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@@H](NC(=O)c1ccc(Cl)c([O-])c1)[C@H]1CCCO1 ZINC001634531406 1166512805 /nfs/dbraw/zinc/51/28/05/1166512805.db2.gz SXKHEADNVDEYNG-DGCLKSJQSA-N -1 0 279.723 1.956 10 30 CDEERM CC(C)[C@@H](C#N)NC(=O)c1nc[n-]c(=O)c1Br ZINC001634649961 1166524146 /nfs/dbraw/zinc/52/41/46/1166524146.db2.gz JICSUCYZUAEMFA-ZCFIWIBFSA-N -1 0 299.128 1.223 10 30 CDEERM CC(C)(C#N)CS(=O)(=O)[N-]C(=O)Cc1ccccc1 ZINC001645775243 1167497483 /nfs/dbraw/zinc/49/74/83/1167497483.db2.gz JPVIQBSANXKURZ-UHFFFAOYSA-N -1 0 280.349 1.225 10 30 CDEERM CCC1(S(=O)(=O)[N-]C(=O)c2cccc(CC#N)c2)CC1 ZINC000835529601 936737203 /nfs/dbraw/zinc/73/72/03/936737203.db2.gz DMJXLFMVQRDKJE-UHFFFAOYSA-N -1 0 292.360 1.755 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CC[C@H](n2cccn2)C1 ZINC001412182747 932310386 /nfs/dbraw/zinc/31/03/86/932310386.db2.gz SHXGKIDUULHECL-LBPRGKRZSA-N -1 0 297.318 1.251 10 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CDEERM C=CCC1(C(=O)N=c2[nH][n-]c(C)c2C#N)CCOCC1 ZINC000425280615 360619478 /nfs/dbraw/zinc/61/94/78/360619478.db2.gz KOXIUEKKZYKNLM-UHFFFAOYSA-N -1 0 274.324 1.323 10 30 CDEERM N#Cc1cc(CO)c(OC(F)F)c(CC(=O)[O-])c1 ZINC000575386528 364607566 /nfs/dbraw/zinc/60/75/66/364607566.db2.gz WSKPYWOUMJQWFV-UHFFFAOYSA-N -1 0 257.192 1.279 10 30 CDEERM N#Cc1c(CC(=O)[O-])cc(C=O)cc1OC(F)(F)F ZINC000575391626 364629687 /nfs/dbraw/zinc/62/96/87/364629687.db2.gz YJOPQFUBFLUGRW-UHFFFAOYSA-N -1 0 273.166 1.896 10 30 CDEERM CCOC(=O)Cc1ccc(OC)c([S-])c1C#N ZINC000575392843 364631173 /nfs/dbraw/zinc/63/11/73/364631173.db2.gz FJPPXSMECNXVRV-UHFFFAOYSA-N -1 0 251.307 1.961 10 30 CDEERM N#Cc1cc(C(=O)[O-])c(CO)cc1Br ZINC000307101682 365247443 /nfs/dbraw/zinc/24/74/43/365247443.db2.gz AHIAIMDTNREDFJ-UHFFFAOYSA-N -1 0 256.055 1.511 10 30 CDEERM C=C(C)CS(=O)(=O)N[C@@H](CC(=O)[O-])c1ccsc1 ZINC000564215010 368395162 /nfs/dbraw/zinc/39/51/62/368395162.db2.gz DUBZHBMAUUDCNK-JTQLQIEISA-N -1 0 289.378 1.759 10 30 CDEERM C=C(C)C[C@H](NC(=O)[C@@H](C)c1c(C)nn(C)c1C)C(=O)[O-] ZINC000630326901 368726814 /nfs/dbraw/zinc/72/68/14/368726814.db2.gz SVAWNIHBDJILNI-CABZTGNLSA-N -1 0 293.367 1.676 10 30 CDEERM C=C(C)C[C@@H](NC(=O)c1cnc2n1CCCC2)C(=O)[O-] ZINC000630320951 368719585 /nfs/dbraw/zinc/71/95/85/368719585.db2.gz CQEIRSBGJMBXPV-SNVBAGLBSA-N -1 0 277.324 1.369 10 30 CDEERM C=C(C)C[C@H](NC(=O)CC[C@H]1CCCCO1)C(=O)[O-] ZINC000630324664 368724896 /nfs/dbraw/zinc/72/48/96/368724896.db2.gz GFYFFXBOPGFJMM-NEPJUHHUSA-N -1 0 269.341 1.871 10 30 CDEERM C=C(C)C[C@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)[O-] ZINC000630437162 368961626 /nfs/dbraw/zinc/96/16/26/368961626.db2.gz DOCHRUBIZIBWAH-LBPRGKRZSA-N -1 0 299.348 1.393 10 30 CDEERM C=C(C)C[C@H](NC(=O)NCCc1nccs1)C(=O)[O-] ZINC000630473634 369015475 /nfs/dbraw/zinc/01/54/75/369015475.db2.gz UYEJWPGAYGOVNN-VIFPVBQESA-N -1 0 283.353 1.404 10 30 CDEERM C=C(C)C[C@H](NC(=O)NCc1scnc1C)C(=O)[O-] ZINC000630475362 369019129 /nfs/dbraw/zinc/01/91/29/369019129.db2.gz 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ZINC000357241033 373901368 /nfs/dbraw/zinc/90/13/68/373901368.db2.gz JWDGDVIIACYRND-UHFFFAOYSA-N -1 0 291.314 1.554 10 30 CDEERM Cc1noc(C)c1[N-]S(=O)(=O)c1cnc(C)c(C#N)c1 ZINC000427193655 247110327 /nfs/dbraw/zinc/11/03/27/247110327.db2.gz UTROEALZFARLPI-UHFFFAOYSA-N -1 0 292.320 1.667 10 30 CDEERM CCc1oncc1[N-]S(=O)(=O)c1cnc(C)c(C#N)c1 ZINC000427325593 247125189 /nfs/dbraw/zinc/12/51/89/247125189.db2.gz XNAREVMUSXEPNB-UHFFFAOYSA-N -1 0 292.320 1.613 10 30 CDEERM C=CCCCS(=O)(=O)NC(C)(C)C[C@H](C)C(=O)[O-] ZINC000291825656 378469655 /nfs/dbraw/zinc/46/96/55/378469655.db2.gz FMUPVYYWHJJAHA-JTQLQIEISA-N -1 0 277.386 1.761 10 30 CDEERM CSc1[n-]c(=O)c(C(=O)N[C@@H](C)CC#N)cc1C#N ZINC000338075431 391182229 /nfs/dbraw/zinc/18/22/29/391182229.db2.gz YIFVBNHVACAAGP-ZETCQYMHSA-N -1 0 276.321 1.413 10 30 CDEERM CSc1[n-]c(=O)c(C(=O)NC2CC(F)(F)C2)cc1C#N ZINC000430549393 391723215 /nfs/dbraw/zinc/72/32/15/391723215.db2.gz SRLZYVZNJZOFLE-UHFFFAOYSA-N -1 0 299.302 1.908 10 30 CDEERM C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@H]1C1CC1 ZINC000408497919 391794768 /nfs/dbraw/zinc/79/47/68/391794768.db2.gz KDGFEDWHZYSPMC-NWDGAFQWSA-N -1 0 271.382 1.835 10 30 CDEERM N#Cc1ccsc1NC(=O)CSc1n[nH]c(=O)[n-]1 ZINC000187646655 140082162 /nfs/dbraw/zinc/08/21/62/140082162.db2.gz LNTLCOZCAIZMPP-UHFFFAOYSA-N -1 0 281.322 1.174 10 30 CDEERM C=CCOCCCNC(=O)N([C@@H](C)C(=O)[O-])C1CC1 ZINC000656596130 413486669 /nfs/dbraw/zinc/48/66/69/413486669.db2.gz ZANDFWZKOHGBKE-JTQLQIEISA-N -1 0 270.329 1.226 10 30 CDEERM C=CCC[C@H](NC(=O)C1(OCC)CCC1)C(=O)[O-] ZINC000659153679 413569284 /nfs/dbraw/zinc/56/92/84/413569284.db2.gz JGLQVMZXUPWMEB-JTQLQIEISA-N -1 0 255.314 1.481 10 30 CDEERM C=CCC[C@@H](NC(=O)C1(OCC)CCC1)C(=O)[O-] ZINC000659153680 413569470 /nfs/dbraw/zinc/56/94/70/413569470.db2.gz JGLQVMZXUPWMEB-SNVBAGLBSA-N -1 0 255.314 1.481 10 30 CDEERM CO[C@H]1C[C@@H](C(=O)[O-])N(c2ccc(C#N)cc2F)C1 ZINC000036886361 172782245 /nfs/dbraw/zinc/78/22/45/172782245.db2.gz KCYFICYWBISFTC-CABZTGNLSA-N -1 0 264.256 1.376 10 30 CDEERM C=CCC[C@@H](CO)NC(=O)NC[C@@H](C(=O)[O-])C1CCC1 ZINC000665317832 414060457 /nfs/dbraw/zinc/06/04/57/414060457.db2.gz IOQWIRNCBOGTRD-NWDGAFQWSA-N -1 0 284.356 1.114 10 30 CDEERM C[C@H](CC(=O)[O-])NC(=O)/C=C/c1cccc(C#N)c1 ZINC000037457759 173223035 /nfs/dbraw/zinc/22/30/35/173223035.db2.gz HJVMBXUSIWJNHS-BRAIEQGRSA-N -1 0 258.277 1.551 10 30 CDEERM C#CCNC(=O)N[C@H](CCC(=O)[O-])c1ccccc1 ZINC000040520516 174309414 /nfs/dbraw/zinc/30/94/14/174309414.db2.gz PULWXPIEWLLMAP-GFCCVEGCSA-N -1 0 260.293 1.525 10 30 CDEERM CCC[C@@H](NC(=O)N(CC)C[C@@H](C)C#N)C(=O)[O-] ZINC000042448746 174742426 /nfs/dbraw/zinc/74/24/26/174742426.db2.gz SUFZUWYDXHAGNU-VHSXEESVSA-N -1 0 255.318 1.431 10 30 CDEERM C[C@H](C#N)CN(C)C(=O)c1ccc(C(=O)[O-])s1 ZINC000042462100 174752084 /nfs/dbraw/zinc/75/20/84/174752084.db2.gz JKPJNUNSQINRSW-SSDOTTSWSA-N -1 0 252.295 1.678 10 30 CDEERM CN(CCC#N)C(=O)NCC1(CC(=O)[O-])CCCCC1 ZINC000043414157 175037941 /nfs/dbraw/zinc/03/79/41/175037941.db2.gz 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/nfs/dbraw/zinc/18/47/40/303184740.db2.gz UECGTPRCZIRIFM-UHFFFAOYSA-N -1 0 273.029 1.861 10 30 CDEERM CC(C)Oc1ccc(=NC(=O)NC2(CO)CCCC2)[n-]n1 ZINC000330592634 328464310 /nfs/dbraw/zinc/46/43/10/328464310.db2.gz ZWXFOVXOSYQRHK-UHFFFAOYSA-N -1 0 294.355 1.317 10 30 CDEERM CC1(C)CC[C@@H](C(=O)[O-])N1S(=O)(=O)CCCCC#N ZINC000559736038 327259119 /nfs/dbraw/zinc/25/91/19/327259119.db2.gz AYZLFEREMAGYFQ-JTQLQIEISA-N -1 0 288.369 1.338 10 30 CDEERM C=CCN(CCOC)C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000234644878 333361380 /nfs/dbraw/zinc/36/13/80/333361380.db2.gz ATFGVEBMUYFHIW-UHFFFAOYSA-N -1 0 292.335 1.729 10 30 CDEERM C=CCCS(=O)(=O)N1CCc2occc2[C@@H]1C(=O)[O-] ZINC000530141989 333525583 /nfs/dbraw/zinc/52/55/83/333525583.db2.gz RMFXYOZTZKXLSP-LLVKDONJSA-N -1 0 285.321 1.169 10 30 CDEERM C=CCCNC(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)[O-] ZINC000252955907 483133922 /nfs/dbraw/zinc/13/39/22/483133922.db2.gz JCVHBNDHUDBXOJ-TUAOUCFPSA-N -1 0 266.341 1.990 10 30 CDEERM C=CCN(CC(F)(F)F)C(=O)c1cc(=O)n(C)[n-]1 ZINC000667549205 483328792 /nfs/dbraw/zinc/32/87/92/483328792.db2.gz FSPNTKWVUVVHSB-UHFFFAOYSA-N -1 0 263.219 1.316 10 30 CDEERM CC(C)CN(CC(=O)[O-])C(=O)N(CCC#N)C(C)C ZINC000062744376 519710589 /nfs/dbraw/zinc/71/05/89/519710589.db2.gz PRTIIHTZUIHBRF-UHFFFAOYSA-N -1 0 269.345 1.773 10 30 CDEERM CCN(C(=O)N(CCC#N)C(C)C)C(C)(C)C(=O)[O-] ZINC000061176207 519945321 /nfs/dbraw/zinc/94/53/21/519945321.db2.gz GOQWBFXESAAPLY-UHFFFAOYSA-N -1 0 269.345 1.916 10 30 CDEERM Cc1ccc(C#N)cc1NC(=O)NC(C)(C)C(=O)[O-] ZINC000050430843 526001051 /nfs/dbraw/zinc/00/10/51/526001051.db2.gz PKALGVKYDNXFOI-UHFFFAOYSA-N -1 0 261.281 1.851 10 30 CDEERM Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1cnc(N)nc1 ZINC000050661403 526008959 /nfs/dbraw/zinc/00/89/59/526008959.db2.gz MZCSVFYIMYPOLH-UHFFFAOYSA-N -1 0 289.320 1.040 10 30 CDEERM CC(C)(C#N)CNC(=O)N=c1ncn(C2CCCCC2)[n-]1 ZINC000350631827 527476289 /nfs/dbraw/zinc/47/62/89/527476289.db2.gz JNDRCQOYDXRPMV-UHFFFAOYSA-N -1 0 290.371 1.876 10 30 CDEERM COC(C)(C)C(=O)OCC([O-])=C(C#N)c1nc(C)cs1 ZINC000730881691 575020421 /nfs/dbraw/zinc/02/04/21/575020421.db2.gz CUNHMRBHHBOXKL-SECBINFHSA-N -1 0 296.348 1.596 10 30 CDEERM C#CCCCC(=O)[N-]S(=O)(=O)c1ccccc1COC ZINC000759625527 576412481 /nfs/dbraw/zinc/41/24/81/576412481.db2.gz KONPAXOQCTWZDD-UHFFFAOYSA-N -1 0 295.360 1.441 10 30 CDEERM C=C(C)[C@@H](C)OC(=O)C(C)(C)[N-]C(=O)C(F)(F)F ZINC000759644452 576414760 /nfs/dbraw/zinc/41/47/60/576414760.db2.gz QBULRVVYMSEHHK-SSDOTTSWSA-N -1 0 267.247 1.951 10 30 CDEERM CC(=O)N1CSC[C@@H]1C(=O)Nc1cc(C#N)ccc1[O-] ZINC000759713824 576421697 /nfs/dbraw/zinc/42/16/97/576421697.db2.gz RPANWGGNORTVPM-LLVKDONJSA-N -1 0 291.332 1.124 10 30 CDEERM Cc1nc(C2CC2)oc1C([O-])=C(C#N)C(=O)NC1CC1 ZINC000760181911 576464514 /nfs/dbraw/zinc/46/45/14/576464514.db2.gz CXIAYGAHFXOMEP-SNVBAGLBSA-N -1 0 273.292 1.462 10 30 CDEERM Cc1nnc(NN=Cc2c[nH]c(-c3ccccc3)n2)[n-]c1=O ZINC000741457812 576559514 /nfs/dbraw/zinc/55/95/14/576559514.db2.gz RCXVNZPXAYAFCO-UHFFFAOYSA-N -1 0 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C=C(C)C[C@@H](NC(=O)NC[C@H]1C=CCC1)C(=O)[O-] ZINC000905558575 626857555 /nfs/dbraw/zinc/85/75/55/626857555.db2.gz IDOKVSHSQWOBMZ-WDEREUQCSA-N -1 0 252.314 1.671 10 30 CDEERM C=C(Cl)C[C@H](NC(=O)N[C@H]1CCS[C@@H]1C)C(=O)[O-] ZINC000909246491 628575340 /nfs/dbraw/zinc/57/53/40/628575340.db2.gz AKNXRGHLNMGQMP-VGMNWLOBSA-N -1 0 292.788 1.775 10 30 CDEERM C=C[C@@H]1OCC[C@H]1CNC(=O)N(C)C1(C(=O)[O-])CCCC1 ZINC000909239216 628585116 /nfs/dbraw/zinc/58/51/16/628585116.db2.gz UMAABYDITLBZOS-RYUDHWBXSA-N -1 0 296.367 1.616 10 30 CDEERM C=CCC[C@@H](NC(=O)c1sc2nccn2c1C)C(=O)[O-] ZINC000909712880 628637480 /nfs/dbraw/zinc/63/74/80/628637480.db2.gz NLRDTMKYUHSPQD-SECBINFHSA-N -1 0 293.348 1.853 10 30 CDEERM C=CCC[C@H](NC(=O)Cc1nc(CC)c[nH]1)C(=O)[O-] ZINC000909716465 628644418 /nfs/dbraw/zinc/64/44/18/628644418.db2.gz ROEGPVKONHZIKD-JTQLQIEISA-N -1 0 265.313 1.050 10 30 CDEERM C=C1CC(C)(C(=O)NCCn2cnc(C(=O)[O-])c2)C1 ZINC000909913526 628740693 /nfs/dbraw/zinc/74/06/93/628740693.db2.gz 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CC(C)(C)Oc1cccc(Cn2c(=O)[n-]cc(C#N)c2=O)c1 ZINC000917858685 632291053 /nfs/dbraw/zinc/29/10/53/632291053.db2.gz IUDCSXCTXVHYCJ-UHFFFAOYSA-N -1 0 299.330 1.634 10 30 CDEERM C=CCN(CC=C)C(=O)c1cccc(-c2nc(=O)o[n-]2)c1 ZINC001135409191 1164138480 /nfs/dbraw/zinc/13/84/80/1164138480.db2.gz SBZKZVOTPOUNQP-UHFFFAOYSA-N -1 0 285.303 1.844 10 30 CDEERM COCCCCCNC(=O)c1[n-]c(=O)c(C#N)cc1C ZINC001626118555 1164535586 /nfs/dbraw/zinc/53/55/86/1164535586.db2.gz ISULPWGATKMVPL-UHFFFAOYSA-N -1 0 277.324 1.514 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)Nc1cccnc1 ZINC001618325608 1165628612 /nfs/dbraw/zinc/62/86/12/1165628612.db2.gz LEMOPMAXEAURMG-UHFFFAOYSA-N -1 0 254.249 1.615 10 30 CDEERM N#Cc1ccc([O-])c(NC(=O)c2ccc(O)cn2)c1 ZINC001624287288 1165831782 /nfs/dbraw/zinc/83/17/82/1165831782.db2.gz CRIKWAYDHLRKTE-UHFFFAOYSA-N -1 0 255.233 1.617 10 30 CDEERM C#Cc1cncc(C(=O)n2[n-]c(=O)c3ccc(OC)cc32)c1 ZINC001625445801 1165908146 /nfs/dbraw/zinc/90/81/46/1165908146.db2.gz FRYQARSZAJJGLZ-UHFFFAOYSA-N -1 0 293.282 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CCN(CCC#N)S(=O)(=O)c1cc([O-])cc(F)c1 ZINC000601336920 342555398 /nfs/dbraw/zinc/55/53/98/342555398.db2.gz QFMWCVOERVUCJT-UHFFFAOYSA-N -1 0 272.301 1.456 10 30 CDEERM N#CCCCCNS(=O)(=O)c1cc([O-])cc(F)c1 ZINC000601338636 342555502 /nfs/dbraw/zinc/55/55/02/342555502.db2.gz JGZFZBPLTMEDBF-UHFFFAOYSA-N -1 0 272.301 1.503 10 30 CDEERM C[C@@H](NS(=O)(=O)Cc1ccc(C#N)cc1)[C@@H](C)C(=O)[O-] ZINC000133233695 342070027 /nfs/dbraw/zinc/07/00/27/342070027.db2.gz DZBMAWWNPXPEIR-NXEZZACHSA-N -1 0 296.348 1.087 10 30 CDEERM C=CCCCN(C)C(=O)c1ccc([N-]S(C)(=O)=O)nc1 ZINC000625725481 342195489 /nfs/dbraw/zinc/19/54/89/342195489.db2.gz YWTBWJFGVFSLGN-UHFFFAOYSA-N -1 0 297.380 1.491 10 30 CDEERM C=CCCO[C@H](C)C(=O)N1CCC[C@]1(COC)C(=O)[O-] ZINC000643849695 361942874 /nfs/dbraw/zinc/94/28/74/361942874.db2.gz DIWCPBSYCBQAER-RISCZKNCSA-N -1 0 285.340 1.060 10 30 CDEERM Cc1nsc(NC(=O)NC[C@@H](C(=O)[O-])C(C)C)c1C#N ZINC000593961825 342857891 /nfs/dbraw/zinc/85/78/91/342857891.db2.gz NPGAIVVXFFLTHK-SECBINFHSA-N -1 0 296.352 1.802 10 30 CDEERM C[C@@H](NS(=O)(=O)Cc1cccc(C#N)c1)[C@@H](C)C(=O)[O-] ZINC000133206003 342235512 /nfs/dbraw/zinc/23/55/12/342235512.db2.gz VBUFKYWCNDIRBR-NXEZZACHSA-N -1 0 296.348 1.087 10 30 CDEERM C=CCSCCNC(=O)N1C2CCC1(C(=O)[O-])CC2 ZINC000600943485 342257719 /nfs/dbraw/zinc/25/77/19/342257719.db2.gz CBDSAHJBWLQHCC-UHFFFAOYSA-N -1 0 284.381 1.697 10 30 CDEERM N#Cc1cc(CC(=O)[O-])c([N+](=O)[O-])cc1Br ZINC000396058389 342281846 /nfs/dbraw/zinc/28/18/46/342281846.db2.gz OPRZGANPYRXPAP-UHFFFAOYSA-N -1 0 285.053 1.856 10 30 CDEERM C#Cc1cccc2cc(CC3=N[S@@](=O)O[N-]3)ccc12 ZINC000034347655 362052659 /nfs/dbraw/zinc/05/26/59/362052659.db2.gz HIQRGNIWZRATAC-LJQANCHMSA-N -1 0 270.313 1.876 10 30 CDEERM CC(C)(C(=O)[O-])n1cc(NC(=O)CCCCC#N)cn1 ZINC000596001624 343207100 /nfs/dbraw/zinc/20/71/00/343207100.db2.gz SNLLPQLDSIXTFK-UHFFFAOYSA-N -1 0 278.312 1.725 10 30 CDEERM CC(C)Cc1nc(=NC(=O)CC2(C#N)CC2)s[n-]1 ZINC000598190407 343727056 /nfs/dbraw/zinc/72/70/56/343727056.db2.gz DONJLEYCUFMDHN-UHFFFAOYSA-N -1 0 264.354 1.791 10 30 CDEERM C=C(C)Cn1[n-]c(C)c(CCC(=O)OCC)c1=O ZINC000601939583 344287422 /nfs/dbraw/zinc/28/74/22/344287422.db2.gz MSYAPABTRZHJLH-LLVKDONJSA-N -1 0 252.314 1.740 10 30 CDEERM CCCN=c1[n-]nc(SC[C@@H](O)CC2(C#N)CC2)s1 ZINC000601955266 344294022 /nfs/dbraw/zinc/29/40/22/344294022.db2.gz XPTUZALZHWZYPS-VIFPVBQESA-N -1 0 298.437 1.929 10 30 CDEERM N#Cc1ccccc1NC(=O)N[C@@H]1CCC[C@@H]1C(=O)[O-] ZINC000085332874 179021717 /nfs/dbraw/zinc/02/17/17/179021717.db2.gz DBOMFAQMOSXGOF-CMPLNLGQSA-N -1 0 273.292 1.933 10 30 CDEERM N#Cc1cc(CS(=O)(=O)c2nc3ccccc3[n-]2)ccn1 ZINC000610953905 346515543 /nfs/dbraw/zinc/51/55/43/346515543.db2.gz VDMDWGFVUVDDPK-UHFFFAOYSA-N -1 0 298.327 1.803 10 30 CDEERM C=CCCCS(=O)(=O)NC[C@@](C)(CC)C(=O)[O-] ZINC000291901454 198100053 /nfs/dbraw/zinc/10/00/53/198100053.db2.gz QQADLVJADHNLOD-LLVKDONJSA-N -1 0 263.359 1.373 10 30 CDEERM C=C[C@H]1CCCCN1C(=O)C[C@]1(C(=O)[O-])CCOC1 ZINC000634944760 360532945 /nfs/dbraw/zinc/53/29/45/360532945.db2.gz DNFCKKUZEROSQR-SMDDNHRTSA-N -1 0 267.325 1.435 10 30 CDEERM CCOC(=O)Cc1cc([S-])c([N+](=O)[O-])c(C#N)c1 ZINC000575392855 364634028 /nfs/dbraw/zinc/63/40/28/364634028.db2.gz HZSMIHDXYKVFER-UHFFFAOYSA-N -1 0 266.278 1.861 10 30 CDEERM COC(=O)Cc1cc([S-])cc([N+](=O)[O-])c1C#N ZINC000575392840 364631078 /nfs/dbraw/zinc/63/10/78/364631078.db2.gz FACIPNOEOFCZMX-UHFFFAOYSA-N -1 0 252.251 1.471 10 30 CDEERM C=C(C)C[C@H](NC(=O)c1cc(C2CC2)n(C)n1)C(=O)[O-] ZINC000630320707 368719854 /nfs/dbraw/zinc/71/98/54/368719854.db2.gz AHARRKPDFRMYJL-NSHDSACASA-N -1 0 277.324 1.447 10 30 CDEERM C=C(C)C[C@H](NC(=O)NCC1CCSCC1)C(=O)[O-] ZINC000630474830 369016732 /nfs/dbraw/zinc/01/67/32/369016732.db2.gz YXOMDWVUBMHRNG-NSHDSACASA-N -1 0 286.397 1.848 10 30 CDEERM C=C(C)C[C@H](NC(=O)NC[C@@H]1CCOC1(C)C)C(=O)[O-] ZINC000630484113 369040694 /nfs/dbraw/zinc/04/06/94/369040694.db2.gz SQVVGNHVPKGISK-QWRGUYRKSA-N -1 0 284.356 1.520 10 30 CDEERM C=CCN1C(=O)N=NC1SCc1nc(CC2CC2)no1 ZINC000631010727 374505924 /nfs/dbraw/zinc/50/59/24/374505924.db2.gz HJAQQSWTPIEZEH-UHFFFAOYSA-N -1 0 293.352 1.798 10 30 CDEERM Cc1ccc(-c2cc(=NC(=O)c3ccc(C#N)nc3)[nH][n-]2)o1 ZINC000447798792 374712295 /nfs/dbraw/zinc/71/22/95/374712295.db2.gz AYDOIXGSGIMGIM-UHFFFAOYSA-N -1 0 293.286 1.919 10 30 CDEERM Cc1nn(C)c(C)c1[N-]S(=O)(=O)c1ccc(C#N)s1 ZINC000435497038 248172062 /nfs/dbraw/zinc/17/20/62/248172062.db2.gz NCMSTBPXISXSMF-UHFFFAOYSA-N -1 0 296.377 1.771 10 30 CDEERM C=CCCCS(=O)(=O)N(C)[C@@H](C(=O)[O-])[C@H](C)CC ZINC000291797411 378478265 /nfs/dbraw/zinc/47/82/65/378478265.db2.gz AVOGJYPYXIPJMU-GHMZBOCLSA-N -1 0 277.386 1.714 10 30 CDEERM C=CCCNC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1 ZINC000659410822 413034976 /nfs/dbraw/zinc/03/49/76/413034976.db2.gz ADNXMFHEOKVOOV-HTQZYQBOSA-N -1 0 280.246 1.467 10 30 CDEERM N#Cc1cc(CC(=O)[O-])c(O)c(OC(F)(F)F)c1 ZINC000575391512 391312681 /nfs/dbraw/zinc/31/26/81/391312681.db2.gz LCSXNHOUMXLUDB-UHFFFAOYSA-N -1 0 261.155 1.790 10 30 CDEERM Cc1c(C#N)c(=NC(=O)[C@H]2CCC[C@@H](C)C2)[n-]n1C ZINC000592645288 392140095 /nfs/dbraw/zinc/14/00/95/392140095.db2.gz FXUMBJQVTRDSGB-KOLCDFICSA-N -1 0 260.341 1.787 10 30 CDEERM CCO[C@@H](C(=O)N=c1[n-]n(C)c(C)c1C#N)c1ccccc1 ZINC000592647940 392142017 /nfs/dbraw/zinc/14/20/17/392142017.db2.gz WVLKPJBTNGFTTB-CQSZACIVSA-N -1 0 298.346 1.738 10 30 CDEERM Cc1ncsc1C(=O)N=c1[n-]n(C)c(C)c1C#N ZINC000592646093 392142159 /nfs/dbraw/zinc/14/21/59/392142159.db2.gz GKAHIOUYBRZMSM-UHFFFAOYSA-N -1 0 261.310 1.039 10 30 CDEERM Cc1oc(C2CC2)nc1C(=O)N=c1[n-]n(C)c(C)c1C#N ZINC000592649119 392143492 /nfs/dbraw/zinc/14/34/92/392143492.db2.gz IQJSWIOTTGMFPJ-UHFFFAOYSA-N -1 0 285.307 1.448 10 30 CDEERM Cc1nscc1C(=O)N=c1[n-]n(C)c(C)c1C#N ZINC000592653482 392145257 /nfs/dbraw/zinc/14/52/57/392145257.db2.gz MEYKXNYSDVGMCD-UHFFFAOYSA-N -1 0 261.310 1.039 10 30 CDEERM Cc1cc(C(=O)N=c2[n-]n(C)c(C)c2C#N)oc1C ZINC000592653608 392146633 /nfs/dbraw/zinc/14/66/33/392146633.db2.gz PALKUDQRNBVUOK-UHFFFAOYSA-N -1 0 258.281 1.484 10 30 CDEERM C=CCCO[C@H](C)C(=O)N1CCC[C@]1(C)C(=O)[O-] ZINC000263478377 131294589 /nfs/dbraw/zinc/29/45/89/131294589.db2.gz UBHWASQVVMDOBZ-ZWNOBZJWSA-N -1 0 255.314 1.433 10 30 CDEERM C=CCCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1OC ZINC000269291015 132150617 /nfs/dbraw/zinc/15/06/17/132150617.db2.gz LCKRXIVFXQPYKR-UHFFFAOYSA-N -1 0 285.321 1.711 10 30 CDEERM CC#CC[C@@H](CO)NC(=O)c1c([O-])cc(F)cc1F ZINC000649184377 392960278 /nfs/dbraw/zinc/96/02/78/392960278.db2.gz IXUPXWJVRBBTDU-VIFPVBQESA-N -1 0 269.247 1.175 10 30 CDEERM Cc1[n-][nH]c(=NC(=O)[C@H](C)C2CCOCC2)c1C#N ZINC000431455813 393109344 /nfs/dbraw/zinc/10/93/44/393109344.db2.gz JLBMGGKPKWNYPY-MRVPVSSYSA-N -1 0 262.313 1.013 10 30 CDEERM N#Cc1cc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)ccn1 ZINC000355553513 157114737 /nfs/dbraw/zinc/11/47/37/157114737.db2.gz VRPATUXOXCCMRD-UHFFFAOYSA-N -1 0 291.274 1.386 10 30 CDEERM C=CCC[C@H](NC(=O)C[C@H](C)[C@H]1CCCO1)C(=O)[O-] ZINC000656491241 413352510 /nfs/dbraw/zinc/35/25/10/413352510.db2.gz JYQZHAILEJPWGQ-SDDRHHMPSA-N -1 0 269.341 1.727 10 30 CDEERM CO[C@H](C)c1nc(=NC(=O)c2cc(C#N)ccn2)s[n-]1 ZINC000357700499 157796231 /nfs/dbraw/zinc/79/62/31/157796231.db2.gz XPMGLMKNCAGCIX-SSDOTTSWSA-N -1 0 289.320 1.186 10 30 CDEERM CC(C)NC(=O)N=S(=O)([O-])c1ccc(Cl)cc1 ZINC000005760399 170137795 /nfs/dbraw/zinc/13/77/95/170137795.db2.gz PDOVTZKFRPAFHJ-UHFFFAOYSA-N -1 0 276.745 1.941 10 30 CDEERM C=CCN(CC=C)C(=O)COc1ccccc1C(=O)[O-] ZINC000037207138 173028512 /nfs/dbraw/zinc/02/85/12/173028512.db2.gz NUZISLCKXFDFSE-UHFFFAOYSA-N -1 0 275.304 1.964 10 30 CDEERM N#CCSCC(=O)N[C@H](CC(=O)[O-])c1ccccc1 ZINC000037452546 173218521 /nfs/dbraw/zinc/21/85/21/173218521.db2.gz MHVGCLICXKUDPF-LLVKDONJSA-N -1 0 278.333 1.575 10 30 CDEERM C=CCNC(=O)CN(CC(=O)[O-])c1ccc(Cl)cc1 ZINC000037597909 173549647 /nfs/dbraw/zinc/54/96/47/173549647.db2.gz QKZCFHFBNFCUKM-UHFFFAOYSA-N -1 0 282.727 1.533 10 30 CDEERM CCN(CCC#N)C(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000037836012 173793372 /nfs/dbraw/zinc/79/33/72/173793372.db2.gz KDDRDBUKQSYATI-GHMZBOCLSA-N -1 0 252.314 1.640 10 30 CDEERM C=CCNC(=O)NC1(C(=O)[O-])CCC(CC)CC1 ZINC000040521423 174310271 /nfs/dbraw/zinc/31/02/71/174310271.db2.gz WAPZZOMZDFSDHJ-UHFFFAOYSA-N -1 0 254.330 1.895 10 30 CDEERM C#CC(=O)Nc1cc(C(=O)[O-])cc(C(F)(F)F)c1 ZINC000040764712 174397313 /nfs/dbraw/zinc/39/73/13/174397313.db2.gz JRDWRNIHNWXYMZ-UHFFFAOYSA-N -1 0 257.167 1.975 10 30 CDEERM C[C@@H](C#N)CN(C)C(=O)NCCCCCCC(=O)[O-] ZINC000042461728 174751574 /nfs/dbraw/zinc/75/15/74/174751574.db2.gz RFOXUOPJXIZCGI-NSHDSACASA-N -1 0 269.345 1.823 10 30 CDEERM Cc1nn(-c2ccc([N+](=O)[O-])cc2C#N)c(C)c1C(=O)[O-] ZINC000043299305 175000188 /nfs/dbraw/zinc/00/01/88/175000188.db2.gz JFGUQZUINATLCF-UHFFFAOYSA-N -1 0 286.247 1.967 10 30 CDEERM CN(CCC#N)C(=O)N1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000044593152 175214163 /nfs/dbraw/zinc/21/41/63/175214163.db2.gz GUNGGTNYJSHZAK-LLVKDONJSA-N -1 0 293.348 1.697 10 30 CDEERM CC[C@H](C(=O)[O-])N(C)C(=O)N(CC)C[C@@H](C)C#N 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C=CCCO[N-]C(=O)Cn1ncc(=O)c2ccccc21 ZINC001634246970 1166483682 /nfs/dbraw/zinc/48/36/82/1166483682.db2.gz FVICHSAQMRTQHI-UHFFFAOYSA-N -1 0 273.292 1.020 10 30 CDEERM CCc1c[nH]c(=O)c(C(=O)[N-]Oc2cccc(C#N)c2)c1 ZINC001635510969 1166593778 /nfs/dbraw/zinc/59/37/78/1166593778.db2.gz PTUGPMCVCBTOAB-UHFFFAOYSA-N -1 0 283.287 1.945 10 30 CDEERM CO[C@@H](C)[C@H](C)NC(=O)c1[n-]c(=O)c(C#N)cc1C ZINC001638635022 1166861283 /nfs/dbraw/zinc/86/12/83/1166861283.db2.gz DXFZQVFYLLYYSM-IUCAKERBSA-N -1 0 263.297 1.121 10 30 CDEERM CC(C)[C@H](C#N)NC(=O)c1ncc(Br)cc1[O-] ZINC001567336909 1168689161 /nfs/dbraw/zinc/68/91/61/1168689161.db2.gz RXGCVKXYSFIAFD-QMMMGPOBSA-N -1 0 298.140 1.828 10 30 CDEERM N#CC1(CC(=O)N2CCC[C@H](CC(=O)[O-])C2)CCOCC1 ZINC001649881665 1169463981 /nfs/dbraw/zinc/46/39/81/1169463981.db2.gz VSOMERVZWCTVHK-GFCCVEGCSA-N -1 0 294.351 1.410 10 30 CDEERM CCO[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)C ZINC001649923093 1169502116 /nfs/dbraw/zinc/50/21/16/1169502116.db2.gz 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751503766 /nfs/dbraw/zinc/50/37/66/751503766.db2.gz QQXWOHNDJBPBMN-UHFFFAOYSA-N -1 0 282.303 1.742 10 30 CDEERM CC1(C)NC(=O)CCC1N=Nc1ccccc1C(=O)[O-] ZINC000792940854 751534509 /nfs/dbraw/zinc/53/45/09/751534509.db2.gz OFRSHKUXUYPXKC-UHFFFAOYSA-N -1 0 275.308 1.841 10 30 CDEERM C=CC1(S(=O)(=O)[N-]C(=O)c2csc(C(C)=O)c2)CC1 ZINC000870838123 751639069 /nfs/dbraw/zinc/63/90/69/751639069.db2.gz MHXXIJRWBQCLIG-UHFFFAOYSA-N -1 0 299.373 1.729 10 30 CDEERM C=CC1(S(=O)(=O)[N-]C(=O)c2c(C)coc2C)CC1 ZINC000870836669 751706569 /nfs/dbraw/zinc/70/65/69/751706569.db2.gz LBMNBBONCAJILZ-UHFFFAOYSA-N -1 0 269.322 1.675 10 30 CDEERM C=CC[C@H](C)OC(=O)c1ccc([N-]S(C)(=O)=O)nc1 ZINC000860897265 751868576 /nfs/dbraw/zinc/86/85/76/751868576.db2.gz MBUWDAVPEXYSNQ-VIFPVBQESA-N -1 0 284.337 1.575 10 30 CDEERM C=CC1(S(=O)(=O)[N-]C(=O)/C=C/c2ccsc2)CC1 ZINC000870830806 751881934 /nfs/dbraw/zinc/88/19/34/751881934.db2.gz GSVGSDOWTPUWSP-ONEGZZNKSA-N -1 0 283.374 1.926 10 30 CDEERM CNC(=O)C(C#N)=C([O-])c1cn(C)c2ccc(F)cc12 ZINC000796644436 751923612 /nfs/dbraw/zinc/92/36/12/751923612.db2.gz WGTDYPHZLATVLO-JTQLQIEISA-N -1 0 273.267 1.386 10 30 CDEERM C=C(Cl)C[C@H](NC(=O)[C@H]1CCCOC1)C(=O)[O-] ZINC000864184350 752002143 /nfs/dbraw/zinc/00/21/43/752002143.db2.gz PZNDYPBNDNXYOA-IUCAKERBSA-N -1 0 261.705 1.125 10 30 CDEERM CCC(=O)N1CC[C@H](C(=O)[N-]Oc2cccc(C#N)c2)C1 ZINC000870691175 1165202648 /nfs/dbraw/zinc/20/26/48/1165202648.db2.gz GDPHHUHJDLLNDD-LBPRGKRZSA-N -1 0 287.319 1.227 10 30 CDEERM C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)c2cccnc2)CC1 ZINC000870835129 1165221427 /nfs/dbraw/zinc/22/14/27/1165221427.db2.gz CYYDLNCBSIHGBQ-UHFFFAOYSA-N -1 0 294.376 1.524 10 30 CDEERM C=C(Cl)C[C@H](NC(=O)NC[C@@H]1CCCOC1)C(=O)[O-] ZINC000864520653 749369949 /nfs/dbraw/zinc/36/99/49/749369949.db2.gz BDBBJQCHADNSQD-UWVGGRQHSA-N -1 0 290.747 1.308 10 30 CDEERM C=CCS(=O)(=O)[N-]c1nc2c(s1)CCCC2 ZINC000223420967 749370386 /nfs/dbraw/zinc/37/03/86/749370386.db2.gz ZBOMKJITNWFEAF-UHFFFAOYSA-N -1 0 258.368 1.950 10 30 CDEERM C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCCO2)CC1 ZINC000810983336 749400500 /nfs/dbraw/zinc/40/05/00/749400500.db2.gz QIZXGAJCVIQWRB-LLVKDONJSA-N -1 0 273.354 1.110 10 30 CDEERM C=CCCS(=O)(=O)[N-][C@H]([C@@H]1CCOC1)C(F)(F)F ZINC000921863873 749401284 /nfs/dbraw/zinc/40/12/84/749401284.db2.gz QVJYRMXZDOGNOA-RKDXNWHRSA-N -1 0 287.303 1.449 10 30 CDEERM C#C[C@H]1CC[C@H](NC(=O)[C@H](C)S[C@@H](C)C(=O)[O-])CC1 ZINC000873003937 749533644 /nfs/dbraw/zinc/53/36/44/749533644.db2.gz FAKJITFTOOVXCX-BJDJZHNGSA-N -1 0 283.393 1.889 10 30 CDEERM C#CCN(CC(=O)[O-])C(=O)N1[C@H](C)CCC[C@H]1C ZINC000092483481 749564209 /nfs/dbraw/zinc/56/42/09/749564209.db2.gz UYDJIDYCWVVMGZ-GHMZBOCLSA-N -1 0 252.314 1.389 10 30 CDEERM C#CCCCCNC(=O)N1C[C@@H]2CCC[C@H]2[C@H]1C(=O)[O-] ZINC000300702610 749856599 /nfs/dbraw/zinc/85/65/99/749856599.db2.gz GZRUTTWXTMQUAT-XQQFMLRXSA-N -1 0 278.352 1.685 10 30 CDEERM Cn1nncc1N=NC1CCc2cccc(C(=O)[O-])c2C1 ZINC000814982918 749942347 /nfs/dbraw/zinc/94/23/47/749942347.db2.gz UWULKYZRNOJKMX-UHFFFAOYSA-N -1 0 285.307 1.470 10 30 CDEERM C#C[C@H](NC(=O)c1c([O-])cc(F)cc1F)[C@@H]1CCCO1 ZINC000775325909 749967167 /nfs/dbraw/zinc/96/71/67/749967167.db2.gz DXQBIXJLBFAXPZ-JQWIXIFHSA-N -1 0 281.258 1.581 10 30 CDEERM CNC(=O)C(C#N)=C([O-])c1ccc2ccc(OC)cc2c1 ZINC000815911648 750045714 /nfs/dbraw/zinc/04/57/14/750045714.db2.gz ILOJWYFLZPRKGK-CQSZACIVSA-N -1 0 282.299 1.917 10 30 CDEERM CN1CCN(N=C2CCc3cccc(C(=O)[O-])c3C2)CC1 ZINC000814685056 750232938 /nfs/dbraw/zinc/23/29/38/750232938.db2.gz HPHWXVIKTCEYRF-UHFFFAOYSA-N -1 0 287.363 1.477 10 30 CDEERM C=CCS(=O)(=O)[N-]C(=O)c1sccc1COC ZINC000779235995 750315929 /nfs/dbraw/zinc/31/59/29/750315929.db2.gz ZSYKPJYVBOTMPW-UHFFFAOYSA-N -1 0 275.351 1.140 10 30 CDEERM C#C[C@@](C)(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000867320682 750365546 /nfs/dbraw/zinc/36/55/46/750365546.db2.gz MYXYEGGTNNFCJO-JTQLQIEISA-N -1 0 288.350 1.737 10 30 CDEERM Cc1ccncc1CN=Nc1ccc(C(=O)[O-])cn1 ZINC000794526387 750378676 /nfs/dbraw/zinc/37/86/76/750378676.db2.gz QJNYDRDTLPQTRJ-UHFFFAOYSA-N -1 0 256.265 1.929 10 30 CDEERM N#Cc1nccc(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)n1 ZINC000720378661 750511445 /nfs/dbraw/zinc/51/14/45/750511445.db2.gz JNTPOWUMWAESHF-RNFRBKRXSA-N -1 0 286.213 1.048 10 30 CDEERM COCCO[N-]C(=O)[C@@H](C)Oc1ccccc1C#N ZINC000135125700 750605915 /nfs/dbraw/zinc/60/59/15/750605915.db2.gz ZWBMUQKYQUZGQP-SNVBAGLBSA-N -1 0 264.281 1.020 10 30 CDEERM C#CCSCCNC(=O)N1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-] ZINC000231959641 750667478 /nfs/dbraw/zinc/66/74/78/750667478.db2.gz NROTYJPONSFRTH-SDDRHHMPSA-N -1 0 296.392 1.248 10 30 CDEERM CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)(F)F ZINC000835293245 750806008 /nfs/dbraw/zinc/80/60/08/750806008.db2.gz BSXVQEQZTYSIEF-UHFFFAOYSA-N -1 0 294.323 1.418 10 30 CDEERM C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H](OC)C2)CC1 ZINC000870838087 750806360 /nfs/dbraw/zinc/80/63/60/750806360.db2.gz KZOFAQFIXCCSBR-QWRGUYRKSA-N -1 0 287.381 1.356 10 30 CDEERM C#Cc1cccc(CNC(=O)NCC2(C(=O)[O-])CCC2)c1 ZINC000851651938 750839803 /nfs/dbraw/zinc/83/98/03/750839803.db2.gz PJTOYYWAWCCRBT-UHFFFAOYSA-N -1 0 286.331 1.722 10 30 CDEERM C=CC(C)(C)CCCNC(=O)C[C@@]1(C(=O)[O-])CCOC1 ZINC000873005934 750855066 /nfs/dbraw/zinc/85/50/66/750855066.db2.gz UXYYYQYZUBMJND-HNNXBMFYSA-N -1 0 283.368 1.976 10 30 CDEERM N#Cc1csc(C=C2SC(=S)NC2=O)n1 ZINC000811685697 750871689 /nfs/dbraw/zinc/87/16/89/750871689.db2.gz ZYSTXVUJPFTKLT-ORCRQEGFSA-N -1 0 253.333 1.504 10 30 CDEERM C=CCCC[C@H](NC(=O)N[C@@H](C)[C@@H]1CCCOC1)C(=O)[O-] ZINC000929055233 750878568 /nfs/dbraw/zinc/87/85/68/750878568.db2.gz OWRXLRVNVOUKFR-XQQFMLRXSA-N -1 0 298.383 1.910 10 30 CDEERM COCc1csc(C=NN=c2cc[nH]n2C)c1 ZINC000853334961 751020535 /nfs/dbraw/zinc/02/05/35/751020535.db2.gz WWNGFOVRGFATRY-UHFFFAOYSA-N -1 0 250.327 1.496 10 30 CDEERM C[C@H](C(=O)C(C#N)=C([O-])c1nccn1C)C1CCOCC1 ZINC000119055705 751318032 /nfs/dbraw/zinc/31/80/32/751318032.db2.gz OCRWYONMCFPMSM-JQWIXIFHSA-N -1 0 289.335 1.374 10 30 CDEERM C#C[C@@H](NS(=O)(=O)c1cccnc1F)C(C)(C)C ZINC000702273903 752447024 /nfs/dbraw/zinc/44/70/24/752447024.db2.gz BFIFYQPWPDSAOV-SNVBAGLBSA-N -1 0 270.329 1.547 10 30 CDEERM C=C[C@@H](C)O[N-]C(=O)[C@H](OC)c1ccc(O)cc1 ZINC000846551222 752552648 /nfs/dbraw/zinc/55/26/48/752552648.db2.gz YDVMMVMAFIFMRG-BXKDBHETSA-N -1 0 251.282 1.702 10 30 CDEERM C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](OCC)C(C)C)CC1 ZINC000860772027 752675411 /nfs/dbraw/zinc/67/54/11/752675411.db2.gz NDSGOQBMISANSZ-NSHDSACASA-N -1 0 289.397 1.602 10 30 CDEERM Cc1nccc(C=NNc2ccc(C(=O)[O-])cc2)n1 ZINC000814680942 752871443 /nfs/dbraw/zinc/87/14/43/752871443.db2.gz PITQUPVFIVRBEK-UHFFFAOYSA-N -1 0 256.265 1.929 10 30 CDEERM C#CCO[N-]C(=O)[C@@H](OC1CCOCC1)c1ccccc1 ZINC000812781890 752948997 /nfs/dbraw/zinc/94/89/97/752948997.db2.gz HXWQPKRDETXYQS-HNNXBMFYSA-N -1 0 289.331 1.604 10 30 CDEERM C=C(Cl)C[C@H](NC(=O)C[C@H](C)SC)C(=O)[O-] ZINC000864186116 752964250 /nfs/dbraw/zinc/96/42/50/752964250.db2.gz JFZFMFCIXBNSRW-YUMQZZPRSA-N -1 0 265.762 1.840 10 30 CDEERM C=C(C)C[C@H](NC(=O)NC[C@H]1CC(C)(C)CO1)C(=O)[O-] ZINC000871647462 753040439 /nfs/dbraw/zinc/04/04/39/753040439.db2.gz JUIHITQUYRSGJZ-MNOVXSKESA-N -1 0 284.356 1.520 10 30 CDEERM CCC(CC)S(=O)(=O)[N-]C(=O)c1ccc(C#N)nc1 ZINC000115915884 753228782 /nfs/dbraw/zinc/22/87/82/753228782.db2.gz WIYQMYBJYGIJNU-UHFFFAOYSA-N -1 0 281.337 1.201 10 30 CDEERM CC(C)n1cc(C=NNc2ccc(C(=O)[O-])nc2)nn1 ZINC000835010211 753263332 /nfs/dbraw/zinc/26/33/32/753263332.db2.gz SXOIEKJFFHRFBF-UHFFFAOYSA-N -1 0 274.284 1.398 10 30 CDEERM CC[C@H](NN=C(COC)c1ccccc1)C(=O)[O-] ZINC000793070744 753473428 /nfs/dbraw/zinc/47/34/28/753473428.db2.gz DKLOSOIIDDKKDQ-NSHDSACASA-N -1 0 250.298 1.490 10 30 CDEERM C=CC[C@@H](CO)NC(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000185811028 753514552 /nfs/dbraw/zinc/51/45/52/753514552.db2.gz MCAQHHQGMNNEKG-VIFPVBQESA-N -1 0 278.333 1.783 10 30 CDEERM O=C([O-])c1ccc(NNC2=CC(=O)N3CCC[C@H]23)cc1 ZINC000799463163 753535616 /nfs/dbraw/zinc/53/56/16/753535616.db2.gz YPTPXCSYTRHLLZ-GFCCVEGCSA-N -1 0 273.292 1.547 10 30 CDEERM Cn1ncc(C([O-])=C(C#N)c2nc3ccccc3s2)n1 ZINC000793120699 753684451 /nfs/dbraw/zinc/68/44/51/753684451.db2.gz WDABYZIAIGSGJC-QMMMGPOBSA-N -1 0 283.316 1.915 10 30 CDEERM C=C[C@@H]1OCC[C@H]1C(=O)[N-]Oc1cccc(C#N)c1 ZINC000870690242 753686566 /nfs/dbraw/zinc/68/65/66/753686566.db2.gz LEEDZYLXRPGBRO-OLZOCXBDSA-N -1 0 258.277 1.559 10 30 CDEERM C[C@@H]1COC(=O)C1=N[N-]c1ccc(Br)cn1 ZINC000794902632 753811400 /nfs/dbraw/zinc/81/14/00/753811400.db2.gz QWGJNYLSFUUDCG-ZCFIWIBFSA-N -1 0 284.113 1.805 10 30 CDEERM COC(=O)Cc1c[n-]n(-c2cc(C#N)cc(Cl)n2)c1=O ZINC000871954332 1165363684 /nfs/dbraw/zinc/36/36/84/1165363684.db2.gz HRFNEHRYNBASHI-MRVPVSSYSA-N -1 0 292.682 1.118 10 30 CDEERM N#Cc1cccc(O[N-]C(=O)c2ncccc2O)c1 ZINC001631982655 1166320421 /nfs/dbraw/zinc/32/04/21/1166320421.db2.gz BQCANRDOUZRTTH-UHFFFAOYSA-N -1 0 255.233 1.383 10 30 CDEERM C#Cc1ccccc1CC(=O)NCCc1n[n-]c(=S)o1 ZINC001633468344 1166423813 /nfs/dbraw/zinc/42/38/13/1166423813.db2.gz WFHXAQDBKBXRFQ-UHFFFAOYSA-N -1 0 287.344 1.241 10 30 CDEERM C#CCONC(=O)c1ccc(-c2ccc(C=O)o2)cc1[O-] ZINC001641276655 1167092310 /nfs/dbraw/zinc/09/23/10/1167092310.db2.gz ZTENOWQQRUGGGH-UHFFFAOYSA-N -1 0 285.255 1.759 10 30 CDEERM C#CCO[N-]C(=O)C1=NN(c2ccc(Cl)cc2)CC1=O ZINC001645285298 1167386007 /nfs/dbraw/zinc/38/60/07/1167386007.db2.gz HQMVAEUWKHUCPR-UHFFFAOYSA-N -1 0 291.694 1.526 10 30 CDEERM CC[C@]1(C(=O)[O-])CCCN(c2nccnc2C#N)C1 ZINC000062874882 912392037 /nfs/dbraw/zinc/39/20/37/912392037.db2.gz HTAGRBVNCVVUIZ-ZDUSSCGKSA-N -1 0 260.297 1.429 10 30 CDEERM Cc1c(C([O-])=C(C#N)C(=O)NCc2ccccc2)ccn1C ZINC000194885555 900163580 /nfs/dbraw/zinc/16/35/80/900163580.db2.gz CHZBEIPHJJEGOE-OAHLLOKOSA-N -1 0 295.342 1.972 10 30 CDEERM C=CCN(Cc1cc(C(=O)[O-])no1)CC(F)(F)F ZINC000688890255 906573159 /nfs/dbraw/zinc/57/31/59/906573159.db2.gz VUESMHSNBVOCHH-UHFFFAOYSA-N -1 0 264.203 1.923 10 30 CDEERM C=CCC[C@H](NC(=O)NC[C@H](C)CC(F)F)C(=O)[O-] ZINC000697751099 909221274 /nfs/dbraw/zinc/22/12/74/909221274.db2.gz FIXAOHVGLNDHRR-BDAKNGLRSA-N -1 0 278.299 1.996 10 30 CDEERM C=CCN(CC(=O)[O-])C(=O)NCCCc1nccs1 ZINC000391113060 936655855 /nfs/dbraw/zinc/65/58/55/936655855.db2.gz VGPFLDCQXPFOGL-UHFFFAOYSA-N -1 0 283.353 1.358 10 30 CDEERM C=CC[C@H](NC(=O)c1cnc(C2CC2)nc1)C(=O)[O-] ZINC001119581029 925406620 /nfs/dbraw/zinc/40/66/20/925406620.db2.gz UIQGGTMJVLMNPP-JTQLQIEISA-N -1 0 261.281 1.113 10 30 CDEERM C#CC[C@H]1CCCN(C(=O)c2ccc3c(c2)C(=O)NC3=O)C1 ZINC000843999423 931527723 /nfs/dbraw/zinc/52/77/23/931527723.db2.gz FIXQVPHXQQUKGK-NSHDSACASA-N -1 0 296.326 1.446 10 30 CDEERM C[C@@H](NC(=O)C1(C#N)CCCCC1)c1nn(C)cc1[O-] ZINC001412751934 932746424 /nfs/dbraw/zinc/74/64/24/932746424.db2.gz GFHWEBMZRVJNEK-SNVBAGLBSA-N -1 0 276.340 1.777 10 30 CDEERM C=CC[C@@H](CO)NC(=O)c1cc(F)cc(F)c1[O-] ZINC000935378192 934069498 /nfs/dbraw/zinc/06/94/98/934069498.db2.gz ZZWCBSPXJQATNK-QMMMGPOBSA-N -1 0 257.236 1.337 10 30 CDEERM COC[C@@]1(C)CCN(C(=O)c2[n-]c(=O)c(C#N)cc2C)C1 ZINC001412987845 935149253 /nfs/dbraw/zinc/14/92/53/935149253.db2.gz ACCQHTUZGBPSQK-HNNXBMFYSA-N -1 0 289.335 1.466 10 30 CDEERM C=C[C@@H](C)O[N-]C(=O)CNC(=O)c1ccccc1Cl ZINC001164415104 939471740 /nfs/dbraw/zinc/47/17/40/939471740.db2.gz WZBXUMZPHQAFPX-SECBINFHSA-N -1 0 282.727 1.692 10 30 CDEERM CCC[C@H](NC(=O)c1cc(C)c(C#N)c(C)c1)c1nnn[n-]1 ZINC001362069820 970844730 /nfs/dbraw/zinc/84/47/30/970844730.db2.gz OCTCLYMTIPYTMH-ZDUSSCGKSA-N -1 0 298.350 1.959 10 30 CDEERM C=CCO[C@H]1CCN(C(=O)C[C@H](C)CC(=O)[O-])C1 ZINC001330729045 942426362 /nfs/dbraw/zinc/42/63/62/942426362.db2.gz UXOZHIDLGWGVML-QWRGUYRKSA-N -1 0 255.314 1.291 10 30 CDEERM COC(=O)CC(C)(C)NC(=O)c1[n-]c(=O)c(C#N)cc1C ZINC001362261009 971087332 /nfs/dbraw/zinc/08/73/32/971087332.db2.gz YYGMARPGQZWKKV-UHFFFAOYSA-N -1 0 291.307 1.039 10 30 CDEERM C=CC[C@H](NC(=O)c1ccnn1CC(F)(F)F)C(=O)[O-] ZINC001262176957 946494338 /nfs/dbraw/zinc/49/43/38/946494338.db2.gz FPYWEJGUHARYQW-ZETCQYMHSA-N -1 0 291.229 1.205 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CCc2ccncc21 ZINC001362454016 971290188 /nfs/dbraw/zinc/29/01/88/971290188.db2.gz VPUCILNFSOQFSV-UHFFFAOYSA-N -1 0 280.287 1.565 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CCCC2(CC2)C1 ZINC001362545332 971388002 /nfs/dbraw/zinc/38/80/02/971388002.db2.gz WYMIVKYHDOUADB-UHFFFAOYSA-N -1 0 271.320 1.984 10 30 CDEERM CC[C@]1(C)CN(C(=O)c2[n-]c(=O)c(C#N)cc2C)CCO1 ZINC001362663623 971505760 /nfs/dbraw/zinc/50/57/60/971505760.db2.gz FTPHWPPNPFSAQU-OAHLLOKOSA-N -1 0 289.335 1.608 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)NC[C@@H]1CC[C@@H](C)O1 ZINC001362812816 971637607 /nfs/dbraw/zinc/63/76/07/971637607.db2.gz GDAWFSGNCYLZNN-KOLCDFICSA-N -1 0 275.308 1.265 10 30 CDEERM C=CCO[C@@H]1CCN(C(=O)c2cccc(CC(=O)[O-])c2)C1 ZINC001324908086 953630275 /nfs/dbraw/zinc/63/02/75/953630275.db2.gz RHVXPKIWDXAEFZ-CQSZACIVSA-N -1 0 289.331 1.731 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N[C@H]1[C@@H](C)[C@H](C)O[C@H]1C ZINC001364471080 954653507 /nfs/dbraw/zinc/65/35/07/954653507.db2.gz FSHDZUFKYKSZTA-YVNDNENWSA-N -1 0 289.335 1.509 10 30 CDEERM C=CC(C)(C)CCNC(=O)C(=O)[N-]OCCC(F)(F)F ZINC001330370765 956400428 /nfs/dbraw/zinc/40/04/28/956400428.db2.gz DGGQYJGLVZLFEH-UHFFFAOYSA-N -1 0 296.289 1.705 10 30 CDEERM C=CC[C@@H](NC(=O)C[C@@H]1CCC2(CCC2)CO1)C(=O)[O-] ZINC001332172076 957463661 /nfs/dbraw/zinc/46/36/61/957463661.db2.gz HXRUPVBQBMWBFX-NWDGAFQWSA-N -1 0 281.352 1.871 10 30 CDEERM C=C(C)C[C@H](NC(=O)CCCC(=O)[O-])C(=O)OCC ZINC001334041295 958790021 /nfs/dbraw/zinc/79/00/21/958790021.db2.gz UUCGRKNTESAMQP-JTQLQIEISA-N -1 0 271.313 1.255 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N[C@@H](C)C[C@@H]1CCOC1 ZINC001433809090 960642293 /nfs/dbraw/zinc/64/22/93/960642293.db2.gz TUFRJVYVKVSTBV-QWRGUYRKSA-N -1 0 289.335 1.512 10 30 CDEERM Cc1cc(C#N)ccc1C(=O)N(Cc1nnn[n-]1)CC(C)C ZINC001419133285 961410966 /nfs/dbraw/zinc/41/09/66/961410966.db2.gz CRBVAXBQUQTXAU-UHFFFAOYSA-N -1 0 298.350 1.678 10 30 CDEERM C=CCN(C(=O)CCc1nnn[n-]1)c1ccccc1 ZINC001556871445 965114177 /nfs/dbraw/zinc/11/41/77/965114177.db2.gz JKWVFHRGOBHNOO-UHFFFAOYSA-N -1 0 257.297 1.352 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N[C@@H]1CCC(F)(F)C1 ZINC001445562337 966239735 /nfs/dbraw/zinc/23/97/35/966239735.db2.gz HAAVESMOXWWZGM-SECBINFHSA-N -1 0 281.262 1.885 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CCC[C@@H]([C@@H](C)O)C1 ZINC001446398714 966535942 /nfs/dbraw/zinc/53/59/42/966535942.db2.gz QIMOJQLGYCYDNV-GHMZBOCLSA-N -1 0 289.335 1.200 10 30 CDEERM C=CC[C@H](NC(=O)NCCC1CC(OC)C1)C(=O)[O-] ZINC001350006081 966556167 /nfs/dbraw/zinc/55/61/67/966556167.db2.gz KYLYCQQZNLYHIA-ILDUYXDCSA-N -1 0 270.329 1.130 10 30 CDEERM C=CCn1c(-c2nn[nH]n2)nnc1N1CC[C@](C)(CC)C1 ZINC001352092883 967093960 /nfs/dbraw/zinc/09/39/60/967093960.db2.gz DPKNXPKZSDRJMY-ZDUSSCGKSA-N -1 0 288.359 1.271 10 30 CDEERM N#Cc1nc(NC(=O)C2(Br)CC2)[n-]c1C#N ZINC001300044288 967342640 /nfs/dbraw/zinc/34/26/40/967342640.db2.gz FQTTUSAZGKPSFB-UHFFFAOYSA-N -1 0 280.085 1.019 10 30 CDEERM C=CC[C@H](N[C@H]1C[C@H](NC(=O)[O-])C12CCC2)C(=O)OCC ZINC001352788007 967479424 /nfs/dbraw/zinc/47/94/24/967479424.db2.gz LINWACMVKDCWPF-SRVKXCTJSA-N -1 0 296.367 1.663 10 30 CDEERM C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1 ZINC001353547651 968059261 /nfs/dbraw/zinc/05/92/61/968059261.db2.gz LDHQAQZDWPPHNB-UHFFFAOYSA-N -1 0 281.324 1.832 10 30 CDEERM Cc1cnn(C)c1NC(=O)c1[n-]c(=O)c(C#N)cc1C ZINC001453293398 968283275 /nfs/dbraw/zinc/28/32/75/968283275.db2.gz YELXMGJKKADKHV-UHFFFAOYSA-N -1 0 271.280 1.262 10 30 CDEERM C[C@@H](NC(=O)c1ccsc1C#N)c1nn(C)cc1[O-] ZINC001456794057 969056651 /nfs/dbraw/zinc/05/66/51/969056651.db2.gz XWWAQGYITWFZCT-SSDOTTSWSA-N -1 0 276.321 1.550 10 30 CDEERM C#CCCCC(=O)Nc1nc(Cl)c(C(=O)OCC)[n-]1 ZINC001535553714 969575031 /nfs/dbraw/zinc/57/50/31/969575031.db2.gz CVGGTNBIMIOYLR-UHFFFAOYSA-N -1 0 283.715 1.982 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CC(OCC(C)C)C1 ZINC001465494615 969878805 /nfs/dbraw/zinc/87/88/05/969878805.db2.gz 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N#CC1(c2ccc(CN=c3[n-]nc(CO)o3)cc2)CC1 ZINC000594735441 539037798 /nfs/dbraw/zinc/03/77/98/539037798.db2.gz QRYXARFBJHNDDZ-UHFFFAOYSA-N -1 0 270.292 1.151 10 30 CDEERM N#CCCCC[C@@H](N)C(=O)N=c1cc(C(F)(F)F)[n-][nH]1 ZINC000594469080 342905318 /nfs/dbraw/zinc/90/53/18/342905318.db2.gz SXUDQCYQHGLZKQ-SSDOTTSWSA-N -1 0 289.261 1.200 10 30 CDEERM N#CCc1ccc(NC(=O)C[C@]2(C(=O)[O-])CCOC2)cc1 ZINC000594662338 342936862 /nfs/dbraw/zinc/93/68/62/342936862.db2.gz WZGWGVDPCCITRA-OAHLLOKOSA-N -1 0 288.303 1.573 10 30 CDEERM CC(C)[C@H](C(=O)[O-])C(=O)NCC1(C#N)CCCCC1 ZINC000594749131 342954092 /nfs/dbraw/zinc/95/40/92/342954092.db2.gz PUGGXXOGHGCCFU-NSHDSACASA-N -1 0 266.341 1.933 10 30 CDEERM COc1cc2ccccc2cc1CC1=N[S@@](=O)O[N-]1 ZINC000034347639 362053239 /nfs/dbraw/zinc/05/32/39/362053239.db2.gz DQEGBYIXHLYGMW-LJQANCHMSA-N -1 0 276.317 1.903 10 30 CDEERM Cc1cc(N2CCC[C@@H]2C(=O)[O-])cc(C#N)c1[N+](=O)[O-] ZINC000595965752 343197946 /nfs/dbraw/zinc/19/79/46/343197946.db2.gz JMTMXKNVKCBQKA-LLVKDONJSA-N 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CN(CCC#N)C(=O)N[C@H](C(=O)[O-])C1CCCCC1 ZINC000040547393 174325671 /nfs/dbraw/zinc/32/56/71/174325671.db2.gz RAQVLYPJSHAILF-NSHDSACASA-N -1 0 267.329 1.575 10 30 CDEERM C#CC(=O)N1CCC(C(=O)[O-])(c2ccccc2)CC1 ZINC000042326312 174685654 /nfs/dbraw/zinc/68/56/54/174685654.db2.gz HLACEKKLBLLSLE-UHFFFAOYSA-N -1 0 257.289 1.265 10 30 CDEERM CC[C@H](C#N)S(=O)(=O)c1nc2ccc(N)cc2[n-]1 ZINC000043554093 175064598 /nfs/dbraw/zinc/06/45/98/175064598.db2.gz PCVDHKKQCBKPID-MRVPVSSYSA-N -1 0 264.310 1.221 10 30 CDEERM N#Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000070553722 175982774 /nfs/dbraw/zinc/98/27/74/175982774.db2.gz SXKGYVGEIDINJK-CHWSQXEVSA-N -1 0 272.304 1.931 10 30 CDEERM C=CCOC(=O)N1[C@@H](CCC)SC[C@H]1C(=O)[O-] ZINC000071202874 176078565 /nfs/dbraw/zinc/07/85/65/176078565.db2.gz RLLXSDDNFMVRFN-DTWKUNHWSA-N -1 0 259.327 1.937 10 30 CDEERM Cn1cc(C([O-])=C(C#N)c2nccc3ccccc32)nn1 ZINC000344885755 225192441 /nfs/dbraw/zinc/19/24/41/225192441.db2.gz SCDXHMYMCAOBQP-LBPRGKRZSA-N -1 0 277.287 1.853 10 30 CDEERM CC(C)Oc1ccc(=NC(=O)N[C@H](C)[C@@H](C)CO)[n-]n1 ZINC000331041604 264108101 /nfs/dbraw/zinc/10/81/01/264108101.db2.gz CRUOZAIUEDBUCL-VHSXEESVSA-N -1 0 282.344 1.029 10 30 CDEERM C=CCC[C@H](CO)NC(=O)c1cc([O-])ccc1[N+](=O)[O-] ZINC000456759528 264326758 /nfs/dbraw/zinc/32/67/58/264326758.db2.gz FHQHNLIOGWBJSO-SECBINFHSA-N -1 0 280.280 1.357 10 30 CDEERM C=CCOc1cccnc1C(=O)N[C@H](C)CCC(=O)[O-] ZINC000262981111 330037957 /nfs/dbraw/zinc/03/79/57/330037957.db2.gz RCXAQCNSTCQNDP-SNVBAGLBSA-N -1 0 278.308 1.630 10 30 CDEERM C=C(C)CN(CC)C(=O)C(=O)NC[C@@H](CC(C)C)C(=O)[O-] ZINC000424478545 330354730 /nfs/dbraw/zinc/35/47/30/330354730.db2.gz AMLZLPOFRVSYPX-GFCCVEGCSA-N -1 0 298.383 1.274 10 30 CDEERM C=CC[C@H](NC(=O)c1cccc(OC)c1F)C(=O)[O-] ZINC000397471453 1160035917 /nfs/dbraw/zinc/03/59/17/1160035917.db2.gz ZLWQHWJPNRTAJS-VIFPVBQESA-N -1 0 267.256 1.593 10 30 CDEERM C#CCNC(=O)NCC[C@H](CCC(=O)[O-])C(C)C ZINC000079257572 517305990 /nfs/dbraw/zinc/30/59/90/517305990.db2.gz 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/nfs/dbraw/zinc/50/93/89/618509389.db2.gz WEAYIBBKUIJMBL-UHFFFAOYSA-N -1 0 289.331 1.929 10 30 CDEERM C=CCCC[C@@H](NC(=O)c1cc(OC)ccn1)C(=O)[O-] ZINC000910912841 618589444 /nfs/dbraw/zinc/58/94/44/618589444.db2.gz PBJQCZKQOBAWGM-LLVKDONJSA-N -1 0 278.308 1.630 10 30 CDEERM C=CCCC[C@@H](NC(=O)C[C@@H]1CCOC1)C(=O)[O-] ZINC000910913723 618592356 /nfs/dbraw/zinc/59/23/56/618592356.db2.gz BFMZBKDALIKGNN-WDEREUQCSA-N -1 0 255.314 1.339 10 30 CDEERM C=CCCC[C@H](NC(=O)c1c[nH]nc1C)C(=O)[O-] ZINC000910914283 618593116 /nfs/dbraw/zinc/59/31/16/618593116.db2.gz FWRPTJDMGQCBCH-JTQLQIEISA-N -1 0 251.286 1.257 10 30 CDEERM C=CCCC[C@@H](NC(=O)c1[nH]ccc1C)C(=O)[O-] ZINC000910917620 618599090 /nfs/dbraw/zinc/59/90/90/618599090.db2.gz SEBWEIVANDXTAI-SNVBAGLBSA-N -1 0 250.298 1.862 10 30 CDEERM N#C[C@@]1(C(=O)[N-]Oc2ccc(F)cc2)CCCOC1 ZINC000898577147 621800304 /nfs/dbraw/zinc/80/03/04/621800304.db2.gz WJICVHKQDQXMTC-ZDUSSCGKSA-N -1 0 264.256 1.556 10 30 CDEERM Cc1cc(S(=O)(=O)[N-][C@H](CC#N)C(F)(F)F)sn1 ZINC000901770793 624442968 /nfs/dbraw/zinc/44/29/68/624442968.db2.gz AMBRBOFWDFCILA-ZCFIWIBFSA-N -1 0 299.299 1.574 10 30 CDEERM C=CCCN1c2ccc(F)cc2C([O-])=CS1(=O)=O ZINC000902477679 624825817 /nfs/dbraw/zinc/82/58/17/624825817.db2.gz QAADQXPUNBUZML-UHFFFAOYSA-N -1 0 269.297 1.734 10 30 CDEERM C=C(C)CS(=O)(=O)N[C@H](CCCC(C)C)C(=O)[O-] ZINC000903029863 625805674 /nfs/dbraw/zinc/80/56/74/625805674.db2.gz NPDAGNDEOGYSLU-LLVKDONJSA-N -1 0 277.386 1.761 10 30 CDEERM C=CC(C)(C)NS(=O)(=O)CCCCCC(=O)[O-] ZINC000903556892 626024970 /nfs/dbraw/zinc/02/49/70/626024970.db2.gz LELOZRVNDQECSX-UHFFFAOYSA-N -1 0 263.359 1.515 10 30 CDEERM Cc1cc(C#N)cc(C)c1CNCC(F)(F)C(=O)[O-] ZINC000904032326 626180394 /nfs/dbraw/zinc/18/03/94/626180394.db2.gz NFWTYRKLTHYUEV-UHFFFAOYSA-N -1 0 268.263 1.985 10 30 CDEERM N#CCC1(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])c2ccccc2)CC1 ZINC000905115539 626627627 /nfs/dbraw/zinc/62/76/27/626627627.db2.gz FZJNWKMDRMKAFJ-DYVFJYSZSA-N -1 0 298.342 1.839 10 30 CDEERM C[C@H](S[C@@H](C)C(=O)N[C@H](CC#N)C(F)(F)F)C(=O)[O-] ZINC000905130315 626645325 /nfs/dbraw/zinc/64/53/25/626645325.db2.gz SNCQPSUAFAIVEX-LYFYHCNISA-N -1 0 298.286 1.542 10 30 CDEERM C=CCCC[C@@H](NC(=O)NCCC(C)(C)OC)C(=O)[O-] ZINC000905555436 626856554 /nfs/dbraw/zinc/85/65/54/626856554.db2.gz JXUZFERZEJWQMM-LLVKDONJSA-N -1 0 286.372 1.910 10 30 CDEERM C=CCN(CC(=O)[O-])C(=O)NCC1(CC2CC2)CC1 ZINC000905561767 626859163 /nfs/dbraw/zinc/85/91/63/626859163.db2.gz UGHGGTOCKKFILO-UHFFFAOYSA-N -1 0 266.341 1.849 10 30 CDEERM C=CCCc1ccc(S(=O)(=O)N2CC[C@H]2C(=O)[O-])cc1 ZINC000905991001 627084594 /nfs/dbraw/zinc/08/45/94/627084594.db2.gz NXVVTZOAYYECJR-ZDUSSCGKSA-N -1 0 295.360 1.653 10 30 CDEERM C=CCN(CC(=O)[O-])C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12 ZINC000907633523 627753396 /nfs/dbraw/zinc/75/33/96/627753396.db2.gz KBTPZVDYYYXHOD-SDDRHHMPSA-N -1 0 251.326 1.912 10 30 CDEERM C=C(C)C[C@@H](NC(=O)c1cccc2c1OCC2)C(=O)[O-] ZINC000907742747 627803759 /nfs/dbraw/zinc/80/37/59/627803759.db2.gz 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C=CCC[C@H](NC(=O)[C@H]1CCC(C)(C)O1)C(=O)[O-] ZINC000909714768 628638957 /nfs/dbraw/zinc/63/89/57/628638957.db2.gz IDZIKNMGRFVKMY-VHSXEESVSA-N -1 0 255.314 1.480 10 30 CDEERM C=CCOCC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)[O-] ZINC000909811076 628687003 /nfs/dbraw/zinc/68/70/03/628687003.db2.gz AIHYBRKQSIVGLN-LBPRGKRZSA-N -1 0 297.738 1.655 10 30 CDEERM C=C[C@@](C)(CCOC)C(=O)N[C@H]1CC=C(C(=O)[O-])C1 ZINC000910197817 628891075 /nfs/dbraw/zinc/89/10/75/628891075.db2.gz IODJOLTZPAQPOG-FZMZJTMJSA-N -1 0 267.325 1.505 10 30 CDEERM C=C(Cl)C[C@H](NC(=O)[C@H]1CCC(=O)[C@H](C)C1)C(=O)[O-] ZINC000910268480 628940522 /nfs/dbraw/zinc/94/05/22/628940522.db2.gz YOSRCOWQTGIUTF-JEZHCXPESA-N -1 0 287.743 1.704 10 30 CDEERM C=C(Cl)C[C@@H](NC(=O)c1cc(C)co1)C(=O)[O-] ZINC000910271581 628944987 /nfs/dbraw/zinc/94/49/87/628944987.db2.gz PQSUMGOSCVMNAL-MRVPVSSYSA-N -1 0 257.673 1.914 10 30 CDEERM C=C(C)C[C@H](NC(=O)[C@H](C)[C@@H]1CCCO1)C(=O)[O-] ZINC000910292451 629000217 /nfs/dbraw/zinc/00/02/17/629000217.db2.gz GPIYNOLWOLANBA-VWYCJHECSA-N -1 0 255.314 1.337 10 30 CDEERM C=C(C)C[C@@H](NC(=O)[C@H]1CCCCS1)C(=O)[O-] ZINC000910293404 629001061 /nfs/dbraw/zinc/00/10/61/629001061.db2.gz YHHMPJWRMHNBLO-NXEZZACHSA-N -1 0 257.355 1.808 10 30 CDEERM C=C(C)C[C@H](NC(=O)C1(c2cc(C)no2)CC1)C(=O)[O-] ZINC000910295065 629004392 /nfs/dbraw/zinc/00/43/92/629004392.db2.gz UOSIHKZBWNZQLR-JTQLQIEISA-N -1 0 278.308 1.550 10 30 CDEERM C=C(C)[C@@H](CC(=O)NCc1ccc(C(=O)[O-])nc1)OCC ZINC000910980759 629134418 /nfs/dbraw/zinc/13/44/18/629134418.db2.gz YIJREEQAIPOXQM-CYBMUJFWSA-N -1 0 292.335 1.767 10 30 CDEERM C#CC1CCN(C(=O)c2cc(C(=O)[O-])ccn2)CC1 ZINC000911406475 629272644 /nfs/dbraw/zinc/27/26/44/629272644.db2.gz PWTQFIUJPGKWLA-UHFFFAOYSA-N -1 0 258.277 1.265 10 30 CDEERM C#CCN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CC1 ZINC000911408503 629276402 /nfs/dbraw/zinc/27/64/02/629276402.db2.gz VMDBHMYHLWVBER-UHFFFAOYSA-N -1 0 263.337 1.892 10 30 CDEERM C#C[C@H](NC(=O)c1cc(C(=O)[O-])oc1C)C1CCOCC1 ZINC000911792982 629517023 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/nfs/dbraw/zinc/48/25/03/789482503.db2.gz KUJLDBVWBHLFSX-UHFFFAOYSA-N -1 0 279.252 1.011 10 30 CDEERM CCC(C)(C)CS(=O)(=O)[N-]C(=O)c1cccc(C#N)n1 ZINC000870660427 789663101 /nfs/dbraw/zinc/66/31/01/789663101.db2.gz ATABAAFEUSXTPY-UHFFFAOYSA-N -1 0 295.364 1.449 10 30 CDEERM Cc1ccc(CCC(=O)N[C@H]2CCCN(O)C2=O)cc1 ZINC000816752372 789715350 /nfs/dbraw/zinc/71/53/50/789715350.db2.gz AOLSMXJRXGXZGH-ZDUSSCGKSA-N -1 0 276.336 1.424 10 30 CDEERM CNC(=O)C(C#N)=C([O-])c1cc(Cc2ccccc2)[nH]n1 ZINC000793123427 789732687 /nfs/dbraw/zinc/73/26/87/789732687.db2.gz HFDGTIDXNKZATG-GFCCVEGCSA-N -1 0 282.303 1.069 10 30 CDEERM CNC(=O)C(C#N)=C([O-])c1coc(Br)c1 ZINC000133514133 789738405 /nfs/dbraw/zinc/73/84/05/789738405.db2.gz QBVSVASYTNTKKW-LURJTMIESA-N -1 0 271.070 1.111 10 30 CDEERM C#CCCS(=O)(=O)[N-]C(=O)/C(C)=C\c1ccc(F)cc1 ZINC000788072001 789817824 /nfs/dbraw/zinc/81/78/24/789817824.db2.gz SSHGYWWINVUOFN-KHPPLWFESA-N -1 0 295.335 1.698 10 30 CDEERM N#Cc1ccc(S(=O)(=O)N[C@H]2CC=C(C(=O)[O-])C2)s1 ZINC000694938293 898801998 /nfs/dbraw/zinc/80/19/98/898801998.db2.gz RKUJAEYCHWRYCU-QMMMGPOBSA-N -1 0 298.345 1.071 10 30 CDEERM N#Cc1ccc([O-])c(NC(=O)/C=C\Cn2cncn2)c1 ZINC001137934209 936437836 /nfs/dbraw/zinc/43/78/36/936437836.db2.gz NDPURSIVZORFFO-UPHRSURJSA-N -1 0 269.264 1.050 10 30 CDEERM Cc1c[nH]c(NC(=O)c2[n-]c(=O)c(C#N)cc2C)n1 ZINC001137348073 936494998 /nfs/dbraw/zinc/49/49/98/936494998.db2.gz JSYZWSOWDOWAIT-UHFFFAOYSA-N -1 0 257.253 1.251 10 30 CDEERM C=CCCC(=O)N[C@H](CC)CNC(=O)c1ncccc1O ZINC001649515645 1169277297 /nfs/dbraw/zinc/27/72/97/1169277297.db2.gz BKLZFTJVFICXAQ-LLVKDONJSA-N -1 0 291.351 1.378 10 30 CDEERM C=CCCC(=O)N[C@@H](CC)CNC(=O)c1ncccc1O ZINC001649515646 1169278236 /nfs/dbraw/zinc/27/82/36/1169278236.db2.gz BKLZFTJVFICXAQ-NSHDSACASA-N -1 0 291.351 1.378 10 30 CDEERM C=CCS(=O)(=O)[N-]C(=O)[C@H](C)Cc1ccco1 ZINC000850913898 927485291 /nfs/dbraw/zinc/48/52/91/927485291.db2.gz WKHXVRQDFSBDPF-SECBINFHSA-N -1 0 257.311 1.090 10 30 CDEERM C=CCO[C@H]1CCN(C(=O)c2n[n-]c3ccccc3c2=O)C1 ZINC001116573780 937457825 /nfs/dbraw/zinc/45/78/25/937457825.db2.gz OCIDWBAVCXCZQG-NSHDSACASA-N -1 0 299.330 1.753 10 30 CDEERM C[C@H](C#N)CN(C)C(=O)c1nc[n-]c(=O)c1Br ZINC001411660054 931945705 /nfs/dbraw/zinc/94/57/05/931945705.db2.gz FGXKQISEVIKFNE-ZCFIWIBFSA-N -1 0 299.128 1.176 10 30 CDEERM COC[C@@H](NC(=O)c1[n-]c(=O)c(C#N)cc1C)C1CC1 ZINC001411937870 932161109 /nfs/dbraw/zinc/16/11/09/932161109.db2.gz NDLSPILBGLZHRE-LLVKDONJSA-N -1 0 275.308 1.122 10 30 CDEERM C=CC[C@@H](NC(=O)NC[C@]12C[C@H]1COC21CCC1)C(=O)[O-] ZINC001120003704 937773056 /nfs/dbraw/zinc/77/30/56/937773056.db2.gz KRATYIFWYWGNIS-MISXGVKJSA-N -1 0 294.351 1.274 10 30 CDEERM C=CCN(CC(=O)[O-])C(=O)NC[C@H]1CCC[C@H](C)O1 ZINC000688605147 934665286 /nfs/dbraw/zinc/66/52/86/934665286.db2.gz NCFRVRWBPKLCAD-WDEREUQCSA-N -1 0 270.329 1.226 10 30 CDEERM C#CCN(CC(=O)[O-])C(=O)N(C)Cc1ccccc1 ZINC000092483083 934893096 /nfs/dbraw/zinc/89/30/96/934893096.db2.gz GPPCLRQIIWBDTK-UHFFFAOYSA-N -1 0 260.293 1.258 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CCC[C@@H]2C[C@@H]21 ZINC001164257105 939442473 /nfs/dbraw/zinc/44/24/73/939442473.db2.gz VDLCSGFMGGTZDU-KOLCDFICSA-N -1 0 257.293 1.592 10 30 CDEERM C=C(C)CCC(=O)N[C@@H]1C[C@@H]2C[C@@H](C(=O)[O-])C[C@H]12 ZINC001263633308 943924157 /nfs/dbraw/zinc/92/41/57/943924157.db2.gz OAFSUWCSLVCWAA-WHOHXGKFSA-N -1 0 251.326 1.958 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)Nc1ncn(C(C)C)n1 ZINC001362904478 971713778 /nfs/dbraw/zinc/71/37/78/971713778.db2.gz PDFCASOJJJYZRL-UHFFFAOYSA-N -1 0 286.295 1.392 10 30 CDEERM N#C[C@H](CCc1ccccc1)C(=O)[N-]OC[C@H]1CCOC1 ZINC001296584665 954883683 /nfs/dbraw/zinc/88/36/83/954883683.db2.gz JCKBQGDYDUJZJM-GJZGRUSLSA-N -1 0 288.347 1.843 10 30 CDEERM C=CCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1 ZINC001328794813 955480604 /nfs/dbraw/zinc/48/06/04/955480604.db2.gz DHEVHIDVTZLUJC-UHFFFAOYSA-N -1 0 271.260 1.351 10 30 CDEERM C=CCOc1ccc(C[NH2+]C[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC001332485911 957584127 /nfs/dbraw/zinc/58/41/27/957584127.db2.gz LKYOMMYPIHWWJG-LBPRGKRZSA-N -1 0 293.319 1.517 10 30 CDEERM C=CCO[C@@H]1CCN(C(=O)Cc2cccc(C(=O)[O-])c2)C1 ZINC001320771916 959379556 /nfs/dbraw/zinc/37/95/56/959379556.db2.gz ABRGGVUIFBUZIV-CQSZACIVSA-N -1 0 289.331 1.731 10 30 CDEERM N#Cc1nc(NC(=O)C2CC3(CSC3)C2)[n-]c1C#N ZINC001434125733 961013028 /nfs/dbraw/zinc/01/30/28/961013028.db2.gz ITGCKBSDZONZNU-UHFFFAOYSA-N -1 0 273.321 1.235 10 30 CDEERM C=CCONC(=O)N1Cc2ccccc2[C@H](C(=O)[O-])C1 ZINC001340485972 962962701 /nfs/dbraw/zinc/96/27/01/962962701.db2.gz PSMCVYRARTYNLV-GFCCVEGCSA-N -1 0 276.292 1.498 10 30 CDEERM C=CCO[N-]C(=O)COc1ccc(C=O)cc1[N+](=O)[O-] ZINC001556633347 965070564 /nfs/dbraw/zinc/07/05/64/965070564.db2.gz AUXKWXKXYMMZSV-UHFFFAOYSA-N -1 0 280.236 1.020 10 30 CDEERM COCn1ccc(C(=O)Nc2cc(C#N)ccc2[O-])n1 ZINC001447064386 966689857 /nfs/dbraw/zinc/68/98/57/966689857.db2.gz PDYBNBHBUFQQLE-UHFFFAOYSA-N -1 0 272.264 1.317 10 30 CDEERM C#CCO[N-]C(=O)C(F)(F)c1ccccc1NC(C)=O ZINC001453281395 968276979 /nfs/dbraw/zinc/27/69/79/968276979.db2.gz QUGBEELWZJGURN-UHFFFAOYSA-N -1 0 282.246 1.418 10 30 CDEERM C#CCOc1ccc(CN=c2ncnc3[nH][nH]cc2-3)cc1 ZINC001458385087 969294539 /nfs/dbraw/zinc/29/45/39/969294539.db2.gz SNKQKUXYVVMHRV-UHFFFAOYSA-N -1 0 279.303 1.351 10 30 CDEERM C=CCCCN(CC)C(=O)C(=O)NC[C@@H](CC)C(=O)[O-] ZINC001356213357 969359235 /nfs/dbraw/zinc/35/92/35/969359235.db2.gz MKCSZRMXOYSURD-LLVKDONJSA-N -1 0 284.356 1.028 10 30 CDEERM C[C@@H]1CSCCN1Cc1cc(=O)n2[n-]cc(C#N)c2n1 ZINC001459647893 969442445 /nfs/dbraw/zinc/44/24/45/969442445.db2.gz XBCMVGKSLSMQBH-SECBINFHSA-N -1 0 289.364 1.244 10 30 CDEERM CSc1[n-]c(=O)c(C(=O)N[C@H](C#N)C2CC2)cc1C#N ZINC001536355046 969610214 /nfs/dbraw/zinc/61/02/14/969610214.db2.gz KPDFVKSZYYZVQG-SNVBAGLBSA-N -1 0 288.332 1.413 10 30 CDEERM CO[C@@H]1CCC[C@@H]1CNC(=O)c1[n-]c(=O)c(C#N)cc1C ZINC001466453233 969956186 /nfs/dbraw/zinc/95/61/86/969956186.db2.gz ILVFFBOSFXVTNK-ZYHUDNBSSA-N -1 0 289.335 1.512 10 30 CDEERM Cc1nccn1CC(=O)Nc1cc(C#N)ccc1[O-] ZINC001466536451 969972003 /nfs/dbraw/zinc/97/20/03/969972003.db2.gz CWLRGUZUEMHWFN-UHFFFAOYSA-N -1 0 256.265 1.408 10 30 CDEERM CCOC(=O)c1cnc(NC(=O)c2cscc2C#N)[n-]1 ZINC001361440483 970204658 /nfs/dbraw/zinc/20/46/58/970204658.db2.gz FARPCZBBTZJBOG-UHFFFAOYSA-N -1 0 290.304 1.772 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)NCCc1ccccn1 ZINC001361745713 970486211 /nfs/dbraw/zinc/48/62/11/970486211.db2.gz ZCNMGGSALGMEHW-UHFFFAOYSA-N -1 0 282.303 1.335 10 30 CDEERM C[C@@H](NC(=O)c1ccc(C#N)o1)c1nn(C)cc1[O-] ZINC001472237844 970607508 /nfs/dbraw/zinc/60/75/08/970607508.db2.gz XTXDXNILVFGSAL-SSDOTTSWSA-N -1 0 260.253 1.081 10 30 CDEERM Cc1ncc(CNC(=O)c2[n-]c(=O)c(C#N)cc2C)s1 ZINC001361854732 970608360 /nfs/dbraw/zinc/60/83/60/970608360.db2.gz VENMBIBKXNOINW-UHFFFAOYSA-N -1 0 288.332 1.662 10 30 CDEERM CO[C@H](CNC(=O)c1[n-]c(=O)c(C#N)cc1C)C(C)C ZINC001417652393 973242001 /nfs/dbraw/zinc/24/20/01/973242001.db2.gz SPZKYFGWKDULPE-LLVKDONJSA-N -1 0 277.324 1.368 10 30 CDEERM CCCc1cc(C(=O)N=c2[n-]n(C)c(C)c2C#N)no1 ZINC000592650029 342717470 /nfs/dbraw/zinc/71/74/70/342717470.db2.gz MHJKBNCJCBAVAC-UHFFFAOYSA-N -1 0 273.296 1.215 10 30 CDEERM Cn1cc(C#N)c(=NC(=O)[C@H]2C[C@H]2C2CCCC2)[n-]1 ZINC000593084238 342763550 /nfs/dbraw/zinc/76/35/50/342763550.db2.gz PULSGXUMYGLDED-RYUDHWBXSA-N -1 0 258.325 1.478 10 30 CDEERM C=CC[C@H](NC(=O)N1[C@H](C)CCC[C@H]1C)C(=O)[O-] ZINC000161623770 539058164 /nfs/dbraw/zinc/05/81/64/539058164.db2.gz ZTMNBLUZQWDYSG-MXWKQRLJSA-N -1 0 254.330 1.988 10 30 CDEERM Cc1nn(C(C)C)cc1C(=O)N=c1[n-]n(C)c(C)c1C#N ZINC000594054699 342872831 /nfs/dbraw/zinc/87/28/31/342872831.db2.gz VSIBTFTYCGGVGJ-UHFFFAOYSA-N -1 0 286.339 1.360 10 30 CDEERM C=CCSCCNC(=O)N[C@H](CC(=C)C)C(=O)[O-] ZINC000600943901 342257683 /nfs/dbraw/zinc/25/76/83/342257683.db2.gz MLJITULQOVMZAD-SNVBAGLBSA-N -1 0 272.370 1.624 10 30 CDEERM N#Cc1cccc2c1CN(C(=O)[C@@H](C(=O)[O-])C1CC1)C2 ZINC000594747411 342953445 /nfs/dbraw/zinc/95/34/45/342953445.db2.gz GQEJZUFKJCBYOF-ZDUSSCGKSA-N -1 0 270.288 1.511 10 30 CDEERM N#Cc1[n-]c(=NCCO[C@H]2CC2(F)F)sc1Cl ZINC000596447419 343323680 /nfs/dbraw/zinc/32/36/80/343323680.db2.gz LAPQIAQISVJOID-LURJTMIESA-N -1 0 279.699 1.926 10 30 CDEERM Cn1c(C2CC2)n[n-]c1=NC(=O)c1ccc(C#N)s1 ZINC000597898942 343664936 /nfs/dbraw/zinc/66/49/36/343664936.db2.gz SQDQSAICVQVFBA-UHFFFAOYSA-N -1 0 273.321 1.300 10 30 CDEERM N#Cc1ccc(C(=O)N[C@@H]2CO[C@H](C3CC3)C2)cc1O ZINC000600522803 349864348 /nfs/dbraw/zinc/86/43/48/349864348.db2.gz RUFOJAGFTZMZRR-JSGCOSHPSA-N -1 0 272.304 1.561 10 30 CDEERM C[C@@H](NC(=O)N1CC(C(=O)[O-])C1)c1cccc(C#N)c1 ZINC000598684086 343864841 /nfs/dbraw/zinc/86/48/41/343864841.db2.gz MQAZHWWXKCTYFV-SECBINFHSA-N -1 0 273.292 1.345 10 30 CDEERM Cn1cc(C#N)c(=NC(=O)[C@H]2CCCC3(CC3)C2)[n-]1 ZINC000598817112 343906597 /nfs/dbraw/zinc/90/65/97/343906597.db2.gz ISTQXUIUIMCMBQ-JTQLQIEISA-N -1 0 258.325 1.623 10 30 CDEERM C=C[C@@H]1OCC[C@H]1CNC(=O)[C@@H](C)S[C@H](C)C(=O)[O-] ZINC000601998606 344312326 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C#C[C@H](NC(=O)c1oc(C(=O)[O-])cc1C)C1CCOCC1 ZINC000911790542 629515492 /nfs/dbraw/zinc/51/54/92/629515492.db2.gz JTVUQJBCERBOJF-NSHDSACASA-N -1 0 291.303 1.444 10 30 CDEERM N#CC1(C(=O)NC[C@@H](C(=O)[O-])[C@@H]2CCOC2)CCCCC1 ZINC001649256701 1158594696 /nfs/dbraw/zinc/59/46/96/1158594696.db2.gz KAIWLKIFJODSME-VXGBXAGGSA-N -1 0 294.351 1.314 10 30 CDEERM CC(C)(C#N)CS(=O)(=O)[N-]C(=O)c1cc[nH]c1C1CC1 ZINC000805910168 1162623019 /nfs/dbraw/zinc/62/30/19/1162623019.db2.gz NDGPOOYBUXFTAD-UHFFFAOYSA-N -1 0 295.364 1.501 10 30 CDEERM CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC1 ZINC000808998220 1162940304 /nfs/dbraw/zinc/94/03/04/1162940304.db2.gz BCYGIKDWWGBHLX-UHFFFAOYSA-N -1 0 284.381 1.707 10 30 CDEERM C=CCC1(S(=O)(=O)[N-]C(=O)c2ccc(C#N)nc2)CC1 ZINC000810985343 1163363536 /nfs/dbraw/zinc/36/35/36/1163363536.db2.gz IOBCSIIUXYNWDG-UHFFFAOYSA-N -1 0 291.332 1.122 10 30 CDEERM C=C(Cl)C[C@@H](NC(=O)NCc1ccoc1C)C(=O)[O-] ZINC000864520686 1164553379 /nfs/dbraw/zinc/55/33/79/1164553379.db2.gz CBDYCMRWVBGYJG-SNVBAGLBSA-N -1 0 286.715 1.983 10 30 CDEERM C=C(C)C[C@H](NC(=O)NCC[C@H]1CCCS1)C(=O)[O-] ZINC000864544874 1164555724 /nfs/dbraw/zinc/55/57/24/1164555724.db2.gz ZTQJHEPYPUSNMP-MNOVXSKESA-N -1 0 286.397 1.991 10 30 CDEERM C#CCC[N-]S(=O)(=O)c1onc(C2CC2)c1Cl ZINC000866784809 1164821535 /nfs/dbraw/zinc/82/15/35/1164821535.db2.gz GXLTUIJLHOZLRW-UHFFFAOYSA-N -1 0 274.729 1.507 10 30 CDEERM C=CCCC(=O)N1C[C@H](C(=O)[O-])C[C@H](c2cnn(C)c2)C1 ZINC000868451030 1164947828 /nfs/dbraw/zinc/94/78/28/1164947828.db2.gz DVMCPQSAAAUBDW-NWDGAFQWSA-N -1 0 291.351 1.403 10 30 CDEERM C=CC1(S(=O)(=O)[N-]C(=O)c2cnn(CC(C)C)c2)CC1 ZINC000870835286 1165220865 /nfs/dbraw/zinc/22/08/65/1165220865.db2.gz JYUQTBLGEXSEOQ-UHFFFAOYSA-N -1 0 297.380 1.317 10 30 CDEERM C=CCC(F)(F)C(=O)[N-]S(=O)(=O)C1(C=C)CC1 ZINC000870838338 1165220874 /nfs/dbraw/zinc/22/08/74/1165220874.db2.gz VBCZINXLFCLCEG-UHFFFAOYSA-N -1 0 265.281 1.362 10 30 CDEERM C#Cc1cccc(N(C)C(=O)c2c[n-]n3c2nccc3=O)c1 ZINC001615691480 1165558266 /nfs/dbraw/zinc/55/82/66/1165558266.db2.gz AFXZLAASJQZLMI-UHFFFAOYSA-N -1 0 292.298 1.281 10 30 CDEERM C=CC[C@H](NC(=O)c1[nH]nc(C)c1[O-])c1ccncc1 ZINC001617743620 1165606051 /nfs/dbraw/zinc/60/60/51/1165606051.db2.gz JBJDMWOFUMQTDW-NSHDSACASA-N -1 0 272.308 1.866 10 30 CDEERM N#Cc1ccc([O-])c(NC(=O)c2ccnc(CO)c2)c1 ZINC001624287733 1165831684 /nfs/dbraw/zinc/83/16/84/1165831684.db2.gz MSZZSEHHXKYZIH-UHFFFAOYSA-N -1 0 269.260 1.403 10 30 CDEERM CCCN(C(=O)c1[n-]c(=O)c(C#N)cc1C)C1CC1 ZINC001631545107 1166287524 /nfs/dbraw/zinc/28/75/24/1166287524.db2.gz FFHJYWMXTVLISH-UHFFFAOYSA-N -1 0 259.309 1.982 10 30 CDEERM Cc1cc(C#N)c(=O)[n-]c1C(=O)N1CC[C@H]1C(C)C ZINC001631600490 1166290413 /nfs/dbraw/zinc/29/04/13/1166290413.db2.gz IHOBDBZRDVOCJK-NSHDSACASA-N -1 0 259.309 1.838 10 30 CDEERM C[C@@H](C#N)NC(=O)c1c[n-]c2cc(F)c(F)cc2c1=O ZINC001634093896 1166470497 /nfs/dbraw/zinc/47/04/97/1166470497.db2.gz TZFQQPNBEPOHLC-LURJTMIESA-N -1 0 277.230 1.448 10 30 CDEERM C#CC1(NC(=O)c2ccc([N+](=O)[O-])cc2[O-])CCCC1 ZINC001644434997 1167316571 /nfs/dbraw/zinc/31/65/71/1167316571.db2.gz NCOGWKKAMMKGCD-UHFFFAOYSA-N -1 0 274.276 1.976 10 30 CDEERM C#CCO[C@H](C)C(=O)Nc1cccc(-c2nc(=O)o[n-]2)c1 ZINC001520249596 1167842383 /nfs/dbraw/zinc/84/23/83/1167842383.db2.gz OQJMAUSYMWKYAM-SECBINFHSA-N -1 0 287.275 1.007 10 30 CDEERM N#CC(=C([O-])c1cnn2c1CCC2)c1ncc(F)cc1F ZINC001649272140 1169163086 /nfs/dbraw/zinc/16/30/86/1169163086.db2.gz SDBHDIYNQDUFOP-SECBINFHSA-N -1 0 288.257 1.993 10 30 CDEERM N#C[C@@H]1COCCN1C(=O)c1ccc(Cl)c([O-])c1 ZINC001586000279 1172927850 /nfs/dbraw/zinc/92/78/50/1172927850.db2.gz YHNNSKNXTMJTJQ-SECBINFHSA-N -1 0 266.684 1.410 10 30 CDEERM C=C(C)CCC(=O)N[C@H](C)CNC(=O)c1[nH]nc(C)c1[O-] ZINC001737556149 1184157455 /nfs/dbraw/zinc/15/74/55/1184157455.db2.gz LAMZQAANPXZXPP-SECBINFHSA-N -1 0 294.355 1.015 10 30 CDEERM CC(C)[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)c1ccccc1C#N ZINC001771658318 1186754872 /nfs/dbraw/zinc/75/48/72/1186754872.db2.gz 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