraw/zinc/03/69/54/563036954.db2.gz GTHURDNXWAMVPK-OFNKIYASSA-N -1 3 426.538 3.371 1 0 IGAFHM O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[n-]2)cc1)Cc1ccccn1 ZINC000049036076 563136352 /nfs/dbraw/zinc/13/63/52/563136352.db2.gz WJFIRXSNUDJHDD-UHFFFAOYSA-N -1 3 440.916 3.306 1 0 IGAFHM O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nn[n-]n2)cc1)Cc1ccccn1 ZINC000049036076 563136353 /nfs/dbraw/zinc/13/63/53/563136353.db2.gz WJFIRXSNUDJHDD-UHFFFAOYSA-N -1 3 440.916 3.306 1 0 IGAFHM