smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CC(N(CC)C(=O)c2c(C)nc(C(C)C)[n-]c2=O)C1 ZINC000951113462 720921785 /nfs/dbraw/zinc/92/17/85/720921785.db2.gz BADUDOXZAZYGGH-UHFFFAOYSA-N -1 1 318.421 1.946 20 30 DDEDMM Cc1cc(C#N)nc(N[C@H]2C[C@H](NC(=O)c3ncccc3[O-])C2)n1 ZINC001059196982 740363874 /nfs/dbraw/zinc/36/38/74/740363874.db2.gz RDQNRISJACDXSH-XYPYZODXSA-N -1 1 324.344 1.130 20 30 DDEDMM N=C(c1ccccc1N)N([O-])C(=O)COCC(F)(F)C(F)F ZINC001180645679 742871423 /nfs/dbraw/zinc/87/14/23/742871423.db2.gz RKXAFFUJDZDMCA-UHFFFAOYSA-N -1 1 323.246 1.729 20 30 DDEDMM N#Cc1ccc(NC(=O)Cn2nc(Cl)ccc2=O)c([O-])c1 ZINC001181893140 743381045 /nfs/dbraw/zinc/38/10/45/743381045.db2.gz YMBRWVWRTKEXMA-UHFFFAOYSA-N -1 1 304.693 1.113 20 30 DDEDMM CCOC(=O)c1nc(NC(=O)C#Cc2ccc(OC)cc2)c[n-]1 ZINC001182046842 743450636 /nfs/dbraw/zinc/45/06/36/743450636.db2.gz VOYPNYQJVWIYBA-UHFFFAOYSA-N -1 1 313.313 1.585 20 30 DDEDMM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(C#N)ccn1 ZINC001185869150 744303298 /nfs/dbraw/zinc/30/32/98/744303298.db2.gz PBPXSLYVOOVAFB-UHFFFAOYSA-N -1 1 317.326 1.761 20 30 DDEDMM COC(=O)c1scc(C#N)c1[N-]C(=O)c1ccc(CO)o1 ZINC001189146209 744833672 /nfs/dbraw/zinc/83/36/72/744833672.db2.gz MAWNRNRKDVELDL-UHFFFAOYSA-N -1 1 306.299 1.744 20 30 DDEDMM Cc1[n-][nH]c2ncnc(=NC(=O)c3c(F)cc(C#N)cc3F)c1-2 ZINC001191904625 745644827 /nfs/dbraw/zinc/64/48/27/745644827.db2.gz MMGNPQWNWCNHHB-UHFFFAOYSA-N -1 1 314.255 1.437 20 30 DDEDMM COC(=O)C1(C#N)CCN(C(=O)c2c(F)ccc([O-])c2F)CC1 ZINC001192540418 745826856 /nfs/dbraw/zinc/82/68/56/745826856.db2.gz MHJXRHKTXQMJPL-UHFFFAOYSA-N -1 1 324.283 1.589 20 30 DDEDMM N#CCS(=O)(=O)[N-]c1cc(C(N)=O)ccc1N1CCCCC1 ZINC001192972010 745952056 /nfs/dbraw/zinc/95/20/56/745952056.db2.gz DRVIMLGSSAMCHR-UHFFFAOYSA-N -1 1 322.390 1.041 20 30 DDEDMM CC(=O)N1CC2(CC2)c2ccc([N-]S(=O)(=O)[C@H](C)C#N)cc21 ZINC001193147200 745996689 /nfs/dbraw/zinc/99/66/89/745996689.db2.gz YNSMWZXKYRJECG-SNVBAGLBSA-N -1 1 319.386 1.738 20 30 DDEDMM N#CCCN1CCN(C(=O)c2ccc(O)c([O-])c2Cl)CC1 ZINC001193226421 746037836 /nfs/dbraw/zinc/03/78/36/746037836.db2.gz ZXMNBTUUXUAXQG-UHFFFAOYSA-N -1 1 309.753 1.423 20 30 DDEDMM CSc1[nH]nc(NC(=O)c2ccc(O)c(C#N)c2)c1C(N)=O ZINC001193497807 746119699 /nfs/dbraw/zinc/11/96/99/746119699.db2.gz AWBLFZBBVVORDK-UHFFFAOYSA-N -1 1 317.330 1.060 20 30 DDEDMM C#Cc1cc([N-]S(=O)(=O)c2ccc(OC)cc2C)ccn1 ZINC001198904997 747656756 /nfs/dbraw/zinc/65/67/56/747656756.db2.gz HDHJZQNZPKXPEQ-UHFFFAOYSA-N -1 1 302.355 1.603 20 30 DDEDMM C=CCCC(=O)N1CC(N(CC)C(=O)c2ncccc2[O-])C1 ZINC001079653050 755503778 /nfs/dbraw/zinc/50/37/78/755503778.db2.gz QYAOSYPHRHWWOG-UHFFFAOYSA-N -1 1 303.362 1.426 20 30 DDEDMM C#CCCN1CC[C@@H]1CN(C)C(=O)c1ccc2oc(=O)nc-2[n-]1 ZINC001085924563 760550140 /nfs/dbraw/zinc/55/01/40/760550140.db2.gz ZKVLELXRNJEWNS-LLVKDONJSA-N -1 1 314.345 1.098 20 30 DDEDMM C=C[C@](C)(CC)C(=O)N1CCC[C@H](NCc2n[nH]c(=O)[n-]2)C1 ZINC001000091085 761500857 /nfs/dbraw/zinc/50/08/57/761500857.db2.gz CUDFEYSETGNZKG-XHDPSFHLSA-N -1 1 307.398 1.193 20 30 DDEDMM C[C@H](NC(=O)c1ncccc1[O-])[C@H](C)Nc1ncccc1C#N ZINC001112983200 765099753 /nfs/dbraw/zinc/09/97/53/765099753.db2.gz HBJBGQGLMPGWRQ-QWRGUYRKSA-N -1 1 311.345 1.673 20 30 DDEDMM N#Cc1ccc(Cl)c(Nc2[nH]c(=O)nc3[n-]c(=O)[nH]c32)n1 ZINC001170224193 766196813 /nfs/dbraw/zinc/19/68/13/766196813.db2.gz UKCZMFMHVRVKLI-UHFFFAOYSA-N -1 1 303.669 1.379 20 30 DDEDMM C[C@@H]1C[C@H](Nc2ncccc2C#N)CN1C(=O)c1ncccc1[O-] ZINC001069066473 767816383 /nfs/dbraw/zinc/81/63/83/767816383.db2.gz XDDSWKQQUNILKR-YPMHNXCESA-N -1 1 323.356 1.769 20 30 DDEDMM N#Cc1cnccc1N[C@@H](CNC(=O)c1ncccc1[O-])C1CC1 ZINC001096652276 771374051 /nfs/dbraw/zinc/37/40/51/771374051.db2.gz WTNYTZBIOODQPW-AWEZNQCLSA-N -1 1 323.356 1.096 20 30 DDEDMM C[C@H]1CC2(CN1C(=O)c1ncccc1[O-])CCN(CC#N)CC2 ZINC001086918068 773717477 /nfs/dbraw/zinc/71/74/77/773717477.db2.gz FDQBZHNONSBUCS-ZDUSSCGKSA-N -1 1 314.389 1.627 20 30 DDEDMM CCN(CCNC(=O)c1ncccc1[O-])c1ccc(C#N)cn1 ZINC001100515172 776261232 /nfs/dbraw/zinc/26/12/32/776261232.db2.gz FECWNXTYSYBXGX-UHFFFAOYSA-N -1 1 311.345 1.310 20 30 DDEDMM N#Cc1ccc(N(CCNC(=O)c2ncccc2[O-])C2CC2)cn1 ZINC001101323498 777069779 /nfs/dbraw/zinc/06/97/79/777069779.db2.gz LLSNAVFKAABBCS-UHFFFAOYSA-N -1 1 323.356 1.453 20 30 DDEDMM C=C[C@@](C)(CC)C(=O)NC[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001102326375 778061804 /nfs/dbraw/zinc/06/18/04/778061804.db2.gz PJGLENGJYIKXNK-HSMVNMDESA-N -1 1 321.425 1.297 20 30 DDEDMM Cc1nc(C(C)C)[n-]c(=O)c1C(=O)N[C@H](C)CCNCC#N ZINC001268389565 840101807 /nfs/dbraw/zinc/10/18/07/840101807.db2.gz NULMRLBJKVQWEM-SNVBAGLBSA-N -1 1 305.382 1.236 20 30 DDEDMM C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cc([O-])cc(F)c1 ZINC001271562553 843699553 /nfs/dbraw/zinc/69/95/53/843699553.db2.gz OXYMHMUGDCGKCA-HUUCEWRRSA-N -1 1 318.348 1.923 20 30 DDEDMM C#CC1CCN(C(=O)c2cc3cc(O)c([O-])cc3oc2=O)CC1 ZINC001155225662 861861978 /nfs/dbraw/zinc/86/19/78/861861978.db2.gz MTNCINJDGNZTBX-UHFFFAOYSA-N -1 1 313.309 1.690 20 30 DDEDMM C#CCN1CC[C@@]2(CCCN2Cc2ccc(C(=O)[O-])s2)C1=O ZINC001273719617 851270692 /nfs/dbraw/zinc/27/06/92/851270692.db2.gz WZDLQOCPQPVSBA-INIZCTEOSA-N -1 1 318.398 1.646 20 30 DDEDMM C=C[C@@H](O)CNc1cc(C(=O)OC)cc(Br)c1[O-] ZINC001253589269 856131634 /nfs/dbraw/zinc/13/16/34/856131634.db2.gz FIJGBFWGNFYIMQ-MRVPVSSYSA-N -1 1 316.151 1.900 20 30 DDEDMM COc1cccnc1C[N-]S(=O)(=O)c1ccsc1C#N ZINC001413371436 856725679 /nfs/dbraw/zinc/72/56/79/856725679.db2.gz AOBLYODKGHXWPV-UHFFFAOYSA-N -1 1 309.372 1.502 20 30 DDEDMM Cc1ncoc1C[N-]S(=O)(=O)c1ccc(Cl)cc1C#N ZINC001413467617 856853411 /nfs/dbraw/zinc/85/34/11/856853411.db2.gz JFMJVZRMKDMUHP-UHFFFAOYSA-N -1 1 311.750 1.987 20 30 DDEDMM N=C(c1nonc1N)N([O-])C(=O)c1cc2ccc(Cl)nc2[nH]1 ZINC001151744021 862948897 /nfs/dbraw/zinc/94/88/97/862948897.db2.gz IQLPBDZFZMMEIB-UHFFFAOYSA-N -1 1 321.684 1.038 20 30 DDEDMM C=C(C)Cn1c(-c2c[n-][nH]c2=O)nnc1N1CCS[C@H](C)C1 ZINC001122582139 858898670 /nfs/dbraw/zinc/89/86/70/858898670.db2.gz UVANSFZCNDLENS-SNVBAGLBSA-N -1 1 320.422 1.892 20 30 DDEDMM N#C[C@H]1CN(Cc2cn(CC(=O)[O-])c3ccccc23)CCC1=O ZINC001138194656 860040798 /nfs/dbraw/zinc/04/07/98/860040798.db2.gz WWJDDOOIGYCTMJ-LBPRGKRZSA-N -1 1 311.341 1.640 20 30 DDEDMM C=CCNC(=O)C[N-]C(=O)C(F)(F)c1cc(F)cc(F)c1 ZINC001152532009 863417598 /nfs/dbraw/zinc/41/75/98/863417598.db2.gz JGKUNDNUIMAFQF-UHFFFAOYSA-N -1 1 304.243 1.475 20 30 DDEDMM C=CCNc1ncc(C(=O)NC(CC)(CC)c2nn[n-]n2)s1 ZINC001156926557 863452987 /nfs/dbraw/zinc/45/29/87/863452987.db2.gz RMWDONCXMBHGGB-UHFFFAOYSA-N -1 1 321.410 1.699 20 30 DDEDMM COc1ccc2c(c1)[n-]c(C(=O)Nc1nc[nH]c1C#N)cc2=O ZINC001154113357 864418576 /nfs/dbraw/zinc/41/85/76/864418576.db2.gz RUEOGIVSVQDOCL-UHFFFAOYSA-N -1 1 309.285 1.384 20 30 DDEDMM N#Cc1cc(Nc2[nH]c(=O)nc3[n-]c(=O)[nH]c32)nc2ccccc12 ZINC001159190119 865156266 /nfs/dbraw/zinc/15/62/66/865156266.db2.gz SQOIMZNZBVPIJQ-UHFFFAOYSA-N -1 1 319.284 1.879 20 30 DDEDMM C#CCOCC[N-]S(=O)(=O)c1cnc(Cl)cc1Cl ZINC001320045271 866444039 /nfs/dbraw/zinc/44/40/39/866444039.db2.gz BIOXEIJRSVFGLS-UHFFFAOYSA-N -1 1 309.174 1.317 20 30 DDEDMM C=C1CC(C)(C(=O)NC[C@@](C)(NC(=O)c2cnn[nH]2)C2CC2)C1 ZINC001297569942 870105958 /nfs/dbraw/zinc/10/59/58/870105958.db2.gz WZNWDZLTKZMBCW-MRXNPFEDSA-N -1 1 317.393 1.176 20 30 DDEDMM C=CCO[C@H]1CCN(c2nnc(-c3c[n-][nH]c3=O)n2CC)C1 ZINC001339442327 870499322 /nfs/dbraw/zinc/49/93/22/870499322.db2.gz WRALSKVWYIWQRX-JTQLQIEISA-N -1 1 304.354 1.175 20 30 DDEDMM C=CCn1c(Cc2nnn[n-]2)nnc1N1CCCC(C)(C)CC1 ZINC001339570563 870559926 /nfs/dbraw/zinc/55/99/26/870559926.db2.gz LMOHLLXSFOPWEE-UHFFFAOYSA-N -1 1 316.413 1.585 20 30 DDEDMM C=CCn1c(Cc2nn[n-]n2)nnc1N1CCCC(C)(C)CC1 ZINC001339570563 870559934 /nfs/dbraw/zinc/55/99/34/870559934.db2.gz LMOHLLXSFOPWEE-UHFFFAOYSA-N -1 1 316.413 1.585 20 30 DDEDMM C=CCn1c(-c2noc(=O)[n-]2)nnc1N1CCC[C@@](C)(CC)C1 ZINC001340154170 870923420 /nfs/dbraw/zinc/92/34/20/870923420.db2.gz IRQUKBZPNMPKIQ-OAHLLOKOSA-N -1 1 318.381 1.824 20 30 DDEDMM C=CCn1c(-c2c[n-][nH]c2=O)nnc1N1C[C@H]2COC[C@]2(C)C1 ZINC001342177446 872051391 /nfs/dbraw/zinc/05/13/91/872051391.db2.gz OECZMIXHTAFOPW-BONVTDFDSA-N -1 1 316.365 1.033 20 30 DDEDMM C=C(C)Cn1c(-c2noc(=O)[n-]2)nnc1N1CC[C@H](C2CC2)C1 ZINC001343045751 872481539 /nfs/dbraw/zinc/48/15/39/872481539.db2.gz YPDNNLWFHXRRRK-NSHDSACASA-N -1 1 316.365 1.434 20 30 DDEDMM COc1cc(C#N)ccc1[N-]S(=O)(=O)c1ccc(N)c(N)c1 ZINC001209433321 874891423 /nfs/dbraw/zinc/89/14/23/874891423.db2.gz KNNBZKXBLSFKCV-UHFFFAOYSA-N -1 1 318.358 1.532 20 30 DDEDMM C=CCn1c(-c2c[n-][nH]c2=O)nnc1N1CCC(C)(F)CC1 ZINC001351818042 876447659 /nfs/dbraw/zinc/44/76/59/876447659.db2.gz BGZJFQGSQQHNJG-UHFFFAOYSA-N -1 1 306.345 1.888 20 30 DDEDMM CC#CCCCC(=O)N[C@H]1CCN(C(=O)c2ncccc2[O-])C1 ZINC001353398560 877302395 /nfs/dbraw/zinc/30/23/95/877302395.db2.gz ZNXSXWUSYHWXCO-ZDUSSCGKSA-N -1 1 315.373 1.312 20 30 DDEDMM CSc1ncc(C(=O)NCc2ccc(C#N)cn2)c(=O)[n-]1 ZINC001363383124 886187347 /nfs/dbraw/zinc/18/73/47/886187347.db2.gz YHFOXBYIERRRGT-UHFFFAOYSA-N -1 1 301.331 1.101 20 30 DDEDMM N#Cc1ccc(C(=O)N2CC(F)(F)OC(F)(F)C2)cc1[O-] ZINC001363625882 886802564 /nfs/dbraw/zinc/80/25/64/886802564.db2.gz ZDYDDFSKEHRTFV-UHFFFAOYSA-N -1 1 304.199 1.922 20 30 DDEDMM CCOC(=O)c1nc([C@H](C)NCc2cccc(F)c2C#N)n[n-]1 ZINC001363919415 887543420 /nfs/dbraw/zinc/54/34/20/887543420.db2.gz NNPYUQHLQZTUHZ-VIFPVBQESA-N -1 1 317.324 1.843 20 30 DDEDMM CCOC(=O)c1n[n-]c([C@H](C)NCc2cccc(F)c2C#N)n1 ZINC001363919415 887543431 /nfs/dbraw/zinc/54/34/31/887543431.db2.gz NNPYUQHLQZTUHZ-VIFPVBQESA-N -1 1 317.324 1.843 20 30 DDEDMM C#C[C@H](Oc1nc2c(cccc2C(=O)OC)[n-]1)C(=O)OCC ZINC001234044399 887586239 /nfs/dbraw/zinc/58/62/39/887586239.db2.gz JRJBLLOGRNPDFL-NSHDSACASA-N -1 1 302.286 1.293 20 30 DDEDMM Cc1cc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)cnc1C#N ZINC001260222314 899096332 /nfs/dbraw/zinc/09/63/32/899096332.db2.gz VQSWIZRBPPNAGW-UHFFFAOYSA-N -1 1 317.326 1.761 20 30 DDEDMM CCCNC(=O)CN(CCC)C(=O)c1cc([O-])cc(C#N)c1 ZINC000614296979 361794024 /nfs/dbraw/zinc/79/40/24/361794024.db2.gz DTEGWBMDLLZASV-UHFFFAOYSA-N -1 1 303.362 1.642 20 30 DDEDMM CN1CCC2(CCN(C(=O)c3ccc(C#N)c([O-])c3)CC2)C1=O ZINC000446517403 530051215 /nfs/dbraw/zinc/05/12/15/530051215.db2.gz GVTCRWKALPQPJM-UHFFFAOYSA-N -1 1 313.357 1.348 20 30 DDEDMM N#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(O)c2)cn1 ZINC000318359185 282405325 /nfs/dbraw/zinc/40/53/25/282405325.db2.gz YQWPWKRDAXJECQ-UHFFFAOYSA-N -1 1 319.298 1.158 20 30 DDEDMM CNC(=O)CC[C@@H]1CCCCN1C(=O)c1cc([O-])cc(C#N)c1 ZINC000588057704 354898674 /nfs/dbraw/zinc/89/86/74/354898674.db2.gz QOIYSEZZUGZNMX-AWEZNQCLSA-N -1 1 315.373 1.785 20 30 DDEDMM C[C@H](c1ccccc1)[C@H](CO)[N-]S(=O)(=O)c1ccc(C#N)o1 ZINC000588116100 354902546 /nfs/dbraw/zinc/90/25/46/354902546.db2.gz VPWLQGRSGLRUHW-RISCZKNCSA-N -1 1 320.370 1.594 20 30 DDEDMM N#Cc1cc([O-])cc(C(=O)N[C@@H](CC(N)=O)c2ccccc2)c1 ZINC000590513946 355106993 /nfs/dbraw/zinc/10/69/93/355106993.db2.gz 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ZINC000593894334 356045871 /nfs/dbraw/zinc/04/58/71/356045871.db2.gz LKXMNXSDKYDMSL-MNOVXSKESA-N -1 1 321.381 1.735 20 30 DDEDMM CCOC(=O)c1n[n-]c([C@H](CC(C)C)NC(=O)[C@@H](C#N)CC)n1 ZINC000593894334 356045874 /nfs/dbraw/zinc/04/58/74/356045874.db2.gz LKXMNXSDKYDMSL-MNOVXSKESA-N -1 1 321.381 1.735 20 30 DDEDMM C[C@@H]1CO[C@@H](C)CN1CCNC(=O)c1cc([O-])cc(C#N)c1 ZINC000597992828 357409777 /nfs/dbraw/zinc/40/97/77/357409777.db2.gz DDHBVZMYCXPIPF-NEPJUHHUSA-N -1 1 303.362 1.103 20 30 DDEDMM CC(C)NC(=O)[C@@H]1CCCN(C(=O)c2ccc(C#N)c([O-])c2)C1 ZINC000598438875 357579370 /nfs/dbraw/zinc/57/93/70/357579370.db2.gz QICAMZJZXAMPRR-CQSZACIVSA-N -1 1 315.373 1.641 20 30 DDEDMM C=CCCSCCNS(=O)(=O)c1cc(OC)ccc1[O-] ZINC000601464130 358564924 /nfs/dbraw/zinc/56/49/24/358564924.db2.gz NKCOPILCBORGIN-UHFFFAOYSA-N -1 1 317.432 1.988 20 30 DDEDMM C=C(C)C[C@H]([N-]S(=O)(=O)Cc1ccccc1F)C(=O)OC ZINC000601502137 358578913 /nfs/dbraw/zinc/57/89/13/358578913.db2.gz LIPHKRJUECQYDJ-ZDUSSCGKSA-N -1 1 315.366 1.753 20 30 DDEDMM C[C@@H](C#N)CNC(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1 ZINC000609525715 360319304 /nfs/dbraw/zinc/31/93/04/360319304.db2.gz UVLZGXDFHKKGSO-VIFPVBQESA-N -1 1 313.379 1.246 20 30 DDEDMM Cc1cc(C#N)ccc1C(=O)N[C@@H](c1nn[n-]n1)c1ccccc1 ZINC000610986953 360591129 /nfs/dbraw/zinc/59/11/29/360591129.db2.gz YEULKMAFWQLMJN-OAHLLOKOSA-N -1 1 318.340 1.899 20 30 DDEDMM CC[C@H](CC#N)[N-]S(=O)(=O)c1c(F)cc(OC)cc1F ZINC000613013179 361240630 /nfs/dbraw/zinc/24/06/30/361240630.db2.gz MWZDMKZETAQNCY-MRVPVSSYSA-N -1 1 304.318 1.944 20 30 DDEDMM N#Cc1cccnc1N1CCN(C(=O)c2cncc([O-])c2)CC1 ZINC000109936945 194299494 /nfs/dbraw/zinc/29/94/94/194299494.db2.gz GVHDITNNJZAMQT-UHFFFAOYSA-N -1 1 309.329 1.016 20 30 DDEDMM C[C@H](CN(C)C(=O)[C@H](C)Oc1ccccc1C#N)c1nn[n-]n1 ZINC000124387642 407356897 /nfs/dbraw/zinc/35/68/97/407356897.db2.gz TXMGGMFVHWRMKF-MNOVXSKESA-N -1 1 314.349 1.101 20 30 DDEDMM COC(=O)c1ccc(CNC(=O)c2ccc(C#N)c([O-])c2)cc1 ZINC000188213175 407927885 /nfs/dbraw/zinc/92/78/85/407927885.db2.gz IIKYBCGVUYBLNR-UHFFFAOYSA-N -1 1 310.309 1.980 20 30 DDEDMM N#Cc1ccc(C(=O)N(CCC(N)=O)Cc2ccccc2)cc1[O-] ZINC000188254908 407929967 /nfs/dbraw/zinc/92/99/67/407929967.db2.gz KDKVTPVTGFDQOO-UHFFFAOYSA-N -1 1 323.352 1.782 20 30 DDEDMM C=CCN(C)S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000119093920 407992021 /nfs/dbraw/zinc/99/20/21/407992021.db2.gz BSTWAGITWLMNMI-UHFFFAOYSA-N -1 1 322.383 1.004 20 30 DDEDMM CO/N=C/c1ccc(C(=O)N(C)C[C@H](C)c2nn[n-]n2)cc1 ZINC000274827111 408547549 /nfs/dbraw/zinc/54/75/49/408547549.db2.gz YLHRZQRKGJHLBT-CYANDVJASA-N -1 1 302.338 1.056 20 30 DDEDMM C=CC[C@@H](C)[N-]S(=O)(=O)c1nc(C)n(C)c1Br ZINC000286714969 408998782 /nfs/dbraw/zinc/99/87/82/408998782.db2.gz BIMWOMZDLGTFTC-SSDOTTSWSA-N -1 1 322.228 1.734 20 30 DDEDMM N#Cc1ccc(S(=O)(=O)[N-][C@@H]2[C@@H]3CCO[C@H]3C23CCC3)o1 ZINC000287941998 409118465 /nfs/dbraw/zinc/11/84/65/409118465.db2.gz VXDADYVGZRAJPD-CYZMBNFOSA-N -1 1 308.359 1.387 20 30 DDEDMM N#Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2cccnc2)cc1[O-] ZINC000346194712 409853685 /nfs/dbraw/zinc/85/36/85/409853685.db2.gz QGTTZYIAIIREEA-ZBFHGGJFSA-N -1 1 309.325 1.919 20 30 DDEDMM CC(C)(C#N)CCCCN1CCN(c2nc(N)ns2)CC1 ZINC000336845374 410640916 /nfs/dbraw/zinc/64/09/16/410640916.db2.gz MYZMIMYORFHNOO-UHFFFAOYSA-N -1 1 308.455 1.962 20 30 DDEDMM C=CC[C@@H](CC)[N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-] ZINC000353158967 410818333 /nfs/dbraw/zinc/81/83/33/410818333.db2.gz CKFVNFNUFPONCX-SECBINFHSA-N -1 1 302.356 1.444 20 30 DDEDMM C=CCCC1(C(=O)N2CCN(c3nc(=N)[n-]s3)CC2)CC1 ZINC000356383721 410999803 /nfs/dbraw/zinc/99/98/03/410999803.db2.gz FUAWKYVVPNXENZ-UHFFFAOYSA-N -1 1 307.423 1.515 20 30 DDEDMM N#Cc1ccc(C(=O)N2CC[C@@H](C(=O)N3CCCC3)C2)cc1[O-] ZINC000360345854 411130184 /nfs/dbraw/zinc/13/01/84/411130184.db2.gz WHCZKKXMDKVHAA-CQSZACIVSA-N -1 1 313.357 1.348 20 30 DDEDMM CCC[C@H]([N-]S(=O)(=O)CC1(C#N)CCCCC1)C(=O)OC ZINC000356623359 411110038 /nfs/dbraw/zinc/11/00/38/411110038.db2.gz OEGOUNPFEKYFFF-LBPRGKRZSA-N -1 1 316.423 1.722 20 30 DDEDMM N#Cc1ccc(F)c(CNC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)c1 ZINC000193639452 222159962 /nfs/dbraw/zinc/15/99/62/222159962.db2.gz QKAAJDMNANYSOQ-UHFFFAOYSA-N -1 1 316.248 1.636 20 30 DDEDMM N#Cc1ccc(S(=O)(=O)[N-][C@@H]2C[C@@H](CO)c3ccccc32)o1 ZINC000376353096 418696366 /nfs/dbraw/zinc/69/63/66/418696366.db2.gz XOVIEPXSTKWPOL-IINYFYTJSA-N -1 1 318.354 1.650 20 30 DDEDMM C[C@@H]([N-]S(=O)(=O)[C@@H](C)C#N)c1nc(-c2cccc(F)c2)no1 ZINC000416412333 420363048 /nfs/dbraw/zinc/36/30/48/420363048.db2.gz MMOOLRWQHNJZHX-DTWKUNHWSA-N -1 1 324.337 1.768 20 30 DDEDMM C=CC[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1c(C)onc1N ZINC000416636203 420431378 /nfs/dbraw/zinc/43/13/78/420431378.db2.gz RIBAGELIIXQEQZ-CYBMUJFWSA-N -1 1 321.402 2.031 20 30 DDEDMM N#Cc1ccc(C(=O)N[C@H]2CCCCC[C@@H]2C(N)=O)cc1[O-] ZINC000442649461 420693615 /nfs/dbraw/zinc/69/36/15/420693615.db2.gz LYXDBOVKXXELIH-STQMWFEESA-N -1 1 301.346 1.428 20 30 DDEDMM C=CCCS(=O)(=O)[N-][C@]1(C(=O)OC)C[C@@H](OCC)C1(C)C ZINC000444281636 420757882 /nfs/dbraw/zinc/75/78/82/420757882.db2.gz WFJKWIIWSLKXRJ-RISCZKNCSA-N -1 1 319.423 1.229 20 30 DDEDMM Cn1cc(S(=O)(=O)[N-]CC2(C#N)CC2)c(C(F)(F)F)n1 ZINC000555343483 421675970 /nfs/dbraw/zinc/67/59/70/421675970.db2.gz XGNIYKGEINXEOV-UHFFFAOYSA-N -1 1 308.285 1.021 20 30 DDEDMM C=CCCOCCCCC(=O)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000539383216 421747512 /nfs/dbraw/zinc/74/75/12/421747512.db2.gz ZGSNQXMUQOQFRB-ZDUSSCGKSA-N -1 1 307.398 1.669 20 30 DDEDMM C[C@@](C#N)(NC(=O)c1[nH]c(=O)[n-]c(=O)c1N)C1CCCCC1 ZINC000577570731 422385649 /nfs/dbraw/zinc/38/56/49/422385649.db2.gz DATKWLSSXXYXTP-AWEZNQCLSA-N -1 1 305.338 1.062 20 30 DDEDMM CC#CC[C@@H](CO)[N-]S(=O)(=O)c1cc(Cl)ccc1F ZINC000645884893 423228032 /nfs/dbraw/zinc/22/80/32/423228032.db2.gz VLLRDGAZPPQDPK-JTQLQIEISA-N -1 1 305.758 1.532 20 30 DDEDMM C=CCOCCC[N-]S(=O)(=O)c1ccc(F)c(F)c1F ZINC000657147625 424159670 /nfs/dbraw/zinc/15/96/70/424159670.db2.gz BTGDBBZICNDLSH-UHFFFAOYSA-N -1 1 309.309 1.975 20 30 DDEDMM N#Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2cccnc2)cc1[O-] ZINC000346194710 268046775 /nfs/dbraw/zinc/04/67/75/268046775.db2.gz QGTTZYIAIIREEA-HOCLYGCPSA-N -1 1 309.325 1.919 20 30 DDEDMM N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2COc3ccccc32)o1 ZINC000341947017 268204016 /nfs/dbraw/zinc/20/40/16/268204016.db2.gz QMTJJQIPAYLSPS-JTQLQIEISA-N -1 1 304.327 1.606 20 30 DDEDMM Cc1cnc(C(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)c([O-])c1 ZINC000341419700 271060970 /nfs/dbraw/zinc/06/09/70/271060970.db2.gz PPVXPHTZGPVHOZ-CYBMUJFWSA-N -1 1 324.340 1.656 20 30 DDEDMM C[C@H]1C[C@H](N2CCOCC2)CN1C(=O)c1ccc(C#N)c([O-])c1 ZINC000342277578 271364130 /nfs/dbraw/zinc/36/41/30/271364130.db2.gz DTMLAXFXWYZTFA-WFASDCNBSA-N -1 1 315.373 1.199 20 30 DDEDMM C=CCNC(=O)CN1CCC(c2ccccc2C(=O)[O-])CC1 ZINC000682185411 485519827 /nfs/dbraw/zinc/51/98/27/485519827.db2.gz YCVJKPNUEIFQEE-UHFFFAOYSA-N -1 1 302.374 1.866 20 30 DDEDMM C#CC[N-]S(=O)(=O)c1cc(C(=O)OCC)c(Cl)cc1F ZINC000491736963 527046948 /nfs/dbraw/zinc/04/69/48/527046948.db2.gz QIDUWMUGDLUHQI-UHFFFAOYSA-N -1 1 319.741 1.567 20 30 DDEDMM Cc1nc(-c2nn[n-]n2)c(N=NC(C)c2cncc(F)c2)o1 ZINC000735451431 599534705 /nfs/dbraw/zinc/53/47/05/599534705.db2.gz ZTVOAOXLCFKURH-UHFFFAOYSA-N -1 1 302.273 1.533 20 30 DDEDMM N#CC(C(=O)CCCNC(=O)[O-])c1nnc2n1CCCCC2 ZINC000739073687 599798778 /nfs/dbraw/zinc/79/87/78/599798778.db2.gz FNRZZMRSKDMEDW-JTQLQIEISA-N -1 1 305.338 1.229 20 30 DDEDMM C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCC[C@@H](C(=O)[O-])C1 ZINC000736219398 600141456 /nfs/dbraw/zinc/14/14/56/600141456.db2.gz XKBZJRXSLKWZQJ-DGCLKSJQSA-N -1 1 301.346 1.682 20 30 DDEDMM CC[C@](C)(NS(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)[O-] ZINC000828693231 601981848 /nfs/dbraw/zinc/98/18/48/601981848.db2.gz SMQRHHKTOZAUGM-LBPRGKRZSA-N -1 1 318.301 1.368 20 30 DDEDMM C=CCN(CC=C)C(=O)[C@H](C)N1CCC(N(C)C(=O)[O-])CC1 ZINC000737534164 602530936 /nfs/dbraw/zinc/53/09/36/602530936.db2.gz FVTBXKJKIGOTIH-ZDUSSCGKSA-N -1 1 309.410 1.650 20 30 DDEDMM COC[C@](C)(CC(=O)[O-])NCc1cccc(C(=O)OC)c1C#N ZINC000833721473 604617868 /nfs/dbraw/zinc/61/78/68/604617868.db2.gz CLOOEHCWJATCHU-INIZCTEOSA-N -1 1 320.345 1.314 20 30 DDEDMM C=C[C@H](CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-])c1ccccc1 ZINC000833370661 605077427 /nfs/dbraw/zinc/07/74/27/605077427.db2.gz FWQSEORMKUXHKK-DOMZBBRYSA-N -1 1 313.357 1.882 20 30 DDEDMM Cc1nn(-c2ccccc2)c(CN(C)CCC#N)c1-c1nn[n-]n1 ZINC000822486340 606633614 /nfs/dbraw/zinc/63/36/14/606633614.db2.gz GXFAIOSREAQZEW-UHFFFAOYSA-N -1 1 322.376 1.706 20 30 DDEDMM CC(C)(C)c1nc(-c2nn[n-]n2)c(N=NCc2c[nH]cn2)o1 ZINC000824141665 607887481 /nfs/dbraw/zinc/88/74/81/607887481.db2.gz LWRNMURXUQJPCY-UHFFFAOYSA-N -1 1 301.314 1.321 20 30 DDEDMM C=C[C@H](CC(=O)n1ncc(-c2nn[n-]n2)c1N)c1ccccc1 ZINC000823883528 608011380 /nfs/dbraw/zinc/01/13/80/608011380.db2.gz SMJFBTIKUBMXGR-SNVBAGLBSA-N -1 1 309.333 1.646 20 30 DDEDMM C[C@H]1C[C@H](CCn2c(N)nc(-c3nn[n-]n3)c2C#N)C[C@@H](C)C1 ZINC000824875300 609175289 /nfs/dbraw/zinc/17/52/89/609175289.db2.gz LBOZVPHBRUUHFQ-URLYPYJESA-N -1 1 314.397 1.979 20 30 DDEDMM 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CN(c1ccc(C#N)cn1)[C@@H]1CCN(C(=O)c2ncccc2[O-])C1 ZINC001056900600 761994182 /nfs/dbraw/zinc/99/41/82/761994182.db2.gz JZASIIKFIYQCTP-CYBMUJFWSA-N -1 1 323.356 1.405 20 30 DDEDMM C=CCCCC(=O)N(CC)C1CN(C(=O)c2ncccc2[O-])C1 ZINC001080386527 755872962 /nfs/dbraw/zinc/87/29/62/755872962.db2.gz OOTNIPNXPCLMHV-UHFFFAOYSA-N -1 1 317.389 1.816 20 30 DDEDMM Cc1ccc(C#N)c(N(C)CCNC(=O)c2ncccc2[O-])n1 ZINC001100072959 761513087 /nfs/dbraw/zinc/51/30/87/761513087.db2.gz NCTBZGCZASDBBU-UHFFFAOYSA-N -1 1 311.345 1.229 20 30 DDEDMM Cc1nc(C(C)C)[n-]c(=O)c1C(=O)NC[C@H]1C[C@H](NCC#N)C1 ZINC001086444481 761621729 /nfs/dbraw/zinc/62/17/29/761621729.db2.gz ZMKGQRAUNRBVKF-HAQNSBGRSA-N -1 1 317.393 1.236 20 30 DDEDMM N#Cc1cnc(NC[C@H](NC(=O)c2ncccc2[O-])C2CC2)cn1 ZINC001109822265 764106806 /nfs/dbraw/zinc/10/68/06/764106806.db2.gz ZUQQWLMPNNDTEG-LBPRGKRZSA-N -1 1 324.344 1.069 20 30 DDEDMM N#Cc1cc2c(cccc2Nc2[nH]c(=O)nc3[n-]c(=O)[nH]c32)[nH]1 ZINC001170216807 766175199 /nfs/dbraw/zinc/17/51/99/766175199.db2.gz 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778190790 /nfs/dbraw/zinc/19/07/90/778190790.db2.gz KGNXJMJLWUCNHF-UHFFFAOYSA-N -1 1 306.322 1.663 20 30 DDEDMM C=CCN1CC[C@@]2(CCCN2C(=O)c2nc(C)ccc2[O-])C1=O ZINC001272386460 846090997 /nfs/dbraw/zinc/09/09/97/846090997.db2.gz IFKRDYFNZNOSRY-KRWDZBQOSA-N -1 1 315.373 1.489 20 30 DDEDMM COc1cccc(C(=O)CNC(=O)c2ccc(C#N)c([O-])c2)c1 ZINC001412503508 854633764 /nfs/dbraw/zinc/63/37/64/854633764.db2.gz LGSKPIPWVXGSTN-UHFFFAOYSA-N -1 1 310.309 1.885 20 30 DDEDMM CC(C)([N-]S(=O)(=O)c1ccc(C#N)cc1F)c1ncon1 ZINC001413443956 856820769 /nfs/dbraw/zinc/82/07/69/856820769.db2.gz FGFJHFJNEHKCTM-UHFFFAOYSA-N -1 1 310.310 1.294 20 30 DDEDMM C=CC(C)(C)C(=O)N(C)[C@H](CNCc1n[nH]c(=O)[n-]1)C1CC1 ZINC001331309865 865003886 /nfs/dbraw/zinc/00/38/86/865003886.db2.gz SQUZYGMLVCZCRQ-LLVKDONJSA-N -1 1 307.398 1.049 20 30 DDEDMM N#Cc1cc(Nc2c(O)[nH]c(=O)[n-]c2=S)nc2ccccc12 ZINC001160852858 866151060 /nfs/dbraw/zinc/15/10/60/866151060.db2.gz HSOAIJFAVLBEQN-NSHDSACASA-N -1 1 311.326 1.054 20 30 DDEDMM CSc1nc(Cl)c(/C=N/[O-])c(NCc2nnc(C)o2)n1 ZINC001161710788 866926426 /nfs/dbraw/zinc/92/64/26/866926426.db2.gz MCHSJLDXSSGYIO-QLKAYGNNSA-N -1 1 314.758 1.964 20 30 DDEDMM CCOC(=O)c1cnc(=O)[n-]c1OC1=C(CC)O[C@H](C)C1=O ZINC001225899415 882101042 /nfs/dbraw/zinc/10/10/42/882101042.db2.gz LNMRWJCAPHRBKU-SSDOTTSWSA-N -1 1 308.290 1.347 20 30 DDEDMM CCOC(=O)C[C@H](Oc1cccc(/C=N/[O-])c1)C(=O)OCC ZINC001226113860 882212950 /nfs/dbraw/zinc/21/29/50/882212950.db2.gz ATXCFMNTCSSRNV-RKPNYOAGSA-N -1 1 309.318 1.758 20 30 DDEDMM C=CCn1c(-c2noc(=O)[n-]2)nnc1N1CCC[C@@H](CCF)C1 ZINC001339437354 870496164 /nfs/dbraw/zinc/49/61/64/870496164.db2.gz MZUPSTPMTSBXRK-JTQLQIEISA-N -1 1 322.344 1.383 20 30 DDEDMM C=CCn1c(Cc2nnn[n-]2)nnc1N1CCCC[C@H](C)C1 ZINC001340419691 871093626 /nfs/dbraw/zinc/09/36/26/871093626.db2.gz GCAGGLCHFQSNIR-NSHDSACASA-N -1 1 302.386 1.194 20 30 DDEDMM C=CCn1c(Cc2nn[n-]n2)nnc1N1CCCC[C@H](C)C1 ZINC001340419691 871093637 /nfs/dbraw/zinc/09/36/37/871093637.db2.gz GCAGGLCHFQSNIR-NSHDSACASA-N -1 1 302.386 1.194 20 30 DDEDMM C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N1CC[C@H](C2CC2)C1 ZINC001342019304 871956421 /nfs/dbraw/zinc/95/64/21/871956421.db2.gz COBMIURYTIOGPG-LBPRGKRZSA-N -1 1 314.397 1.194 20 30 DDEDMM C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N1CC[C@H](C2CC2)C1 ZINC001342019304 871956425 /nfs/dbraw/zinc/95/64/25/871956425.db2.gz COBMIURYTIOGPG-LBPRGKRZSA-N -1 1 314.397 1.194 20 30 DDEDMM C=CC1CCN(c2nnc(Cc3nnn[n-]3)n2CC(=C)C)CC1 ZINC001342699348 872340336 /nfs/dbraw/zinc/34/03/36/872340336.db2.gz KYOWRQVFIIGQJQ-UHFFFAOYSA-N -1 1 314.397 1.361 20 30 DDEDMM C=CC1CCN(c2nnc(Cc3nn[n-]n3)n2CC(=C)C)CC1 ZINC001342699348 872340353 /nfs/dbraw/zinc/34/03/53/872340353.db2.gz KYOWRQVFIIGQJQ-UHFFFAOYSA-N -1 1 314.397 1.361 20 30 DDEDMM C=C(C)Cn1c(-c2noc(=O)[n-]2)nnc1N1C[C@H](C)[C@@H](C)[C@@H]1C ZINC001343044258 872479509 /nfs/dbraw/zinc/47/95/09/872479509.db2.gz FBOASULLGUQYCD-AXFHLTTASA-N -1 1 318.381 1.678 20 30 DDEDMM C=C(C)Cn1c(-c2nnn[n-]2)nnc1N1CC(C)(C)C[C@@H]1C 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N#Cc1cc(NC(=O)[C@@H](N)Cc2ccccc2C#N)c([O-])cc1F ZINC001219067869 877898953 /nfs/dbraw/zinc/89/89/53/877898953.db2.gz BWAAMHCKAUZCRK-AWEZNQCLSA-N -1 1 324.315 1.783 20 30 DDEDMM C=CCn1c(-c2noc(=O)[n-]2)nnc1N1CCCC[C@@H](C)C1 ZINC001355849603 878749228 /nfs/dbraw/zinc/74/92/28/878749228.db2.gz ZQSJEMSKKSHRIQ-SNVBAGLBSA-N -1 1 304.354 1.434 20 30 DDEDMM N#Cc1ccc(C(=O)NC[C@H](CO)Cc2cccnc2)cc1[O-] ZINC001362493851 883935867 /nfs/dbraw/zinc/93/58/67/883935867.db2.gz DCMLUXOEGBHXLY-CYBMUJFWSA-N -1 1 311.341 1.240 20 30 DDEDMM Cc1cnc(C(=O)N(C)C[C@H](O)c2cccc(C#N)c2)c([O-])c1 ZINC001362920746 884987329 /nfs/dbraw/zinc/98/73/29/884987329.db2.gz FVEKEHNJGCLKCA-HNNXBMFYSA-N -1 1 311.341 1.773 20 30 DDEDMM N#Cc1ccccc1C(F)(F)C(=O)NC1(c2nn[n-]n2)CCC1 ZINC001363276994 885889585 /nfs/dbraw/zinc/88/95/85/885889585.db2.gz IJWAHFHSTXSCQF-UHFFFAOYSA-N -1 1 318.287 1.359 20 30 DDEDMM N#Cc1ccc(C2(NC(=O)c3cnncc3[O-])CCOCC2)cc1 ZINC001363549854 886613277 /nfs/dbraw/zinc/61/32/77/886613277.db2.gz FCWJKUFLXIIIAH-UHFFFAOYSA-N -1 1 324.340 1.490 20 30 DDEDMM COC[C@@H]1CN(Cc2ccc(C#N)cc2[O-])Cc2nnn(C)c21 ZINC001233384456 886967966 /nfs/dbraw/zinc/96/79/66/886967966.db2.gz WVSKFXWIIDMOOJ-ZDUSSCGKSA-N -1 1 313.361 1.138 20 30 DDEDMM COc1ccc(CC[N-]S(=O)(=O)c2ccc(C#N)o2)cc1O ZINC001364037466 887772939 /nfs/dbraw/zinc/77/29/39/887772939.db2.gz CZVLNDRGWTUAGG-UHFFFAOYSA-N -1 1 322.342 1.386 20 30 DDEDMM C=C[C@]1(C)CC[C@@H](Oc2c(C(N)=O)nc[n-]c2=O)C(C)(C)O1 ZINC001234471888 888005527 /nfs/dbraw/zinc/00/55/27/888005527.db2.gz IZCZCIWQIBIYPX-RFAUZJTJSA-N -1 1 307.350 1.562 20 30 DDEDMM N#Cc1cc(-c2cnc(=O)n(Cc3ccncc3)c2)ccc1[O-] ZINC001242566489 891454908 /nfs/dbraw/zinc/45/49/08/891454908.db2.gz BTFCKSVAOQQJMM-UHFFFAOYSA-N -1 1 304.309 1.931 20 30 DDEDMM N#Cc1cc(-c2ccc(CN3C(=O)CCC3=O)cn2)ccc1[O-] ZINC001242564096 891456419 /nfs/dbraw/zinc/45/64/19/891456419.db2.gz OWGVKSSAFASFBA-UHFFFAOYSA-N -1 1 307.309 1.975 20 30 DDEDMM N#Cc1cc(C(=O)Nc2ccc(OCc3nn[n-]n3)cc2)c[nH]1 ZINC000352438213 897642564 /nfs/dbraw/zinc/64/25/64/897642564.db2.gz PKSZMVICJQECMS-UHFFFAOYSA-N -1 1 309.289 1.231 20 30 DDEDMM COc1ccc(S(=O)(=O)[N-]c2ccnc(C#N)c2)cc1OC ZINC001257015979 897673481 /nfs/dbraw/zinc/67/34/81/897673481.db2.gz JMAVTRJQARDZFQ-UHFFFAOYSA-N -1 1 319.342 1.193 20 30 DDEDMM N#CC1([N-]S(=O)(=O)c2cc(F)ccc2F)CCOCC1 ZINC001258950651 898376330 /nfs/dbraw/zinc/37/63/30/898376330.db2.gz NVUGOVFLKIYGPG-UHFFFAOYSA-N -1 1 302.302 1.316 20 30 DDEDMM CCOC(=O)C(C#N)[N-]S(=O)(=O)Cc1ccccc1Cl ZINC001260697922 899222291 /nfs/dbraw/zinc/22/22/91/899222291.db2.gz XNGPIGHHHFJORI-LLVKDONJSA-N -1 1 316.766 1.215 20 30 DDEDMM C=CCC(CC=C)C(=O)N1CC(NC(=O)c2ncccc2[O-])C1 ZINC001284897174 909674823 /nfs/dbraw/zinc/67/48/23/909674823.db2.gz GZSMMGYWWGTINT-UHFFFAOYSA-N -1 1 315.373 1.496 20 30 DDEDMM Cc1noc([C@H]2CCCN(C(=O)c3cc([O-])cc(C#N)c3)C2)n1 ZINC000614297157 361793811 /nfs/dbraw/zinc/79/38/11/361793811.db2.gz QZAOPKLHMZTITL-LBPRGKRZSA-N -1 1 312.329 1.975 20 30 DDEDMM 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/nfs/dbraw/zinc/42/27/91/861422791.db2.gz DXYYLCAUFAKXDG-CQSZACIVSA-N -1 1 312.325 1.919 20 30 DDEDMM C=CCN1CC[C@]2(CCN(C(=O)c3cncc([O-])c3)C2)C1=O ZINC001271387284 843546385 /nfs/dbraw/zinc/54/63/85/843546385.db2.gz SKZNVYSXWMKIDN-MRXNPFEDSA-N -1 1 301.346 1.038 20 30 DDEDMM C=CCN1CC[C@@]2(CCN(C(=O)c3ccc(F)c([O-])c3)C2)C1=O ZINC001272227572 844782513 /nfs/dbraw/zinc/78/25/13/844782513.db2.gz PPJZMOLIQTZZJV-KRWDZBQOSA-N -1 1 318.348 1.782 20 30 DDEDMM C#CCN1CC[C@]2(CCCN2Cc2c(F)ccc(F)c2[O-])C1=O ZINC001273205862 848756926 /nfs/dbraw/zinc/75/69/26/848756926.db2.gz DUZCQHMUJBXPNC-QGZVFWFLSA-N -1 1 320.339 1.871 20 30 DDEDMM C=CCN1C(=O)COCC12CN(Cc1cc([O-])c(F)c(F)c1)C2 ZINC001274807740 852614727 /nfs/dbraw/zinc/61/47/27/852614727.db2.gz DZCOQAGMJHPWJW-UHFFFAOYSA-N -1 1 324.327 1.270 20 30 DDEDMM Cc1ccc2nnc(C(=O)N([O-])C(=N)c3ccccc3N)n2c1 ZINC001156037949 862657577 /nfs/dbraw/zinc/65/75/77/862657577.db2.gz YTRPEWXWKUYHRJ-UHFFFAOYSA-N -1 1 310.317 1.477 20 30 DDEDMM Cc1noc([C@H](C)[N-]S(=O)(=O)c2c(C)cccc2C#N)n1 ZINC001413289941 856612386 /nfs/dbraw/zinc/61/23/86/856612386.db2.gz IVBRXVFZONGNDJ-VIFPVBQESA-N -1 1 306.347 1.598 20 30 DDEDMM C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N1C[C@@H](C)CC[C@H]1C ZINC001122444862 858817728 /nfs/dbraw/zinc/81/77/28/858817728.db2.gz JFKLUYOBWKOXCU-NWDGAFQWSA-N -1 1 316.413 1.583 20 30 DDEDMM C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N1C[C@@H](C)CC[C@H]1C ZINC001122444862 858817730 /nfs/dbraw/zinc/81/77/30/858817730.db2.gz JFKLUYOBWKOXCU-NWDGAFQWSA-N -1 1 316.413 1.583 20 30 DDEDMM CC(C)(C)OC(=O)N1CCN(Cc2ncccc2[O-])[C@@H](C#N)C1 ZINC001138391002 860084542 /nfs/dbraw/zinc/08/45/42/860084542.db2.gz LZULNTWMFIKCIN-LBPRGKRZSA-N -1 1 318.377 1.732 20 30 DDEDMM N#Cc1ccc2c(c1)n[nH]c2C(=O)Nc1[n-]c(=O)nc2nc[nH]c21 ZINC001156890366 863420851 /nfs/dbraw/zinc/42/08/51/863420851.db2.gz WHQPPQQOYCFRMP-UHFFFAOYSA-N -1 1 320.272 1.059 20 30 DDEDMM N#Cc1ccc2ncnc(Nc3[nH]c(=O)nc4[n-]c(=O)[nH]c43)c2c1 ZINC001159185506 865154236 /nfs/dbraw/zinc/15/42/36/865154236.db2.gz JRJGWLXCQIHNSE-UHFFFAOYSA-N -1 1 320.272 1.274 20 30 DDEDMM C=C[C@H](CC)CC(=O)N[C@@H](CNCc1n[nH]c(=O)[n-]1)C(C)(C)C ZINC001332845369 866183274 /nfs/dbraw/zinc/18/32/74/866183274.db2.gz YGTISULUHSVRSM-NEPJUHHUSA-N -1 1 323.441 1.733 20 30 DDEDMM CS(=O)(=O)c1ccc(C(=O)[N-]c2cc(C#N)ccc2F)o1 ZINC001361722049 882229825 /nfs/dbraw/zinc/22/98/25/882229825.db2.gz MYQXIDQQAMBPCE-UHFFFAOYSA-N -1 1 308.290 1.946 20 30 DDEDMM C=C(C)CN(Cc1ccccc1)c1nnc(Cc2nnn[n-]2)n1C ZINC001338273513 869898521 /nfs/dbraw/zinc/89/85/21/869898521.db2.gz SUCWVDWQBZLCOO-UHFFFAOYSA-N -1 1 324.392 1.502 20 30 DDEDMM C=C(C)CN(Cc1ccccc1)c1nnc(Cc2nn[n-]n2)n1C ZINC001338273513 869898526 /nfs/dbraw/zinc/89/85/26/869898526.db2.gz SUCWVDWQBZLCOO-UHFFFAOYSA-N -1 1 324.392 1.502 20 30 DDEDMM C=CCn1c(Cc2nnn[n-]2)nnc1N1CCc2cc(C)ccc21 ZINC001338802000 870175026 /nfs/dbraw/zinc/17/50/26/870175026.db2.gz KXTATSOTVGPGLW-UHFFFAOYSA-N -1 1 322.376 1.571 20 30 DDEDMM C=CCn1c(Cc2nn[n-]n2)nnc1N1CCc2cc(C)ccc21 ZINC001338802000 870175029 /nfs/dbraw/zinc/17/50/29/870175029.db2.gz KXTATSOTVGPGLW-UHFFFAOYSA-N -1 1 322.376 1.571 20 30 DDEDMM C=CCn1c(-c2nnn[n-]2)nnc1N1CCC[C@@H]1c1ccccc1 ZINC001339867053 870746327 /nfs/dbraw/zinc/74/63/27/870746327.db2.gz JSENUFRXPISXCK-CYBMUJFWSA-N -1 1 322.376 1.986 20 30 DDEDMM C=CCn1c(-c2nn[n-]n2)nnc1N1CCC[C@@H]1c1ccccc1 ZINC001339867053 870746341 /nfs/dbraw/zinc/74/63/41/870746341.db2.gz JSENUFRXPISXCK-CYBMUJFWSA-N -1 1 322.376 1.986 20 30 DDEDMM C=CCn1c(-c2nnn[n-]2)nnc1N1CC[C@H]2CCCC[C@H]2C1 ZINC001340589316 871213676 /nfs/dbraw/zinc/21/36/76/871213676.db2.gz WJASOWRGPOOWBU-NEPJUHHUSA-N -1 1 314.397 1.661 20 30 DDEDMM C=CCn1c(-c2nn[n-]n2)nnc1N1CC[C@H]2CCCC[C@H]2C1 ZINC001340589316 871213692 /nfs/dbraw/zinc/21/36/92/871213692.db2.gz WJASOWRGPOOWBU-NEPJUHHUSA-N -1 1 314.397 1.661 20 30 DDEDMM C=C1CCC(C[N-]S(=O)(=O)c2n[nH]cc2C(=O)OC)CC1 ZINC001309836133 871600948 /nfs/dbraw/zinc/60/09/48/871600948.db2.gz GOSAGTOVTWWSTI-UHFFFAOYSA-N -1 1 313.379 1.221 20 30 DDEDMM CSc1ncc(C(=O)Nc2cc(C)nn2CCC#N)c(=O)[n-]1 ZINC001361888516 882582043 /nfs/dbraw/zinc/58/20/43/882582043.db2.gz JHVUBGXESPBWQZ-UHFFFAOYSA-N -1 1 318.362 1.575 20 30 DDEDMM C=CCn1c(-c2nnn[n-]2)nnc1N1CCC[C@H](CCF)C1 ZINC001342413965 872197582 /nfs/dbraw/zinc/19/75/82/872197582.db2.gz JGNGGHVWRZZQJJ-SNVBAGLBSA-N -1 1 306.349 1.220 20 30 DDEDMM C=CCn1c(-c2nn[n-]n2)nnc1N1CCC[C@H](CCF)C1 ZINC001342413965 872197597 /nfs/dbraw/zinc/19/75/97/872197597.db2.gz JGNGGHVWRZZQJJ-SNVBAGLBSA-N -1 1 306.349 1.220 20 30 DDEDMM C=C(C)Cn1c(-c2nnn[n-]2)nnc1N1CCS[C@H](C)[C@@H]1C ZINC001343415871 872615586 /nfs/dbraw/zinc/61/55/86/872615586.db2.gz FTTKENDBDODWEF-VHSXEESVSA-N -1 1 320.426 1.365 20 30 DDEDMM C=C(C)Cn1c(-c2nn[n-]n2)nnc1N1CCS[C@H](C)[C@@H]1C ZINC001343415871 872615589 /nfs/dbraw/zinc/61/55/89/872615589.db2.gz FTTKENDBDODWEF-VHSXEESVSA-N -1 1 320.426 1.365 20 30 DDEDMM COc1c([O-])c(C=NNC(=S)NC(C)C)ccc1[N+](=O)[O-] ZINC001343884741 872795102 /nfs/dbraw/zinc/79/51/02/872795102.db2.gz SLHSCUYGCFCJSA-UHFFFAOYSA-N -1 1 312.351 1.515 20 30 DDEDMM C#CC1CCN(c2nnc(-c3noc(=O)[n-]3)n2CC(C)C)CC1 ZINC001344782421 873113400 /nfs/dbraw/zinc/11/34/00/873113400.db2.gz VSXVVUXQGAFPNV-UHFFFAOYSA-N -1 1 316.365 1.127 20 30 DDEDMM C=C(C)Cn1c(-c2nnn[n-]2)nnc1N1C[C@H](C)C[C@H]1CC ZINC001345983831 873582046 /nfs/dbraw/zinc/58/20/46/873582046.db2.gz HWVSFDOWVUIXGZ-GHMZBOCLSA-N -1 1 302.386 1.659 20 30 DDEDMM C=C(C)Cn1c(-c2nn[n-]n2)nnc1N1C[C@H](C)C[C@H]1CC ZINC001345983831 873582054 /nfs/dbraw/zinc/58/20/54/873582054.db2.gz HWVSFDOWVUIXGZ-GHMZBOCLSA-N -1 1 302.386 1.659 20 30 DDEDMM C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N(CC)[C@@H](C)CC ZINC001346210738 873647698 /nfs/dbraw/zinc/64/76/98/873647698.db2.gz YCYXNQZVPJHPNK-NSHDSACASA-N -1 1 304.402 1.583 20 30 DDEDMM C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N(CC)[C@@H](C)CC ZINC001346210738 873647709 /nfs/dbraw/zinc/64/77/09/873647709.db2.gz YCYXNQZVPJHPNK-NSHDSACASA-N -1 1 304.402 1.583 20 30 DDEDMM C=C[C@H](CC)CC(=O)N1CCC[C@@H](NCc2n[nH]c(=O)[n-]2)C1 ZINC001209183571 874709762 /nfs/dbraw/zinc/70/97/62/874709762.db2.gz OQUDNRBBIGKXMI-VXGBXAGGSA-N -1 1 307.398 1.193 20 30 DDEDMM C=C(C)C[C@H](C)C(=O)N1CCC[C@@H](NCc2n[nH]c(=O)[n-]2)C1 ZINC001209182970 874710058 /nfs/dbraw/zinc/71/00/58/874710058.db2.gz KMRZDXBHMXRHMG-NWDGAFQWSA-N -1 1 307.398 1.193 20 30 DDEDMM O=S1(=O)[N-]/C(=N/CCO[C@H]2CCCCO2)c2ccccc21 ZINC001349784827 875366590 /nfs/dbraw/zinc/36/65/90/875366590.db2.gz CEBQHJTZGDKFJX-ZDUSSCGKSA-N -1 1 310.375 1.268 20 30 DDEDMM C=CCn1c(-c2nnn[n-]2)nnc1N1CCCC[C@@H](SC)C1 ZINC001352092808 876593121 /nfs/dbraw/zinc/59/31/21/876593121.db2.gz BUKOWNHFECMINE-SNVBAGLBSA-N -1 1 320.426 1.366 20 30 DDEDMM C=CCn1c(-c2nn[n-]n2)nnc1N1CCCC[C@@H](SC)C1 ZINC001352092808 876593129 /nfs/dbraw/zinc/59/31/29/876593129.db2.gz BUKOWNHFECMINE-SNVBAGLBSA-N -1 1 320.426 1.366 20 30 DDEDMM CC(=O)N1CC(O/C(=N\[O-])c2ccccc2Br)C1 ZINC001223884112 881133431 /nfs/dbraw/zinc/13/34/31/881133431.db2.gz BBYZICQGLUDRGB-OWBHPGMISA-N -1 1 313.151 1.832 20 30 DDEDMM N#CCc1ccccc1C(=O)N1CCC(c2n[n-]c(=O)o2)CC1 ZINC001362537884 884038724 /nfs/dbraw/zinc/03/87/24/884038724.db2.gz HZASEEDLTYTVKZ-UHFFFAOYSA-N -1 1 312.329 1.861 20 30 DDEDMM CSc1nc(=O)[n-]c(C)c1C(=O)NCc1nc(C#N)cs1 ZINC001364364273 888464731 /nfs/dbraw/zinc/46/47/31/888464731.db2.gz BUSONTVFROTDBE-UHFFFAOYSA-N -1 1 321.387 1.471 20 30 DDEDMM CO[C@@H]1CC[C@@H](C)N(Cc2cc(=O)n3[n-]cc(C#N)c3n2)C1 ZINC001364486117 888745267 /nfs/dbraw/zinc/74/52/67/888745267.db2.gz KHUXGYACOSDBSU-ZWNOBZJWSA-N -1 1 301.350 1.306 20 30 DDEDMM COC(=O)c1c[n-]c(SCC(=O)Cc2ccc(C#N)cc2)n1 ZINC001364614238 889038928 /nfs/dbraw/zinc/03/89/28/889038928.db2.gz PYUUGNFXRRCGGT-UHFFFAOYSA-N -1 1 315.354 1.972 20 30 DDEDMM N#Cc1c[n-]n2c1nc(CN1CCC(CCCO)CC1)cc2=O ZINC001365285830 890506333 /nfs/dbraw/zinc/50/63/33/890506333.db2.gz IAFJLKNBYKYCTQ-UHFFFAOYSA-N -1 1 315.377 1.291 20 30 DDEDMM Cc1noc(C2([N-]S(=O)(=O)c3ccc(C#N)c(F)c3)CC2)n1 ZINC001365747749 891449414 /nfs/dbraw/zinc/44/94/14/891449414.db2.gz CXSCZHLYJIZDSU-UHFFFAOYSA-N -1 1 322.321 1.356 20 30 DDEDMM CC(C)(C)C#CC(=O)N1CCN(C(=O)c2ncccc2[O-])CC1 ZINC001292396244 913652196 /nfs/dbraw/zinc/65/21/96/913652196.db2.gz QVAWQJSTHNUGQQ-UHFFFAOYSA-N -1 1 315.373 1.121 20 30 DDEDMM CC(=O)NC1CCC(C(=O)[N-]Oc2cccc(C#N)c2)CC1 ZINC001263870620 900787032 /nfs/dbraw/zinc/78/70/32/900787032.db2.gz DDNOZZPFBUJRLJ-UHFFFAOYSA-N -1 1 301.346 1.663 20 30 DDEDMM C#CCC1(C(=O)NC[C@H](C)NCc2n[nH]c(=O)[n-]2)CCCCC1 ZINC001265872844 902522084 /nfs/dbraw/zinc/52/20/84/902522084.db2.gz IFSNRTJPUXFRIN-LBPRGKRZSA-N -1 1 319.409 1.078 20 30 DDEDMM C=C(C)CCC(=O)NCC1(NC(=O)c2ncccc2[O-])CC1 ZINC001285931811 911465231 /nfs/dbraw/zinc/46/52/31/911465231.db2.gz GHVGOTCRWIWNFM-UHFFFAOYSA-N -1 1 303.362 1.522 20 30 DDEDMM CCO[C@H]1C[C@](CO)(NC(=O)c2cc([O-])cc(C#N)c2)C1(C)C ZINC000614906121 362070436 /nfs/dbraw/zinc/07/04/36/362070436.db2.gz RFDQUAVQQXMAFH-WMLDXEAASA-N -1 1 318.373 1.560 20 30 DDEDMM 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/nfs/dbraw/zinc/58/13/97/706581397.db2.gz YZVQEHRNUNEMMH-GBIKHYSHSA-N -1 1 320.311 1.247 20 30 DDEDMM C=C(C)[C@@H]1OCC[C@@H]1C[N-]S(=O)(=O)c1ccc(F)nc1F ZINC000867222643 706929484 /nfs/dbraw/zinc/92/94/84/706929484.db2.gz KNVOXPVYTKEXPD-SKDRFNHKSA-N -1 1 318.345 1.619 20 30 DDEDMM C=C(C)C[C@@H](CO)[N-]S(=O)(=O)c1ccc(Cl)nc1F ZINC000882845645 707815694 /nfs/dbraw/zinc/81/56/94/707815694.db2.gz TXDBQJYUZFGCTN-QMMMGPOBSA-N -1 1 308.762 1.480 20 30 DDEDMM C[N-]S(=O)(=O)c1cc(C(=O)O[C@H]2CCC[C@@H](C#N)C2)co1 ZINC000839057376 708020434 /nfs/dbraw/zinc/02/04/34/708020434.db2.gz SRRRSDNURJCZIZ-KOLCDFICSA-N -1 1 312.347 1.427 20 30 DDEDMM N#Cc1ccccc1S(=O)(=O)[N-][C@@H](CCO)C(F)(F)F ZINC000885828467 708634825 /nfs/dbraw/zinc/63/48/25/708634825.db2.gz MGIOQXGHSXOMAP-JTQLQIEISA-N -1 1 308.281 1.150 20 30 DDEDMM C=CCOCCCC(=O)N1CCC[C@@H]1c1ncc(OC)c(=O)[n-]1 ZINC000889791548 709637945 /nfs/dbraw/zinc/63/79/45/709637945.db2.gz IOVRPMNMCRAGPT-GFCCVEGCSA-N -1 1 321.377 1.837 20 30 DDEDMM C[C@@H](C#N)CN(C)S(=O)(=O)NCc1cccc(Cl)c1[O-] ZINC000908328648 712742985 /nfs/dbraw/zinc/74/29/85/712742985.db2.gz OTSSITKPQUMLDT-VIFPVBQESA-N -1 1 317.798 1.471 20 30 DDEDMM COC(=O)[C@H]([N-]S(=O)(=O)CC(C)(C)C#N)C1CCCCC1 ZINC000914240452 713364246 /nfs/dbraw/zinc/36/42/46/713364246.db2.gz KEYDBGXZHSWCQC-GFCCVEGCSA-N -1 1 316.423 1.577 20 30 DDEDMM CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)c1cc([O-])cc(C#N)c1 ZINC000928725822 713472441 /nfs/dbraw/zinc/47/24/41/713472441.db2.gz AGXYGPNTIRYYRL-AWEZNQCLSA-N -1 1 315.373 1.783 20 30 DDEDMM C=C(Cl)CN[C@@H]1CCN(C(=O)c2ccc3oc(=O)nc-3[n-]2)C1 ZINC000970471809 720774402 /nfs/dbraw/zinc/77/44/02/720774402.db2.gz GQRKUJOXRZUWIS-SECBINFHSA-N -1 1 322.752 1.485 20 30 DDEDMM C#CCCCCCCCCC(=O)N([O-])C(=N)c1nonc1N ZINC001182185421 743510543 /nfs/dbraw/zinc/51/05/43/743510543.db2.gz FLZIUZOVXLYGCB-UHFFFAOYSA-N -1 1 307.354 1.949 20 30 DDEDMM N#Cc1ccc(NC(=O)c2n[n-]nc2C(F)(F)F)c(C#N)c1 ZINC001187766173 744607709 /nfs/dbraw/zinc/60/77/09/744607709.db2.gz IVNNOBCTTQLJAJ-UHFFFAOYSA-N -1 1 306.207 1.819 20 30 DDEDMM N#Cc1cccc(OCC[N-]S(=O)(=O)c2nccs2)c1 ZINC001187918198 744629135 /nfs/dbraw/zinc/62/91/35/744629135.db2.gz WGPYCSMHXIPZIZ-UHFFFAOYSA-N -1 1 309.372 1.372 20 30 DDEDMM Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN2CC[C@H]1C2 ZINC000597709612 745137542 /nfs/dbraw/zinc/13/75/42/745137542.db2.gz JURDZSBBVPZCGI-ZDUSSCGKSA-N -1 1 314.389 1.125 20 30 DDEDMM COC(=O)c1ccc(C(=O)N([O-])C(=N)c2ccccc2N)nc1 ZINC001190317341 745175515 /nfs/dbraw/zinc/17/55/15/745175515.db2.gz IMCZGGIMELLQEM-UHFFFAOYSA-N -1 1 314.301 1.307 20 30 DDEDMM CCCCCCCCNC(=O)Nc1c(O)[nH]c(=O)[n-]c1=S ZINC001191077091 745418972 /nfs/dbraw/zinc/41/89/72/745418972.db2.gz RJNBHIPGPXZKNI-SECBINFHSA-N -1 1 314.411 1.182 20 30 DDEDMM Cc1nc(C(=O)[N-]c2nnccc2C#N)c(Br)o1 ZINC001191621761 745556284 /nfs/dbraw/zinc/55/62/84/745556284.db2.gz LBPQOGGOQGJOIM-UHFFFAOYSA-N -1 1 308.095 1.660 20 30 DDEDMM COC(=O)[C@H]([N-]S(=O)(=O)CC#N)c1cccc2ccccc21 ZINC001192994677 745945062 /nfs/dbraw/zinc/94/50/62/745945062.db2.gz AIKMRMOHTCZTHW-CQSZACIVSA-N -1 1 318.354 1.497 20 30 DDEDMM COC(=O)Cc1ccc(Cl)c([N-]S(=O)(=O)CC#N)c1 ZINC001192980660 745954579 /nfs/dbraw/zinc/95/45/79/745954579.db2.gz PKYGHJONAGGQRB-UHFFFAOYSA-N -1 1 302.739 1.321 20 30 DDEDMM C[C@@H](C#N)S(=O)(=O)[N-]c1ccc(N2C[C@@H](C)O[C@@H](C)C2)nc1 ZINC001193105434 745979673 /nfs/dbraw/zinc/97/96/73/745979673.db2.gz WSKJTTWUVSJWMJ-TUAOUCFPSA-N -1 1 324.406 1.349 20 30 DDEDMM CCC[C@@H]([N-]S(=O)(=O)[C@H](C)C#N)C(=O)OCc1ccccc1 ZINC001193186457 746023999 /nfs/dbraw/zinc/02/39/99/746023999.db2.gz WKORJEOWJJRNAP-TZMCWYRMSA-N -1 1 324.402 1.730 20 30 DDEDMM CCCCCCCOC(=O)Nc1c(O)[nH]c(=O)[n-]c1=S ZINC001194019658 746254603 /nfs/dbraw/zinc/25/46/03/746254603.db2.gz QHFVGRHZYJHXBQ-QMMMGPOBSA-N -1 1 301.368 1.218 20 30 DDEDMM COC(=O)c1cc(C(=O)Nc2n[nH]c3cccc(C#N)c32)[n-]n1 ZINC001194283105 746338250 /nfs/dbraw/zinc/33/82/50/746338250.db2.gz KLGDQSZPNGRSEZ-UHFFFAOYSA-N -1 1 310.273 1.197 20 30 DDEDMM COC(=O)c1cc(C(=O)Nc2cc(F)c(C#N)cc2OC)[n-]n1 ZINC001194288570 746344015 /nfs/dbraw/zinc/34/40/15/746344015.db2.gz IFHDIFHUEGGTSA-UHFFFAOYSA-N -1 1 318.264 1.468 20 30 DDEDMM C=C1CCC(CNS(=O)(=O)c2cc(C(=O)OC)n[n-]2)CC1 ZINC001194591461 746416215 /nfs/dbraw/zinc/41/62/15/746416215.db2.gz MUILXTKMOGFLEB-UHFFFAOYSA-N -1 1 313.379 1.221 20 30 DDEDMM C=C1CCC(CNS(=O)(=O)c2cc(C(=O)OC)[n-]n2)CC1 ZINC001194591461 746416218 /nfs/dbraw/zinc/41/62/18/746416218.db2.gz MUILXTKMOGFLEB-UHFFFAOYSA-N -1 1 313.379 1.221 20 30 DDEDMM COC(=O)C1(C#N)CCN(C(=O)c2cc([O-])cnc2Cl)CC1 ZINC001195308572 746572349 /nfs/dbraw/zinc/57/23/49/746572349.db2.gz GWEMUXMXMPXTPV-UHFFFAOYSA-N -1 1 323.736 1.360 20 30 DDEDMM CCOC(=O)NC(=S)[N-]c1cc(C#N)cc(C(=O)OC)c1 ZINC001195492675 746624595 /nfs/dbraw/zinc/62/45/95/746624595.db2.gz OPNBIZMZFORYBV-UHFFFAOYSA-N -1 1 307.331 1.788 20 30 DDEDMM CCOc1cncc(C(=O)N([O-])C(=N)c2ccccc2N)n1 ZINC001197985545 747340509 /nfs/dbraw/zinc/34/05/09/747340509.db2.gz AYGWAIUKUCGJHB-UHFFFAOYSA-N -1 1 301.306 1.314 20 30 DDEDMM C#CCN1CC(C)(C)CC[C@H]1CNC(=O)c1[nH]nc(C)c1[O-] ZINC001089629304 747502564 /nfs/dbraw/zinc/50/25/64/747502564.db2.gz RIHXYNRLEVEUIQ-LBPRGKRZSA-N -1 1 304.394 1.277 20 30 DDEDMM N#CCN1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)c2ncccc2[O-])C1 ZINC001089798991 747876082 /nfs/dbraw/zinc/87/60/82/747876082.db2.gz CTANMNIMCHKCMY-XUXIUFHCSA-N -1 1 312.373 1.093 20 30 DDEDMM N#CCN1C[C@@H]2[C@@H](C1)[C@@H]1CC[C@H]2CN1C(=O)c1ncccc1[O-] ZINC001089798990 747876239 /nfs/dbraw/zinc/87/62/39/747876239.db2.gz CTANMNIMCHKCMY-FQUUOJAGSA-N -1 1 312.373 1.093 20 30 DDEDMM C=CCNC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1[O-] ZINC001200293087 748192761 /nfs/dbraw/zinc/19/27/61/748192761.db2.gz XFXIYJKBKGVPBU-UHFFFAOYSA-N -1 1 315.420 1.115 20 30 DDEDMM C[C@H]1CN(C(=O)c2ncccc2[O-])C[C@@H]1Nc1ncccc1C#N ZINC001067077185 755712498 /nfs/dbraw/zinc/71/24/98/755712498.db2.gz ZFPRBZSSMRTPJO-AAEUAGOBSA-N -1 1 323.356 1.626 20 30 DDEDMM CN(CCCNc1ncccc1C#N)C(=O)c1ncccc1[O-] ZINC001109437088 763707457 /nfs/dbraw/zinc/70/74/57/763707457.db2.gz ZRLDDVVDZXCITG-UHFFFAOYSA-N -1 1 311.345 1.628 20 30 DDEDMM N#Cc1cccnc1N1CCC(NC(=O)c2ncccc2[O-])CC1 ZINC001057861919 766105524 /nfs/dbraw/zinc/10/55/24/766105524.db2.gz ZLJWTCHEMXEBAI-UHFFFAOYSA-N -1 1 323.356 1.453 20 30 DDEDMM C=C1CCC(C(=O)N2CCC[C@H]2CNCc2n[nH]c(=O)[n-]2)CC1 ZINC001045181929 766139484 /nfs/dbraw/zinc/13/94/84/766139484.db2.gz GLAVLJHOHPWEGQ-ZDUSSCGKSA-N -1 1 319.409 1.337 20 30 DDEDMM N#Cc1c[nH]c2cc(Nc3[nH]c(=O)nc4[n-]c(=O)[nH]c43)cnc12 ZINC001170220037 766177933 /nfs/dbraw/zinc/17/79/33/766177933.db2.gz SHIUKURHLJZLQY-UHFFFAOYSA-N -1 1 308.261 1.207 20 30 DDEDMM Cc1nc(NC2(CNC(=O)c3ncccc3[O-])CC2)ccc1C#N ZINC001110097886 766257370 /nfs/dbraw/zinc/25/73/70/766257370.db2.gz JAGQZARNBLTIBB-UHFFFAOYSA-N -1 1 323.356 1.737 20 30 DDEDMM C=CCn1c(-c2noc(=O)[n-]2)nnc1N1C[C@@H]2CC=CC[C@@H]2C1 ZINC001121578104 782574994 /nfs/dbraw/zinc/57/49/94/782574994.db2.gz FTIFWUQMBBVCEG-PHIMTYICSA-N -1 1 314.349 1.210 20 30 DDEDMM C=CCn1c(-c2nnn[n-]2)nnc1N1CCc2ccc(C)cc2C1 ZINC001121615209 782593949 /nfs/dbraw/zinc/59/39/49/782593949.db2.gz HSWKRVQQQANWBE-UHFFFAOYSA-N -1 1 322.376 1.515 20 30 DDEDMM C=CCn1c(-c2nn[n-]n2)nnc1N1CCc2ccc(C)cc2C1 ZINC001121615209 782593959 /nfs/dbraw/zinc/59/39/59/782593959.db2.gz HSWKRVQQQANWBE-UHFFFAOYSA-N -1 1 322.376 1.515 20 30 DDEDMM N#Cc1nccnc1N[C@H]1C[C@@H](CNC(=O)c2ncccc2[O-])C1 ZINC001046333382 767431206 /nfs/dbraw/zinc/43/12/06/767431206.db2.gz CUIQEGRFOHIEFE-PHIMTYICSA-N -1 1 324.344 1.069 20 30 DDEDMM N#Cc1cnn(C(=O)c2cnc3c(Cl)cccc3c2[O-])c1N ZINC001149425424 773020089 /nfs/dbraw/zinc/02/00/89/773020089.db2.gz UQMHGINSPLLGRJ-UHFFFAOYSA-N -1 1 313.704 1.520 20 30 DDEDMM N=C(c1nonc1N)N([O-])C(=O)c1ccc(-n2cccc2)cc1 ZINC001148687570 773565000 /nfs/dbraw/zinc/56/50/00/773565000.db2.gz UQRGRXNSKHPRJK-UHFFFAOYSA-N -1 1 312.289 1.299 20 30 DDEDMM C=CCN1CC(OC2CCN(C(=O)c3ncccc3[O-])CC2)C1 ZINC001093529963 774782985 /nfs/dbraw/zinc/78/29/85/774782985.db2.gz OOOZODURBIOEOY-UHFFFAOYSA-N -1 1 317.389 1.279 20 30 DDEDMM C=C[C@@H](CC)CC(=O)NC[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@H]1C ZINC001102263012 777983049 /nfs/dbraw/zinc/98/30/49/777983049.db2.gz RSCNFYMESFRBSG-FRRDWIJNSA-N -1 1 321.425 1.297 20 30 DDEDMM C=CCN1CC[C@@]2(CCCN2C(=O)c2ccc([O-])cn2)C1=O ZINC001269354151 841557289 /nfs/dbraw/zinc/55/72/89/841557289.db2.gz ARQXCLSFGZGENU-INIZCTEOSA-N -1 1 301.346 1.180 20 30 DDEDMM CC[C@@H]([N-]S(=O)(=O)CC1(C#N)CCCC1)c1noc(C)n1 ZINC001363810610 842737876 /nfs/dbraw/zinc/73/78/76/842737876.db2.gz JCIOSVFBPWQVDO-LLVKDONJSA-N -1 1 312.395 1.833 20 30 DDEDMM C=CCN1CC[C@@]2(CCN(C(=O)c3cncc([O-])c3)C2)C1=O ZINC001271387283 843545923 /nfs/dbraw/zinc/54/59/23/843545923.db2.gz SKZNVYSXWMKIDN-INIZCTEOSA-N -1 1 301.346 1.038 20 30 DDEDMM C#CCN1CC[C@]2(CCCN2C(=O)c2cc([O-])cc(F)c2)C1=O ZINC001271563548 843700501 /nfs/dbraw/zinc/70/05/01/843700501.db2.gz YAHUYEZBJSTWJT-QGZVFWFLSA-N -1 1 316.332 1.372 20 30 DDEDMM C=CCN1CC[C@@]2(CCN(C(=O)c3cc(F)ccc3[O-])C2)C1=O ZINC001272387169 846092672 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