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(C)COc1cccc(NC(=O)N[C@]2(C(=O)[O-])C[C@H](OCC)C2(C)C)c1 ZINC000570118256 939381419 /nfs/dbraw/zinc/38/14/19/939381419.db2.gz XKNBLJLIEXHAPY-JXFKEZNVSA-N -1 0 376.453 3.421 10 30 GGEERM C=C(C)COc1cccc(NC(=O)N[C@@]2(C(=O)[O-])C[C@H](OCC)C2(C)C)c1 ZINC000570118257 939381450 /nfs/dbraw/zinc/38/14/50/939381450.db2.gz XKNBLJLIEXHAPY-OXJNMPFZSA-N -1 0 376.453 3.421 10 30 GGEERM C=CCOc1cccc(NC(=O)N[C@H](C(=O)[O-])c2ccc(OC)cc2OC)c1 ZINC000574910230 939730561 /nfs/dbraw/zinc/73/05/61/939730561.db2.gz HARYCKFYIAFLNT-SFHVURJKSA-N -1 0 386.404 3.216 10 30 GGEERM O=C(CCc1nnc(-c2ccsc2)o1)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000048458826 230934116 /nfs/dbraw/zinc/93/41/16/230934116.db2.gz LTSHKBMRPDBXNG-UHFFFAOYSA-N -1 0 399.400 3.354 10 30 GGEERM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC=C(C)C)cc1 ZINC000004865455 204084300 /nfs/dbraw/zinc/08/43/00/204084300.db2.gz JSKFDVVTQPERHH-WOJGMQOQSA-N -1 0 390.421 3.378 10 30 GGEERM C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)[O-])C(=O)/C=C\C(=O)O1 ZINC000005735607 204149297 /nfs/dbraw/zinc/14/92/97/204149297.db2.gz CAOCHWFVLJETKN-WEGGENQUSA-N -1 0 382.453 3.345 10 30 GGEERM COc1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c1 ZINC000006694051 204192214 /nfs/dbraw/zinc/19/22/14/204192214.db2.gz WDYHBKZZJKCGBK-UHFFFAOYSA-N -1 0 392.440 3.048 10 30 GGEERM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)c1C#N ZINC000008394299 204275208 /nfs/dbraw/zinc/27/52/08/204275208.db2.gz VMZRYTBSCBENCR-UHFFFAOYSA-N -1 0 397.456 3.327 10 30 GGEERM C/N=C1\S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000017167098 204609960 /nfs/dbraw/zinc/60/99/60/204609960.db2.gz FLFAOQAREDOCMY-ICSPAVNMSA-N -1 0 382.441 3.496 10 30 GGEERM COc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)[n-]c(=O)c2C#N)cc1 ZINC000040129953 205055401 /nfs/dbraw/zinc/05/54/01/205055401.db2.gz DGRASKFZTGODKF-UHFFFAOYSA-N -1 0 376.372 3.070 10 30 GGEERM N#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)cc1 ZINC000045961783 205100832 /nfs/dbraw/zinc/10/08/32/205100832.db2.gz IEOAMBQRBWPCDK-UHFFFAOYSA-N -1 0 389.502 3.437 10 30 GGEERM CC[C@H](C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1C#N)c1ccc(F)cc1 ZINC000225689987 206066771 /nfs/dbraw/zinc/06/67/71/206066771.db2.gz DVRAKZLFWOCWMP-HNNXBMFYSA-N -1 0 380.828 3.349 10 30 GGEERM C=CCN1C(=O)N/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O ZINC000038200883 518838346 /nfs/dbraw/zinc/83/83/46/518838346.db2.gz PEGPPFAQZORFAK-PDGQHHTCSA-N -1 0 378.384 3.043 10 30 GGEERM C=CCOc1cccc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[n-]2)c1 ZINC000034764636 519050812 /nfs/dbraw/zinc/05/08/12/519050812.db2.gz KIMPRCCSFAAOAX-UHFFFAOYSA-N -1 0 382.464 3.191 10 30 GGEERM Cc1[n-]n(Cc2ccccc2)c(=O)c1[C@@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N ZINC000095351604 520891546 /nfs/dbraw/zinc/89/15/46/520891546.db2.gz SJSYEZFNLZPPOT-PMACEKPBSA-N -1 0 387.399 3.376 10 30 GGEERM COc1cc(/C=N\n2cnnc2SCc2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000103736678 522009886 /nfs/dbraw/zinc/00/98/86/522009886.db2.gz CWGSFWCYESANJD-OCKHKDLRSA-N -1 0 385.405 3.075 10 30 GGEERM COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OC(C)=O)c(OC)c2)cc1 ZINC000004680234 523178174 /nfs/dbraw/zinc/17/81/74/523178174.db2.gz JFEUSTQUTYARSO-JAIQZWGSSA-N -1 0 398.444 3.432 10 30 GGEERM CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000083316696 523673852 /nfs/dbraw/zinc/67/38/52/523673852.db2.gz MEJCNWQUYRIVRC-FFMSTSLFSA-N -1 0 382.397 3.347 10 30 GGEERM N=C(NN=Cc1cc(Br)cc(Br)c1[O-])c1ccccn1 ZINC000002070757 564186671 /nfs/dbraw/zinc/18/66/71/564186671.db2.gz DDSCLIMKCHDUBT-UHFFFAOYSA-N -1 0 398.058 3.052 10 30 GGEERM N#Cc1cc(S(=O)(=O)[N-]c2ccc(N3CCCCC3)cn2)ccc1Cl ZINC000116601628 564213211 /nfs/dbraw/zinc/21/32/11/564213211.db2.gz TUVBHNVSGDMKGY-UHFFFAOYSA-N -1 0 376.869 3.398 10 30 GGEERM C[C@H](Sc1ccccc1)C(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000048461679 564541223 /nfs/dbraw/zinc/54/12/23/564541223.db2.gz KZIWITZBEGWULL-LBPRGKRZSA-N -1 0 379.459 3.284 10 30 GGEERM N#Cc1cccc(S(=O)(=O)[N-]C(=O)c2csc(-c3ccsc3)n2)c1 ZINC000048599192 564542915 /nfs/dbraw/zinc/54/29/15/564542915.db2.gz CYJNFKLKQYITFG-UHFFFAOYSA-N -1 0 375.456 3.437 10 30 GGEERM N#Cc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2-n2cncn2)ccc1Cl ZINC000055584792 564625167 /nfs/dbraw/zinc/62/51/67/564625167.db2.gz RBLJNHFEMHQVPR-UHFFFAOYSA-N -1 0 394.243 3.247 10 30 GGEERM C=CCCCN(C)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1O ZINC000129257930 564643726 /nfs/dbraw/zinc/64/37/26/564643726.db2.gz ILTTXMAATSBEEK-UHFFFAOYSA-N -1 0 380.491 3.293 10 30 GGEERM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]c1ccccc1SC[C@@H](C)C#N ZINC000108252014 565008618 /nfs/dbraw/zinc/00/86/18/565008618.db2.gz UIQDZUZRYGQDBC-JTQLQIEISA-N -1 0 384.914 3.435 10 30 GGEERM C[C@H](C1CC1)n1nccc1[N-]S(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000153982949 565020228 /nfs/dbraw/zinc/02/02/28/565020228.db2.gz LYNZDRWHWSLRJY-SNVBAGLBSA-N -1 0 395.282 3.289 10 30 GGEERM N#Cc1cc(S(=O)(=O)Nc2ccc3c(C(=O)[O-])c[nH]c3c2)ccc1Cl ZINC000110590268 565042586 /nfs/dbraw/zinc/04/25/86/565042586.db2.gz JNJMJLLXCLXXNY-UHFFFAOYSA-N -1 0 375.793 3.192 10 30 GGEERM N#Cc1cccnc1-n1cc([N-]S(=O)(=O)c2cccc(Cl)c2Cl)cn1 ZINC000185581402 565209835 /nfs/dbraw/zinc/20/98/35/565209835.db2.gz MEQQRLZMVAQERZ-UHFFFAOYSA-N -1 0 394.243 3.247 10 30 GGEERM N#Cc1cccnc1-n1cc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cn1 ZINC000185581315 565210147 /nfs/dbraw/zinc/21/01/47/565210147.db2.gz WPLHBFFGGQNTNR-UHFFFAOYSA-N -1 0 394.243 3.247 10 30 GGEERM CC(C)c1nnc2ccc([N-]S(=O)(=O)c3ccc(Cl)c(C#N)c3)cn21 ZINC000187778508 565354512 /nfs/dbraw/zinc/35/45/12/565354512.db2.gz CRUZXLHSAODIKK-UHFFFAOYSA-N -1 0 375.841 3.179 10 30 GGEERM C=CCCCN(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)[O-])c1 ZINC000169147433 565382008 /nfs/dbraw/zinc/38/20/08/565382008.db2.gz SOSXLXXBKLLMJU-UHFFFAOYSA-N -1 0 376.272 3.042 10 30 GGEERM Cc1cc(F)c(Br)cc1[N-]S(=O)(=O)c1cnc(C)c(C#N)c1 ZINC000390498606 565556407 /nfs/dbraw/zinc/55/64/07/565556407.db2.gz KEARGQAMXKWCJZ-UHFFFAOYSA-N -1 0 384.230 3.273 10 30 GGEERM CSc1nc(=NC(=O)N[C@H]2CCCc3cn(C4CCCC4)nc32)s[n-]1 ZINC000329247836 565660977 /nfs/dbraw/zinc/66/09/77/565660977.db2.gz AASXABPJCJBXFU-LBPRGKRZSA-N -1 0 378.527 3.397 10 30 GGEERM CCn1ncc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)c1C(F)(F)F ZINC000410401758 565683585 /nfs/dbraw/zinc/68/35/85/565683585.db2.gz GWDMWYNQFAKATF-UHFFFAOYSA-N -1 0 378.763 3.248 10 30 GGEERM COC(=O)c1cc(C([O-])(C(F)(F)F)C(F)(F)F)c(N=CN(C)C)s1 ZINC000252513402 566114596 /nfs/dbraw/zinc/11/45/96/566114596.db2.gz ZOOALAPCAQEXPE-UHFFFAOYSA-N -1 0 378.294 3.068 10 30 GGEERM COCCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1cccc(Cl)c1C ZINC000181794728 566165650 /nfs/dbraw/zinc/16/56/50/566165650.db2.gz IHIGETJMYLAEAW-UHFFFAOYSA-N -1 0 380.853 3.346 10 30 GGEERM N#CCCn1ccc([N-]S(=O)(=O)c2c(Cl)cccc2Br)n1 ZINC000509089844 566260650 /nfs/dbraw/zinc/26/06/50/566260650.db2.gz OMCGYIHJEMDIKJ-UHFFFAOYSA-N -1 0 389.662 3.013 10 30 GGEERM O=S(=O)([N-]CCc1cc(F)c(F)c(F)c1)c1c(F)c(F)cc(F)c1F ZINC000509212257 566277907 /nfs/dbraw/zinc/27/79/07/566277907.db2.gz QBMJVSARHMSKRA-UHFFFAOYSA-N -1 0 387.276 3.181 10 30 GGEERM C=CC(C)(C)CC[N-]S(=O)(=O)c1c(F)cc(NC(C)=O)c(Cl)c1F ZINC000625328598 566307176 /nfs/dbraw/zinc/30/71/76/566307176.db2.gz YBMSWJXKTZHGDX-UHFFFAOYSA-N -1 0 380.844 3.457 10 30 GGEERM C[C@@H](Sc1ccc(NS(=O)(=O)Cc2cccc(C#N)c2)cc1)C(=O)[O-] ZINC000556779444 566330435 /nfs/dbraw/zinc/33/04/35/566330435.db2.gz TXKWMJGSXZHPNE-GFCCVEGCSA-N -1 0 376.459 3.065 10 30 GGEERM CO[C@H]1CCOc2c([N-]S(=O)(=O)c3ccc(Cl)c(C#N)c3)cccc21 ZINC000447786516 566430038 /nfs/dbraw/zinc/43/00/38/566430038.db2.gz GRLAQHNMSYNZQX-INIZCTEOSA-N -1 0 378.837 3.482 10 30 GGEERM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1nnc(C(F)(F)C(F)(F)F)s1 ZINC000601959905 566434661 /nfs/dbraw/zinc/43/46/61/566434661.db2.gz PELYRSFIXTZQQC-UHFFFAOYSA-N -1 0 398.338 3.173 10 30 GGEERM N#Cc1cc(Br)cc(S(=O)(=O)[N-]c2cccc3c2OCCC3)c1 ZINC000464559405 566485437 /nfs/dbraw/zinc/48/54/37/566485437.db2.gz JVEXLCUCIQGPDK-UHFFFAOYSA-N -1 0 393.262 3.447 10 30 GGEERM Cc1c([N-]S(=O)(=O)c2ccccc2C#N)cc(Br)cc1[N+](=O)[O-] ZINC000485397299 566495514 /nfs/dbraw/zinc/49/55/14/566495514.db2.gz UJQCSQWXKSBYSV-UHFFFAOYSA-N -1 0 396.222 3.338 10 30 GGEERM CCc1cc(C#N)c([N-]S(=O)(=O)c2cc(C(=O)NC)cc(Cl)c2C)s1 ZINC000578197521 566499922 /nfs/dbraw/zinc/49/99/22/566499922.db2.gz NWABTLZGIWAPTL-UHFFFAOYSA-N -1 0 397.909 3.304 10 30 GGEERM N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@H](c1nccs1)C(F)(F)F ZINC000559139761 566528500 /nfs/dbraw/zinc/52/85/00/566528500.db2.gz APQBAIZFDYHNDS-SNVBAGLBSA-N -1 0 381.788 3.250 10 30 GGEERM C=C[C@@H]1OCC[C@H]1CNC(=O)C[C@@](C)(C(=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000424544885 566538513 /nfs/dbraw/zinc/53/85/13/566538513.db2.gz ZZGPJPATBIKXAE-GEWABHDNSA-N -1 0 386.275 3.433 10 30 GGEERM N#Cc1ccc2ncc(/C=C/c3nc(C(=O)[O-])c(Br)s3)n2c1 ZINC000485998738 566547107 /nfs/dbraw/zinc/54/71/07/566547107.db2.gz BHPHTUKWDVMNIM-DUXPYHPUSA-N -1 0 375.207 3.294 10 30 GGEERM Cc1cc(Br)cc(C)c1S(=O)(=O)[N-]c1n[nH]c(C2CC2)c1C#N ZINC000485993949 566547342 /nfs/dbraw/zinc/54/73/42/566547342.db2.gz ZYNIWYXEJKKVEK-UHFFFAOYSA-N -1 0 395.282 3.339 10 30 GGEERM C=CCCCCCNS(=O)(=O)c1cc(Cl)cc(C(=O)N(C)C)c1OC ZINC000578765948 566551494 /nfs/dbraw/zinc/55/14/94/566551494.db2.gz UBQDTLBHSARWCT-UHFFFAOYSA-N -1 0 388.917 3.075 10 30 GGEERM N#Cc1cc(C(=O)N=c2nc(-c3ccsc3)[n-]s2)cnc1C(F)(F)F ZINC000559695606 566566764 /nfs/dbraw/zinc/56/67/64/566566764.db2.gz FRQGEDGBBMUWEF-UHFFFAOYSA-N -1 0 381.364 3.226 10 30 GGEERM N#C[C@@H](NC(=O)c1cccc([O-])c1[N+](=O)[O-])c1cccc(Br)c1 ZINC000539465019 566583015 /nfs/dbraw/zinc/58/30/15/566583015.db2.gz DEZNSJSMCZFFBJ-GFCCVEGCSA-N -1 0 376.166 3.058 10 30 GGEERM N#Cc1cccc(S(=O)(=O)[N-]c2cc(Br)cc([N+](=O)[O-])c2)c1 ZINC000560012636 566584560 /nfs/dbraw/zinc/58/45/60/566584560.db2.gz KILNNXOKGYFEEO-UHFFFAOYSA-N -1 0 382.195 3.030 10 30 GGEERM Cn1nc(-c2ccsc2)cc1[N-]S(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000486559781 566597471 /nfs/dbraw/zinc/59/74/71/566597471.db2.gz IQJQGJBNTRNSMP-UHFFFAOYSA-N -1 0 378.866 3.474 10 30 GGEERM N#Cc1ccc(S(=O)(=O)[N-]c2cc(Br)cc([N+](=O)[O-])c2)cc1 ZINC000580302019 566680667 /nfs/dbraw/zinc/68/06/67/566680667.db2.gz IDPIQZXZKSNQFW-UHFFFAOYSA-N -1 0 382.195 3.030 10 30 GGEERM N#Cc1cc(S(=O)(=O)Nc2ccccc2CCCC(=O)[O-])ccc1Cl ZINC000541003525 566686276 /nfs/dbraw/zinc/68/62/76/566686276.db2.gz XEQFWKYKWIAZIM-UHFFFAOYSA-N -1 0 378.837 3.420 10 30 GGEERM CC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)cc1Cl ZINC000541164033 566699212 /nfs/dbraw/zinc/69/92/12/566699212.db2.gz DXVFKIFDGOOADH-UHFFFAOYSA-N -1 0 379.781 3.123 10 30 GGEERM C=C(C)C[C@@H](NC(=O)c1cc(Br)sc1Br)C(=O)[O-] ZINC000630324549 566722911 /nfs/dbraw/zinc/72/29/11/566722911.db2.gz FSTIPHORTAYHNM-SSDOTTSWSA-N -1 0 397.088 3.422 10 30 GGEERM COc1cc(OC)c(S(=O)(=O)[N-]c2ccc(C#N)c(Cl)c2)c(OC)c1 ZINC000488416831 566725757 /nfs/dbraw/zinc/72/57/57/566725757.db2.gz CSTWBCNKDWUWJE-UHFFFAOYSA-N -1 0 382.825 3.038 10 30 GGEERM COc1cc(S(=O)(=O)[N-]c2ccc(Br)cc2C#N)ccc1F ZINC000468853306 566737261 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GGEERM C[C@@H](NC(=O)[C@@H](C)CC#N)c1ccccc1[N-]S(=O)(=O)c1cccs1 ZINC000597438321 567698207 /nfs/dbraw/zinc/69/82/07/567698207.db2.gz DAGISEWJTAGCNW-QWHCGFSZSA-N -1 0 377.491 3.276 10 30 GGEERM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(C(=O)OC)c(Cl)c2)c1 ZINC000532724273 567730213 /nfs/dbraw/zinc/73/02/13/567730213.db2.gz OCNTYHAYLRSFCD-UHFFFAOYSA-N -1 0 381.837 3.492 10 30 GGEERM Cc1ncc([N-]S(=O)(=O)c2ccc(C#N)c(Br)c2)c(C2CC2)n1 ZINC000532894670 567742511 /nfs/dbraw/zinc/74/25/11/567742511.db2.gz IOBOGFBPMACHBM-UHFFFAOYSA-N -1 0 393.266 3.097 10 30 GGEERM C[C@@]1(C#N)CCN(C(=O)c2cc(Br)c([O-])c(Br)c2)C1 ZINC000598411279 567763856 /nfs/dbraw/zinc/76/38/56/567763856.db2.gz NFEWTJKHCQTMAH-ZDUSSCGKSA-N -1 0 388.059 3.293 10 30 GGEERM N#CC1(Cc2nc(-c3cc(F)c([O-])c(Br)c3)no2)CCOCC1 ZINC000598684186 567781843 /nfs/dbraw/zinc/78/18/43/567781843.db2.gz SLAMVSNTIWZAGO-UHFFFAOYSA-N -1 0 382.189 3.207 10 30 GGEERM O=C(C=CC1=Cc2cc(Cl)ccc2OC1)[N-]S(=O)(=O)c1cccnc1 ZINC000048532307 570252876 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Cc1cc(C(=O)CSc2[n-]c(=O)cc(C)c2C#N)c(C)n1C[C@@H]1CCCO1 ZINC000009593370 1398861026 /nfs/dbraw/zinc/86/10/26/1398861026.db2.gz BIKBKGSSTBQYKD-HNNXBMFYSA-N -1 0 385.489 3.127 10 30 GGEERM N#Cc1c2c(sc1[N-]S(=O)(=O)c1cncc(Br)c1)CCC2 ZINC000044244523 1403907141 /nfs/dbraw/zinc/90/71/41/1403907141.db2.gz FQTMLBOGFXMVPJ-UHFFFAOYSA-N -1 0 384.280 3.067 10 30 GGEERM O=C([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)[C@@H]1C[C@@H]1c1ccc(F)cc1 ZINC000048644019 1405246415 /nfs/dbraw/zinc/24/64/15/1405246415.db2.gz HFQIBJDMJMVWDH-HZPDHXFCSA-N -1 0 388.420 3.159 10 30 GGEERM CCOc1ccc(/C=C\C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)cc1OC ZINC000097993543 1410392762 /nfs/dbraw/zinc/39/27/62/1410392762.db2.gz VWRCWFAMDXXCQI-YVMONPNESA-N -1 0 386.400 3.462 10 30 GGEERM CCOc1cccc(/C=C\C(=O)c2ccc(OCC(=O)[O-])c(OC)c2)c1OC ZINC000097993551 1410392934 /nfs/dbraw/zinc/39/29/34/1410392934.db2.gz PIUZIMNRPHZOGE-NTMALXAHSA-N -1 0 386.400 3.462 10 30 GGEERM COc1cc(/C=C\C(=O)c2cccc(N3CCOCC3)c2)cc([N+](=O)[O-])c1[O-] ZINC000098002286 1410393531 /nfs/dbraw/zinc/39/35/31/1410393531.db2.gz YXBJOMRSNIEUMZ-WAYWQWQTSA-N -1 0 384.388 3.042 10 30 GGEERM N#Cc1cccc(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2c2cccc3ccccc32)c1 ZINC000171698107 1425793033 /nfs/dbraw/zinc/79/30/33/1425793033.db2.gz DITRIYCZSPTTDJ-PMACEKPBSA-N -1 0 376.437 3.320 10 30 GGEERM COc1ccc([C@@H]([N-]S(=O)(=O)c2ccc(F)c(C#N)c2)C(F)(F)F)cc1 ZINC000180746027 1430014224 /nfs/dbraw/zinc/01/42/24/1430014224.db2.gz OZONXBPAVWSDBK-OAHLLOKOSA-N -1 0 388.342 3.288 10 30 GGEERM CC(C)(C)c1[n-]n(CC(=O)N2CCC[C@H](C(F)(F)F)C2)c(=O)c1CCC#N ZINC000193674546 1433038334 /nfs/dbraw/zinc/03/83/34/1433038334.db2.gz VANQMAZIBZYZRH-LBPRGKRZSA-N -1 0 386.418 3.143 10 30 GGEERM N#CCOc1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3)cc2[O-])cc1 ZINC000194010840 1433100774 /nfs/dbraw/zinc/10/07/74/1433100774.db2.gz CEBHNSWTKRNCSO-UHFFFAOYSA-N -1 0 382.807 3.064 10 30 GGEERM CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)[N-]S(=O)(=O)c1cc(C#N)ccc1C ZINC000230220708 1433372704 /nfs/dbraw/zinc/37/27/04/1433372704.db2.gz BIQRTVPQSXTAQV-COXVUDFISA-N -1 0 378.494 3.046 10 30 GGEERM C=C(C)COc1cccc(NC(=O)N[C@]2(C(=O)[O-])C[C@@H](OCC)C2(C)C)c1 ZINC000570118259 939381405 /nfs/dbraw/zinc/38/14/05/939381405.db2.gz XKNBLJLIEXHAPY-UZLBHIALSA-N -1 0 376.453 3.421 10 30 GGEERM C=CCOc1cccc(NC(=O)N[C@@H](C(=O)[O-])c2ccc(OC)cc2OC)c1 ZINC000574910229 939730588 /nfs/dbraw/zinc/73/05/88/939730588.db2.gz HARYCKFYIAFLNT-GOSISDBHSA-N -1 0 386.404 3.216 10 30 GGEERM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1OC ZINC000039981975 533036943 /nfs/dbraw/zinc/03/69/43/533036943.db2.gz BDHMPKMEAWPVGU-LLVKDONJSA-N -1 0 399.852 3.470 10 30 GGEERM O=[N+]([O-])c1cc(Br)cc(/C=N/NC(=S)Nc2ccccc2)c1[O-] ZINC000005800050 220900920 /nfs/dbraw/zinc/90/09/20/220900920.db2.gz ONPPHTFDTXXBTP-LZYBPNLTSA-N -1 0 395.238 3.383 10 30 GGEERM Cc1sc2nc3c(C#N)cc(C(=O)c4ccccc4[O-])cn3c(=O)c2c1C ZINC000006600475 220944800 /nfs/dbraw/zinc/94/48/00/220944800.db2.gz NCIDRDQIQCBFOX-UHFFFAOYSA-N -1 0 375.409 3.334 10 30 GGEERM N#Cc1ccccc1CS(=O)(=O)[N-]c1ccccc1C(=O)NCc1ccco1 ZINC000007323596 220994455 /nfs/dbraw/zinc/99/44/55/220994455.db2.gz YNDNJRVJZGJLBZ-UHFFFAOYSA-N -1 0 395.440 3.023 10 30 GGEERM COc1cc(CN=NC(=S)Nc2cccc(C(=O)[O-])c2)cc(OC)c1OC ZINC000008683248 221049835 /nfs/dbraw/zinc/04/98/35/221049835.db2.gz SNZVVGUQFPVOMK-VXLYETTFSA-N -1 0 389.433 3.142 10 30 GGEERM C#CCOc1ccc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OC ZINC000013124007 221261301 /nfs/dbraw/zinc/26/13/01/221261301.db2.gz NJWUHLOOLLYOSU-WQRHYEAKSA-N -1 0 390.395 3.212 10 30 GGEERM Cc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)Nc3cccc(C#N)c3)c2)cc1 ZINC000015778600 221344257 /nfs/dbraw/zinc/34/42/57/221344257.db2.gz UFVATJDRWBQLIR-UHFFFAOYSA-N -1 0 392.440 3.315 10 30 GGEERM N#Cc1cccc(NC(=O)c2cncc([N-]S(=O)(=O)c3ccccc3)c2)c1 ZINC000015778598 221344404 /nfs/dbraw/zinc/34/44/04/221344404.db2.gz GQVCLCNLAVJWAS-UHFFFAOYSA-N -1 0 378.413 3.006 10 30 GGEERM CN1C(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)S/C1=N\c1cccc(O)c1 ZINC000016937176 221373218 /nfs/dbraw/zinc/37/32/18/221373218.db2.gz HBGIVDHCQAIUAJ-HFCQHAABSA-N -1 0 384.413 3.089 10 30 GGEERM COC(=O)c1ccc(/C=C2\S/C(=N\c3ccccc3C(=O)[O-])N(C)C2=O)cc1 ZINC000016934114 221373342 /nfs/dbraw/zinc/37/33/42/221373342.db2.gz VOHAOOXXQCPMMD-HBDKKIGRSA-N -1 0 396.424 3.405 10 30 GGEERM COc1ccccc1/C=C1\S/C(=N\c2ccc(O)cc2C(=O)[O-])N(C)C1=O ZINC000016930737 221373478 /nfs/dbraw/zinc/37/34/78/221373478.db2.gz MRJGKHUFGKUKTR-HFCQHAABSA-N -1 0 384.413 3.333 10 30 GGEERM CN1C(=O)/C(=C/c2nc3ccccc3[nH]2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1 ZINC000016931137 221373518 /nfs/dbraw/zinc/37/35/18/221373518.db2.gz PAQKHNFIESLVQY-RBVZTRIESA-N -1 0 394.412 3.201 10 30 GGEERM CN1C(=O)/C(=C/c2ccc(OCCC(=O)[O-])cc2)S/C1=N\c1ccc(O)cc1 ZINC000016937028 221373599 /nfs/dbraw/zinc/37/35/99/221373599.db2.gz YDCQBEPPHUFYFY-RRZDCZAYSA-N -1 0 398.440 3.480 10 30 GGEERM CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1 ZINC000016927997 221373661 /nfs/dbraw/zinc/37/36/61/221373661.db2.gz MRSHJIRCJZSJTD-HFCQHAABSA-N 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N#Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2c2cccc3ccccc32)c1 ZINC000171698122 1425792866 /nfs/dbraw/zinc/79/28/66/1425792866.db2.gz DITRIYCZSPTTDJ-WOJBJXKFSA-N -1 0 376.437 3.320 10 30 GGEERM CC(C)(C)c1ccc([C@@H](C#N)NC(=O)c2cccc(Nc3nnn[n-]3)c2)cc1 ZINC001136666921 1426633575 /nfs/dbraw/zinc/63/35/75/1426633575.db2.gz JIWYSZSBKUGYMB-QGZVFWFLSA-N -1 0 375.436 3.235 10 30 GGEERM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C#N)c(C(F)(F)F)c2)cc1 ZINC000174742993 1427343841 /nfs/dbraw/zinc/34/38/41/1427343841.db2.gz VXJZANGOUGIKCZ-UHFFFAOYSA-N -1 0 384.335 3.164 10 30 GGEERM COc1ccc([C@H]([N-]S(=O)(=O)c2ccc(F)c(C#N)c2)C(F)(F)F)cc1 ZINC000180746013 1430014466 /nfs/dbraw/zinc/01/44/66/1430014466.db2.gz OZONXBPAVWSDBK-HNNXBMFYSA-N -1 0 388.342 3.288 10 30 GGEERM CC(C)(C)c1[n-]n(CC(=O)N2CCC[C@@H](C(F)(F)F)C2)c(=O)c1CCC#N ZINC000193674561 1433038204 /nfs/dbraw/zinc/03/82/04/1433038204.db2.gz VANQMAZIBZYZRH-GFCCVEGCSA-N -1 0 386.418 3.143 10 30 GGEERM N#CCCN(Cc1ccccn1)C(=O)c1nn(-c2ccc(Cl)cc2)cc1[O-] ZINC000194035262 1433105097 /nfs/dbraw/zinc/10/50/97/1433105097.db2.gz DAMJZQDJKYDJEZ-UHFFFAOYSA-N -1 0 381.823 3.182 10 30 GGEERM COc1ccc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1O ZINC000252628061 1433863688 /nfs/dbraw/zinc/86/36/88/1433863688.db2.gz SHKWYKOLLHIYKS-DKJPCFDGSA-N -1 0 384.413 3.333 10 30 GGEERM C=CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)SC1=Nc1nnc(C)s1 ZINC000252643546 1433863717 /nfs/dbraw/zinc/86/37/17/1433863717.db2.gz ZVRLJEDGWNWBET-VLAUZXJMSA-N -1 0 386.458 3.335 10 30 GGEERM C=CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)SC1=Nc1nnc(C)s1 ZINC000252643545 1433863743 /nfs/dbraw/zinc/86/37/43/1433863743.db2.gz ZVRLJEDGWNWBET-RRDXFJRLSA-N -1 0 386.458 3.335 10 30 GGEERM CCOc1ccc(N=c2scc([O-])n2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000254419535 1433871169 /nfs/dbraw/zinc/87/11/69/1433871169.db2.gz KQJYQUALAAPUQJ-UHFFFAOYSA-N -1 0 394.449 3.176 10 30 GGEERM N#Cc1ccccc1Sc1ccccc1C(=O)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000129324903 1446254466 /nfs/dbraw/zinc/25/44/66/1446254466.db2.gz DHDNOVUMDFWEMR-OAHLLOKOSA-N -1 0 390.472 3.242 10 30 GGEERM CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H]2Oc3c(cccc3CCCC(=O)[O-])[C@@H]21 ZINC000026667090 203784856 /nfs/dbraw/zinc/78/48/56/203784856.db2.gz CTPOHARTNNSRSR-SMKJGMIXSA-N -1 0 398.499 3.286 10 30 GGEERM Cc1ccc2nc(-c3ccc(NC(=O)CC#N)cc3)sc2c1S(=O)(=O)[O-] ZINC000005782175 203826124 /nfs/dbraw/zinc/82/61/24/203826124.db2.gz ITAIHDRPLZCUND-UHFFFAOYSA-N -1 0 387.442 3.371 10 30 GGEERM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(F)c(Cl)c3)c2)c1 ZINC000003350572 204000601 /nfs/dbraw/zinc/00/06/01/204000601.db2.gz ZICUQPRORBRGER-UHFFFAOYSA-N -1 0 398.777 3.447 10 30 GGEERM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(Cc3ccc(Cl)cc3)c2)c1 ZINC000003350577 204000749 /nfs/dbraw/zinc/00/07/49/204000749.db2.gz SWTNMYJGWBXEEK-UHFFFAOYSA-N -1 0 394.814 3.367 10 30 GGEERM COc1cc(/C=C/C(=O)c2c([O-])c3ccccc3oc2=O)cc(OC)c1OC ZINC000004715986 204067633 /nfs/dbraw/zinc/06/76/33/204067633.db2.gz WQMGJNMMIFZJHL-CMDGGOBGSA-N -1 0 382.368 3.421 10 30 biogenic GGEERM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N=NCc3ccc(OC)cc3)cc21 ZINC000004473574 204045563 /nfs/dbraw/zinc/04/55/63/204045563.db2.gz MYSPMYYJDUNPIR-LSHDLFTRSA-N -1 0 383.379 3.313 10 30 GGEERM O=C([O-])c1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1 ZINC000005131266 204114413 /nfs/dbraw/zinc/11/44/13/204114413.db2.gz WSCNPOPLHBQSAA-CAOOACKPSA-N -1 0 394.250 3.173 10 30 GGEERM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCC#N)nc2c1 ZINC000007807396 204251575 /nfs/dbraw/zinc/25/15/75/204251575.db2.gz AIXQNYSLEKNYGN-UHFFFAOYSA-N -1 0 375.431 3.253 10 30 GGEERM CN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C(=O)[O-])c(O)c1 ZINC000016931106 204602631 /nfs/dbraw/zinc/60/26/31/204602631.db2.gz QHUUTEFXJIFVCV-VWWYMBSFSA-N -1 0 399.384 3.232 10 30 GGEERM CCCCCCCCCCCC1=NCC[N+]1(CCOCC(=O)[O-])CC(=O)[O-] ZINC000066078319 205240367 /nfs/dbraw/zinc/24/03/67/205240367.db2.gz YHBPDUQBTBEAFP-UHFFFAOYSA-O -1 0 385.525 3.322 10 30 GGEERM C[C@@H](Oc1cccc(C#N)c1)C(=O)N(CCC(=O)[O-])Cc1cccc(F)c1F ZINC000237503162 205683499 /nfs/dbraw/zinc/68/34/99/205683499.db2.gz SPHKFZSQYHIUQU-CYBMUJFWSA-N -1 0 388.370 3.107 10 30 GGEERM CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)[N-]S(=O)(=O)c1cc(C#N)ccc1C ZINC000230220701 206112879 /nfs/dbraw/zinc/11/28/79/206112879.db2.gz BIQRTVPQSXTAQV-XYPHTWIQSA-N -1 0 378.494 3.046 10 30 GGEERM CC(=CC(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1F ZINC000065763697 518412106 /nfs/dbraw/zinc/41/21/06/518412106.db2.gz CSSZGROFGDAKIQ-BENRWUELSA-N -1 0 377.393 3.346 10 30 GGEERM C=CCn1c(=O)sc2cc([N-]S(=O)(=O)c3ccc(F)cc3F)ccc21 ZINC000046017779 519166339 /nfs/dbraw/zinc/16/63/39/519166339.db2.gz XEEABPCFBXNCIX-UHFFFAOYSA-N -1 0 382.413 3.328 10 30 GGEERM CCOc1ccc(C([O-])=CC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1 ZINC000101355178 520872359 /nfs/dbraw/zinc/87/23/59/520872359.db2.gz XVSOGMMLBCKRGH-BOPFTXTBSA-N -1 0 386.360 3.265 10 30 GGEERM CCN(Cc1ccccc1)c1ccc(C=Nn2c(=O)c(C)n[n-]c2=S)cc1 ZINC000102976750 521374651 /nfs/dbraw/zinc/37/46/51/521374651.db2.gz JAVVGHRTJPCKIN-BKUYFWCQSA-N -1 0 379.489 3.144 10 30 GGEERM COc1cc([N+](=O)[O-])cc(/C=N\n2cnnc2SCc2ccccc2)c1[O-] ZINC000035441582 522973750 /nfs/dbraw/zinc/97/37/50/522973750.db2.gz REJOKNRLAUEKJH-OCKHKDLRSA-N -1 0 385.405 3.075 10 30 GGEERM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)c1 ZINC000059226938 524411355 /nfs/dbraw/zinc/41/13/55/524411355.db2.gz FAPGHHDNEAPLKI-UNOMPAQXSA-N -1 0 398.422 3.448 10 30 GGEERM COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc(C#N)c3)n2)c1 ZINC000073701098 525708800 /nfs/dbraw/zinc/70/88/00/525708800.db2.gz JGEFKRGWCYVEGR-UHFFFAOYSA-N -1 0 376.372 3.231 10 30 GGEERM Cc1ccc(C(=O)Nc2n[n-]c(S(=O)(=O)Cc3ccc(Cl)cc3)n2)cc1 ZINC000021356688 525948057 /nfs/dbraw/zinc/94/80/57/525948057.db2.gz FCMXQBDZAOYYDO-UHFFFAOYSA-N -1 0 390.852 3.377 10 30 GGEERM Cc1cc(=O)oc2ccc(OCC(=O)[N-]S(=O)(=O)C3CCCCC3)cc12 ZINC000058080204 526151371 /nfs/dbraw/zinc/15/13/71/526151371.db2.gz WCYJEDUQDHUMGS-UHFFFAOYSA-N -1 0 379.434 3.099 10 30 GGEERM C#C[C@]1(OS(=O)(=O)[O-])CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21C ZINC000504249613 527431546 /nfs/dbraw/zinc/43/15/46/527431546.db2.gz GCUIJBFFHDSMDP-XHHHBCLVSA-N -1 0 378.490 3.320 10 30 GGEERM C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)[O-])ccc4[C@H]3CC[C@@]21C ZINC000005764466 560203095 /nfs/dbraw/zinc/20/30/95/560203095.db2.gz WLGIWVFFGMPRLM-SLHNCBLASA-N -1 0 376.474 3.089 10 30 in-vitro GGEERM N#Cc1ccsc1C(=O)Nc1cccc(S(=O)(=O)[N-]c2nccs2)c1 ZINC000120042479 564302087 /nfs/dbraw/zinc/30/20/87/564302087.db2.gz LJPSNKRLHQYYHF-UHFFFAOYSA-N -1 0 390.471 3.129 10 30 GGEERM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2ccc(F)c(F)c2F)s1 ZINC000032891713 564407460 /nfs/dbraw/zinc/40/74/60/564407460.db2.gz IHCARYWEAYYWDZ-UHFFFAOYSA-N -1 0 392.384 3.268 10 30 GGEERM CCOC(=O)N=c1[n-]nc(SCC(=O)Nc2ccc3c(c2)CCC3)s1 ZINC000032891735 564407591 /nfs/dbraw/zinc/40/75/91/564407591.db2.gz LCQPXLYZMILEHT-UHFFFAOYSA-N -1 0 378.479 3.340 10 30 GGEERM COCCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1c(F)cccc1Cl ZINC000126430285 564548678 /nfs/dbraw/zinc/54/86/78/564548678.db2.gz GPRMXZZKSSQXMX-UHFFFAOYSA-N -1 0 384.816 3.177 10 30 GGEERM CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000055567434 564624090 /nfs/dbraw/zinc/62/40/90/564624090.db2.gz CBYZHJGBRHFOII-UHFFFAOYSA-N -1 0 377.853 3.152 10 30 GGEERM CSc1[n-]c(=O)c(C(=O)N(C)[C@@H](C)Cc2ccc(Cl)cc2)cc1C#N ZINC000129233079 564642401 /nfs/dbraw/zinc/64/24/01/564642401.db2.gz XSPATSHLVWSHRN-NSHDSACASA-N -1 0 375.881 3.325 10 30 GGEERM CSc1[n-]c(=O)c(C(=O)N[C@@H]2C[C@H]2c2c(F)cccc2Cl)cc1C#N ZINC000129824085 564661847 /nfs/dbraw/zinc/66/18/47/564661847.db2.gz XELLUWAZZBZKBM-NOZJJQNGSA-N -1 0 377.828 3.047 10 30 GGEERM N#CC(=C([O-])c1coc(Br)c1)c1nc(N)nc(Nc2ccccc2)n1 ZINC000069934873 564848446 /nfs/dbraw/zinc/84/84/46/564848446.db2.gz UPXDCSKUBVHKMQ-NSHDSACASA-N -1 0 399.208 3.043 10 30 GGEERM CSc1[n-]c(=O)c(C(=O)NCC(C)(C)c2ccccc2Cl)cc1C#N ZINC000102792096 564935797 /nfs/dbraw/zinc/93/57/97/564935797.db2.gz ODLZXCBZIXLHBE-UHFFFAOYSA-N -1 0 375.881 3.329 10 30 GGEERM CSc1[n-]c(=O)c(C(=O)N[C@H](C)c2nc(C(C)(C)C)cs2)cc1C#N ZINC000106920597 564992328 /nfs/dbraw/zinc/99/23/28/564992328.db2.gz SHZCRBFUIMNNTE-SECBINFHSA-N -1 0 376.507 3.213 10 30 GGEERM Cc1c(Cl)cc(S(=O)(=O)[N-]c2nn(C(C)C)cc2C#N)cc1[N+](=O)[O-] ZINC000160662742 565255054 /nfs/dbraw/zinc/25/50/54/565255054.db2.gz CXIJPCXBTJSMDE-UHFFFAOYSA-N -1 0 383.817 3.007 10 30 GGEERM C=CCCCN(C)S(=O)(=O)c1cc(C(=O)[O-])cc(Br)c1C ZINC000169148637 565382243 /nfs/dbraw/zinc/38/22/43/565382243.db2.gz RILBJWUGKAFWIQ-UHFFFAOYSA-N -1 0 376.272 3.042 10 30 GGEERM Cc1nc(C2CCCC2)sc1C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000170645567 565384867 /nfs/dbraw/zinc/38/48/67/565384867.db2.gz CYBSDMJVDCUEBZ-UHFFFAOYSA-N -1 0 375.475 3.100 10 30 GGEERM CC[C@@H](/N=C(/[O-])c1cc(Br)c(C)n(C)c1=O)c1c(C)nn(C)c1C ZINC000330987193 565733397 /nfs/dbraw/zinc/73/33/97/565733397.db2.gz XFJQYSWGKPYJMA-CQSZACIVSA-N -1 0 395.301 3.262 10 30 GGEERM CC(=O)Nc1cc(F)c(F)cc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000195449454 565884435 /nfs/dbraw/zinc/88/44/35/565884435.db2.gz BXUMHSVTOIJZOZ-UHFFFAOYSA-N -1 0 385.779 3.249 10 30 GGEERM COc1cc(S(=O)(=O)[N-]c2ncccc2OCCCC#N)ccc1Cl ZINC000414434151 565931872 /nfs/dbraw/zinc/93/18/72/565931872.db2.gz CPLDDCVRYGFQAM-UHFFFAOYSA-N -1 0 381.841 3.227 10 30 GGEERM N#CC(=C([O-])c1cnn2cc(Br)cnc12)c1nc2ccccc2o1 ZINC000179988076 566023742 /nfs/dbraw/zinc/02/37/42/566023742.db2.gz LEPJALIMVNOWBS-SNVBAGLBSA-N -1 0 382.177 3.123 10 30 GGEERM N#Cc1ccc([N-]S(=O)(=O)c2cc3c(cc2Cl)OCCO3)cc1Cl ZINC000180176035 566040271 /nfs/dbraw/zinc/04/02/71/566040271.db2.gz QUYHBUCCLPKQQG-UHFFFAOYSA-N -1 0 385.228 3.437 10 30 GGEERM Cc1c(Cl)cccc1S(=O)(=O)[N-]c1cc(C#N)c(Br)cn1 ZINC000180759045 566086789 /nfs/dbraw/zinc/08/67/89/566086789.db2.gz GDMNYFXPVAIIOX-UHFFFAOYSA-N -1 0 386.658 3.478 10 30 GGEERM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(Cl)c(Cl)c2)c1=O ZINC000252460495 566114714 /nfs/dbraw/zinc/11/47/14/566114714.db2.gz FWMNYMLKSYBLLD-UHFFFAOYSA-N -1 0 392.271 3.251 10 30 GGEERM Oc1ccc(Br)cc1C=NNc1nnc2c3ccccc3nc-2[n-]1 ZINC000252640261 566115481 /nfs/dbraw/zinc/11/54/81/566115481.db2.gz YSDSXGYGWQGOAL-UHFFFAOYSA-N -1 0 383.209 3.420 10 30 GGEERM C[C@H]1CCCc2nc(S(=O)(=O)[N-]c3ccc(Br)c(C#N)c3)cn21 ZINC000416967871 566116883 /nfs/dbraw/zinc/11/68/83/566116883.db2.gz XMQWIEJAMMBZPY-JTQLQIEISA-N -1 0 395.282 3.215 10 30 GGEERM COc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(C)c1C#N ZINC000181146415 566119520 /nfs/dbraw/zinc/11/95/20/566119520.db2.gz ZSGJVCZYXAHQBU-UHFFFAOYSA-N -1 0 381.251 3.439 10 30 GGEERM Cc1nc([N-]S(=O)(=O)c2ccc(C(F)(F)F)nc2)sc1SCC#N ZINC000181311053 566131216 /nfs/dbraw/zinc/13/12/16/566131216.db2.gz YFDZQMOTNLBBBV-UHFFFAOYSA-N -1 0 394.425 3.282 10 30 GGEERM C[C@@H](C(=O)[O-])[C@H](NCc1nc(C#N)cs1)c1ccc(Br)cc1 ZINC000417639341 566169355 /nfs/dbraw/zinc/16/93/55/566169355.db2.gz LXOPYJKFJIPYSA-OTYXRUKQSA-N -1 0 380.267 3.329 10 30 GGEERM CCC(F)(F)CNC(=O)N=c1[n-]nc(SCc2ccc(C#N)cc2)s1 ZINC000599720946 566290207 /nfs/dbraw/zinc/29/02/07/566290207.db2.gz SILWGCRKHVVCJO-UHFFFAOYSA-N -1 0 383.449 3.291 10 30 GGEERM N#Cc1cc(Cl)c(C(=O)N=c2nc(C3CCOCC3)[n-]s2)c(Cl)c1 ZINC000600513133 566343421 /nfs/dbraw/zinc/34/34/21/566343421.db2.gz DMBHAHKPCKLSSY-UHFFFAOYSA-N -1 0 383.260 3.285 10 30 GGEERM Cc1cc(S(=O)(=O)[N-]c2ccn(-c3cccc(F)c3C#N)n2)c(C)s1 ZINC000510116537 566364933 /nfs/dbraw/zinc/36/49/33/566364933.db2.gz GTDVYAQSQQXANY-UHFFFAOYSA-N -1 0 376.438 3.362 10 30 GGEERM COCc1ccccc1CS(=O)(=O)[N-]c1nc(C)c(SCC#N)s1 ZINC000576903120 566388598 /nfs/dbraw/zinc/38/85/98/566388598.db2.gz SWWWKQCUSGYACS-UHFFFAOYSA-N -1 0 383.520 3.156 10 30 GGEERM CCc1cc(C(=O)OC)c([N-]S(=O)(=O)Cc2ccc(CC#N)cc2)s1 ZINC000576992363 566397080 /nfs/dbraw/zinc/39/70/80/566397080.db2.gz KKELVMIWJGHZLW-UHFFFAOYSA-N -1 0 378.475 3.105 10 30 GGEERM CCn1nc(C)c(S(=O)(=O)[N-]c2ccc(Br)c(C#N)c2C)c1C ZINC000424071556 566509184 /nfs/dbraw/zinc/50/91/84/566509184.db2.gz USBHBFYOFXNQEQ-UHFFFAOYSA-N -1 0 397.298 3.263 10 30 GGEERM N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@@H](c1nccs1)C(F)(F)F ZINC000559139757 566528025 /nfs/dbraw/zinc/52/80/25/566528025.db2.gz APQBAIZFDYHNDS-JTQLQIEISA-N -1 0 381.788 3.250 10 30 GGEERM N#C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1cccc(C(F)(F)F)c1 ZINC000538848905 566540574 /nfs/dbraw/zinc/54/05/74/566540574.db2.gz YGPPXSWSJHVXTE-SNVBAGLBSA-N -1 0 391.352 3.218 10 30 GGEERM N#C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1cccc(C(F)(F)F)c1 ZINC000538848904 566540781 /nfs/dbraw/zinc/54/07/81/566540781.db2.gz YGPPXSWSJHVXTE-JTQLQIEISA-N -1 0 391.352 3.218 10 30 GGEERM N#Cc1ccc2ncc(/C=C\c3nc(C(=O)[O-])c(Br)s3)n2c1 ZINC000485998778 566547510 /nfs/dbraw/zinc/54/75/10/566547510.db2.gz BHPHTUKWDVMNIM-RQOWECAXSA-N -1 0 375.207 3.294 10 30 GGEERM C=CCCCS(=O)(=O)N[C@@H](c1ccc(Br)cc1)[C@H](C)C(=O)[O-] ZINC000515274720 566702208 /nfs/dbraw/zinc/70/22/08/566702208.db2.gz WDSWAXCEJJTKNZ-SMDDNHRTSA-N -1 0 390.299 3.097 10 30 GGEERM COc1ccc([N-]S(=O)(=O)c2ccc(C#N)c(Cl)c2)c(OC)c1OC ZINC000609023230 566746624 /nfs/dbraw/zinc/74/66/24/566746624.db2.gz LWIROWSWGQHMRI-UHFFFAOYSA-N -1 0 382.825 3.038 10 30 GGEERM N#CC1CCN(C(=O)N=c2[n-]nc(SCc3ccc(F)cc3)s2)CC1 ZINC000609204671 566754556 /nfs/dbraw/zinc/75/45/56/566754556.db2.gz CHZHZYUCXODPHJ-UHFFFAOYSA-N -1 0 377.470 3.159 10 30 GGEERM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)cc2O)cc1F ZINC000427317388 566765450 /nfs/dbraw/zinc/76/54/50/566765450.db2.gz WKTBRWRQVHGVNS-UHFFFAOYSA-N -1 0 376.287 3.102 10 30 GGEERM Cc1ncc(S(=O)(=O)[N-]c2ccc(Cl)cc2OCC(F)F)cc1C#N ZINC000427313433 566766061 /nfs/dbraw/zinc/76/60/61/566766061.db2.gz FIZPQEMQBBBLAT-UHFFFAOYSA-N -1 0 387.795 3.360 10 30 GGEERM O=S(=O)(c1cc([O-])cc(F)c1)N1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1 ZINC000631786353 566825779 /nfs/dbraw/zinc/82/57/79/566825779.db2.gz XZUUISQHSTVODK-YUMQZZPRSA-N -1 0 395.296 3.283 10 30 GGEERM O=S(=O)([N-][C@H](C[C@H]1CCCO1)C(F)(F)F)c1c(F)c(F)cc(F)c1F ZINC000655662082 566830496 /nfs/dbraw/zinc/83/04/96/566830496.db2.gz NGZXXCMXTKKJQB-HZGVNTEJSA-N -1 0 395.296 3.021 10 30 GGEERM O=S(=O)(c1cc([O-])cc(F)c1)N1CCC(C(F)(F)F)(C(F)(F)F)C1 ZINC000631985087 566837950 /nfs/dbraw/zinc/83/79/50/566837950.db2.gz SWHKCWIEBNTARW-UHFFFAOYSA-N -1 0 381.269 3.037 10 30 GGEERM CSc1[n-]c(=O)c(C(=O)NCc2cccc(C)c2Br)cc1C#N ZINC000470322267 566863758 /nfs/dbraw/zinc/86/37/58/566863758.db2.gz HRIFQENAAVTKDL-UHFFFAOYSA-N -1 0 392.278 3.382 10 30 GGEERM Cc1cc(S(=O)(=O)[N-]c2cc(Br)cc([N+](=O)[O-])c2)ccc1C#N ZINC000582895686 566903230 /nfs/dbraw/zinc/90/32/30/566903230.db2.gz LCKSIQQRTUVWMR-UHFFFAOYSA-N -1 0 396.222 3.338 10 30 GGEERM CCOC(=O)c1csc(C(C#N)=C([O-])c2sc([C@@H](C)OC)nc2C)n1 ZINC000429723730 566946664 /nfs/dbraw/zinc/94/66/64/566946664.db2.gz KXQHDYNQRZMUDU-NXEZZACHSA-N -1 0 379.463 3.282 10 30 GGEERM CCOC(=O)c1csc(C(C#N)=C([O-])c2sc([C@@H](C)OC)nc2C)n1 ZINC000429723733 566946786 /nfs/dbraw/zinc/94/67/86/566946786.db2.gz KXQHDYNQRZMUDU-ZJUUUORDSA-N -1 0 379.463 3.282 10 30 GGEERM Cc1nc([N-]S(=O)(=O)Cc2ccc(CC#N)cc2)sc1SCC#N ZINC000583693569 566975322 /nfs/dbraw/zinc/97/53/22/566975322.db2.gz YYTHFMBHOUWXCA-UHFFFAOYSA-N -1 0 378.504 3.075 10 30 GGEERM N#Cc1cc(S(=O)(=O)[N-]c2nnc(-c3ccc(F)cc3)o2)ccc1Cl ZINC000430619700 567024860 /nfs/dbraw/zinc/02/48/60/567024860.db2.gz AINAFAICBNMTEQ-UHFFFAOYSA-N -1 0 378.772 3.202 10 30 GGEERM N#Cc1ccc(S(=O)(=O)NCCC2(CC(=O)[O-])CCCCC2)c(Cl)c1 ZINC000521203138 567049356 /nfs/dbraw/zinc/04/93/56/567049356.db2.gz JJMCMCKRACXIAM-UHFFFAOYSA-N -1 0 384.885 3.305 10 30 GGEERM CCc1cc(C#N)c([N-]S(=O)(=O)c2cc3c(cc2Cl)OCCO3)s1 ZINC000565602541 567080942 /nfs/dbraw/zinc/08/09/42/567080942.db2.gz CYBGCTIFPCFVIE-UHFFFAOYSA-N -1 0 384.866 3.408 10 30 GGEERM CC(C)[C@H](C#N)NC(=O)c1cnc2c(Cl)cc(Br)cc2c1O ZINC000588067110 567110609 /nfs/dbraw/zinc/11/06/09/567110609.db2.gz WDBSQSOTDZKFBN-LBPRGKRZSA-N -1 0 382.645 3.222 10 30 GGEERM N#Cc1cc(S(=O)(=O)[N-]c2noc(-c3ccc(Cl)cc3)n2)ccc1Cl ZINC000566711638 567182750 /nfs/dbraw/zinc/18/27/50/567182750.db2.gz LOIDSPPYHWKPJU-UHFFFAOYSA-N -1 0 395.227 3.138 10 30 GGEERM Cc1nc([N-]S(=O)(=O)c2ccc(C#N)c(Br)c2)cc(C2CC2)n1 ZINC000432947169 567207722 /nfs/dbraw/zinc/20/77/22/567207722.db2.gz DVIUGUDBQHEVSJ-UHFFFAOYSA-N -1 0 393.266 3.097 10 30 GGEERM N#Cc1ccc(S(=O)(=O)[N-]c2nc3cc(F)ccc3[nH]2)cc1Br ZINC000432973233 567211689 /nfs/dbraw/zinc/21/16/89/567211689.db2.gz UXXZTCIBIOFNMX-UHFFFAOYSA-N -1 0 395.213 3.137 10 30 GGEERM CCc1cc(C#N)c([N-]S(=O)(=O)c2ccc(C(=O)OC)c(Cl)c2)s1 ZINC000590592667 567234067 /nfs/dbraw/zinc/23/40/67/567234067.db2.gz KBHYUOYDUJKXIQ-UHFFFAOYSA-N -1 0 384.866 3.423 10 30 GGEERM N#C[C@H](NC(=O)c1cc([O-])cc([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000475386781 567245118 /nfs/dbraw/zinc/24/51/18/567245118.db2.gz BYTWEGSHQGJBGU-AWEZNQCLSA-N -1 0 376.166 3.058 10 30 GGEERM CC(C)[C@@H](C(=O)[O-])N(Cc1ccccc1Cl)S(=O)(=O)CCCCC#N ZINC000547889612 567256408 /nfs/dbraw/zinc/25/64/08/567256408.db2.gz QLXXDGNUIJBUBO-INIZCTEOSA-N -1 0 386.901 3.275 10 30 GGEERM N#CC1(CS(=O)(=O)N(CCC(=O)[O-])Cc2ccc(Cl)cc2)CCCC1 ZINC000547897051 567258067 /nfs/dbraw/zinc/25/80/67/567258067.db2.gz QHIPVEMECQIVME-UHFFFAOYSA-N -1 0 384.885 3.030 10 30 GGEERM C[C@@H](C(=O)[O-])N(Cc1ccccc1Cl)S(=O)(=O)CC1(C#N)CCCC1 ZINC000548220870 567292825 /nfs/dbraw/zinc/29/28/25/567292825.db2.gz LATPBWOQRNZKHD-ZDUSSCGKSA-N -1 0 384.885 3.029 10 30 GGEERM CC(C)[C@H](C(=O)[O-])N(Cc1cccc(Cl)c1)S(=O)(=O)CCCCC#N ZINC000548239646 567295404 /nfs/dbraw/zinc/29/54/04/567295404.db2.gz CCZVAIRZXQRYRY-MRXNPFEDSA-N -1 0 386.901 3.275 10 30 GGEERM CO[C@@H](CNC(=O)c1cc(C#N)c(SC)[n-]c1=O)c1cccc(Cl)c1 ZINC000476463771 567325630 /nfs/dbraw/zinc/32/56/30/567325630.db2.gz VGWZOCQFTPQFHM-AWEZNQCLSA-N -1 0 377.853 3.152 10 30 GGEERM CSc1[n-]c(=O)c(C(=O)N(C)Cc2nc(C(F)(F)F)cs2)cc1C#N ZINC000476456946 567325711 /nfs/dbraw/zinc/32/57/11/567325711.db2.gz JAYKCJOASHUBAS-UHFFFAOYSA-N -1 0 388.396 3.128 10 30 GGEERM CSc1[n-]c(=O)c(C(=O)NC[C@@H](C)Oc2ccc(Cl)cc2)cc1C#N ZINC000476461227 567326130 /nfs/dbraw/zinc/32/61/30/567326130.db2.gz NNCGAGLWFMRFMA-SNVBAGLBSA-N -1 0 377.853 3.231 10 30 GGEERM COc1ncc(S(=O)(=O)[N-]c2cccc(OCCCC#N)c2)cc1Cl ZINC000592351224 567330996 /nfs/dbraw/zinc/33/09/96/567330996.db2.gz IARZYTQGMSHDOJ-UHFFFAOYSA-N -1 0 381.841 3.227 10 30 GGEERM COc1ncc(S(=O)(=O)[N-]c2ccc(OC(C)C)c(C#N)c2)cc1Cl ZINC000592353703 567332155 /nfs/dbraw/zinc/33/21/55/567332155.db2.gz IXARWGZILLESBE-UHFFFAOYSA-N -1 0 381.841 3.203 10 30 GGEERM N#Cc1cc(Br)ccc1[N-]S(=O)(=O)CCCC1CCOCC1 ZINC000592383449 567335631 /nfs/dbraw/zinc/33/56/31/567335631.db2.gz VNLBSKBQOUVISC-UHFFFAOYSA-N -1 0 387.299 3.269 10 30 GGEERM CC1(C)SC[C@H]1NC(=O)N=c1[n-]nc(SCc2ccc(C#N)cc2)s1 ZINC000548970868 567364755 /nfs/dbraw/zinc/36/47/55/567364755.db2.gz JDUHOXLAVUNTOH-GFCCVEGCSA-N -1 0 391.547 3.139 10 30 GGEERM N#Cc1cccnc1[N-]S(=O)(=O)c1cc(Br)cc2cccnc21 ZINC000568990565 567372110 /nfs/dbraw/zinc/37/21/10/567372110.db2.gz LAJZQUZUCAMDEE-UHFFFAOYSA-N -1 0 389.234 3.065 10 30 GGEERM Cc1ccc([N-]S(=O)(=O)c2ccsc2C#N)c(OC[C@@H]2CCCO2)c1 ZINC000593197324 567394830 /nfs/dbraw/zinc/39/48/30/567394830.db2.gz WPZNEHPYPDEQKA-ZDUSSCGKSA-N -1 0 378.475 3.287 10 30 GGEERM COC(=O)c1sc([N-]S(=O)(=O)c2ccc(C(C)(C)C#N)cc2)cc1C ZINC000593200659 567394887 /nfs/dbraw/zinc/39/48/87/567394887.db2.gz VIXXKDFTNQLLOG-UHFFFAOYSA-N -1 0 378.475 3.445 10 30 GGEERM CCNc1ccc(C(=O)OCC)cc1[N-]S(=O)(=O)c1ccsc1C#N ZINC000593201488 567395295 /nfs/dbraw/zinc/39/52/95/567395295.db2.gz XLRGYXFBRHSJDN-UHFFFAOYSA-N -1 0 379.463 3.029 10 30 GGEERM N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@H](c1nccs1)C(F)(F)F ZINC000549520679 567395623 /nfs/dbraw/zinc/39/56/23/567395623.db2.gz YOPNTVUDUAEFIK-SNVBAGLBSA-N -1 0 381.788 3.250 10 30 GGEERM COC1(CS(=O)(=O)[N-]c2ccccc2S[C@@H](C)CC#N)CCOCC1 ZINC000593204786 567396310 /nfs/dbraw/zinc/39/63/10/567396310.db2.gz QWDJGEVQXWGMLF-AWEZNQCLSA-N -1 0 384.523 3.018 10 30 GGEERM N#Cc1sccc1S(=O)(=O)[N-]c1ccc(OCC2CCOCC2)cc1 ZINC000593202974 567396849 /nfs/dbraw/zinc/39/68/49/567396849.db2.gz BALJNKJOLBTHGH-UHFFFAOYSA-N -1 0 378.475 3.226 10 30 GGEERM C=CCOCCCNC(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000618526251 567397050 /nfs/dbraw/zinc/39/70/50/567397050.db2.gz OOQDGIHLHQOWGW-UHFFFAOYSA-N -1 0 393.075 3.240 10 30 GGEERM N#Cc1ccc(CS(=O)(=O)c2n[n-]c(=NC3CCCCC3)s2)c(Cl)c1 ZINC000593210930 567397660 /nfs/dbraw/zinc/39/76/60/567397660.db2.gz KVUQXUQJMOTSKY-UHFFFAOYSA-N -1 0 396.925 3.204 10 30 GGEERM N#Cc1sccc1S(=O)(=O)[N-]c1cc(Cl)ccc1OC[C@H]1CCOC1 ZINC000593211984 567398282 /nfs/dbraw/zinc/39/82/82/567398282.db2.gz UPDWRUXZALIZRT-NSHDSACASA-N -1 0 398.893 3.489 10 30 GGEERM COC[C@@H](C)Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccsc1C#N ZINC000593209818 567398621 /nfs/dbraw/zinc/39/86/21/567398621.db2.gz AXFCNMWCEKJPFV-SNVBAGLBSA-N -1 0 386.882 3.488 10 30 GGEERM CCOc1cccc(CNS(=O)(=O)c2ccsc2C#N)c1OC(F)F ZINC000593559474 567423776 /nfs/dbraw/zinc/42/37/76/567423776.db2.gz JDFVCSQSBVOGMD-UHFFFAOYSA-N -1 0 388.417 3.098 10 30 GGEERM N#Cc1ccc(OCCNC(=O)c2cc(Br)cc(Cl)c2[O-])cc1 ZINC000436775108 567451805 /nfs/dbraw/zinc/45/18/05/567451805.db2.gz YLIKSTDGAGHAAT-UHFFFAOYSA-N -1 0 395.640 3.489 10 30 GGEERM N#C[C@H](NC(=O)c1ccc([O-])c([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000436941453 567468961 /nfs/dbraw/zinc/46/89/61/567468961.db2.gz QLZODRXIPOOWPG-LBPRGKRZSA-N -1 0 376.166 3.058 10 30 GGEERM Cc1ccc([C@H]([N-]S(=O)(=O)Cc2cc(C#N)ccc2F)C(F)(F)F)o1 ZINC000594481537 567480095 /nfs/dbraw/zinc/48/00/95/567480095.db2.gz PQWOMKWTWACOPN-AWEZNQCLSA-N -1 0 376.331 3.322 10 30 GGEERM CC(C)(C(=O)[O-])[C@H](NS(=O)(=O)CCCC#N)c1cc(Cl)cc(Cl)c1 ZINC000594673770 567494221 /nfs/dbraw/zinc/49/42/21/567494221.db2.gz VVVNLYLEOILWEK-CYBMUJFWSA-N -1 0 393.292 3.368 10 30 GGEERM CC[C@@H]1CC[C@H](C(=O)[O-])N1S(=O)(=O)c1sc2ccc(C#N)cc2c1C ZINC000594681439 567497408 /nfs/dbraw/zinc/49/74/08/567497408.db2.gz OSEGMWNJQONNOL-TZMCWYRMSA-N -1 0 378.475 3.098 10 30 GGEERM COC(=O)c1sc(C)cc1[N-]S(=O)(=O)c1ccc(C(C)(C)C#N)cc1 ZINC000594697732 567500872 /nfs/dbraw/zinc/50/08/72/567500872.db2.gz QKFCIELZNZXHER-UHFFFAOYSA-N -1 0 378.475 3.445 10 30 GGEERM 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570934387 /nfs/dbraw/zinc/93/43/87/570934387.db2.gz XHQVFFLTMRQVCW-UHFFFAOYSA-N -1 0 385.348 3.068 10 30 GGEERM O=C([N-]S(=O)(=O)c1ccc2c(c1)OCCO2)[C@@H]1C[C@H]1c1ccccc1F ZINC000084502114 571019535 /nfs/dbraw/zinc/01/95/35/571019535.db2.gz QOZDVFJQTOPAJW-UONOGXRCSA-N -1 0 377.393 3.046 10 30 GGEERM N#Cc1cc(C(=O)c2cc(F)ccc2[O-])cn(Cc2ccc(Cl)cc2)c1=O ZINC000003249971 1398329842 /nfs/dbraw/zinc/32/98/42/1398329842.db2.gz RWZLXKIAZCXLHX-UHFFFAOYSA-N -1 0 382.778 3.497 10 30 GGEERM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(Cl)cc3)c2)c1 ZINC000003250978 1398330119 /nfs/dbraw/zinc/33/01/19/1398330119.db2.gz TUJIUAQQIUIIFT-UHFFFAOYSA-N -1 0 380.787 3.308 10 30 GGEERM COc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3[O-])cc(C#N)c2=O)cc1 ZINC000003252057 1398330174 /nfs/dbraw/zinc/33/01/74/1398330174.db2.gz ZXZMLXABYKTVKF-UHFFFAOYSA-N -1 0 380.787 3.308 10 30 GGEERM O=C([N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]1c1ccc(F)cc1 ZINC000048537031 1405219526 /nfs/dbraw/zinc/21/95/26/1405219526.db2.gz 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399.422 3.478 10 30 GGEERM Cc1ccc(C(=O)Nc2cccc(C=CC([O-])=C3C(=O)C=C(C)OC3=O)c2)cc1 ZINC000103337880 1410849742 /nfs/dbraw/zinc/84/97/42/1410849742.db2.gz FBZAMKZCMVWLSZ-OGECGYFKSA-N -1 0 389.407 3.476 10 30 GGEERM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2c2ccc3ccccc3c2)c1 ZINC000108939386 1411646977 /nfs/dbraw/zinc/64/69/77/1411646977.db2.gz GBTBIRJSWRVYLL-LEWJYISDSA-N -1 0 390.464 3.461 10 30 GGEERM C[C@@H]1CN(c2ccccc2[N-]S(=O)(=O)c2ccc(C#N)cc2F)C[C@H](C)O1 ZINC000125501741 1415215236 /nfs/dbraw/zinc/21/52/36/1415215236.db2.gz GTFWFHXSBOZXNI-OKILXGFUSA-N -1 0 389.452 3.112 10 30 GGEERM CCCCCNC(=O)C(C#N)=C([O-])c1ccc(C)c(I)c1 ZINC000171265899 1425583163 /nfs/dbraw/zinc/58/31/63/1425583163.db2.gz GBDGMXOVPAGIHU-ZDUSSCGKSA-N -1 0 398.244 3.229 10 30 GGEERM COC(=O)c1ccc(/C=C2/SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000252626005 1433863570 /nfs/dbraw/zinc/86/35/70/1433863570.db2.gz QUBUJTFKULIHTQ-QBFISPORSA-N -1 0 396.424 3.405 10 30 GGEERM 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564192699 /nfs/dbraw/zinc/19/26/99/564192699.db2.gz ZMUMRGGIBJPWNO-WEVVVXLNSA-N -1 0 388.264 3.246 10 30 GGEERM [O-]c1c(Br)cc(C=NNc2n[nH]c(=S)[nH]2)cc1Br ZINC000006328593 564222289 /nfs/dbraw/zinc/22/22/89/564222289.db2.gz IKEAWMWZROOZTL-KGVSQERTSA-N -1 0 393.064 3.144 10 30 GGEERM CCOC(=O)N=c1[n-]nc(SCC(=O)NCc2ccc(Cl)cc2)s1 ZINC000032891693 564407513 /nfs/dbraw/zinc/40/75/13/564407513.db2.gz OKAZHBBVKGYBFN-UHFFFAOYSA-N -1 0 386.886 3.182 10 30 GGEERM N#Cc1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2-n2cncn2)ccc1Cl ZINC000055571975 564624223 /nfs/dbraw/zinc/62/42/23/564624223.db2.gz PRBNRBPPAJFKEQ-UHFFFAOYSA-N -1 0 394.243 3.247 10 30 GGEERM N#Cc1cc(S(=O)(=O)[N-]c2ccc(OCC(F)(F)F)nc2)ccc1Cl ZINC000055594864 564625287 /nfs/dbraw/zinc/62/52/87/564625287.db2.gz SJCYXDZVQUWSQM-UHFFFAOYSA-N -1 0 391.758 3.349 10 30 GGEERM COCCCOc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000057120924 564660540 /nfs/dbraw/zinc/66/05/40/564660540.db2.gz HNSDZEGBMVXYAB-UHFFFAOYSA-N -1 0 380.853 3.428 10 30 GGEERM 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ZINC000560452492 566627238 /nfs/dbraw/zinc/62/72/38/566627238.db2.gz OTAPYFJKBKIVCG-UHFFFAOYSA-N -1 0 383.882 3.363 10 30 GGEERM CSc1[n-]c(=O)c(C(=O)NCc2ccsc2Br)cc1C#N ZINC000514010898 566638179 /nfs/dbraw/zinc/63/81/79/566638179.db2.gz HGQIGAJVRUKPBG-UHFFFAOYSA-N -1 0 384.280 3.135 10 30 GGEERM C[C@@H](C1CCCCC1)N(CC(=O)[O-])S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000514986911 566682504 /nfs/dbraw/zinc/68/25/04/566682504.db2.gz LRAKMJRWRXAKIS-LBPRGKRZSA-N -1 0 384.885 3.256 10 30 GGEERM Cc1nc(C)c(S(=O)(=O)[N-]c2ccn(-c3ccc(Cl)cc3C#N)n2)s1 ZINC000541125141 566698476 /nfs/dbraw/zinc/69/84/76/566698476.db2.gz QMDNDLGEDHGGCJ-UHFFFAOYSA-N -1 0 393.881 3.272 10 30 GGEERM C=CCCCS(=O)(=O)N[C@@H](c1ccc(Br)cc1)[C@@H](C)C(=O)[O-] ZINC000515274717 566702589 /nfs/dbraw/zinc/70/25/89/566702589.db2.gz WDSWAXCEJJTKNZ-BXUZGUMPSA-N -1 0 390.299 3.097 10 30 GGEERM O=S(=O)([N-]c1cc(C(F)(F)F)[nH]n1)c1cccc(OC(F)(F)F)c1F ZINC000427284947 566764321 /nfs/dbraw/zinc/76/43/21/566764321.db2.gz RDQIFOKPTQEVQT-UHFFFAOYSA-N 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3.383 10 30 GGEERM C=CCN1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)[O-])cc2C1=O ZINC000008429638 209162311 /nfs/dbraw/zinc/16/23/11/209162311.db2.gz IDWGKXIOKTYNMG-UHFFFAOYSA-N -1 0 384.775 3.073 10 30 GGEERM N#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCCCC3)cs2)cc1 ZINC000045961633 210829701 /nfs/dbraw/zinc/82/97/01/210829701.db2.gz MNXLEBDANZGDSU-UHFFFAOYSA-N -1 0 375.475 3.047 10 30 GGEERM COc1ccc(/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccc(OC)cc2)cc1 ZINC000020248032 210324615 /nfs/dbraw/zinc/32/46/15/210324615.db2.gz ODNUDZAJMYYPQF-JVMRMLDLSA-N -1 0 386.429 3.315 10 30 GGEERM C=C(C)OC(=O)[C@@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095079551 518642072 /nfs/dbraw/zinc/64/20/72/518642072.db2.gz NCFIDGHNRUVIIT-LJQANCHMSA-N -1 0 395.411 3.445 10 30 GGEERM CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H]([NH3+])COP(=O)([O-])[O-] ZINC000095636496 520008193 /nfs/dbraw/zinc/00/81/93/520008193.db2.gz AYGOSKULTISFCW-SQNIBIBYSA-N -1 0 397.493 3.236 10 30 in-vitro GGEERM CCOc1ccc(C([O-])=CC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000101355175 520872621 /nfs/dbraw/zinc/87/26/21/520872621.db2.gz DNUMJXKFGZMTHF-BOPFTXTBSA-N -1 0 386.360 3.265 10 30 GGEERM CCOc1cccc2c1OCC(C(=O)[N-]S(=O)(=O)c1ccc(F)cc1F)=C2 ZINC000058406878 521429338 /nfs/dbraw/zinc/42/93/38/521429338.db2.gz QEDFDRZYZMTHIR-UHFFFAOYSA-N -1 0 395.383 3.485 10 30 GGEERM COc1cc(C(=O)/C=C\c2cc3c(c(Cl)c2)OCO3)ccc1OCC(=O)[O-] ZINC000096843673 522051502 /nfs/dbraw/zinc/05/15/02/522051502.db2.gz NUZFBEFJXVNERR-RQOWECAXSA-N -1 0 390.775 3.437 10 30 GGEERM COc1ccc(C=CC(=O)[N-]S(=O)(=O)Cc2ccc(Cl)nc2)cc1F ZINC000058151335 523404938 /nfs/dbraw/zinc/40/49/38/523404938.db2.gz ZVYFAZWGEMWISL-QPJJXVBHSA-N -1 0 384.816 3.382 10 30 GGEERM COc1ccc(N2C(=O)[C@@H](CC(=O)[O-])S/C2=N/N=C/c2cccs2)cc1 ZINC000013136260 524394799 /nfs/dbraw/zinc/39/47/99/524394799.db2.gz KKSQPCCNAGLCAC-HLELMPRQSA-N -1 0 389.458 3.070 10 30 GGEERM C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OS(=O)(=O)[O-])ccc4[C@@H]3CC[C@@]21C ZINC000504405712 527431843 /nfs/dbraw/zinc/43/18/43/527431843.db2.gz WLGIWVFFGMPRLM-MDMHHNQBSA-N -1 0 376.474 3.089 10 30 GGEERM C=C[C@]1(C)[C@@H]2CC3=C(O[C@H](C)CC3=O)O[C@]2(C)CC[C@@]1(O)C(C)(C)C(=O)[O-] ZINC000514288271 560035228 /nfs/dbraw/zinc/03/52/28/560035228.db2.gz ZXBQGLGAJLTEDZ-OVSHCGGKSA-N -1 0 378.465 3.199 10 30 biogenic GGEERM CC(C)CC[C@@](C)(O)CNS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC000121099287 564353386 /nfs/dbraw/zinc/35/33/86/564353386.db2.gz YEHRTRQPXYOWJM-OAHLLOKOSA-N -1 0 378.416 3.043 10 30 GGEERM COc1cc(C(=O)[N-]S(=O)(=O)Cc2ccc(F)cc2)cc(Cl)c1OC ZINC000045100326 564478022 /nfs/dbraw/zinc/47/80/22/564478022.db2.gz LPVHBORFRWSTRW-UHFFFAOYSA-N -1 0 387.816 3.331 10 30 GGEERM C[C@H](C#N)NC(=O)c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000125752971 564525777 /nfs/dbraw/zinc/52/57/77/564525777.db2.gz BZBRKRGIJHJCPZ-SNVBAGLBSA-N -1 0 398.271 3.436 10 30 GGEERM CNC(=O)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000055589559 564625129 /nfs/dbraw/zinc/62/51/29/564625129.db2.gz 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Cn1ncc([N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)c1C(F)F ZINC000611150144 566893063 /nfs/dbraw/zinc/89/30/63/566893063.db2.gz BFTQENDHWYAKEP-UHFFFAOYSA-N -1 0 380.298 3.049 10 30 GGEERM Cc1nc([N-]S(=O)(=O)c2cccnc2C(F)(F)F)sc1SCC#N ZINC000582928196 566907614 /nfs/dbraw/zinc/90/76/14/566907614.db2.gz HKMDEQLSGXGRHJ-UHFFFAOYSA-N -1 0 394.425 3.282 10 30 GGEERM C=CCCn1cc(CN[C@@H](c2ccc(Br)cc2)[C@@H](C)C(=O)[O-])nn1 ZINC000656567621 566916751 /nfs/dbraw/zinc/91/67/51/566916751.db2.gz XEBVKPITLYEETL-MLGOLLRUSA-N -1 0 393.285 3.168 10 30 GGEERM C=CCC[C@@H](NC(=O)N[C@@H]1CSCc2ccc(Br)cc21)C(=O)[O-] ZINC000656594437 566921345 /nfs/dbraw/zinc/92/13/45/566921345.db2.gz KPXSMLWSPIXQJX-ZIAGYGMSSA-N -1 0 399.310 3.456 10 30 GGEERM C=CCC[C@H](NC(=O)N[C@H]1CSCc2ccc(Br)cc21)C(=O)[O-] ZINC000656594434 566921561 /nfs/dbraw/zinc/92/15/61/566921561.db2.gz KPXSMLWSPIXQJX-KBPBESRZSA-N -1 0 399.310 3.456 10 30 GGEERM N#Cc1cc(S(=O)(=O)[N-]c2ncc(C3CCOCC3)s2)ccc1Cl ZINC000583363091 566944824 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398.531 3.134 10 30 GGEERM N#Cc1sccc1S(=O)(=O)[N-]c1cc(Cl)ccc1OC[C@@H]1CCOC1 ZINC000593211983 567398253 /nfs/dbraw/zinc/39/82/53/567398253.db2.gz UPDWRUXZALIZRT-LLVKDONJSA-N -1 0 398.893 3.489 10 30 GGEERM N#Cc1sccc1S(=O)(=O)[N-]c1ccc2c(c1)CN(CC(F)(F)F)C2 ZINC000593214940 567398458 /nfs/dbraw/zinc/39/84/58/567398458.db2.gz VXIROKQANOGYRS-UHFFFAOYSA-N -1 0 387.408 3.298 10 30 GGEERM COC(=O)c1csc([N-]S(=O)(=O)c2ccc(C(C)(C)C#N)cc2)c1C ZINC000593210757 567398539 /nfs/dbraw/zinc/39/85/39/567398539.db2.gz QPEBXEZSZVVAEZ-UHFFFAOYSA-N -1 0 378.475 3.445 10 30 GGEERM CC(=O)N(c1ccc([N-]S(=O)(=O)c2ccsc2C#N)cc1)[C@H]1C[C@@H]1C ZINC000593215545 567400019 /nfs/dbraw/zinc/40/00/19/567400019.db2.gz HWZCZNZHVKLSFS-NHYWBVRUSA-N -1 0 375.475 3.182 10 30 GGEERM CC(C)(C#N)c1ccc(S(=O)(=O)[N-]c2nnc(C(F)(F)F)s2)cc1 ZINC000593276881 567401906 /nfs/dbraw/zinc/40/19/06/567401906.db2.gz ZDMQZCXIWDBMOC-UHFFFAOYSA-N -1 0 376.385 3.159 10 30 GGEERM CC(C)c1ccc([C@H](CC(=O)[O-])NS(=O)(=O)c2ccsc2C#N)cc1 ZINC000593258544 567402354 /nfs/dbraw/zinc/40/23/54/567402354.db2.gz OYQKVEPFJJQXQJ-AWEZNQCLSA-N -1 0 378.475 3.237 10 30 GGEERM N#Cc1sccc1S(=O)(=O)N(CCCC(=O)[O-])Cc1ccccc1Cl ZINC000593269719 567402483 /nfs/dbraw/zinc/40/24/83/567402483.db2.gz OTRGMUSBTFQAFB-UHFFFAOYSA-N -1 0 398.893 3.329 10 30 GGEERM N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H](c2nccs2)C(F)(F)F)c1 ZINC000549912408 567418413 /nfs/dbraw/zinc/41/84/13/567418413.db2.gz OWQVEIVSXPJENH-JTQLQIEISA-N -1 0 381.788 3.250 10 30 GGEERM Cc1ccc(CNS(=O)(=O)c2ccsc2C#N)c(OCC(F)(F)F)c1 ZINC000593560393 567424415 /nfs/dbraw/zinc/42/44/15/567424415.db2.gz NAGFQONYJODYMU-UHFFFAOYSA-N -1 0 390.408 3.348 10 30 GGEERM C=CCCCCCNC(=O)c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000570291021 567473159 /nfs/dbraw/zinc/47/31/59/567473159.db2.gz CLEYKLBYDZBNGS-UHFFFAOYSA-N -1 0 379.507 3.420 10 30 GGEERM Cc1c(Br)cccc1CS(=O)(=O)[N-]c1n[nH]c(C2CC2)c1C#N ZINC000594577116 567486699 /nfs/dbraw/zinc/48/66/99/567486699.db2.gz NMNXRZWQGSJLFR-UHFFFAOYSA-N -1 0 395.282 3.172 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/nfs/dbraw/zinc/47/34/27/570473427.db2.gz YOTGWPXJCAIGDK-UHFFFAOYSA-N -1 0 385.383 3.290 10 30 GGEERM CC1(C)Cc2cccc(O[C@@H](C(=O)[N-]S(C)(=O)=O)c3ccccc3)c2O1 ZINC000000988177 570743658 /nfs/dbraw/zinc/74/36/58/570743658.db2.gz MOWVIIJYIRJKGK-QGZVFWFLSA-N -1 0 375.446 3.436 10 30 GGEERM COc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3Cl)c2)c1 ZINC000005863345 570798548 /nfs/dbraw/zinc/79/85/48/570798548.db2.gz CCCFHEYDBDLVQA-UHFFFAOYSA-N -1 0 380.787 3.308 10 30 GGEERM CCOC(=O)N=c1[n-]nc(SCC(=O)N[C@H]2CCCc3ccccc32)s1 ZINC000032891727 570889305 /nfs/dbraw/zinc/88/93/05/570889305.db2.gz JELUKAPKCRDJMA-ZDUSSCGKSA-N -1 0 392.506 3.406 10 30 GGEERM Cn1c2ccccc2c2nnc(N=NCc3cc(Cl)cc([N+](=O)[O-])c3[O-])nc21 ZINC000252593871 571002668 /nfs/dbraw/zinc/00/26/68/571002668.db2.gz BNSVGSMZNIMFIR-UHFFFAOYSA-N -1 0 397.782 3.230 10 30 GGEERM CCOc1ccccc1-n1cc(C(=O)c2cc(OC)ccc2[O-])cc(C#N)c1=O ZINC000003252329 1398330149 /nfs/dbraw/zinc/33/01/49/1398330149.db2.gz IHXCDHWLSGSAQG-UHFFFAOYSA-N -1 0 390.395 3.053 10 30 GGEERM CCOc1ccc(-n2cc(C(=O)c3cc(OC)ccc3[O-])cc(C#N)c2=O)cc1 ZINC000003286165 1398332064 /nfs/dbraw/zinc/33/20/64/1398332064.db2.gz LJPWRFTWTCPAHQ-UHFFFAOYSA-N -1 0 390.395 3.053 10 30 GGEERM COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)cc1OC ZINC000048492388 1405205185 /nfs/dbraw/zinc/20/51/85/1405205185.db2.gz CCNFMUAMTYJJHP-HUUCEWRRSA-N -1 0 379.409 3.292 10 30 GGEERM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(I)cc1 ZINC000102986748 1410816662 /nfs/dbraw/zinc/81/66/62/1410816662.db2.gz IEQYMMPQZUOVJE-UKTHLTGXSA-N -1 0 391.164 3.389 10 30 GGEERM C[C@@H]1CN(c2ccccc2[N-]S(=O)(=O)c2ccc(C#N)cc2F)C[C@@H](C)O1 ZINC000125502254 1415215747 /nfs/dbraw/zinc/21/57/47/1415215747.db2.gz GTFWFHXSBOZXNI-ZIAGYGMSSA-N -1 0 389.452 3.112 10 30 GGEERM Cc1nc([N-]S(=O)(=O)c2cccc3ccccc32)n(-c2ccc(C#N)cc2)n1 ZINC000156082156 1423663668 /nfs/dbraw/zinc/66/36/68/1423663668.db2.gz JNOYODZPXHCRET-UHFFFAOYSA-N -1 0 389.440 3.401 10 30 GGEERM N#Cc1ccc(OC2CN(C(=O)c3nn(-c4ccc(Cl)cc4)cc3[O-])C2)cc1 ZINC000194492289 1433186900 /nfs/dbraw/zinc/18/69/00/1433186900.db2.gz FGIXZUOXKSGIPW-UHFFFAOYSA-N -1 0 394.818 3.006 10 30 GGEERM COc1ccc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc1O ZINC000252628062 1433863655 /nfs/dbraw/zinc/86/36/55/1433863655.db2.gz SHKWYKOLLHIYKS-OJAARZAFSA-N -1 0 384.413 3.333 10 30 GGEERM Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000252627521 1433863744 /nfs/dbraw/zinc/86/37/44/1433863744.db2.gz RWDCOJYHKUBXGN-UHFFFAOYSA-N -1 0 382.336 3.002 10 30 GGEERM COc1ccccc1N=c1sc(C)c([O-])n1S(=O)(=O)c1ccccc1C ZINC000254837820 1433872138 /nfs/dbraw/zinc/87/21/38/1433872138.db2.gz UYPNLKRUZFCPKI-ZDUSSCGKSA-N -1 0 390.486 3.344 10 30 GGEERM C=CCOc1ccc(C=CC(=O)Nc2cccc(Cc3nn[n-]n3)c2)cc1OC ZINC001141846171 1442132439 /nfs/dbraw/zinc/13/24/39/1442132439.db2.gz PPRXVMROKRPAFG-NTMALXAHSA-N -1 0 391.431 3.016 10 30 GGEERM CCCCCCCCCCCC1=NCC[N@@+]1(CCOCC(=O)[O-])CC(=O)[O-] ZINC000238809633 717163665 /nfs/dbraw/zinc/16/36/65/717163665.db2.gz 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ZINC000016934116 221373706 /nfs/dbraw/zinc/37/37/06/221373706.db2.gz YZYUGLBZVPSXAI-HFCQHAABSA-N -1 0 382.397 3.347 10 30 GGEERM CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000065184005 222107374 /nfs/dbraw/zinc/10/73/74/222107374.db2.gz WXXNQYYMAWVOAB-UHFFFAOYSA-N -1 0 375.479 3.149 10 30 GGEERM CC(=O)C1=C(O)C(=O)N(C[C@@H](CC(=O)[O-])c2ccccc2)[C@H]1c1ccccc1F ZINC000027527732 519368607 /nfs/dbraw/zinc/36/86/07/519368607.db2.gz DSMXESJJFBNZEA-QRWLVFNGSA-N -1 0 397.402 3.369 10 30 GGEERM CCOc1cc(/C=N\n2cnnc2SCc2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000035441588 520646110 /nfs/dbraw/zinc/64/61/10/520646110.db2.gz CKNUFLHRUSFLMV-JMIUGGIZSA-N -1 0 399.432 3.465 10 30 GGEERM COc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc(Cl)c1OC(F)F ZINC000032641957 521936654 /nfs/dbraw/zinc/93/66/54/521936654.db2.gz INRUBLBTYKNKIM-RDFMZFSFSA-N -1 0 386.734 3.178 10 30 GGEERM COc1cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc(Cl)c1OC(F)F ZINC000032641953 521937697 /nfs/dbraw/zinc/93/76/97/521937697.db2.gz 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biogenic GGEERM CCCCn1cc(C(=O)c2cc(Br)ccc2[O-])cc(C#N)c1=O ZINC000003251258 564194343 /nfs/dbraw/zinc/19/43/43/564194343.db2.gz UCNRKIGNPMYPKY-UHFFFAOYSA-N -1 0 375.222 3.219 10 30 GGEERM N#Cc1cc(C(=O)c2cc(Br)ccc2[O-])cn(-c2ccccc2)c1=O ZINC000003292019 564195338 /nfs/dbraw/zinc/19/53/38/564195338.db2.gz NPZYQFFNPHWIMT-UHFFFAOYSA-N -1 0 395.212 3.408 10 30 GGEERM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C#N)c2)cc1Cl ZINC000118301877 564238695 /nfs/dbraw/zinc/23/86/95/564238695.db2.gz LYLLQHKZKHELFX-UHFFFAOYSA-N -1 0 385.228 3.452 10 30 GGEERM COc1c(Br)cc(F)cc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000023398755 564324197 /nfs/dbraw/zinc/32/41/97/564324197.db2.gz ARCZNQMQIGQFKY-UHFFFAOYSA-N -1 0 385.214 3.269 10 30 GGEERM C[C@H](C#N)NC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000125772315 564525791 /nfs/dbraw/zinc/52/57/91/564525791.db2.gz FNJNGTGLSVHQJO-SNVBAGLBSA-N -1 0 398.271 3.436 10 30 GGEERM Cc1nc([N-]S(=O)(=O)c2cc(Br)cc(C#N)c2)cc(C2CC2)n1 ZINC000127468022 564585433 /nfs/dbraw/zinc/58/54/33/564585433.db2.gz SSJIWZAZMZQYQA-UHFFFAOYSA-N -1 0 393.266 3.097 10 30 GGEERM CC(C)n1ncc2cc([N-]S(=O)(=O)c3ccc(Cl)c(C#N)c3)cnc21 ZINC000055586317 564625717 /nfs/dbraw/zinc/62/57/17/564625717.db2.gz WBCXGTVAXZWZPC-UHFFFAOYSA-N -1 0 375.841 3.338 10 30 GGEERM CNC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000055651664 564628536 /nfs/dbraw/zinc/62/85/36/564628536.db2.gz QKCHCDRORZXVCN-UHFFFAOYSA-N -1 0 384.244 3.025 10 30 GGEERM N#Cc1cc(S(=O)(=O)Nc2ccc(CCCC(=O)[O-])cc2)ccc1Cl ZINC000134620594 564809233 /nfs/dbraw/zinc/80/92/33/564809233.db2.gz KANHSYNBHPZXRP-UHFFFAOYSA-N -1 0 378.837 3.420 10 30 GGEERM N#CC1(NC(=O)c2cc(Br)c([O-])c(Br)c2)CCCC1 ZINC000135893716 564842291 /nfs/dbraw/zinc/84/22/91/564842291.db2.gz PJCFXVQSZAAOPQ-UHFFFAOYSA-N -1 0 388.059 3.483 10 30 GGEERM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)cc1Cl ZINC000137221303 564860373 /nfs/dbraw/zinc/86/03/73/564860373.db2.gz PMARLNCZQXSJGQ-UHFFFAOYSA-N -1 0 385.228 3.452 10 30 GGEERM COCc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000093930937 564894743 /nfs/dbraw/zinc/89/47/43/564894743.db2.gz QSLLJRSUUJKCNG-UHFFFAOYSA-N -1 0 381.797 3.067 10 30 GGEERM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C#N)c(Cl)c2)cc1Cl ZINC000152768903 564971473 /nfs/dbraw/zinc/97/14/73/564971473.db2.gz JAUCWNZGPUNGMM-UHFFFAOYSA-N -1 0 385.228 3.452 10 30 GGEERM Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]c1ccccc1SC[C@H](C)C#N ZINC000108252016 565008559 /nfs/dbraw/zinc/00/85/59/565008559.db2.gz UIQDZUZRYGQDBC-SNVBAGLBSA-N -1 0 384.914 3.435 10 30 GGEERM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(F)c(C#N)c1 ZINC000155914343 565072847 /nfs/dbraw/zinc/07/28/47/565072847.db2.gz ULFGFCGOPPEJHN-UHFFFAOYSA-N -1 0 385.214 3.269 10 30 GGEERM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C#N)c2)c(Cl)c1 ZINC000158573769 565173972 /nfs/dbraw/zinc/17/39/72/565173972.db2.gz CYHUOMKONVDKKH-UHFFFAOYSA-N -1 0 385.228 3.452 10 30 GGEERM N#Cc1cccnc1-n1cc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)cn1 ZINC000185581473 565210013 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