smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000001100993 551608649 /nfs/dbraw/zinc/60/86/49/551608649.db2.gz BYIAYSWWMNIPSS-GRSHGNNSSA-N -1 0 514.563 4.301 40 30 KIEBRM Cc1ccc(-c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000001650974 551687924 /nfs/dbraw/zinc/68/79/24/551687924.db2.gz MWYJZFQFYLWEFG-UHFFFAOYSA-N -1 0 511.519 4.075 40 30 KIEBRM C=CCn1c(SCCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)nnc1-c1ccc(Cl)cc1 ZINC000001853693 551716046 /nfs/dbraw/zinc/71/60/46/551716046.db2.gz QDUILQHPCDGPGI-UHFFFAOYSA-N -1 0 556.073 4.496 40 30 KIEBRM Cn1cnnc1Sc1ccc(C=Nn2c(-c3ccc(OC(F)F)cc3)n[n-]c2=S)cc1[N+](=O)[O-] ZINC000003309451 552350548 /nfs/dbraw/zinc/35/05/48/552350548.db2.gz YQWGWGNQTKJWJZ-NUGSKGIGSA-N -1 0 504.504 4.279 40 30 KIEBRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=c3c(C)c(C#N)c4nc5ccccc5n4c3=O)cc2)n1 ZINC000004647354 552470844 /nfs/dbraw/zinc/47/08/44/552470844.db2.gz YJBJEHWMLLRKQU-CCVNUDIWSA-N -1 0 511.567 4.331 40 30 KIEBRM CCNc1ccc(/C(c2cc(O)c(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])=C2\C=C/C(=[NH+]\CC)C(C)=C2)cc1C ZINC000004806304 552487592 /nfs/dbraw/zinc/48/75/92/552487592.db2.gz NSKAASUNQKDGPA-PJVVZOAVSA-N -1 0 532.640 4.405 40 30 KIEBRM [O-]c1c(I)cc(I)cc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000005030441 552492468 /nfs/dbraw/zinc/49/24/68/552492468.db2.gz ZZMWJKXFMGBBPT-ZVBGSRNCSA-N -1 0 581.261 4.368 40 30 KIEBRM CC(C)Oc1ccc(C(=O)[N-]S(=O)(=O)c2ccc(NN=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)cc1 ZINC000005385075 552500367 /nfs/dbraw/zinc/50/03/67/552500367.db2.gz ITNPKUZUMKDEHW-UHFFFAOYSA-N -1 0 597.653 4.355 40 30 KIEBRM C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005824229 552510385 /nfs/dbraw/zinc/51/03/85/552510385.db2.gz ILJMWWAUQNNSAA-HZNYNTJASA-N -1 0 575.687 4.242 40 30 KIEBRM C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005824230 552510357 /nfs/dbraw/zinc/51/03/57/552510357.db2.gz ILJMWWAUQNNSAA-SZTWMWKJSA-N -1 0 575.687 4.242 40 30 KIEBRM C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000006906500 552978413 /nfs/dbraw/zinc/97/84/13/552978413.db2.gz JHPYRYQOOGZRDU-OVCLIPMQSA-N -1 0 583.176 4.294 40 30 KIEBRM Cc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3s2)C(=Nc2cccc3c(=O)[nH][n-]c(=O)c23)C1=O ZINC000008655798 553108626 /nfs/dbraw/zinc/10/86/26/553108626.db2.gz NIJZYFRBIFCUDS-QZNLULDUSA-N -1 0 537.557 4.266 40 30 KIEBRM Cc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3s2)C(=Nc2cccc3c(=O)[nH][n-]c(=O)c23)C1=O ZINC000008655800 553108678 /nfs/dbraw/zinc/10/86/78/553108678.db2.gz NIJZYFRBIFCUDS-GCZLHHFBSA-N -1 0 537.557 4.266 40 30 KIEBRM Cc1ccc(C)c(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)C(=Nc3cccc4c(=O)[nH][n-]c(=O)c34)C2=O)c1 ZINC000008655858 553108691 /nfs/dbraw/zinc/10/86/91/553108691.db2.gz YCNXHSFIIYQBPS-DEYIMBDLSA-N -1 0 537.557 4.266 40 30 KIEBRM Cc1ccc(C)c(N2C(=O)C(=O)[C@H](c3nc4ccccc4s3)C(=Nc3cccc4c(=O)[nH][n-]c(=O)c34)C2=O)c1 ZINC000008655860 553108593 /nfs/dbraw/zinc/10/85/93/553108593.db2.gz YCNXHSFIIYQBPS-XLQWAHJQSA-N -1 0 537.557 4.266 40 30 KIEBRM COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c([O-])c1 ZINC000008685778 553114771 /nfs/dbraw/zinc/11/47/71/553114771.db2.gz JDWBBPSLVAZGRL-WIYBMYGQSA-N -1 0 571.630 4.482 40 30 KIEBRM COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c([O-])c1 ZINC000008690301 553117078 /nfs/dbraw/zinc/11/70/78/553117078.db2.gz JDWBBPSLVAZGRL-QAZCHZEGSA-N -1 0 571.630 4.482 40 30 KIEBRM C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@H](O)c5ccccc5)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000008952067 553193976 /nfs/dbraw/zinc/19/39/76/553193976.db2.gz NAXGFINKMZYUEU-JZHIDNJKSA-N -1 0 536.669 4.152 40 30 KIEBRM COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1OCC(=O)[O-] ZINC000009197279 553219681 /nfs/dbraw/zinc/21/96/81/553219681.db2.gz UTMGSNQOSJYSRA-QPSGOUHRSA-N -1 0 509.127 4.194 40 30 KIEBRM COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2[N+](=O)[O-])cc(OC)c1O ZINC000012311307 553357212 /nfs/dbraw/zinc/35/72/12/553357212.db2.gz VOKVWZUQRYBCNA-FSJBWODESA-N -1 0 506.924 4.218 40 30 KIEBRM COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c([O-])c1 ZINC000012491040 553380439 /nfs/dbraw/zinc/38/04/39/553380439.db2.gz OJDYIYSOEPCYRB-DVQXHMRTSA-N -1 0 517.582 4.347 40 30 KIEBRM COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c([O-])c1 ZINC000012491046 553380432 /nfs/dbraw/zinc/38/04/32/553380432.db2.gz OJDYIYSOEPCYRB-FUVDXTNESA-N -1 0 517.582 4.347 40 30 KIEBRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(Cl)nc3sccn23)cc1 ZINC000012523945 553383221 /nfs/dbraw/zinc/38/32/21/553383221.db2.gz MVFUTNAGVKTVJX-SRZZPIQSSA-N -1 0 506.953 4.213 40 30 KIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N/N=C/c2c(Cl)nc3sccn23)c([N+](=O)[O-])c1 ZINC000012523946 553383217 /nfs/dbraw/zinc/38/32/17/553383217.db2.gz YVRVEDDRZIEQHS-SRZZPIQSSA-N -1 0 506.953 4.213 40 30 KIEBRM CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(OC)cc2)cc1OC ZINC000012529139 553385208 /nfs/dbraw/zinc/38/52/08/553385208.db2.gz CKXVYQQWFMEATB-BUVRLJJBSA-N -1 0 500.533 4.258 40 30 KIEBRM COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(C)cc2C)c(OC)c1OC ZINC000012532478 553386757 /nfs/dbraw/zinc/38/67/57/553386757.db2.gz FATRPXRDUSRBNT-AFUMVMLFSA-N -1 0 514.560 4.484 40 30 KIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2ccc(-n3ccnc3)cc2)c([N+](=O)[O-])c1 ZINC000012561289 553394563 /nfs/dbraw/zinc/39/45/63/553394563.db2.gz GVWCBSSZKBLLPZ-YZSQISJMSA-N -1 0 506.544 4.426 40 30 KIEBRM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1N=NCc1ccc(N2CCOCC2)cc1 ZINC000012599421 553400894 /nfs/dbraw/zinc/40/08/94/553400894.db2.gz JBXYLZQLIQJOLZ-PCLIKHOPSA-N -1 0 515.979 4.332 40 30 KIEBRM COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)cc(OC)c1O ZINC000012621834 553403916 /nfs/dbraw/zinc/40/39/16/553403916.db2.gz LIKPGEKMNBAWPH-FSJBWODESA-N -1 0 506.924 4.218 40 30 KIEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(C)C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012873113 553424422 /nfs/dbraw/zinc/42/44/22/553424422.db2.gz GVDSFIDVXKSALL-APJTUMPKSA-N -1 0 516.679 4.257 40 30 KIEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(C)C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012873122 553424411 /nfs/dbraw/zinc/42/44/11/553424411.db2.gz GVDSFIDVXKSALL-JRVKUMLJSA-N -1 0 516.679 4.257 40 30 KIEBRM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCCCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012873742 553424396 /nfs/dbraw/zinc/42/43/96/553424396.db2.gz ASSDFWWHWGKDER-OVQSNVQGSA-N -1 0 502.652 4.013 40 30 KIEBRM CSCC[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012875780 553424721 /nfs/dbraw/zinc/42/47/21/553424721.db2.gz VFSWERFCRWAENE-KJVUVMTBSA-N -1 0 506.709 4.395 40 30 KIEBRM CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012875790 553424734 /nfs/dbraw/zinc/42/47/34/553424734.db2.gz VFSWERFCRWAENE-FSACMZNTSA-N -1 0 506.709 4.395 40 30 KIEBRM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CCSC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012876968 553424922 /nfs/dbraw/zinc/42/49/22/553424922.db2.gz HLVVXQCDJZNGQM-GOICPGNCSA-N -1 0 516.704 4.009 40 30 KIEBRM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCSC)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012876972 553424889 /nfs/dbraw/zinc/42/48/89/553424889.db2.gz HLVVXQCDJZNGQM-OTFIDDPZSA-N -1 0 516.704 4.009 40 30 KIEBRM CC[C@@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012877263 553424929 /nfs/dbraw/zinc/42/49/29/553424929.db2.gz VCEIAGVVWWMWEU-CDZIUFDCSA-N -1 0 516.679 4.257 40 30 KIEBRM CC[C@H](C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000012877268 553424934 /nfs/dbraw/zinc/42/49/34/553424934.db2.gz VCEIAGVVWWMWEU-ZODVBIATSA-N -1 0 516.679 4.257 40 30 KIEBRM COc1ccccc1[N-]S(=O)(=O)c1cc(NN=C(C(C)=O)C(=O)Nc2ccc(Cl)cc2)ccc1C ZINC000013146072 553455139 /nfs/dbraw/zinc/45/51/39/553455139.db2.gz WKIIOBVVAJAMJQ-WEMUOSSPSA-N -1 0 514.991 4.453 40 30 KIEBRM COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Cl)c1OCC(=O)[O-] ZINC000014408292 553515818 /nfs/dbraw/zinc/51/58/18/553515818.db2.gz ATVIXOHYTHOODQ-GAPQIFSQSA-N -1 0 516.937 4.038 40 30 KIEBRM COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Cl)c1OCC(=O)[O-] ZINC000014408295 553515762 /nfs/dbraw/zinc/51/57/62/553515762.db2.gz ATVIXOHYTHOODQ-LILHJQGLSA-N -1 0 516.937 4.038 40 30 KIEBRM COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Cl)c1OCC(=O)[O-] ZINC000014408299 553515758 /nfs/dbraw/zinc/51/57/58/553515758.db2.gz ATVIXOHYTHOODQ-KRCNJFRKSA-N -1 0 516.937 4.038 40 30 KIEBRM Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)N(c2cccc(C(=O)[O-])c2)N=C1C(F)(F)F ZINC000016249438 553557827 /nfs/dbraw/zinc/55/78/27/553557827.db2.gz ZLBFEEQLECJKOM-MHWRWJLKSA-N -1 0 505.412 4.420 40 30 KIEBRM CCCCNC(=O)N=S(=O)([O-])c1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 ZINC000027563918 553834820 /nfs/dbraw/zinc/83/48/20/553834820.db2.gz BBJBWXWLIHQAGF-UHFFFAOYSA-N -1 0 507.609 4.127 40 30 KIEBRM COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1[O-] ZINC000029748148 553849529 /nfs/dbraw/zinc/84/95/29/553849529.db2.gz WMTXUNDSEIEXRZ-IIOOSLMMSA-N -1 0 540.594 4.454 40 30 KIEBRM COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000033745884 553971849 /nfs/dbraw/zinc/97/18/49/553971849.db2.gz ZQTWXXRZSHKMFS-VROXFSQNSA-N -1 0 501.293 4.484 40 30 KIEBRM C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1OC ZINC000035656869 554062342 /nfs/dbraw/zinc/06/23/42/554062342.db2.gz JQHSRMWRZFWRBJ-DLIIZKKJSA-N -1 0 501.358 4.402 40 30 KIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc(OCC)c1O ZINC000036076703 554174217 /nfs/dbraw/zinc/17/42/17/554174217.db2.gz BEZLMFMHQQVZFW-GZTJUZNOSA-N -1 0 501.402 4.422 40 30 KIEBRM O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc(Cl)cc(I)c1[O-] ZINC000036617170 554226380 /nfs/dbraw/zinc/22/63/80/554226380.db2.gz UJDGITMJGIESMC-KPSZGOFPSA-N -1 0 504.509 4.188 40 30 KIEBRM C=CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000059105269 554380448 /nfs/dbraw/zinc/38/04/48/554380448.db2.gz OEBDYNAYARPIAI-VGOFMYFVSA-N -1 0 501.289 4.258 40 30 KIEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)OC ZINC000059135562 554381579 /nfs/dbraw/zinc/38/15/79/554381579.db2.gz RYUZTXQBYQDZFS-LICLKQGHSA-N -1 0 517.307 4.375 40 30 KIEBRM N#CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1I ZINC000059136071 554381905 /nfs/dbraw/zinc/38/19/05/554381905.db2.gz CVTBHKXXHBTJSQ-FMIVXFBMSA-N -1 0 507.284 4.004 40 30 KIEBRM 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LLBSCRIJUCNREW-COOPMVRXSA-N -1 0 551.581 4.447 40 30 KIEBRM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])c1 ZINC000102982386 555188770 /nfs/dbraw/zinc/18/87/70/555188770.db2.gz PMJDDSZPZYXNSV-MWRNPHMMSA-N -1 0 530.387 4.235 40 30 KIEBRM O=[N+]([O-])c1ccc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000102982692 555188704 /nfs/dbraw/zinc/18/87/04/555188704.db2.gz XEKKGAPQVJRZOC-LSHDLFTRSA-N -1 0 519.879 4.132 40 30 KIEBRM CCOC(=O)c1c(C)[nH]c(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(OC)cc2)c1C ZINC000102983286 555189215 /nfs/dbraw/zinc/18/92/15/555189215.db2.gz RSLGNWQTNBDRRK-WGOQTCKBSA-N -1 0 529.575 4.362 40 30 KIEBRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cc(Br)ccc2O)cc1 ZINC000102983352 555189225 /nfs/dbraw/zinc/18/92/25/555189225.db2.gz IWLPIPDLNOHDSG-WSDLNYQXSA-N -1 0 521.349 4.318 40 30 KIEBRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 ZINC000102983371 555189261 /nfs/dbraw/zinc/18/92/61/555189261.db2.gz WGOUMECTQJHIOM-MTDXEUNCSA-N -1 0 599.647 4.312 40 30 KIEBRM CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(Br)c([O-])c(Br)c2)c([N+](=O)[O-])c1 ZINC000102983439 555189237 /nfs/dbraw/zinc/18/92/37/555189237.db2.gz PAHXYVMVDJJETC-KEBDBYFISA-N -1 0 550.229 4.302 40 30 KIEBRM CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(Br)cc(Br)c2[O-])c([N+](=O)[O-])c1 ZINC000102983463 555189221 /nfs/dbraw/zinc/18/92/21/555189221.db2.gz VDVHIDOSNYVGHB-KEBDBYFISA-N -1 0 550.229 4.302 40 30 KIEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1 ZINC000102983917 555189636 /nfs/dbraw/zinc/18/96/36/555189636.db2.gz GFQYPAFWCCBHCK-MFKUBSTISA-N -1 0 530.559 4.266 40 30 KIEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000102984035 555189993 /nfs/dbraw/zinc/18/99/93/555189993.db2.gz CEZDLYRETRQGSV-NLRVBDNBSA-N -1 0 573.653 4.025 40 30 KIEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000102984049 555189979 /nfs/dbraw/zinc/18/99/79/555189979.db2.gz CLFQOEPQTIIFIJ-CFRMEGHHSA-N -1 0 584.596 4.038 40 30 KIEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 ZINC000102984052 555189846 /nfs/dbraw/zinc/18/98/46/555189846.db2.gz CLFQOEPQTIIFIJ-ZMOGYAJESA-N -1 0 584.596 4.038 40 30 KIEBRM O=[N+]([O-])c1ccc(N=NCc2cc3c(cc2[N+](=O)[O-])OCO3)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000102984282 555190171 /nfs/dbraw/zinc/19/01/71/555190171.db2.gz RZPQQAXYRWTVDR-LSHDLFTRSA-N -1 0 519.879 4.132 40 30 KIEBRM O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1cc(Br)c([O-])c(Br)c1 ZINC000102985538 555190676 /nfs/dbraw/zinc/19/06/76/555190676.db2.gz RKKTXPBFXWIMKE-KEBDBYFISA-N -1 0 548.213 4.056 40 30 KIEBRM O=C1c2ccc3c4c(ccc(c42)C(=O)N1/N=C/c1cc(I)cc(I)c1[O-])CC3 ZINC000103754979 555469328 /nfs/dbraw/zinc/46/93/28/555469328.db2.gz LUHYFENZWRNWFG-PGGKNCGUSA-N -1 0 594.146 4.483 40 30 KIEBRM O=C1c2cccc3cccc(c32)C(=O)N1/N=C/c1cc(I)cc(I)c1[O-] ZINC000103759659 555471016 /nfs/dbraw/zinc/47/10/16/555471016.db2.gz JVKUXALZELOYOE-LSFURLLWSA-N -1 0 568.108 4.385 40 30 KIEBRM COc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)[N-]C2=S)c(OC)c1 ZINC000103780974 555476290 /nfs/dbraw/zinc/47/62/90/555476290.db2.gz SHWOIJHIQIIKFC-YDZHTSKRSA-N -1 0 522.586 4.410 40 30 KIEBRM C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1OCC ZINC000103842894 571362641 /nfs/dbraw/zinc/36/26/41/571362641.db2.gz IDPDWPKHHDBCCY-LDADJPATSA-N -1 0 557.397 4.324 40 30 KIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000103844789 571362918 /nfs/dbraw/zinc/36/29/18/571362918.db2.gz FLVYITNQNZFHTM-WSDLNYQXSA-N -1 0 557.515 4.306 40 30 KIEBRM C/N=C1/S/C(=C\c2cc(I)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)N1C ZINC000103845148 571363157 /nfs/dbraw/zinc/36/31/57/571363157.db2.gz OURIWXRBCOGVSM-BIQZSBNKSA-N -1 0 538.363 4.109 40 30 KIEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCc1ccccc1C#N ZINC000103845656 571363213 /nfs/dbraw/zinc/36/32/13/571363213.db2.gz IZYZDVXYMMRLRR-UFWORHAWSA-N -1 0 576.359 4.303 40 30 KIEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I ZINC000103845699 571363221 /nfs/dbraw/zinc/36/32/21/571363221.db2.gz ATEODRZIFVABHU-AWNIVKPZSA-N -1 0 597.159 4.014 40 30 KIEBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000103846253 571363458 /nfs/dbraw/zinc/36/34/58/571363458.db2.gz LFSHAMWQATUUOJ-UFWORHAWSA-N -1 0 531.908 4.194 40 30 KIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000103846409 571363424 /nfs/dbraw/zinc/36/34/24/571363424.db2.gz HVZAUJZIVMVECH-LPYMAVHISA-N -1 0 527.489 4.297 40 30 KIEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OCC(=O)[O-] ZINC000103848450 571363846 /nfs/dbraw/zinc/36/38/46/571363846.db2.gz SRGARQITCUXDAH-CXUHLZMHSA-N -1 0 542.326 4.184 40 30 KIEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1I ZINC000103849591 571364190 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UUFYUHOPRXVFBI-GXDHUFHOSA-N -1 0 552.365 4.225 40 30 KIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)OCC ZINC000103852973 571365825 /nfs/dbraw/zinc/36/58/25/571365825.db2.gz ORRYIKMZGSAOLJ-LFIBNONCSA-N -1 0 547.402 4.090 40 30 KIEBRM C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103857366 571366425 /nfs/dbraw/zinc/36/64/25/571366425.db2.gz XJFFDBRQSCZBBQ-UHFFFAOYSA-N -1 0 529.412 4.054 40 30 KIEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1I ZINC000103858685 571366787 /nfs/dbraw/zinc/36/67/87/571366787.db2.gz RRTVPRROPNJZJC-XNTDXEJSSA-N -1 0 553.150 4.285 40 30 KIEBRM C=CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000103858908 571366907 /nfs/dbraw/zinc/36/69/07/571366907.db2.gz PSUDWDPBOYFXBT-OQLLNIDSSA-N -1 0 536.176 4.451 40 30 KIEBRM C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000103859328 571367034 /nfs/dbraw/zinc/36/70/34/571367034.db2.gz JGHSKTALVKIXKV-MHWRWJLKSA-N -1 0 548.187 4.289 40 30 KIEBRM C#CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000103859365 571367149 /nfs/dbraw/zinc/36/71/49/571367149.db2.gz CNUYWWAFARGIJJ-MHWRWJLKSA-N -1 0 595.187 4.131 40 30 KIEBRM C#CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000103859431 571367095 /nfs/dbraw/zinc/36/70/95/571367095.db2.gz XUWINQLEQGPTTI-MHWRWJLKSA-N -1 0 548.187 4.289 40 30 KIEBRM C=CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000103860252 571367447 /nfs/dbraw/zinc/36/74/47/571367447.db2.gz HKGPNSXDZYTCML-DHDCSXOGSA-N -1 0 599.244 4.458 40 30 KIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000103872812 571368231 /nfs/dbraw/zinc/36/82/31/571368231.db2.gz AKGUBCCODVHKPL-NTEUORMPSA-N -1 0 521.378 4.025 40 30 KIEBRM [O-]c1c(I)cc(I)cc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000104099004 571373731 /nfs/dbraw/zinc/37/37/31/571373731.db2.gz ZZMWJKXFMGBBPT-NKVSQWTQSA-N -1 0 581.261 4.368 40 30 KIEBRM 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ZINC000257411595 572322397 /nfs/dbraw/zinc/32/23/97/572322397.db2.gz DYOKDAQBNHPJFD-FTWCEUQJSA-N -1 0 516.675 4.132 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)[O-] ZINC000257411596 572322411 /nfs/dbraw/zinc/32/24/11/572322411.db2.gz DYOKDAQBNHPJFD-OHHDMMSKSA-N -1 0 516.675 4.132 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)[O-] ZINC000257411597 572322422 /nfs/dbraw/zinc/32/24/22/572322422.db2.gz DYOKDAQBNHPJFD-QLAZHKDRSA-N -1 0 516.675 4.132 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(=O)[O-] ZINC000257411598 572322419 /nfs/dbraw/zinc/32/24/19/572322419.db2.gz DYOKDAQBNHPJFD-YMZPTATKSA-N -1 0 516.675 4.132 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)[O-] ZINC000257478604 572322510 /nfs/dbraw/zinc/32/25/10/572322510.db2.gz LWPLEHFGBRFRKI-ISFOFYDSSA-N -1 0 516.675 4.132 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)[O-] ZINC000257478605 572322516 /nfs/dbraw/zinc/32/25/16/572322516.db2.gz LWPLEHFGBRFRKI-LGKYALQSSA-N -1 0 516.675 4.132 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)[O-] ZINC000257478606 572322518 /nfs/dbraw/zinc/32/25/18/572322518.db2.gz LWPLEHFGBRFRKI-QPZURSCOSA-N -1 0 516.675 4.132 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O)C(=O)[O-] ZINC000257478607 572322511 /nfs/dbraw/zinc/32/25/11/572322511.db2.gz LWPLEHFGBRFRKI-ZASVIIJBSA-N -1 0 516.675 4.132 40 30 endogenous,in-man KIEBRM C/C(=C/C(=O)C[C@H](C)C(=O)[O-])[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000257507470 572322527 /nfs/dbraw/zinc/32/25/27/572322527.db2.gz OVUOUFPIPZJGME-DWMTWMCYSA-N -1 0 514.659 4.052 40 30 endogenous,in-man KIEBRM C/C(=C/C(=O)C[C@H](C)C(=O)[O-])[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O ZINC000257507473 572322526 /nfs/dbraw/zinc/32/25/26/572322526.db2.gz OVUOUFPIPZJGME-UXTUDDPRSA-N -1 0 514.659 4.052 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)[O-] ZINC000257712628 572322554 /nfs/dbraw/zinc/32/25/54/572322554.db2.gz YTVGSCZIHGRVAV-BFLRAGCSSA-N -1 0 514.659 4.340 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)[O-] ZINC000257712629 572322549 /nfs/dbraw/zinc/32/25/49/572322549.db2.gz YTVGSCZIHGRVAV-DRCRDAROSA-N -1 0 514.659 4.340 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(=O)[O-] ZINC000257713441 572322551 /nfs/dbraw/zinc/32/25/51/572322551.db2.gz YTVGSCZIHGRVAV-QWVXQANJSA-N -1 0 514.659 4.340 40 30 endogenous,in-man KIEBRM C[C@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)[O-] ZINC000257713446 572322542 /nfs/dbraw/zinc/32/25/42/572322542.db2.gz YTVGSCZIHGRVAV-VWWHAARJSA-N -1 0 514.659 4.340 40 30 endogenous,in-man KIEBRM C/C(=C/C(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000261119120 560036397 /nfs/dbraw/zinc/03/63/97/560036397.db2.gz JGWQYLZHPPFHEH-GWRCUVQOSA-N -1 0 512.643 4.260 40 30 biogenic,in-vitro KIEBRM C/C(=C/C(=O)C[C@H](C)C(=O)[O-])[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000261150946 572102995 /nfs/dbraw/zinc/10/29/95/572102995.db2.gz OVUOUFPIPZJGME-XCFSCWQISA-N -1 0 514.659 4.052 40 30 KIEBRM C/C(=C/C(=O)C[C@H](C)C(=O)[O-])[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000299817581 560028980 /nfs/dbraw/zinc/02/89/80/560028980.db2.gz JGWQYLZHPPFHEH-GJYDLAHQSA-N -1 0 512.643 4.260 40 30 biogenic,in-vitro KIEBRM C/C(=C/C(=O)C[C@H](C)C(=O)[O-])[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O ZINC000299817582 560029003 /nfs/dbraw/zinc/02/90/03/560029003.db2.gz JGWQYLZHPPFHEH-HZLCHBFMSA-N -1 0 512.643 4.260 40 30 biogenic,in-vitro KIEBRM C/C(=C/C(=O)C[C@H](C)C(=O)[O-])[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O ZINC000299817583 291517731 /nfs/dbraw/zinc/51/77/31/291517731.db2.gz JGWQYLZHPPFHEH-WCSBLIGYSA-N -1 0 512.643 4.260 40 30 biogenic,in-vitro KIEBRM COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)[O-])CC[C@@]5(C)[C@]4(C)CC[C@H]3[C@]2(C)C=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000299817619 565217428 /nfs/dbraw/zinc/21/74/28/565217428.db2.gz LHZZULHOQSQSJN-UPGAAKEKSA-N -1 0 660.845 4.418 40 30 biogenic,in-vitro KIEBRM C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)[O-] ZINC000299817909 560028989 /nfs/dbraw/zinc/02/89/89/560028989.db2.gz YVIVANDTNNUXRH-BZVCNLNOSA-N -1 0 514.659 4.052 40 30 biogenic,in-vitro KIEBRM C/C(=C\C(=O)C[C@H](C)C(=O)[O-])[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O ZINC000301054336 572142590 /nfs/dbraw/zinc/14/25/90/572142590.db2.gz OVUOUFPIPZJGME-OWBBDOICSA-N -1 0 514.659 4.052 40 30 KIEBRM C/C(=C\C(=O)C[C@H](C)C(=O)[O-])[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000301054337 572142685 /nfs/dbraw/zinc/14/26/85/572142685.db2.gz OVUOUFPIPZJGME-RTTKPNNKSA-N -1 0 514.659 4.052 40 30 KIEBRM C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)[O-] ZINC000390822313 572155425 /nfs/dbraw/zinc/15/54/25/572155425.db2.gz DYOKDAQBNHPJFD-DMXWJFTDSA-N -1 0 516.675 4.132 40 30 KIEBRM CCOC(=O)c1sc(NC=C2C(=O)[N-]C(=O)N(c3cc(C)c(Br)cc3C)C2=O)c(C#N)c1C ZINC000408526501 572157585 /nfs/dbraw/zinc/15/75/85/572157585.db2.gz CGDILVLTGOGGGH-NTEUORMPSA-N -1 0 531.388 4.063 40 30 KIEBRM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(I)cc3)C1=O)CCCC2 ZINC000408530312 572171372 /nfs/dbraw/zinc/17/13/72/572171372.db2.gz DYQLVWSSUULOCF-HNNXBMFYSA-N -1 0 565.389 4.010 40 30 KIEBRM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(I)cc3)C1=O)CCCC2 ZINC000408530315 572171194 /nfs/dbraw/zinc/17/11/94/572171194.db2.gz DYQLVWSSUULOCF-OAHLLOKOSA-N -1 0 565.389 4.010 40 30 KIEBRM COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1OCC(=O)[O-] ZINC000408532822 572180980 /nfs/dbraw/zinc/18/09/80/572180980.db2.gz WDJXOBWOJLTDSQ-NVNXTCNLSA-N -1 0 544.754 4.308 40 30 KIEBRM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C1=O)CCCC2 ZINC000408532977 572181694 /nfs/dbraw/zinc/18/16/94/572181694.db2.gz IZBKNZPFHYGRPA-HNNXBMFYSA-N -1 0 518.389 4.168 40 30 KIEBRM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C1=O)CCCC2 ZINC000408532981 572181732 /nfs/dbraw/zinc/18/17/32/572181732.db2.gz IZBKNZPFHYGRPA-OAHLLOKOSA-N -1 0 518.389 4.168 40 30 KIEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408533033 572181618 /nfs/dbraw/zinc/18/16/18/572181618.db2.gz JCEGTLJFBDNTEG-GFCCVEGCSA-N -1 0 502.095 4.200 40 30 KIEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408533036 572181755 /nfs/dbraw/zinc/18/17/55/572181755.db2.gz JCEGTLJFBDNTEG-LBPRGKRZSA-N -1 0 502.095 4.200 40 30 KIEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000408536396 572191241 /nfs/dbraw/zinc/19/12/41/572191241.db2.gz RFWUJEXPWUARMT-AWEZNQCLSA-N -1 0 502.095 4.200 40 30 KIEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000408536398 572191009 /nfs/dbraw/zinc/19/10/09/572191009.db2.gz RFWUJEXPWUARMT-CQSZACIVSA-N -1 0 502.095 4.200 40 30 KIEBRM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C1=O)CCCC2 ZINC000408536459 572191113 /nfs/dbraw/zinc/19/11/13/572191113.db2.gz RMXNNPPBKZVXER-HNNXBMFYSA-N -1 0 507.490 4.424 40 30 KIEBRM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C1=O)CCCC2 ZINC000408536464 572191206 /nfs/dbraw/zinc/19/12/06/572191206.db2.gz RMXNNPPBKZVXER-OAHLLOKOSA-N -1 0 507.490 4.424 40 30 KIEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Br)c(Cl)c1 ZINC000408536559 572191745 /nfs/dbraw/zinc/19/17/45/572191745.db2.gz SBOZRCWUTXBDIY-GFCCVEGCSA-N -1 0 546.546 4.309 40 30 KIEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Br)c(Cl)c1 ZINC000408536560 572191643 /nfs/dbraw/zinc/19/16/43/572191643.db2.gz SBOZRCWUTXBDIY-LBPRGKRZSA-N -1 0 546.546 4.309 40 30 KIEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Br)cc1Cl ZINC000408537030 572193334 /nfs/dbraw/zinc/19/33/34/572193334.db2.gz UKJSXVACBQWVOQ-GFCCVEGCSA-N -1 0 546.546 4.309 40 30 KIEBRM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccc(Br)cc1Cl ZINC000408537033 572193375 /nfs/dbraw/zinc/19/33/75/572193375.db2.gz UKJSXVACBQWVOQ-LBPRGKRZSA-N -1 0 546.546 4.309 40 30 KIEBRM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccc(Br)cc1 ZINC000408596831 572271211 /nfs/dbraw/zinc/27/12/11/572271211.db2.gz SLEOGCQQNNYBMZ-YBFXNURJSA-N -1 0 515.360 4.133 40 30 KIEBRM C=CCOc1c(I)cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc1I ZINC000408631809 572287958 /nfs/dbraw/zinc/28/79/58/572287958.db2.gz LWBBWGWJCHIBNQ-GHXNOFRVSA-N -1 0 570.146 4.370 40 30 KIEBRM C#CCOc1c(I)cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cc1OC ZINC000408631833 572287992 /nfs/dbraw/zinc/28/79/92/572287992.db2.gz GREBGTXKKHNGLY-OCKHKDLRSA-N -1 0 593.399 4.332 40 30 KIEBRM C#CCOc1c(Cl)cc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cc1OC ZINC000408632830 572289418 /nfs/dbraw/zinc/28/94/18/572289418.db2.gz KRIQCOOCRFQHGE-OCKHKDLRSA-N -1 0 501.948 4.381 40 30 KIEBRM C=CCOc1c(I)cc(C=C(Sc2n[nH]c(CC)n2)C(=O)[O-])cc1I ZINC000408632907 572289411 /nfs/dbraw/zinc/28/94/11/572289411.db2.gz UYYVCBPLKCHABP-WQLSENKSSA-N -1 0 583.189 4.359 40 30 KIEBRM C=CCOc1c(/C=C(/Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc([N+](=O)[O-])cc1OC ZINC000408633988 572290822 /nfs/dbraw/zinc/29/08/22/572290822.db2.gz QRICOOCAZHSULU-VXLYETTFSA-N -1 0 515.500 4.453 40 30 KIEBRM C#CCOc1ccc(Br)cc1C=C(Sc1n[nH]c(-c2cc(OC)cc(OC)c2)n1)C(=O)[O-] ZINC000408634700 572291703 /nfs/dbraw/zinc/29/17/03/572291703.db2.gz WOUFKOJBDYPSEA-ODLFYWEKSA-N -1 0 516.373 4.481 40 30 KIEBRM C=CCOc1c(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cc([N+](=O)[O-])cc1OC ZINC000408634856 572291945 /nfs/dbraw/zinc/29/19/45/572291945.db2.gz XHTVDWJYDDNLJZ-VXLYETTFSA-N -1 0 514.516 4.188 40 30 KIEBRM C#CCOc1c(I)cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc1OC ZINC000408635199 195483913 /nfs/dbraw/zinc/48/39/13/195483913.db2.gz XZWCIVCQMQIZMU-BOPFTXTBSA-N -1 0 506.321 4.406 40 30 KIEBRM COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408750643 1064272537 /nfs/dbraw/zinc/27/25/37/1064272537.db2.gz PUUJVHKRHLTEGJ-VROXFSQNSA-N -1 0 548.293 4.326 40 30 KIEBRM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC#N)c(Br)c3)C2=O)c1 ZINC000408772143 1064290585 /nfs/dbraw/zinc/29/05/85/1064290585.db2.gz DIQFSFGJDRTTFT-OVCLIPMQSA-N -1 0 533.176 4.397 40 30 KIEBRM C/N=C1\S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C(=O)N1C ZINC000408772665 1064289998 /nfs/dbraw/zinc/28/99/98/1064289998.db2.gz QGEODPULHPLQCM-UHCDTHPYSA-N -1 0 508.337 4.100 40 30 KIEBRM N#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000408773233 1064290835 /nfs/dbraw/zinc/29/08/35/1064290835.db2.gz UDVIUICNBONMRX-NTUHNPAUSA-N -1 0 586.567 4.276 40 30 KIEBRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC#N)c(Br)c3)C2=O)cc1 ZINC000408774369 1064289928 /nfs/dbraw/zinc/28/99/28/1064289928.db2.gz VNKNXNQCGIQQMC-RIYZIHGNSA-N -1 0 519.149 4.089 40 30 KIEBRM O=C([O-])COc1c(I)cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1I ZINC000408775004 1064289888 /nfs/dbraw/zinc/28/98/88/1064289888.db2.gz FBUSDJOIUCDHHS-AUWJEWJLSA-N -1 0 624.169 4.390 40 30 KIEBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC#N ZINC000408775720 1064290133 /nfs/dbraw/zinc/29/01/33/1064290133.db2.gz RSMNIXOAFCVYGE-OQLLNIDSSA-N -1 0 504.724 4.070 40 30 KIEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)OCC ZINC000408775880 1064289851 /nfs/dbraw/zinc/28/98/51/1064289851.db2.gz SQEJQKDELWMCAS-XDHOZWIPSA-N -1 0 527.371 4.094 40 30 KIEBRM C#CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000408777861 1064272129 /nfs/dbraw/zinc/27/21/29/1064272129.db2.gz KMTCBBSOASJVPF-OQLLNIDSSA-N -1 0 518.161 4.198 40 30 KIEBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC#N ZINC000408780215 1064290391 /nfs/dbraw/zinc/29/03/91/1064290391.db2.gz VLPPOLIZYHEPTQ-OQLLNIDSSA-N -1 0 504.724 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