smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2)=C([O-])C=Cc1cc(Cl)cc(Cl)c1 ZINC001342608449 1066600836 /nfs/dbraw/zinc/60/08/36/1066600836.db2.gz WNYYBMQZNRDEQS-VSZDKKFSSA-N -1 3 462.245 4.034 20 30 JIEDHM Cc1csc(C(C#N)=C([O-])c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)n1 ZINC001343315467 1066609211 /nfs/dbraw/zinc/60/92/11/1066609211.db2.gz UMTMPDIBIHPQKN-IBGZPJMESA-N -1 3 472.636 4.107 20 30 JIEDHM N#CC(C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2)=C([O-])C=Cc1cc(Cl)cc(Cl)c1 ZINC001342608285 1066600583 /nfs/dbraw/zinc/60/05/83/1066600583.db2.gz WNYYBMQZNRDEQS-BOPNBLERSA-N -1 3 462.245 4.034 20 30 JIEDHM Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C([O-])=C(C#N)c1nccn1Cc1ccccc1 ZINC001344535344 1066631464 /nfs/dbraw/zinc/63/14/64/1066631464.db2.gz ZBHWGLJXPDEDFM-RDPSFJRHSA-N -1 3 476.602 4.293 20 30 JIEDHM N#CCCCOc1cccc(C=Nn2c(-c3ccc(O)cc3[O-])csc2=NC[C@@H]2CCCO2)c1 ZINC001318177130 1066941072 /nfs/dbraw/zinc/94/10/72/1066941072.db2.gz IFASWFYBIQETIN-NRFANRHFSA-N -1 3 478.574 4.272 20 30 JIEDHM N#CCOc1ccc(NC(=O)c2cc(S(=O)(=O)[N-]Cc3cccnc3)c(Cl)cc2Cl)cc1 ZINC001318191609 1066949874 /nfs/dbraw/zinc/94/98/74/1066949874.db2.gz GISDKVCHVQEUEX-UHFFFAOYSA-N -1 3 491.356 4.022 20 30 JIEDHM CSc1ccc(Cl)c(NC(=O)[C@@H](CC(C)C)/N=C2/[N-]S(=O)(=O)c3ccccc32)c1 ZINC001300713950 1067089211 /nfs/dbraw/zinc/08/92/11/1067089211.db2.gz IUVMOACUTKJGCJ-QGZVFWFLSA-N -1 3 452.001 4.154 20 30 JIEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2N2CCc3ccccc32)ccc1F ZINC001352631510 1067592446 /nfs/dbraw/zinc/59/24/46/1067592446.db2.gz LBCALBUWFOJRKX-UHFFFAOYSA-N -1 3 451.523 4.237 20 30 JIEDHM Cn1cc(C=Nn2c(-c3ccc(O)cc3[O-])csc2=Nc2cccc(Br)c2)cn1 ZINC001317737314 1066657717 /nfs/dbraw/zinc/65/77/17/1066657717.db2.gz PYILTLDPKNOKFY-UHFFFAOYSA-N -1 3 470.352 4.238 20 30 JIEDHM C=CCOC(=O)c1sc([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C(=O)OCC)c1C ZINC001317790869 1066690089 /nfs/dbraw/zinc/69/00/89/1066690089.db2.gz KGLVOFHNZRZVFG-UHFFFAOYSA-N -1 3 452.872 4.390 20 30 JIEDHM O=C(c1ccc([O-])cc1)N1CCN(C(=O)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CC1 ZINC001348898306 1066787257 /nfs/dbraw/zinc/78/72/57/1066787257.db2.gz HCOGBHXOXXREOS-UHFFFAOYSA-N -1 3 478.364 4.280 20 30 JIEDHM CC(=O)Nc1ccc(C=Nn2c(-c3ccc(O)cc3[O-])csc2=NCCc2ccccn2)cc1 ZINC001318156099 1066928654 /nfs/dbraw/zinc/92/86/54/1066928654.db2.gz WEBPICNEFUCONI-UHFFFAOYSA-N -1 3 473.558 4.007 20 30 JIEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2nc(C)c(Cc3ccc(C)cc3)s2)ccc1F ZINC001355141493 1067379719 /nfs/dbraw/zinc/37/97/19/1067379719.db2.gz FHLCAPADIKMSNZ-UHFFFAOYSA-N -1 3 459.568 4.206 20 30 JIEDHM C#CC[C@@]1(C(=O)Nc2cccc(-c3nc(CC)cc(=O)[n-]3)c2)CCCN1C(=O)OC(C)(C)C ZINC001354077826 1068883800 /nfs/dbraw/zinc/88/38/00/1068883800.db2.gz HGNOAKFICKQGMJ-VWLOTQADSA-N -1 3 450.539 4.143 20 30 JIEDHM O=C(c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001348899751 1066787713 /nfs/dbraw/zinc/78/77/13/1066787713.db2.gz QEBHFVZBFPVANV-UHFFFAOYSA-N -1 3 478.364 4.280 20 30 JIEDHM CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)N1CCC(Nc2ccccc2Cl)CC1 ZINC001318116755 1066908081 /nfs/dbraw/zinc/90/80/81/1066908081.db2.gz SPHLSCBLGNOVNG-NRFANRHFSA-N -1 3 489.041 4.040 20 30 JIEDHM COc1ccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2cnn(C(C)(C)C)c2)cn1 ZINC001318294376 1067005584 /nfs/dbraw/zinc/00/55/84/1067005584.db2.gz AUSRHWWGXIXVLN-UHFFFAOYSA-N -1 3 464.551 4.098 20 30 JIEDHM COc1ccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2cccnc2C)cc1OC ZINC001321551766 1067163261 /nfs/dbraw/zinc/16/32/61/1067163261.db2.gz UURPVNNFCDHLGR-UHFFFAOYSA-N -1 3 462.531 4.463 20 30 JIEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2N(C)Cc2ccccc2)ccc1F ZINC001357550757 1067868572 /nfs/dbraw/zinc/86/85/72/1067868572.db2.gz GDBKWWSYGYDEQQ-UHFFFAOYSA-N -1 3 453.539 4.179 20 30 JIEDHM CN(C1CCCCC1)S(=O)(=O)c1ccc(C([O-])=C(C#N)c2nccn2Cc2ccccc2)cc1 ZINC001343982322 1066622008 /nfs/dbraw/zinc/62/20/08/1066622008.db2.gz HLAFPLYYZLWNCN-DEOSSOPVSA-N -1 3 476.602 4.375 20 30 JIEDHM COc1ccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2ccc([N+](=O)[O-])o2)cc1F ZINC001318196429 1066952529 /nfs/dbraw/zinc/95/25/29/1066952529.db2.gz VSSILCUCYVNYKZ-UHFFFAOYSA-N -1 3 470.438 4.391 20 30 JIEDHM N#Cc1ccc(OCc2ccc(C(=O)[N-]c3ncn(Cc4cccc(Br)c4)n3)o2)cc1 ZINC000609060109 1068209658 /nfs/dbraw/zinc/20/96/58/1068209658.db2.gz WVEJGPALGGDZDW-UHFFFAOYSA-N -1 3 478.306 4.385 20 30 JIEDHM CS(=O)(=O)c1ccc(C=Nn2c(-c3ccc(O)cc3[O-])csc2=NCCc2cccs2)cc1 ZINC001317939142 1066798227 /nfs/dbraw/zinc/79/82/27/1066798227.db2.gz LAIFDLKGWKVGQZ-UHFFFAOYSA-N -1 3 499.639 4.118 20 30 JIEDHM COc1ccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2c(C)nn(C)c2C)cc1F ZINC001318191259 1066949417 /nfs/dbraw/zinc/94/94/17/1066949417.db2.gz KNPQQGVYESBFSP-UHFFFAOYSA-N -1 3 467.526 4.240 20 30 JIEDHM C#Cc1cccc(N(Cc2ccco2)C(=O)c2ccc(F)c(S(=O)(=O)[N-]C(C)(C)C)c2)c1 ZINC001358370149 1068076084 /nfs/dbraw/zinc/07/60/84/1068076084.db2.gz HKCLENNTXMMUBK-UHFFFAOYSA-N -1 3 454.523 4.324 20 30 JIEDHM N#Cc1ccc(-c2nnc(N3CCC(C[N-]C(=O)C(F)(F)F)CC3)n2C[C@@H]2CC=CCC2)cc1 ZINC001316530466 1066549836 /nfs/dbraw/zinc/54/98/36/1066549836.db2.gz LCRKIKQNDVQTND-LJQANCHMSA-N -1 3 472.515 4.068 20 30 JIEDHM Cc1cc(COc2ccc(C([O-])=C(C#N)c3nc(N)c4ccccc4n3)cc2Br)on1 ZINC001343293015 1066608604 /nfs/dbraw/zinc/60/86/04/1066608604.db2.gz PTUKWUMGWJKBFC-MRXNPFEDSA-N -1 3 478.306 4.340 20 30 JIEDHM CN(C1CCCCC1)S(=O)(=O)c1ccc(C([O-])=C(C#N)c2nccn2Cc2ccccc2)cc1 ZINC001343982323 1066622185 /nfs/dbraw/zinc/62/21/85/1066622185.db2.gz HLAFPLYYZLWNCN-XMMPIXPASA-N -1 3 476.602 4.375 20 30 JIEDHM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C([O-])=C(C#N)c3nccn3Cc3ccccc3)c2)C1 ZINC001347063368 1066671781 /nfs/dbraw/zinc/67/17/81/1066671781.db2.gz JPWAUHWOFNJGGH-JXALWOEJSA-N -1 3 476.602 4.088 20 30 JIEDHM CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)CCc3c(C)nc[n-]c3=O)sc2C1 ZINC001317811118 1066701969 /nfs/dbraw/zinc/70/19/69/1066701969.db2.gz JEALKNYFBYBJFS-HNNXBMFYSA-N -1 3 470.595 4.079 20 30 JIEDHM [O-]c1cc(O)ccc1-c1csc(=NC[C@H]2CCCO2)n1N=Cc1cnc(-c2ccccc2)nc1 ZINC001317898160 1066768768 /nfs/dbraw/zinc/76/87/68/1066768768.db2.gz TUXUYVUSKGAADU-HXUWFJFHSA-N -1 3 473.558 4.047 20 30 JIEDHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nc(S(C)(=O)=O)ccc3Cl)sc2C1 ZINC001351765728 1067198504 /nfs/dbraw/zinc/19/85/04/1067198504.db2.gz NGXXAINNAGGFIT-LLVKDONJSA-N -1 3 452.001 4.475 20 30 JIEDHM CS(=O)(=O)c1ccc(C=Nn2c(-c3ccc(O)cc3[O-])csc2=NCc2ccc(F)cc2)cc1 ZINC001321841828 1067217370 /nfs/dbraw/zinc/21/73/70/1067217370.db2.gz YNRSGPAYLPSQIM-UHFFFAOYSA-N -1 3 497.573 4.154 20 30 JIEDHM N#Cc1cnn(-c2ccccc2)c1NC(=O)CSc1nnc([N-]c2ccccc2F)s1 ZINC000506640292 1067608866 /nfs/dbraw/zinc/60/88/66/1067608866.db2.gz XAIBAKATVDRMMB-UHFFFAOYSA-N -1 3 451.512 4.209 20 30 JIEDHM N#CC(=C([O-])c1ccc(-n2nccc2-c2ccc(F)cc2)cc1)c1nc(N)nc(Nc2ccccc2)n1 ZINC000619752948 1068351654 /nfs/dbraw/zinc/35/16/54/1068351654.db2.gz KKXGDMAZBGQUHC-JOCHJYFZSA-N -1 3 490.502 4.101 20 30 JIEDHM C=CCCCn1c(-c2cccc(OC(F)F)c2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001359209832 1068991251 /nfs/dbraw/zinc/99/12/51/1068991251.db2.gz AXFZOAQAYABKLI-UHFFFAOYSA-N -1 3 487.473 4.408 20 30 JIEDHM Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C([O-])=C(C#N)c1nccn1Cc1ccccc1 ZINC001344535348 1066631319 /nfs/dbraw/zinc/63/13/19/1066631319.db2.gz ZBHWGLJXPDEDFM-YKSBVNFPSA-N -1 3 476.602 4.293 20 30 JIEDHM Cc1cc(COc2ccc(C([O-])=C(C#N)c3nc(N)c4ccccc4n3)cc2Br)no1 ZINC001344557635 1066633317 /nfs/dbraw/zinc/63/33/17/1066633317.db2.gz KUIJHRQIHSWAGX-MRXNPFEDSA-N -1 3 478.306 4.340 20 30 JIEDHM CCCC[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cc(SC)ccc1Cl ZINC001300713120 1067088040 /nfs/dbraw/zinc/08/80/40/1067088040.db2.gz BAHJSWFRMKFEMI-MRXNPFEDSA-N -1 3 452.001 4.298 20 30 JIEDHM COc1ccc(C=Nn2c(-c3ccc(O)cc3[O-])csc2=NCCc2ccccn2)cc1OC ZINC001318152979 1066926765 /nfs/dbraw/zinc/92/67/65/1066926765.db2.gz BLSFJXWZFGLKDK-UHFFFAOYSA-N -1 3 476.558 4.066 20 30 JIEDHM COCCCN=c1scc(-c2ccc(O)cc2[O-])n1N=Cc1ccc(OC)c(OC)c1Cl ZINC001318336023 1067022201 /nfs/dbraw/zinc/02/22/01/1067022201.db2.gz JANXUZFSBDHCSU-UHFFFAOYSA-N -1 3 477.970 4.118 20 30 JIEDHM C=CC[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(N(C)Cc3ccccc3)cc2)ccc1F ZINC001356296745 1067719016 /nfs/dbraw/zinc/71/90/16/1067719016.db2.gz OGGJZCHJCDHPAW-UHFFFAOYSA-N -1 3 453.539 4.179 20 30 JIEDHM Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C([O-])=C(C#N)c1nccn1Cc1ccccc1 ZINC001344535324 1066631545 /nfs/dbraw/zinc/63/15/45/1066631545.db2.gz ZBHWGLJXPDEDFM-GBXCKJPGSA-N -1 3 476.602 4.293 20 30 JIEDHM CCCOc1c(Br)cc(C([O-])=C(C#N)c2nc(N)c3ccccc3n2)cc1OC ZINC001344540196 1066632583 /nfs/dbraw/zinc/63/25/83/1066632583.db2.gz JHKFGHREKPDNHS-CQSZACIVSA-N -1 3 455.312 4.262 20 30 JIEDHM COc1cccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2ccc([N+](=O)[O-])o2)c1 ZINC001317736996 1066656969 /nfs/dbraw/zinc/65/69/69/1066656969.db2.gz DQFPGWXIBQLDOR-UHFFFAOYSA-N -1 3 452.448 4.252 20 30 JIEDHM COc1ccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2ccc([N+](=O)[O-])o2)cc1 ZINC001317748593 1066664532 /nfs/dbraw/zinc/66/45/32/1066664532.db2.gz UTXWUUUVDMBUHL-UHFFFAOYSA-N -1 3 452.448 4.252 20 30 JIEDHM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C([O-])=C(C#N)c3nccn3Cc3ccccc3)c2)C1 ZINC001347063376 1066671900 /nfs/dbraw/zinc/67/19/00/1066671900.db2.gz JPWAUHWOFNJGGH-YOSAUDMPSA-N -1 3 476.602 4.088 20 30 JIEDHM COc1ccccc1N=c1scc(-c2ccc(O)cc2[O-])n1N=Cc1ccc(S(C)(=O)=O)cc1 ZINC001317921205 1066787783 /nfs/dbraw/zinc/78/77/83/1066787783.db2.gz WJDVUXOHERWLGO-UHFFFAOYSA-N -1 3 495.582 4.155 20 30 JIEDHM COc1ccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2ccc(NC(C)=O)cc2)cn1 ZINC001318314772 1067013392 /nfs/dbraw/zinc/01/33/92/1067013392.db2.gz DQLRBWJXRXSGOB-UHFFFAOYSA-N -1 3 475.530 4.104 20 30 JIEDHM COC[C@@H](C)N=c1scc(-c2ccc(O)cc2[O-])n1N=Cc1ccc(OC)c(OC)c1Cl ZINC001321618282 1067176485 /nfs/dbraw/zinc/17/64/85/1067176485.db2.gz JNLJDJRXZMBLFK-CYBMUJFWSA-N -1 3 477.970 4.116 20 30 JIEDHM C=CCOC(=O)c1sc([N-]C(=O)c2cc(C)c(Br)o2)c(C(=O)OCC)c1C ZINC001353746020 1068542577 /nfs/dbraw/zinc/54/25/77/1068542577.db2.gz FSXSDQZDHSKAFG-UHFFFAOYSA-N -1 3 456.314 4.492 20 30 JIEDHM CC(C)[C@@](C)([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C#N)c1ccc(Br)cc1 ZINC001475196583 1066239008 /nfs/dbraw/zinc/23/90/08/1066239008.db2.gz LXDOAHLKAKZZGR-GOSISDBHSA-N -1 3 452.330 4.079 20 30 JIEDHM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C([O-])=C(C#N)c3nccn3Cc3ccccc3)c2)C1 ZINC001347063373 1066671706 /nfs/dbraw/zinc/67/17/06/1066671706.db2.gz JPWAUHWOFNJGGH-ROKPMTFOSA-N -1 3 476.602 4.088 20 30 JIEDHM N#Cc1ccc(CSc2nnc([N-]C(=O)c3ncccc3OCC(F)(F)F)s2)cc1 ZINC001348148379 1066723563 /nfs/dbraw/zinc/72/35/63/1066723563.db2.gz QWQWVXOUSAJIME-UHFFFAOYSA-N -1 3 451.455 4.290 20 30 JIEDHM CS(=O)(=O)c1ccc(C=Nn2c(-c3ccc(O)cc3[O-])csc2=NC2CCCCC2)cc1 ZINC001317912017 1066781598 /nfs/dbraw/zinc/78/15/98/1066781598.db2.gz PUQGMKDRSFYMDH-UHFFFAOYSA-N -1 3 471.604 4.147 20 30 JIEDHM COc1cc(C=Nn2c(-c3ccc(O)cc3[O-])csc2=NC[C@@H]2CCCO2)ccc1SC ZINC001318044189 1066867954 /nfs/dbraw/zinc/86/79/54/1066867954.db2.gz BILCJIVEPQMHQU-KRWDZBQOSA-N -1 3 471.604 4.320 20 30 JIEDHM N#CCOc1ccc(NC(=O)c2cc(S(=O)(=O)[N-]Cc3ccccn3)c(Cl)cc2Cl)cc1 ZINC001320809706 1067093454 /nfs/dbraw/zinc/09/34/54/1067093454.db2.gz MAXYQQMFWLDIOV-UHFFFAOYSA-N -1 3 491.356 4.022 20 30 JIEDHM Cc1nn(-c2ccc(C([O-])=C(C#N)c3nc(N)c4ccccc4n3)cc2)c(C)c1Br ZINC001343271219 1066606049 /nfs/dbraw/zinc/60/60/49/1066606049.db2.gz CERNLBHTMWZAQL-QGZVFWFLSA-N -1 3 461.323 4.267 20 30 JIEDHM Cc1cc(COc2ccc(C([O-])=C(C#N)c3nc(N)c4ccccc4n3)cc2Br)on1 ZINC001343293014 1066608703 /nfs/dbraw/zinc/60/87/03/1066608703.db2.gz PTUKWUMGWJKBFC-INIZCTEOSA-N -1 3 478.306 4.340 20 30 JIEDHM Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C([O-])=C(C#N)c1nccn1Cc1ccccc1 ZINC001344535339 1066631480 /nfs/dbraw/zinc/63/14/80/1066631480.db2.gz ZBHWGLJXPDEDFM-HYBUGGRVSA-N -1 3 476.602 4.293 20 30 JIEDHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3cccc(Br)c3C#N)c2)n1 ZINC001350606957 1066978740 /nfs/dbraw/zinc/97/87/40/1066978740.db2.gz KNRAEIDCWQFHIR-UHFFFAOYSA-N -1 3 453.296 4.063 20 30 JIEDHM [O-]c1cc(O)ccc1-c1csc(=NCC(F)(F)F)n1N=Cc1cnn(Cc2ccccc2)c1 ZINC001324718024 1066227819 /nfs/dbraw/zinc/22/78/19/1066227819.db2.gz JUZFRSJHJVJQKY-UHFFFAOYSA-N -1 3 473.480 4.218 20 30 JIEDHM Cc1ccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2ccc(S(C)(=O)=O)cc2)cc1 ZINC001317906497 1066776788 /nfs/dbraw/zinc/77/67/88/1066776788.db2.gz LWUJOKLAOCQUAH-UHFFFAOYSA-N -1 3 479.583 4.454 20 30 JIEDHM COC[C@@H](C)N=c1scc(-c2ccc(O)cc2[O-])n1N=Cc1ccc(SC)c(OC)c1 ZINC001318083731 1066891586 /nfs/dbraw/zinc/89/15/86/1066891586.db2.gz HPEWEUWAVWKPCE-CQSZACIVSA-N -1 3 459.593 4.176 20 30 JIEDHM COC[C@H](C)N=c1scc(-c2ccc(O)cc2[O-])n1N=Cc1ccc(OC)c(OC)c1Cl ZINC001321618284 1067176981 /nfs/dbraw/zinc/17/69/81/1067176981.db2.gz JNLJDJRXZMBLFK-ZDUSSCGKSA-N -1 3 477.970 4.116 20 30 JIEDHM N#CC(=C([O-])c1ccc(NC(=O)c2ccc(Br)o2)cc1)c1nc(N)c2ccccc2n1 ZINC001357544645 1067867738 /nfs/dbraw/zinc/86/77/38/1067867738.db2.gz RUHGUFSOJPRWAL-OAHLLOKOSA-N -1 3 476.290 4.310 20 30 JIEDHM N#CC(=C([O-])C(=Cc1ccco1)n1nnnc1-c1ccccc1)c1nccn1Cc1ccccc1 ZINC001343272311 1066606084 /nfs/dbraw/zinc/60/60/84/1066606084.db2.gz ITUPFCGDLXYSKC-MWLMUJSGSA-N -1 3 461.485 4.052 20 30 JIEDHM O=C(Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)c1cc(-c2ccc(F)cc2)n[nH]1 ZINC001317930406 1066792467 /nfs/dbraw/zinc/79/24/67/1066792467.db2.gz LPPZEPGOIYLOBS-UHFFFAOYSA-N -1 3 454.327 4.237 20 30 JIEDHM COc1ccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2cc(OC)c(O)c(OC)c2)cc1 ZINC001322097405 1067251035 /nfs/dbraw/zinc/25/10/35/1067251035.db2.gz RCNIELOSRNOBON-UHFFFAOYSA-N -1 3 493.541 4.474 20 30 JIEDHM CC(C)[N-]S(=O)(=O)c1cc(C(=O)Oc2ccc(Oc3ccc(C#N)cc3)cc2)ccc1F ZINC001354992439 1067323467 /nfs/dbraw/zinc/32/34/67/1067323467.db2.gz ZINHSXJENHLAJU-UHFFFAOYSA-N -1 3 454.479 4.396 20 30 JIEDHM 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CCc1cccc(CC)c1NC(=O)C(C#N)=C([O-])c1cn(-c2ccc(Br)cc2)nn1 ZINC001342607040 1066600091 /nfs/dbraw/zinc/60/00/91/1066600091.db2.gz PIPLONUEKGHTLE-SFHVURJKSA-N -1 3 466.339 4.116 20 30 JIEDHM Cc1cc(C([O-])=C(C#N)c2nccn2Cc2ccccc2)cc(S(=O)(=O)N2CCC(C)CC2)c1C ZINC001347064446 1066672786 /nfs/dbraw/zinc/67/27/86/1066672786.db2.gz YUYQCOCDJQLQNZ-XMMPIXPASA-N -1 3 490.629 4.459 20 30 JIEDHM CS(=O)(=O)c1ccc(C=Nn2c(-c3ccc(O)cc3[O-])csc2=Nc2ccccc2F)cc1 ZINC001317906536 1066776752 /nfs/dbraw/zinc/77/67/52/1066776752.db2.gz NWJIPTDANKBWBF-UHFFFAOYSA-N -1 3 483.546 4.285 20 30 JIEDHM COCCOc1ccc(C=Nn2c(-c3ccc(O)cc3[O-])csc2=NCCc2ccccn2)cc1 ZINC001318371370 1067033225 /nfs/dbraw/zinc/03/32/25/1067033225.db2.gz FAXRWINJKYHRCB-UHFFFAOYSA-N -1 3 490.585 4.074 20 30 JIEDHM COc1ccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2cnc3ccccc3n2)cn1 ZINC001321596667 1067174343 /nfs/dbraw/zinc/17/43/43/1067174343.db2.gz PQZOQSPRGXMOFN-UHFFFAOYSA-N -1 3 470.514 4.089 20 30 JIEDHM 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CCCC[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)Nc1cc(SC)ccc1Cl ZINC001300713119 1067087865 /nfs/dbraw/zinc/08/78/65/1067087865.db2.gz BAHJSWFRMKFEMI-INIZCTEOSA-N -1 3 452.001 4.298 20 30 JIEDHM COc1ccc(N=c2scc(-c3ccc(O)cc3[O-])n2N=Cc2cccc(OC)c2OC)cn1 ZINC001322530712 1067301374 /nfs/dbraw/zinc/30/13/74/1067301374.db2.gz KDPYOXAPONGPHM-UHFFFAOYSA-N -1 3 478.530 4.163 20 30 JIEDHM CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c([N-]C(=O)c2ccc(C#N)o2)c1 ZINC001355521743 1067498217 /nfs/dbraw/zinc/49/82/17/1067498217.db2.gz YRIOJQOEVAIQFR-UHFFFAOYSA-N -1 3 457.483 4.365 20 30 JIEDHM