smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C(=O)N2CCCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 ZINC000005042374 204105913 /nfs/dbraw/zinc/10/59/13/204105913.db2.gz BTFQNUOIVXQJJR-UHFFFAOYSA-N 0 0 377.466 1.508 3 0 GDAFRN Cn1c(=O)[nH]c(N2CCC(O)CC2)c(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000006188047 204170369 /nfs/dbraw/zinc/17/03/69/204170369.db2.gz MVYASLDUNKBHIB-UHFFFAOYSA-N 0 0 383.370 1.644 1 0 GDAFRN CC(=O)N[C@H]1[C@@H](O)[C@@H]2O[C@@H](c3ccco3)OC[C@@H]2O[C@@H]1Oc1cccc(C)c1 ZINC000012378275 204401767 /nfs/dbraw/zinc/40/17/67/204401767.db2.gz RWVHBPUBMHLDDW-GTYQWKCWSA-N 0 0 389.404 1.672 1 0 GDAFRN CC(=O)O[C@@H]1[C@@H](OC(C)=O)CO[C@@H](n2ccc3ccccc32)[C@H]1OC(C)=O ZINC000013116383 204480945 /nfs/dbraw/zinc/48/09/45/204480945.db2.gz WUXBRHMRVLRHAA-ZSYWTGECSA-N 0 0 375.377 1.965 1 0 GDAFRN C[C@@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)CC(C)(C)C)C(=O)C(F)(F)F ZINC000013775866 204512970 /nfs/dbraw/zinc/51/29/70/204512970.db2.gz RYPQAUZMNUNAKO-ZJUUUORDSA-N 0 0 381.395 1.022 1 0 GDAFRN CC(C)C[C@@H](NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(=O)C(N)=O ZINC000026289481 204841172 /nfs/dbraw/zinc/84/11/72/204841172.db2.gz IECBICSWLZZLJC-GFOMBABLSA-N 0 0 399.491 1.524 1 0 GDAFRN CC(=O)N1CCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc2C1(C)C ZINC000036519892 205017566 /nfs/dbraw/zinc/01/75/66/205017566.db2.gz YMYKBPMPQKAKDN-UHFFFAOYSA-N 0 0 388.399 1.115 1 0 GDAFRN COc1c(C)c2c(c(O)c1C/C=C(\C)C[N@H+](C)CCP(=O)([O-])O)C(=O)OC2 ZINC000040566883 205067949 /nfs/dbraw/zinc/06/79/49/205067949.db2.gz XAEYBURIKPZWDA-VZUCSPMQSA-N 0 0 399.380 1.978 1 0 GDAFRN COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)CCCCCCO ZINC000049125134 205126949 /nfs/dbraw/zinc/12/69/49/205126949.db2.gz ACZUDLUAQIKBJD-XPGWFJOJSA-N 0 0 385.501 1.843 1 0 GDAFRN COc1ccc(CN2CCc3cc(OS(N)(=O)=O)c(OC)cc3C2)cc1 ZINC000084671458 205397210 /nfs/dbraw/zinc/39/72/10/205397210.db2.gz KEVLEJHEDXHHBP-UHFFFAOYSA-N 0 0 378.450 1.844 1 0 GDAFRN Nc1nc2ccc(-c3cncc(S(=O)(=O)NCc4ccccc4)c3)cn2n1 ZINC000084669285 205397490 /nfs/dbraw/zinc/39/74/90/205397490.db2.gz JDIHUGWPWSWLOX-UHFFFAOYSA-N 0 0 380.433 1.852 1 0 GDAFRN CCOC(=O)CN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 ZINC000103221026 205643650 /nfs/dbraw/zinc/64/36/50/205643650.db2.gz KPUFYMFRQUIXIG-UHFFFAOYSA-N 0 0 397.863 1.771 1 0 GDAFRN CCOC(=O)[P@@](=O)(OCC)OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1 ZINC000169348016 205830282 /nfs/dbraw/zinc/83/02/82/205830282.db2.gz OZNNUWDMOCGYCD-GAEICERVSA-N 0 0 388.313 1.701 1 0 GDAFRN COc1ccc(C(=O)N2CCN(c3nn4nnnc4c4ccccc43)CC2)cc1 ZINC000169312462 136197186 /nfs/dbraw/zinc/19/71/86/136197186.db2.gz LEAWUPGRDOBUHG-UHFFFAOYSA-N 0 0 389.419 1.644 1 0 GDAFRN CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000064527442 222072562 /nfs/dbraw/zinc/07/25/62/222072562.db2.gz IHEGXBNRSJYZGG-HOTGVXAUSA-N 0 0 389.427 1.776 1 0 GDAFRN CN1C(=N)N[C@]2(C1=O)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12 ZINC000103253312 222494635 /nfs/dbraw/zinc/49/46/35/222494635.db2.gz DWEUDIDNAOSEBW-AKCHCHLHSA-N 0 0 382.395 1.667 1 0 GDAFRN COC(=O)c1cn(NC(=O)[C@H]2COc3ccccc3O2)c(=O)c2ccccc12 ZINC000003630900 204016880 /nfs/dbraw/zinc/01/68/80/204016880.db2.gz UWTGCCSAQRNOBN-QGZVFWFLSA-N 0 0 380.356 1.698 3 0 GDAFRN O[C@@H]1CO[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000003923174 204021368 /nfs/dbraw/zinc/02/13/68/204021368.db2.gz OOAVDXDURLPULP-GWOFURMSSA-N 0 0 398.040 1.717 1 0 GDAFRN Cc1nc2n(n1)-c1nnc(CCCC(=O)NC[C@@H]3CCCO3)n1-c1ccccc1-2 ZINC000004906255 204090045 /nfs/dbraw/zinc/09/00/45/204090045.db2.gz YHAJFFUJYOZBSF-AWEZNQCLSA-N 0 0 393.451 1.755 1 0 GDAFRN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000004436317 204045292 /nfs/dbraw/zinc/04/52/92/204045292.db2.gz ZZXHZVKGUYRZKM-UXLLHSPISA-N 0 0 387.546 1.216 1 0 GDAFRN CN(C)S(=O)(=O)N1CCC(n2c3ncccc3nc2C(F)(F)F)CC1 ZINC000008599335 204280753 /nfs/dbraw/zinc/28/07/53/204280753.db2.gz FXZAJWHAQGPNAJ-UHFFFAOYSA-N 0 0 377.392 1.893 1 0 GDAFRN CC(=O)O[C@H]1CCCN(C(C)=O)[C@@H]1CC(=O)Cn1cnc2ccccc2c1=O ZINC000026576120 204846076 /nfs/dbraw/zinc/84/60/76/204846076.db2.gz LIVHHEISXZEVMF-MOPGFXCFSA-N 0 0 385.420 1.298 1 0 GDAFRN CO[C@@H]1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC(=O)C/C=C\[C@H]1C)O2 ZINC000034148943 204969676 /nfs/dbraw/zinc/96/96/76/204969676.db2.gz MSXOTBYEAAYXMV-WOQVZJPPSA-N 0 0 394.464 1.951 1 0 GDAFRN CC1(C)C=C(C(=O)NCCCNC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])C(C)(C)[NH2+]1 ZINC000040639962 205067367 /nfs/dbraw/zinc/06/73/67/205067367.db2.gz NWFZGYDIBCKBAR-UONOGXRCSA-N 0 0 377.485 1.363 1 0 GDAFRN O=C(NCCc1c[nH]c2ccc3c(c12)CCNC3=O)N1CCCNC(F)(F)C1 ZINC000043080436 205081261 /nfs/dbraw/zinc/08/12/61/205081261.db2.gz ISKNTZZOIHSDKZ-UHFFFAOYSA-N 0 0 391.422 1.594 1 0 GDAFRN COC[C@@H](NC(C)=O)C(=O)NCc1ccc(I)cc1 ZINC000045257979 205094125 /nfs/dbraw/zinc/09/41/25/205094125.db2.gz ULXQVKABLWOAGQ-GFCCVEGCSA-N 0 0 376.194 1.059 1 0 GDAFRN OC[C@H]1O[C@H](n2c(Br)nc3c2ccc(Cl)c3Cl)[C@H](O)[C@@H]1O ZINC000049785871 205129743 /nfs/dbraw/zinc/12/97/43/205129743.db2.gz ZBKSXWJBJSGOJT-JBRWXDEYSA-N 0 0 398.040 1.717 1 0 GDAFRN Cn1c2[nH]c(-c3cccc(NC(=O)c4ccccc4)c3)nc2c(=O)n(C)c1=O ZINC000073197884 205354788 /nfs/dbraw/zinc/35/47/88/205354788.db2.gz VNMCXVCQRRKBKH-UHFFFAOYSA-N 0 0 375.388 1.880 1 0 GDAFRN COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2CN1C ZINC000073219013 205356247 /nfs/dbraw/zinc/35/62/47/205356247.db2.gz CPLBCSOCTXPFIW-FXCLAUTBSA-N 0 0 391.427 1.902 1 0 GDAFRN Cn1c(-c2ccc(NC(=O)c3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000082151516 205390322 /nfs/dbraw/zinc/39/03/22/205390322.db2.gz ZMOPRHMQOFJZMP-UHFFFAOYSA-N 0 0 389.415 1.890 1 0 GDAFRN O=C(NCc1ccco1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nonc32)C1 ZINC000002499003 206212132 /nfs/dbraw/zinc/21/21/32/206212132.db2.gz RTAIKKNPIZCXMR-GFCCVEGCSA-N 0 0 390.421 1.533 3 0 GDAFRN O=C1C[C@H](c2cccc(Cl)c2)C(=O)N1CN1CCN(c2ncccn2)CC1 ZINC000103155732 136190762 /nfs/dbraw/zinc/19/07/62/136190762.db2.gz GIHIOVUJFYRAGZ-MRXNPFEDSA-N 0 0 385.855 1.752 1 0 GDAFRN O=C(CN1CCN(c2ccccc2)CC1)N1CCc2cccc3c2[C@@H]1CNC3=O ZINC000043178849 581101148 /nfs/dbraw/zinc/10/11/48/581101148.db2.gz ZBARAZMYBWKCDU-FQEVSTJZSA-N 0 0 390.487 1.678 1 0 GDAFRN COc1cc([C@@H](O)[C@@H](CO)Oc2ccc(CCCO)cc2OC)ccc1O ZINC000033831801 291110142 /nfs/dbraw/zinc/11/01/42/291110142.db2.gz DBIKJXXBCAHHMC-WOJBJXKFSA-N 0 0 378.421 1.808 1 0 biogenic,in-vitro GDAFRN O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)N1CCC2(CC1)OCCO2 ZINC000004110994 204027635 /nfs/dbraw/zinc/02/76/35/204027635.db2.gz OMJMGUCMGPLKJO-UHFFFAOYSA-N 0 0 397.353 1.781 3 0 GDAFRN CCCCN(CC(=O)NC(C)(C)C)C(=O)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000004935092 204093152 /nfs/dbraw/zinc/09/31/52/204093152.db2.gz DWHVCNJFEBRFFA-UHFFFAOYSA-N 0 0 391.468 1.940 3 0 GDAFRN CCOCCCNC(=O)[C@H]1CCCN(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)C1 ZINC000006155154 204168781 /nfs/dbraw/zinc/16/87/81/204168781.db2.gz DLLICXMSBIWYPJ-BBWFWOEESA-N 0 0 389.562 1.464 1 0 GDAFRN Cc1c(N2C[C@H]3[NH2+]CCO[C@H]3C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000006520984 204182353 /nfs/dbraw/zinc/18/23/53/204182353.db2.gz ITAYDTXYGHMORV-CVEARBPZSA-N 0 0 387.411 1.500 1 0 GDAFRN CCOc1cccc(-c2ccc(C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])o2)c1 ZINC000028707119 204880445 /nfs/dbraw/zinc/88/04/45/204880445.db2.gz SHKAGBVGDWCHGH-CQSZACIVSA-N 0 0 388.424 1.792 1 0 GDAFRN CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc2c1=O ZINC000035950897 205000657 /nfs/dbraw/zinc/00/06/57/205000657.db2.gz HLVHKOZLWGYNBY-UHFFFAOYSA-N 0 0 388.327 1.002 1 0 GDAFRN COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CCS(=O)(=O)[O-])CC1 ZINC000043071215 205082326 /nfs/dbraw/zinc/08/23/26/205082326.db2.gz PTWAQDHDQATUSM-UHFFFAOYSA-N 0 0 391.877 1.013 1 0 GDAFRN CN[P@@]1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1 ZINC000049588945 205127994 /nfs/dbraw/zinc/12/79/94/205127994.db2.gz ABJJLHFLYXSYFL-UHFFFAOYSA-N 0 0 375.298 1.636 1 0 GDAFRN COCCS(=O)(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)OC ZINC000061944734 205184646 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CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccc(OC)c1 ZINC000000799512 570223910 /nfs/dbraw/zinc/22/39/10/570223910.db2.gz JCWWYVLGFJQWIC-AXVVYFOYSA-N 0 0 378.421 1.861 1 0 GDAFRN COc1cc(-c2c(C(=O)c3ccc(O)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c32)ccc1O ZINC000014687350 203794121 /nfs/dbraw/zinc/79/41/21/203794121.db2.gz AVGCGIZEHNWZLG-UHFFFAOYSA-N 0 0 393.355 1.862 1 0 GDAFRN CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCCC3)cc2c1 ZINC000004537587 204050606 /nfs/dbraw/zinc/05/06/06/204050606.db2.gz YUXCOINHQQSSSN-SFHVURJKSA-N 0 0 398.467 1.745 1 0 GDAFRN CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 ZINC000005042400 204105806 /nfs/dbraw/zinc/10/58/06/204105806.db2.gz XWZMPZFEKASPMM-UHFFFAOYSA-N 0 0 395.481 1.038 3 0 aggregator GDAFRN CCCn1cnnc1CNC(=O)[C@@H]1CCC(=O)N(CCc2cccc(F)c2)C1 ZINC000012075930 204370992 /nfs/dbraw/zinc/37/09/92/204370992.db2.gz KHSVWFKAOACPET-MRXNPFEDSA-N 0 0 387.459 1.925 3 0 GDAFRN CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)Nc2ccc(C(C)=O)cc2)[C@@H]3C1=O ZINC000013131690 204482323 /nfs/dbraw/zinc/48/23/23/204482323.db2.gz LEEGAMGSKLQPRO-VZRKHXGSSA-N 0 0 398.415 1.173 1 0 GDAFRN C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2nccs2)C[C@@H]1[NH3+] ZINC000027636440 204860299 /nfs/dbraw/zinc/86/02/99/204860299.db2.gz LJTFCPZUDZKSSE-PELKAZGASA-N 0 0 389.412 1.463 1 0 GDAFRN O=C1O[C@@H](n2cc(F)c(=O)n([C@H]3OC(=O)c4ccccc43)c2=O)c2ccccc21 ZINC000028232535 204870004 /nfs/dbraw/zinc/87/00/04/204870004.db2.gz FLFCKLBEYBTOMV-SJORKVTESA-N 0 0 394.314 1.584 1 0 GDAFRN COc1cccc(CN2CCc3cc(OS(N)(=O)=O)c(OC)cc3C2)c1 ZINC000058650889 205177231 /nfs/dbraw/zinc/17/72/31/205177231.db2.gz BNHMNJHBVHWFAX-UHFFFAOYSA-N 0 0 378.450 1.844 1 0 in-vitro GDAFRN COCCNc1cc(Cn2c3cc(C(F)(F)F)nc(N)c3[nH]c2=O)ccn1 ZINC000072124825 205307771 /nfs/dbraw/zinc/30/77/71/205307771.db2.gz AFPBHYVFUHMLHL-UHFFFAOYSA-N 0 0 382.346 1.827 1 0 GDAFRN O=C1c2cc3c(cc2O[C@H]2CCCN12)C(=O)N(CCn1cc(Cl)cn1)CO3 ZINC000072174871 205317151 /nfs/dbraw/zinc/31/71/51/205317151.db2.gz 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CC(=O)NCCc1nc(-c2c(C)ncc3c2CCN(c2cnccn2)C3)no1 ZINC000020362912 534465218 /nfs/dbraw/zinc/46/52/18/534465218.db2.gz JLQWOUDLBYHNFE-UHFFFAOYSA-N 0 0 379.424 1.471 1 0 GDAFRN COc1cc(C[C@@H](CO)[C@](O)(CO)Cc2ccc(O)c(OC)c2)ccc1O ZINC000001866533 571681744 /nfs/dbraw/zinc/68/17/44/571681744.db2.gz INPPVVSEQRZCLJ-MGPUTAFESA-N 0 0 378.421 1.232 1 0 endogenous,in-man GDAFRN COc1c2c(cc3c1[C@@]1(CO)Cc4cc5c(cc4CN1CC3)OCO5)OCO2 ZINC000033829921 291109731 /nfs/dbraw/zinc/10/97/31/291109731.db2.gz ODORZBJGKOVJDO-NRFANRHFSA-N 0 0 383.400 1.955 1 0 biogenic,in-vitro GDAFRN O=C(OC[C@]1(O)C=C[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O)c1ccccc1 ZINC000095912687 291111954 /nfs/dbraw/zinc/11/19/54/291111954.db2.gz PCFGXGDGOLIQTE-TWFHAPMSSA-N 0 0 384.384 1.092 1 0 endogenous,in-man GDAFRN C[C@@H]1C[C@H](C[C@](C)(O)[C@@H](O)COc2ccc3ccc(=O)oc3c2O)OC1=O ZINC000095912020 291111047 /nfs/dbraw/zinc/11/10/47/291111047.db2.gz OPJWLDXATYWXSA-XMBOCPKFSA-N 0 0 378.377 1.331 1 0 biogenic,in-vitro GDAFRN 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386.356 1.449 1 0 GDAFRN Cc1cc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)ccc1Br ZINC000015943708 221353801 /nfs/dbraw/zinc/35/38/01/221353801.db2.gz SMDIUXVJFQUFEB-UHFFFAOYSA-N 0 0 387.259 1.740 3 0 GDAFRN OC([C@@H]1O[C@@H](c2ccccc2)OC[C@@H]1O)[C@H]1O[C@H](c2ccccc2)OC[C@@H]1O ZINC000016891495 221373696 /nfs/dbraw/zinc/37/36/96/221373696.db2.gz CRZDEJKBLBCLAU-HHFOZRSSSA-N 0 0 388.416 1.298 1 0 GDAFRN O=C1O[C@@H](CO)[C@@H]2COc3cc(-c4ccc(N5CCOCC5=O)nc4)ccc3N12 ZINC000095584468 136182280 /nfs/dbraw/zinc/18/22/80/136182280.db2.gz HQLDTSVJQLYNQS-RDJZCZTQSA-N 0 0 397.387 1.190 1 0 GDAFRN O=C1C[C@@H](c2ccc(Cl)cc2)C(=O)N1CN1CCN(c2ncccn2)CC1 ZINC000103155033 136190753 /nfs/dbraw/zinc/19/07/53/136190753.db2.gz DDVQMWQVUODBJM-INIZCTEOSA-N 0 0 385.855 1.752 1 0 GDAFRN O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000020760054 136202967 /nfs/dbraw/zinc/20/29/67/136202967.db2.gz IEQXHRZBWNYEBP-BZUPMSHVSA-N 0 0 399.878 1.796 1 0 GDAFRN 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221175902 /nfs/dbraw/zinc/17/59/02/221175902.db2.gz ISMKMCWQQAANQQ-UHFFFAOYSA-N 0 0 386.419 1.772 1 0 GDAFRN CC(=O)N[C@@H]1[C@@H](O)[C@@H]2O[C@@H](c3ccco3)OC[C@@H]2O[C@@H]1Oc1cccc(C)c1 ZINC000012378274 221185970 /nfs/dbraw/zinc/18/59/70/221185970.db2.gz RWVHBPUBMHLDDW-SFUSBHMVSA-N 0 0 389.404 1.672 1 0 GDAFRN CC(=O)N[C@H]1[C@@H](O)[C@@H]2O[C@@H](c3ccco3)OC[C@@H]2O[C@@H]1Oc1ccccc1C ZINC000013151330 221262544 /nfs/dbraw/zinc/26/25/44/221262544.db2.gz DVYRBYQAUMVQFF-GTYQWKCWSA-N 0 0 389.404 1.672 1 0 GDAFRN CC(=O)N[C@@H]1[C@@H](O)[C@@H]2O[C@@H](c3ccco3)OC[C@@H]2O[C@@H]1Oc1ccccc1C ZINC000013151329 221263352 /nfs/dbraw/zinc/26/33/52/221263352.db2.gz DVYRBYQAUMVQFF-SFUSBHMVSA-N 0 0 389.404 1.672 1 0 GDAFRN CN(C)C(=O)[C@@H](NC(=O)[C@@H](CN(O)C=O)c1ccc(Cl)cc1)C(C)(C)C ZINC000013537022 221271350 /nfs/dbraw/zinc/27/13/50/221271350.db2.gz ZTVUXYPLQFQEQD-LSDHHAIUSA-N 0 0 383.876 1.890 1 0 GDAFRN COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1OC ZINC000013763604 221288399 /nfs/dbraw/zinc/28/83/99/221288399.db2.gz FHINKGTXICEXAI-UHFFFAOYSA-N 0 0 376.390 1.861 1 0 GDAFRN CC(C)[C@H](NC(=O)CNc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819334 221291034 /nfs/dbraw/zinc/29/10/34/221291034.db2.gz ZYWFKPCNVPPHDB-LRQRDZAKSA-N 0 0 399.447 1.143 1 0 GDAFRN C[C@H]1CCCCN1CCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000015786764 221346018 /nfs/dbraw/zinc/34/60/18/221346018.db2.gz PDAAJNDDBVPPTE-AWEZNQCLSA-N 0 0 392.481 1.648 1 0 GDAFRN COc1cc(-c2cnc(N)c(N3CCC(C(N)=O)CC3)n2)cc(OC)c1OC ZINC000064436973 136156617 /nfs/dbraw/zinc/15/66/17/136156617.db2.gz CRKNYDXBTAQIBZ-UHFFFAOYSA-N 0 0 387.440 1.453 1 0 GDAFRN Nc1cc(Cl)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1 ZINC000084596868 136174939 /nfs/dbraw/zinc/17/49/39/136174939.db2.gz JKVGJGBIUVYAIV-UHFFFAOYSA-N 0 0 376.848 1.447 1 0 GDAFRN C[C@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(-c4nccs4)c3n2)C[C@]1(C)[NH3+] ZINC000026246821 221637890 /nfs/dbraw/zinc/63/78/90/221637890.db2.gz GPEOCKIUICCPFZ-YPMLDQLKSA-N 0 0 385.449 1.714 1 0 GDAFRN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000028466127 221677703 /nfs/dbraw/zinc/67/77/03/221677703.db2.gz YTILBRIUASDGBL-BZSNNMDCSA-N 0 0 391.512 1.703 1 0 GDAFRN COc1ccc2c(c1)nnn2C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049808454 222002733 /nfs/dbraw/zinc/00/27/33/222002733.db2.gz JWXWUCDQBFASHF-SFHVURJKSA-N 0 0 386.362 1.898 1 0 GDAFRN CC(=O)NCCNC(=O)[C@]1(C)Cc2c(nccc2-c2cccc(NC(C)=O)c2)O1 ZINC000061906052 222062432 /nfs/dbraw/zinc/06/24/32/222062432.db2.gz BZWUKRGJKLUZHB-NRFANRHFSA-N 0 0 396.447 1.653 3 0 GDAFRN CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(C(F)(F)F)c(C(F)(F)F)n4[C@@H]3C[C@]21O ZINC000169326234 222534884 /nfs/dbraw/zinc/53/48/84/222534884.db2.gz GUPKMVJDDDTSCO-GYAIJENASA-N 0 0 398.263 1.295 1 0 GDAFRN COc1ccccc1N1CCN([C@H]2c3nnnn3-c3ccccc3NC2=O)CC1 ZINC000095602335 537070869 /nfs/dbraw/zinc/07/08/69/537070869.db2.gz NHRGBFQCHMLSQZ-SFHVURJKSA-N 0 0 391.435 1.486 3 0 GDAFRN