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@@H](C#N)CN[C@H](C)Cc1ccc(F)cc1 ZINC000062052638 349436843 /nfs/dbraw/zinc/43/68/43/349436843.db2.gz CRWKCZQRWXHLAJ-WDEREUQCSA-N 0 1 220.291 2.506 20 30 BFEDMN C=CCOCCN[C@H](C)c1c(F)cccc1F ZINC000272509383 398147985 /nfs/dbraw/zinc/14/79/85/398147985.db2.gz VTCRIMGKCMPTOR-SNVBAGLBSA-N 0 1 241.281 2.818 20 30 BFEDMN C=C(C)[C@H](CO)N1CC[C@H]1c1cccc(F)c1 ZINC000649338674 398156132 /nfs/dbraw/zinc/15/61/32/398156132.db2.gz BZKMXBMTXWHLOZ-KBPBESRZSA-N 0 1 235.302 2.510 20 30 BFEDMN C[C@H](C#N)CN(C)C[C@@H](C)c1ccccc1 ZINC000342501595 365548152 /nfs/dbraw/zinc/54/81/52/365548152.db2.gz RTEQXKBBJBWLID-CHWSQXEVSA-N 0 1 216.328 2.882 20 30 BFEDMN CC1(C)C(NCc2nc(C#N)cs2)C1(C)C ZINC000335608217 398215814 /nfs/dbraw/zinc/21/58/14/398215814.db2.gz HBOORMNGNZBLGZ-UHFFFAOYSA-N 0 1 235.356 2.539 20 30 BFEDMN C=CCCCCCN(C)C(=O)c1cc(C)[nH]n1 ZINC000128762040 136226985 /nfs/dbraw/zinc/22/69/85/136226985.db2.gz KEVITKPWGMBIFI-UHFFFAOYSA-N 0 1 235.331 2.537 20 30 BFEDMN Cc1ccc(CNCC2(C#N)CC2)c(C)c1 ZINC000258939878 349535606 /nfs/dbraw/zinc/53/56/06/349535606.db2.gz POXYNNGILROGAR-UHFFFAOYSA-N 0 1 214.312 2.697 20 30 BFEDMN C#C[C@@H](NCc1ccc(C#N)cc1F)C(C)(C)C ZINC000290222500 398253549 /nfs/dbraw/zinc/25/35/49/398253549.db2.gz RWNMHKGGRONTKN-CQSZACIVSA-N 0 1 244.313 2.835 20 30 BFEDMN C[C@@]1(C#N)CC[N@H+](C[C@]2(C)CCCS2)C1 ZINC000600175342 342696210 /nfs/dbraw/zinc/69/62/10/342696210.db2.gz WFYSOUKYYONBDR-RYUDHWBXSA-N 0 1 224.373 2.508 20 30 BFEDMN C[C@@H]1CC[N@@H+](Cc2ccc(C#N)s2)[C@H]1C ZINC000246451674 361980428 /nfs/dbraw/zinc/98/04/28/361980428.db2.gz NSKGAWXHZFRJPT-ZJUUUORDSA-N 0 1 220.341 2.850 20 30 BFEDMN C=CC[C@@H](CO)NCc1c(F)cccc1Cl ZINC000390801491 539027554 /nfs/dbraw/zinc/02/75/54/539027554.db2.gz ZMGJPUKPGLLBSE-VIFPVBQESA-N 0 1 243.709 2.506 20 30 BFEDMN CCOc1ccc2nc(S[C@@H](C)C#N)[nH]c2c1 ZINC000013112428 342863789 /nfs/dbraw/zinc/86/37/89/342863789.db2.gz VCGDOYIRMVBWGT-QMMMGPOBSA-N 0 1 247.323 2.966 20 30 BFEDMN C[C@H](C#N)CNCC(C)(C)Oc1ccccc1 ZINC000602608677 349631685 /nfs/dbraw/zinc/63/16/85/349631685.db2.gz VNLWAGCPFZBNEJ-GFCCVEGCSA-N 0 1 232.327 2.593 20 30 BFEDMN C[C@H](CCC#N)CN1CCC[C@](C)(C#N)C1 ZINC000602608372 349632137 /nfs/dbraw/zinc/63/21/37/349632137.db2.gz MPMKUOJDMFYSNX-CHWSQXEVSA-N 0 1 219.332 2.552 20 30 BFEDMN CC#CC[N@@H+](C)[C@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000559459429 398328762 /nfs/dbraw/zinc/32/87/62/398328762.db2.gz ZPLDMCVSOVTECI-GFCCVEGCSA-N 0 1 246.310 2.919 20 30 BFEDMN CC#CCN(C)[C@H](C)c1cc([N+](=O)[O-])ccc1C ZINC000559459429 398328765 /nfs/dbraw/zinc/32/87/65/398328765.db2.gz ZPLDMCVSOVTECI-GFCCVEGCSA-N 0 1 246.310 2.919 20 30 BFEDMN CO[C@H](c1ccccc1)[C@H](C)NCC1(C#N)CC1 ZINC000602644627 349656690 /nfs/dbraw/zinc/65/66/90/349656690.db2.gz ZPTNKOJTFKMMDQ-JSGCOSHPSA-N 0 1 244.338 2.656 20 30 BFEDMN C#CCN1CCC(Oc2ccccc2Cl)CC1 ZINC000157328469 398340228 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KXLMXUMQVDEBKJ-DTORHVGOSA-N 0 1 206.314 2.602 20 30 BFEDMN Cc1ccc(CN(C)[C@@H](C)CCC#N)o1 ZINC000297890544 136291285 /nfs/dbraw/zinc/29/12/85/136291285.db2.gz OBRRGJNMHJPXOT-JTQLQIEISA-N 0 1 206.289 2.712 20 30 BFEDMN Cc1ncc(CN(C)[C@H]2CC[C@@H](C#N)C2)s1 ZINC000284289024 136287299 /nfs/dbraw/zinc/28/72/99/136287299.db2.gz NVJNWAMDZPMCSU-MNOVXSKESA-N 0 1 235.356 2.576 20 30 BFEDMN N#CCC1(C[N@@H+]2CCCC(F)(F)CC2)CC1 ZINC000602915740 349808538 /nfs/dbraw/zinc/80/85/38/349808538.db2.gz JRJPXYFTJYWLHU-UHFFFAOYSA-N 0 1 228.286 2.801 20 30 BFEDMN CN(CCCc1ccncc1)[C@@H]1CCC[C@@H]1C#N ZINC000602980395 349845355 /nfs/dbraw/zinc/84/53/55/349845355.db2.gz PQPUNORIOZMSJK-HUUCEWRRSA-N 0 1 243.354 2.638 20 30 BFEDMN CN(CC[C@@H]1CCCCO1)[C@H]1CCC[C@H]1C#N ZINC000602980334 349845440 /nfs/dbraw/zinc/84/54/40/349845440.db2.gz OVDZXHXKKVDNFP-IHRRRGAJSA-N 0 1 236.359 2.570 20 30 BFEDMN C=CC[C@H]1CCN(Cc2noc3c2CCCC3)C1 ZINC000625701205 344041254 /nfs/dbraw/zinc/04/12/54/344041254.db2.gz 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C=C(Cl)CNCc1ccc(COC)cc1 ZINC000128952935 344209375 /nfs/dbraw/zinc/20/93/75/344209375.db2.gz MTUNBKASSPCGRH-UHFFFAOYSA-N 0 1 225.719 2.675 20 30 BFEDMN C[C@@H](NCCCC#N)c1ccc(F)cc1F ZINC000128375072 344206057 /nfs/dbraw/zinc/20/60/57/344206057.db2.gz CQAKVCJAOGYSSA-SECBINFHSA-N 0 1 224.254 2.919 20 30 BFEDMN C[C@H](CCNCCC#N)c1ccccc1 ZINC000043533288 344526841 /nfs/dbraw/zinc/52/68/41/344526841.db2.gz PUEPDBFOLGRERJ-GFCCVEGCSA-N 0 1 202.301 2.683 20 30 BFEDMN C=CCC1(NCc2nc(C)no2)CCCCC1 ZINC000625934361 344574265 /nfs/dbraw/zinc/57/42/65/344574265.db2.gz LEGRFVKDRGKCSJ-UHFFFAOYSA-N 0 1 235.331 2.747 20 30 BFEDMN C=CCCN1Cc2cccc(OC)c2C1 ZINC000626021778 344677304 /nfs/dbraw/zinc/67/73/04/344677304.db2.gz PNKOOLRHEKPOGM-UHFFFAOYSA-N 0 1 203.285 2.587 20 30 BFEDMN Cc1ccnc(CN2CCC[C@@H](CC#N)C2)c1 ZINC000259882003 344698986 /nfs/dbraw/zinc/69/89/86/344698986.db2.gz DILMQNLORPGBSI-ZDUSSCGKSA-N 0 1 229.327 2.516 20 30 BFEDMN C[C@H]1C[C@@H](c2ccccc2)CN1CCC#N ZINC000115553298 344711937 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C=CC[C@@H]1CC[C@@H](N[C@H](C)C(F)F)C1 ZINC000641792087 362726038 /nfs/dbraw/zinc/72/60/38/362726038.db2.gz RUFILGBYWFJFNS-OPRDCNLKSA-N 0 1 203.276 2.974 20 30 BFEDMN CC(C)N(C)Cc1cc(C#N)c(F)cc1F ZINC000669379467 537979584 /nfs/dbraw/zinc/97/95/84/537979584.db2.gz CTOBCEJUSWPFGH-UHFFFAOYSA-N 0 1 224.254 2.677 20 30 BFEDMN C=C(C)CN1CCO[C@H](CCc2ccccc2)C1 ZINC000186063276 346491049 /nfs/dbraw/zinc/49/10/49/346491049.db2.gz USQCVLTUAWWRLO-MRXNPFEDSA-N 0 1 245.366 2.896 20 30 BFEDMN N#Cc1ccc(CNCC2(F)CC2)cc1Cl ZINC000309568131 347106396 /nfs/dbraw/zinc/10/63/96/347106396.db2.gz LPRVCEWYWSPWNF-UHFFFAOYSA-N 0 1 238.693 2.803 20 30 BFEDMN C[C@@H]1[C@H](NCCC#N)C[C@@H]1c1ccccc1 ZINC000309788587 347161884 /nfs/dbraw/zinc/16/18/84/347161884.db2.gz OPQAPJORAIBCQS-FPMFFAJLSA-N 0 1 214.312 2.682 20 30 BFEDMN C[C@H](c1cccc(C#N)c1)N1CCC(C#N)CC1 ZINC000187665349 347262040 /nfs/dbraw/zinc/26/20/40/347262040.db2.gz NDGCHHKOOIYLDO-GFCCVEGCSA-N 0 1 239.322 2.855 20 30 BFEDMN C(#Cc1ccccc1)CN1CCCC2(CC2)C1 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C=C[C@@H]1CCCCN1C(=O)c1c(O)cccc1F ZINC000336157647 534552910 /nfs/dbraw/zinc/55/29/10/534552910.db2.gz VEJDTSNIKNDJGU-SNVBAGLBSA-N 0 1 249.285 2.712 20 30 BFEDMN C=C[C@H](C)NCc1nc(CCC)cs1 ZINC000308527828 534666790 /nfs/dbraw/zinc/66/67/90/534666790.db2.gz QZTQPAUFMBWPLG-VIFPVBQESA-N 0 1 210.346 2.760 20 30 BFEDMN C=CC[N@@H+](Cc1cccs1)[C@H](CC)C(=O)[O-] ZINC000263119811 534842226 /nfs/dbraw/zinc/84/22/26/534842226.db2.gz LYBIMBWAQXOXIZ-LLVKDONJSA-N 0 1 239.340 2.599 20 30 BFEDMN C=CCN1CCSC[C@H]1c1ccccc1 ZINC000115560769 534848872 /nfs/dbraw/zinc/84/88/72/534848872.db2.gz OPDVYRIAEJHATA-ZDUSSCGKSA-N 0 1 219.353 2.963 20 30 BFEDMN CC#CCNC1(c2ccc(Cl)cc2)CC1 ZINC000308988821 526382559 /nfs/dbraw/zinc/38/25/59/526382559.db2.gz KOTLTTHSQXNRFP-UHFFFAOYSA-N 0 1 219.715 2.942 20 30 BFEDMN C#CCN(Cc1cncs1)C1CCCCC1 ZINC000490897247 526911694 /nfs/dbraw/zinc/91/16/94/526911694.db2.gz AREHOYNWKKVDKS-UHFFFAOYSA-N 0 1 234.368 2.911 20 30 BFEDMN CCC(N)=NOCc1ccc(C(F)F)cc1 ZINC000274039455 535226710 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/nfs/dbraw/zinc/39/78/76/585397876.db2.gz HLWIAMMTGYZAAI-UHFFFAOYSA-N 0 1 244.294 2.606 20 30 BFEDMN CCC(=NNc1cnn(C)c1)c1cccc(F)c1 ZINC000761868077 585421182 /nfs/dbraw/zinc/42/11/82/585421182.db2.gz ZAOLHUAGVXAUPJ-UHFFFAOYSA-N 0 1 246.289 2.785 20 30 BFEDMN C#CCN(CC)Cc1ccc(OC)c(Cl)c1 ZINC000764282580 585463458 /nfs/dbraw/zinc/46/34/58/585463458.db2.gz KKXZHCCXIXJUQF-UHFFFAOYSA-N 0 1 237.730 2.804 20 30 BFEDMN CCCCCCCCC(=O)N1CC(N(C)C)C1 ZINC000765389663 585485295 /nfs/dbraw/zinc/48/52/95/585485295.db2.gz LVOJXLOEBDEDIL-UHFFFAOYSA-N 0 1 240.391 2.509 20 30 BFEDMN Cc1cc(C=NNc2ccccn2)ccc1C#N ZINC000766434284 585502627 /nfs/dbraw/zinc/50/26/27/585502627.db2.gz WQGIJMWFOCFVFJ-UHFFFAOYSA-N 0 1 236.278 2.708 20 30 BFEDMN C=CCN(CC=C)Cc1c(O)cccc1OC ZINC000768138552 585532883 /nfs/dbraw/zinc/53/28/83/585532883.db2.gz YZSRIFNQFFWYSZ-UHFFFAOYSA-N 0 1 233.311 2.575 20 30 BFEDMN CCCCNN=Cc1cc(Cl)cc(F)c1O ZINC000768361464 585536999 /nfs/dbraw/zinc/53/69/99/585536999.db2.gz RDWXRXICOVOJPJ-UHFFFAOYSA-N 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C#C[C@@H](NCc1ccc(C)c(C)c1)[C@@H]1CCCO1 ZINC000775340511 585676329 /nfs/dbraw/zinc/67/63/29/585676329.db2.gz GZDHWZDUAYKBIW-CVEARBPZSA-N 0 1 243.350 2.574 20 30 BFEDMN C#C[C@@H](NCc1cc(F)ccc1F)C(C)C ZINC000300991966 585706071 /nfs/dbraw/zinc/70/60/71/585706071.db2.gz VRZVHCKNLBDYTE-CYBMUJFWSA-N 0 1 223.266 2.712 20 30 BFEDMN CC(CN1CCCCCC1)=NNC1CCCC1 ZINC000777440424 585712203 /nfs/dbraw/zinc/71/22/03/585712203.db2.gz JDDQWMBEUGXGCQ-UHFFFAOYSA-N 0 1 237.391 2.771 20 30 BFEDMN C[C@H]1CN(C2CC2)CC1=NOC1CCCCC1 ZINC000777457244 585712776 /nfs/dbraw/zinc/71/27/76/585712776.db2.gz PIBYVGKNXZKNGP-NSHDSACASA-N 0 1 236.359 2.806 20 30 BFEDMN COc1ccc(NN=Cc2ccc(C)cc2)nc1 ZINC000780266800 585776019 /nfs/dbraw/zinc/77/60/19/585776019.db2.gz CEZCDVSZNTYKFZ-UHFFFAOYSA-N 0 1 241.294 2.845 20 30 BFEDMN COc1ccc(N=NCc2ccc(C)s2)nc1 ZINC000780269645 585776300 /nfs/dbraw/zinc/77/63/00/585776300.db2.gz UJNAVRDKXZHPGY-UHFFFAOYSA-N 0 1 247.323 2.906 20 30 BFEDMN C[C@@H](CC#N)N(C)C[C@@H]1CCc2ccccc21 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2.909 20 30 BFEDMN C=CCC[C@@H](N[C@H](CC)C(C)C)C(=O)OCC ZINC000449657410 388249840 /nfs/dbraw/zinc/24/98/40/388249840.db2.gz OZJWQCHAIZFKHZ-CHWSQXEVSA-N 0 1 241.375 2.909 20 30 BFEDMN C#CCN(Cc1ccc(C#N)o1)C1CCCCC1 ZINC000490899576 388258644 /nfs/dbraw/zinc/25/86/44/388258644.db2.gz PBTJYHBQZQMXOD-UHFFFAOYSA-N 0 1 242.322 2.919 20 30 BFEDMN C=C[C@H]1CCCCN1Cc1ccc(OC)nc1 ZINC000489408167 388211569 /nfs/dbraw/zinc/21/15/69/388211569.db2.gz QSLOVSDTZDHWEI-ZDUSSCGKSA-N 0 1 232.327 2.631 20 30 BFEDMN C=C[C@H]1CCCCN1Cc1cc(OC)cc(C)n1 ZINC000489407561 388212095 /nfs/dbraw/zinc/21/20/95/388212095.db2.gz QNRDSGZCUKKFEY-AWEZNQCLSA-N 0 1 246.354 2.939 20 30 BFEDMN C=C[C@@H]1CCCCN1Cc1cnc2ccccn12 ZINC000489489826 388218143 /nfs/dbraw/zinc/21/81/43/388218143.db2.gz AFPQQYDMTHPMCH-CYBMUJFWSA-N 0 1 241.338 2.875 20 30 BFEDMN C=C[C@@H]1OCC[C@H]1NCc1ccsc1Cl ZINC000449519855 388222937 /nfs/dbraw/zinc/22/29/37/388222937.db2.gz OCVVVBZZISIMMY-ZJUUUORDSA-N 0 1 243.759 2.835 20 30 BFEDMN C=CCC1(C[NH2+]Cc2n[nH]cc2C)CCCC1 ZINC000449606938 388240561 /nfs/dbraw/zinc/24/05/61/388240561.db2.gz UEHJZYQQDOLXQF-UHFFFAOYSA-N 0 1 233.359 2.944 20 30 BFEDMN C#CCn1ccc(CN(CC)CCCCC=C)n1 ZINC000491374306 388289646 /nfs/dbraw/zinc/28/96/46/388289646.db2.gz QWVOMUAMYLIDFZ-UHFFFAOYSA-N 0 1 245.370 2.695 20 30 BFEDMN C#C[C@@H](C)N(C)C[C@@]1(C)CC1(Cl)Cl ZINC000491568234 388303326 /nfs/dbraw/zinc/30/33/26/388303326.db2.gz PMCWLHBXAKEPBY-RKDXNWHRSA-N 0 1 220.143 2.524 20 30 BFEDMN C#C[C@@H](C)N(C)Cc1ccc(SC)c(OC)c1 ZINC000491624819 388305825 /nfs/dbraw/zinc/30/58/25/388305825.db2.gz JWCFEKWFTAAQCA-LLVKDONJSA-N 0 1 249.379 2.871 20 30 BFEDMN C#CCN(Cc1cc(C)ncn1)C1CCCCC1 ZINC000491713306 388314132 /nfs/dbraw/zinc/31/41/32/388314132.db2.gz JJTLEWQUQJWEFU-UHFFFAOYSA-N 0 1 243.354 2.553 20 30 BFEDMN C#C[C@@H](NCc1cncn1C(C)C)C(C)(C)C ZINC000491730981 388315559 /nfs/dbraw/zinc/31/55/59/388315559.db2.gz IEPYWOFZJJTJCR-CYBMUJFWSA-N 0 1 233.359 2.602 20 30 BFEDMN C#C[C@H](C)N(C)Cc1ccc(OCC)c(OC)c1 ZINC000491805847 388321727 /nfs/dbraw/zinc/32/17/27/388321727.db2.gz PLEOVOQLYHPYEP-LBPRGKRZSA-N 0 1 247.338 2.547 20 30 BFEDMN C#C[C@@H](C)N(C)Cc1ccccc1OC1CC1 ZINC000491821150 388324127 /nfs/dbraw/zinc/32/41/27/388324127.db2.gz ZSQWAADRSFKOLS-GFCCVEGCSA-N 0 1 229.323 2.681 20 30 BFEDMN C#CCN(Cc1cncc(F)c1)C1CCCCC1 ZINC000491096739 388269853 /nfs/dbraw/zinc/26/98/53/388269853.db2.gz VZHHWUVDXIYQDU-UHFFFAOYSA-N 0 1 246.329 2.989 20 30 BFEDMN COc1cc(C#N)ccc1CN1CC=C(C)CC1 ZINC000271077850 388371514 /nfs/dbraw/zinc/37/15/14/388371514.db2.gz XMGANVPKUWURBE-UHFFFAOYSA-N 0 1 242.322 2.719 20 30 BFEDMN C=CCC[N@@H+](Cc1ccccc1)C[C@@H](C)C(=O)[O-] ZINC000514608797 256681358 /nfs/dbraw/zinc/68/13/58/256681358.db2.gz AAJWBNHYMOZHIZ-CYBMUJFWSA-N 0 1 247.338 2.785 20 30 BFEDMN CN(CCC#N)C[C@@H]1CCCC(F)(F)C1 ZINC000336642419 388457102 /nfs/dbraw/zinc/45/71/02/388457102.db2.gz HOMNNKAAVMLWCN-SNVBAGLBSA-N 0 1 216.275 2.657 20 30 BFEDMN C#C[C@H](CC)NCc1cnc(CC(C)C)s1 ZINC000309936452 388469120 /nfs/dbraw/zinc/46/91/20/388469120.db2.gz ADSWEBGOATULCK-LLVKDONJSA-N 0 1 236.384 2.843 20 30 BFEDMN C/C(Cl)=C/CN1CCC(C)(C#N)CC1 ZINC000528440085 388526451 /nfs/dbraw/zinc/52/64/51/388526451.db2.gz QBUKLPPUWOAZAC-KMKOMSMNSA-N 0 1 212.724 2.755 20 30 BFEDMN Cc1nc(CN[C@@H]2CCC[C@@H](C#N)C2)sc1C ZINC000185844747 388591636 /nfs/dbraw/zinc/59/16/36/388591636.db2.gz YVGPKQUZTBIZSK-VXGBXAGGSA-N 0 1 249.383 2.932 20 30 BFEDMN C=CCN(C)Cc1cc2c(cc1OC)C[C@@H](C)O2 ZINC000548645276 388550966 /nfs/dbraw/zinc/55/09/66/388550966.db2.gz GVULQCZORULJSG-LLVKDONJSA-N 0 1 247.338 2.636 20 30 BFEDMN N#CC(C(=O)[C@@H]1CCCC12CC2)c1ccccn1 ZINC000528922325 388583722 /nfs/dbraw/zinc/58/37/22/388583722.db2.gz WAPLEPDFFBTICZ-NEPJUHHUSA-N 0 1 240.306 2.838 20 30 BFEDMN C=C(C)COCCNCc1c(F)cccc1F ZINC000125774813 388677331 /nfs/dbraw/zinc/67/73/31/388677331.db2.gz IWQPBLKELAEZRN-UHFFFAOYSA-N 0 1 241.281 2.647 20 30 BFEDMN C=C(C)COCCNCc1ccc(F)cc1F ZINC000125811954 388678124 /nfs/dbraw/zinc/67/81/24/388678124.db2.gz DHGUZHATGXRLBJ-UHFFFAOYSA-N 0 1 241.281 2.647 20 30 BFEDMN C=C(C)CN(CC)[C@@H](C)C(=O)N[C@H](C)CCC ZINC000125945214 388683660 /nfs/dbraw/zinc/68/36/60/388683660.db2.gz ZHOGMSOXLDQJDQ-OLZOCXBDSA-N 0 1 240.391 2.578 20 30 BFEDMN CC(C)(C)CN(CCC#N)CC[C@H]1CCCO1 ZINC000189371664 388631413 /nfs/dbraw/zinc/63/14/13/388631413.db2.gz ZUTNGJRBDFSROW-CYBMUJFWSA-N 0 1 238.375 2.817 20 30 BFEDMN CCO[C@@H]1C[C@@H]1N[C@@H](C)c1ccc(C#N)cc1F ZINC000515506701 388649224 /nfs/dbraw/zinc/64/92/24/388649224.db2.gz AULXBMKAEVXRLN-QCZZGDTMSA-N 0 1 248.301 2.525 20 30 BFEDMN CN(Cc1ccccc1C#N)[C@@H]1CC1(C)C ZINC000489441643 388725647 /nfs/dbraw/zinc/72/56/47/388725647.db2.gz UAGHCTFLPODGMP-CYBMUJFWSA-N 0 1 214.312 2.789 20 30 BFEDMN C=CCCN1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000088605772 388732546 /nfs/dbraw/zinc/73/25/46/388732546.db2.gz FDOZFRNKARUOAH-UHFFFAOYSA-N 0 1 232.283 2.529 20 30 BFEDMN C#C[C@H](CC)NCc1cc(F)c(F)c(F)c1 ZINC000229896449 388803169 /nfs/dbraw/zinc/80/31/69/388803169.db2.gz YXKRTGHPQZNSDG-SECBINFHSA-N 0 1 227.229 2.605 20 30 BFEDMN CC[C@H](NCCF)c1ccc(C#N)cc1 ZINC000281076570 388789262 /nfs/dbraw/zinc/78/92/62/388789262.db2.gz OREDFFKNHKEKLK-LBPRGKRZSA-N 0 1 206.264 2.568 20 30 BFEDMN CC#CCN1CC[C@H](Oc2ccc(Cl)cc2)C1 ZINC000555686116 388860751 /nfs/dbraw/zinc/86/07/51/388860751.db2.gz APLUGTOBMCWTNV-AWEZNQCLSA-N 0 1 249.741 2.816 20 30 BFEDMN CC(C)n1cc(CN2CCC(CC#N)CC2)cn1 ZINC000541919185 388877448 /nfs/dbraw/zinc/87/74/48/388877448.db2.gz VWJIBHOPYFYBRV-UHFFFAOYSA-N 0 1 246.358 2.590 20 30 BFEDMN CC(C)(CC#N)CNCc1ccc(F)cc1F ZINC000565407961 388941464 /nfs/dbraw/zinc/94/14/64/388941464.db2.gz TUTOLJDZGSMITH-UHFFFAOYSA-N 0 1 238.281 2.994 20 30 BFEDMN C=CCCCCN1CCC(=O)CC12CCC2 ZINC000565606215 388956753 /nfs/dbraw/zinc/95/67/53/388956753.db2.gz HHLBNWUTCCGDJA-UHFFFAOYSA-N 0 1 221.344 2.930 20 30 BFEDMN C=CCCCC[N@H+]1CCC(=O)CC12CCC2 ZINC000565606215 388956751 /nfs/dbraw/zinc/95/67/51/388956751.db2.gz HHLBNWUTCCGDJA-UHFFFAOYSA-N 0 1 221.344 2.930 20 30 BFEDMN C=CCOCCC[N@H+]1CCC(F)(F)[C@@H](C)C1 ZINC000352027345 134043718 /nfs/dbraw/zinc/04/37/18/134043718.db2.gz KJOCRXBRGAAUAE-NSHDSACASA-N 0 1 233.302 2.556 20 30 BFEDMN C[C@H](C#N)C[N@@H+](C)C[C@H]1C[C@@H]1c1ccccc1 ZINC000352096183 134062629 /nfs/dbraw/zinc/06/26/29/134062629.db2.gz DBFQPRCQTLJKMO-BPLDGKMQSA-N 0 1 228.339 2.882 20 30 BFEDMN C[C@H](C#N)CN(C)C[C@H]1C[C@@H]1c1ccccc1 ZINC000352096183 134062630 /nfs/dbraw/zinc/06/26/30/134062630.db2.gz DBFQPRCQTLJKMO-BPLDGKMQSA-N 0 1 228.339 2.882 20 30 BFEDMN C[C@@H]1C[C@H](N[C@H]2CCC[C@@H](C#N)C2)c2nccn21 ZINC000333504841 134112711 /nfs/dbraw/zinc/11/27/11/134112711.db2.gz DCVULCCBIZGDDN-NDBYEHHHSA-N 0 1 244.342 2.561 20 30 BFEDMN N#Cc1ccc(CN2CC[C@H]2C2CC2)c(F)c1 ZINC000336216084 134136463 /nfs/dbraw/zinc/13/64/63/134136463.db2.gz APKUWPDLMBBJTQ-AWEZNQCLSA-N 0 1 230.286 2.682 20 30 BFEDMN Cc1ccoc1CN(C)[C@H]1CC[C@H](C#N)C1 ZINC000336627293 134152293 /nfs/dbraw/zinc/15/22/93/134152293.db2.gz SVXAKRCIYJIHNX-RYUDHWBXSA-N 0 1 218.300 2.712 20 30 BFEDMN CCC1(C)CCN(C[C@H](C#N)CCC#N)CC1 ZINC000352790782 134152822 /nfs/dbraw/zinc/15/28/22/134152822.db2.gz VUGJDMUDXOZNPO-ZDUSSCGKSA-N 0 1 233.359 2.942 20 30 BFEDMN C[C@@H](C#N)CN[C@@H]1Cc2ccc(Cl)cc2C1 ZINC000168086560 134156133 /nfs/dbraw/zinc/15/61/33/134156133.db2.gz HABRXWWSBXYYHQ-TVQRCGJNSA-N 0 1 234.730 2.556 20 30 BFEDMN CCN(CCC#N)CCCc1ccc(C)nc1 ZINC000353386384 134163579 /nfs/dbraw/zinc/16/35/79/134163579.db2.gz XKCCJRPGFIEBTD-UHFFFAOYSA-N 0 1 231.343 2.558 20 30 BFEDMN C=CCCN1CCC[C@@H]1c1cc(C)on1 ZINC000363056207 134215069 /nfs/dbraw/zinc/21/50/69/134215069.db2.gz VEHIPCJWNMNJNO-GFCCVEGCSA-N 0 1 206.289 2.696 20 30 BFEDMN N#CCCCN1CCC(F)(c2cccnc2)CC1 ZINC000375334102 134239097 /nfs/dbraw/zinc/23/90/97/134239097.db2.gz BOTNZGVVMRJDSD-UHFFFAOYSA-N 0 1 247.317 2.646 20 30 BFEDMN C[C@@H]1CCCN(C[C@H](C#N)CCC#N)CC1 ZINC000171988666 134263987 /nfs/dbraw/zinc/26/39/87/134263987.db2.gz LOOMCFUWAXPKEP-OLZOCXBDSA-N 0 1 219.332 2.552 20 30 BFEDMN N#CCC[C@H](C#N)CN1CCC2(CCCC2)C1 ZINC000174269112 134279870 /nfs/dbraw/zinc/27/98/70/134279870.db2.gz WYFFLUMHXWUNNU-CYBMUJFWSA-N 0 1 231.343 2.696 20 30 BFEDMN CC#CCN(CCC(F)(F)F)CC1CC1 ZINC000177166255 134295823 /nfs/dbraw/zinc/29/58/23/134295823.db2.gz LVIJORSHQKRIJX-UHFFFAOYSA-N 0 1 219.250 2.674 20 30 BFEDMN C[C@@H]1CCN(Cc2cccc(C#N)c2F)C1 ZINC000223528338 134340604 /nfs/dbraw/zinc/34/06/04/134340604.db2.gz BCZPLGGTMMQUKO-SNVBAGLBSA-N 0 1 218.275 2.539 20 30 BFEDMN C[C@@H](N[C@@H](C)c1ccc(C#N)cc1)c1cn[nH]c1 ZINC000224761604 134350262 /nfs/dbraw/zinc/35/02/62/134350262.db2.gz ROCJXHODBDWLCB-WDEREUQCSA-N 0 1 240.310 2.693 20 30 BFEDMN C[C@@H](N[C@H](C)c1ccc(C#N)cc1)c1cn[nH]c1 ZINC000224761688 134350315 /nfs/dbraw/zinc/35/03/15/134350315.db2.gz ROCJXHODBDWLCB-GHMZBOCLSA-N 0 1 240.310 2.693 20 30 BFEDMN CC[C@H](CC#N)N[C@H]1CS[C@@H](C(C)C)C1 ZINC000336763995 134954137 /nfs/dbraw/zinc/95/41/37/134954137.db2.gz PMMILLIWFXTZGT-IJLUTSLNSA-N 0 1 226.389 2.798 20 30 BFEDMN C[C@H](N[C@H]1CC[C@@H](C#N)C1)c1ccncc1F 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135183624 /nfs/dbraw/zinc/18/36/24/135183624.db2.gz HPGIRSJDYAARGA-MWLCHTKSSA-N 0 1 244.260 2.873 20 30 BFEDMN N#C[C@@H]1CC[C@@H](N2CC=C(C(F)(F)F)CC2)C1 ZINC000293740961 135183626 /nfs/dbraw/zinc/18/36/26/135183626.db2.gz HPGIRSJDYAARGA-MWLCHTKSSA-N 0 1 244.260 2.873 20 30 BFEDMN C=CCN1CCN(C/C=C/c2ccccc2)CC1 ZINC000045910552 135228264 /nfs/dbraw/zinc/22/82/64/135228264.db2.gz FHWMVNCRNSVUOI-RMKNXTFCSA-N 0 1 242.366 2.503 20 30 BFEDMN C=CC[N@@H+](CC1CCCCC1)[C@@H](C)C(=O)[O-] ZINC000261591460 135231693 /nfs/dbraw/zinc/23/16/93/135231693.db2.gz VKMGRQICTLFVBB-NSHDSACASA-N 0 1 225.332 2.528 20 30 BFEDMN C[C@@H]1C[C@@H]1c1ccc(CNCCCC#N)o1 ZINC000273085638 135365488 /nfs/dbraw/zinc/36/54/88/135365488.db2.gz RQRHSBIEFOEYLS-PWSUYJOCSA-N 0 1 218.300 2.796 20 30 BFEDMN CCc1ccc([C@@H](C)NCCCC#N)o1 ZINC000273265558 135365724 /nfs/dbraw/zinc/36/57/24/135365724.db2.gz NTKJNTGPFZAMCC-SNVBAGLBSA-N 0 1 206.289 2.796 20 30 BFEDMN C[C@H](C#N)CN(C)CCCOCc1ccccc1 ZINC000273176007 135366162 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383829250 /nfs/dbraw/zinc/82/92/50/383829250.db2.gz BTWAJUBZCBVCFJ-LLVKDONJSA-N 0 1 247.342 2.882 20 30 BFEDMN C=C(C)CN1CCc2c(F)cccc2C1 ZINC000152825138 384052763 /nfs/dbraw/zinc/05/27/63/384052763.db2.gz UZJNZTXNEZRZDD-UHFFFAOYSA-N 0 1 205.276 2.760 20 30 BFEDMN C[C@H]1c2cccn2CCN1CCCCC#N ZINC000070975804 384144581 /nfs/dbraw/zinc/14/45/81/384144581.db2.gz GDYVDOIMPPAIPN-LBPRGKRZSA-N 0 1 217.316 2.559 20 30 BFEDMN C=CCN[C@](C)(CC)c1nc(C)cs1 ZINC000173938216 384281779 /nfs/dbraw/zinc/28/17/79/384281779.db2.gz LHUKYQBCXJUQGK-LLVKDONJSA-N 0 1 210.346 2.852 20 30 BFEDMN C[C@H]1CCN(C[C@H](C#N)CCC#N)CC12CCC2 ZINC000367478923 384285663 /nfs/dbraw/zinc/28/56/63/384285663.db2.gz QSOGMFNTPKUSMG-KBPBESRZSA-N 0 1 245.370 2.942 20 30 BFEDMN N#C[C@@H]1CC[C@@H](NCc2ccc(Cl)cn2)C1 ZINC000335620188 384396777 /nfs/dbraw/zinc/39/67/77/384396777.db2.gz JLMBWUFDQWQYFN-MWLCHTKSSA-N 0 1 235.718 2.517 20 30 BFEDMN N#C[C@H]1CC[C@H](NCc2ccc(Cl)cn2)C1 ZINC000335620189 384397792 /nfs/dbraw/zinc/39/77/92/384397792.db2.gz JLMBWUFDQWQYFN-ONGXEEELSA-N 0 1 235.718 2.517 20 30 BFEDMN CC[C@@H](CC#N)NCc1cccc2[nH]ccc21 ZINC000080354732 384547552 /nfs/dbraw/zinc/54/75/52/384547552.db2.gz PHWSZGBAEJIHIE-LBPRGKRZSA-N 0 1 227.311 2.950 20 30 BFEDMN Cc1cc(OCc2nc(C#N)cs2)cc(C)n1 ZINC000561228025 384577288 /nfs/dbraw/zinc/57/72/88/384577288.db2.gz OZUZQASMHJYWNM-UHFFFAOYSA-N 0 1 245.307 2.606 20 30 BFEDMN C#C[C@@H](C)N(C)Cc1cnc(-c2ccccc2)[nH]1 ZINC000491778848 384673515 /nfs/dbraw/zinc/67/35/15/384673515.db2.gz YTDGIJLUELTXDA-GFCCVEGCSA-N 0 1 239.322 2.530 20 30 BFEDMN N#CCSCCCN1Cc2ccccc2C1 ZINC000173889178 384731137 /nfs/dbraw/zinc/73/11/37/384731137.db2.gz RQBFIHYFGAGRAL-UHFFFAOYSA-N 0 1 232.352 2.649 20 30 BFEDMN C=C(CN[C@H]1CCn2ccnc21)c1ccccc1 ZINC000297537859 384834168 /nfs/dbraw/zinc/83/41/68/384834168.db2.gz DWWNKLIQZDSFOD-AWEZNQCLSA-N 0 1 239.322 2.631 20 30 BFEDMN C#CCN1CCC(F)(c2ccccc2)CC1 ZINC000491450438 384876120 /nfs/dbraw/zinc/87/61/20/384876120.db2.gz AITHNNHCRFBOOD-UHFFFAOYSA-N 0 1 217.287 2.580 20 30 BFEDMN C=CCCC[C@@H](C)Nc1ncnc2[nH]cnc21 ZINC000302018531 384952378 /nfs/dbraw/zinc/95/23/78/384952378.db2.gz MTJRZMMAPMQTBK-SECBINFHSA-N 0 1 231.303 2.510 20 30 BFEDMN C#C[C@@H](C)[N@@H+](C)CCCOCc1ccccc1 ZINC000491464491 384935601 /nfs/dbraw/zinc/93/56/01/384935601.db2.gz RETBYGQQECXIEM-CQSZACIVSA-N 0 1 231.339 2.547 20 30 BFEDMN C=CC1CCN(Cc2ccn(C(C)C)n2)CC1 ZINC000172015423 384943312 /nfs/dbraw/zinc/94/33/12/384943312.db2.gz JYGSOQBLVSNJIB-UHFFFAOYSA-N 0 1 233.359 2.862 20 30 BFEDMN CCCc1nc(CON=C(N)C(C)C)cs1 ZINC000128631772 385056977 /nfs/dbraw/zinc/05/69/77/385056977.db2.gz VOJXCGAZFIITBP-UHFFFAOYSA-N 0 1 241.360 2.540 20 30 BFEDMN CN(CCC(C)(C)C#N)CCC(F)(F)F ZINC000088420164 385112125 /nfs/dbraw/zinc/11/21/25/385112125.db2.gz AYXMRDYQTOAHNZ-UHFFFAOYSA-N 0 1 222.254 2.810 20 30 BFEDMN C=CCOCCN[C@H](C)c1ccncc1Cl ZINC000643348415 385166493 /nfs/dbraw/zinc/16/64/93/385166493.db2.gz FTFWQGQUGGUFSM-SNVBAGLBSA-N 0 1 240.734 2.588 20 30 BFEDMN Cc1ccc2c(c1)[C@H](N[C@H]1CC[C@H](C#N)C1)CO2 ZINC000559784263 385177959 /nfs/dbraw/zinc/17/79/59/385177959.db2.gz WOPIZJZNDFHNAB-SGMGOOAPSA-N 0 1 242.322 2.710 20 30 BFEDMN C=CCC[C@H](NCC(C)(F)F)C1CC1 ZINC000378865150 385544502 /nfs/dbraw/zinc/54/45/02/385544502.db2.gz YRMKVKRLMZSXES-JTQLQIEISA-N 0 1 203.276 2.976 20 30 BFEDMN CC#CCN(C)[C@@H]1C[C@H]1c1cccc(F)c1 ZINC000411767862 385607499 /nfs/dbraw/zinc/60/74/99/385607499.db2.gz GKINCYKBLZCCOR-UONOGXRCSA-N 0 1 217.287 2.637 20 30 BFEDMN Cc1csc([C@H](C)N[C@H]2CC[C@@H](C#N)C2)n1 ZINC000309541587 385674245 /nfs/dbraw/zinc/67/42/45/385674245.db2.gz FYWWVTIOVNLEJE-AXFHLTTASA-N 0 1 235.356 2.794 20 30 BFEDMN COc1cccc2c1CN(C[C@H](C)CCC#N)C2 ZINC000602723678 385818287 /nfs/dbraw/zinc/81/82/87/385818287.db2.gz HONVKOSBAIRDJY-GFCCVEGCSA-N 0 1 244.338 2.951 20 30 BFEDMN C=C[C@](C)(CC)c1nc([C@H](N)CC(C)C)no1 ZINC000414609986 385940393 /nfs/dbraw/zinc/94/03/93/385940393.db2.gz AGYFMOBPFCNJSV-ZWNOBZJWSA-N 0 1 237.347 2.969 20 30 BFEDMN N#Cc1ccc(F)c(CN2C3CCC2CC3)c1 ZINC000398886795 386064079 /nfs/dbraw/zinc/06/40/79/386064079.db2.gz GOLQSAPLDHPIPW-UHFFFAOYSA-N 0 1 230.286 2.824 20 30 BFEDMN C=C(Cl)CN[C@H](C)c1cc(OC)ccc1O ZINC000164631881 386156052 /nfs/dbraw/zinc/15/60/52/386156052.db2.gz VHBPBLNRPYCHOF-SECBINFHSA-N 0 1 241.718 2.804 20 30 BFEDMN C=CCCC[C@@H](C)NC(=O)c1[nH]nc(C)c1C ZINC000343245347 386579796 /nfs/dbraw/zinc/57/97/96/386579796.db2.gz FQMWZOUIHYTXNM-SECBINFHSA-N 0 1 235.331 2.501 20 30 BFEDMN C=CCCC[N@@H+]1CCc2ccc(C(=O)[O-])cc2C1 ZINC000212035849 386537097 /nfs/dbraw/zinc/53/70/97/386537097.db2.gz CKIVKSCVJLYJJZ-UHFFFAOYSA-N 0 1 245.322 2.709 20 30 BFEDMN O=C(N[C@H]1CCCc2cn[nH]c21)[C@H]1C[C@@H]1C1CC1 ZINC000328904516 386637135 /nfs/dbraw/zinc/63/71/35/386637135.db2.gz ADHVFXPWCWIJBM-WOPDTQHZSA-N 0 1 245.326 2.790 20 30 BFEDMN CCCC1(C(=O)N[C@@H]2CCc3nc[nH]c3C2)CC1 ZINC000328951106 386650001 /nfs/dbraw/zinc/65/00/01/386650001.db2.gz NNPOGKBWDHKQIR-SNVBAGLBSA-N 0 1 247.342 2.804 20 30 BFEDMN C=CCN(C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000050508051 386669978 /nfs/dbraw/zinc/66/99/78/386669978.db2.gz DKFMCZNVABICKL-SNVBAGLBSA-N 0 1 220.272 2.774 20 30 BFEDMN C=C(C)CN(CC)Cc1ccnn1CC(C)C ZINC000647999026 386736494 /nfs/dbraw/zinc/73/64/94/386736494.db2.gz WCAORGHITNCHPC-UHFFFAOYSA-N 0 1 235.375 2.937 20 30 BFEDMN CC[C@@H]1CN(CCC(C)(C)C#N)C[C@@H](CC)O1 ZINC000398453598 386823442 /nfs/dbraw/zinc/82/34/42/386823442.db2.gz IGSHIWFOSLLCQT-CHWSQXEVSA-N 0 1 238.375 2.816 20 30 BFEDMN CC#CCCNCc1c(Cl)cccc1OC ZINC000125504768 386837177 /nfs/dbraw/zinc/83/71/77/386837177.db2.gz BTJDZWIPIGXCJF-UHFFFAOYSA-N 0 1 237.730 2.852 20 30 BFEDMN C=CCCCCCN(C)Cc1cncnc1OC ZINC000648009582 386925936 /nfs/dbraw/zinc/92/59/36/386925936.db2.gz NSGYFFBJRVRFQI-UHFFFAOYSA-N 0 1 249.358 2.663 20 30 BFEDMN N#CCCN[C@H]1C[C@H](c2cccc(F)c2)C1 ZINC000514597371 387007673 /nfs/dbraw/zinc/00/76/73/387007673.db2.gz MLZSCBFJTSDIAX-AULYBMBSSA-N 0 1 218.275 2.575 20 30 BFEDMN N#Cc1ccc(CN2CCCC3(CC3)C2)s1 ZINC000186605999 387019715 /nfs/dbraw/zinc/01/97/15/387019715.db2.gz SDBODDZXBJUOQW-UHFFFAOYSA-N 0 1 232.352 2.996 20 30 BFEDMN Cc1ccc(CCN2CCC(F)(C#N)CC2)cc1 ZINC000352485140 387247080 /nfs/dbraw/zinc/24/70/80/387247080.db2.gz YEDPROCWKLGVIE-UHFFFAOYSA-N 0 1 246.329 2.865 20 30 BFEDMN C=CCCC[N@H+](C)[C@@H](C(=O)[O-])c1ccsc1 ZINC000514865827 387297922 /nfs/dbraw/zinc/29/79/22/387297922.db2.gz DEZOZIRTBUZWED-LLVKDONJSA-N 0 1 239.340 2.772 20 30 BFEDMN C=C1CCN(Cc2scnc2C)CC1 ZINC000271147510 387440096 /nfs/dbraw/zinc/44/00/96/387440096.db2.gz BJYIXRFTZCZEHP-UHFFFAOYSA-N 0 1 208.330 2.604 20 30 BFEDMN C=CCCC[C@H](C)[N@H+]1CC[C@@H](C(=O)[O-])[C@@H]1C ZINC000516077167 387455757 /nfs/dbraw/zinc/45/57/57/387455757.db2.gz YHHOMOBOGOWRDP-SDDRHHMPSA-N 0 1 225.332 2.526 20 30 BFEDMN CC#CCN1CCc2sccc2[C@H]1C ZINC000266023285 387402009 /nfs/dbraw/zinc/40/20/09/387402009.db2.gz QCRZZFPIZDASGB-SNVBAGLBSA-N 0 1 205.326 2.691 20 30 BFEDMN C=C1CCN(Cc2cnccc2C)CC1 ZINC000269506950 387420789 /nfs/dbraw/zinc/42/07/89/387420789.db2.gz ZHRWCYVRWQHXEI-UHFFFAOYSA-N 0 1 202.301 2.542 20 30 BFEDMN CC[C@H]1CCN1Cc1ccc(OC)c(C#N)c1 ZINC000292345635 387496889 /nfs/dbraw/zinc/49/68/89/387496889.db2.gz HCDXPHQSVNLLIQ-ZDUSSCGKSA-N 0 1 230.311 2.551 20 30 BFEDMN C=C[C@@](C)(CC)C(=O)N[C@H]1CCCc2cn[nH]c21 ZINC000275962700 387515232 /nfs/dbraw/zinc/51/52/32/387515232.db2.gz INAQQRVYWSZMOM-FZMZJTMJSA-N 0 1 247.342 2.506 20 30 BFEDMN C=C(C)CN(CC)Cc1ccc(F)cn1 ZINC000276351586 387522556 /nfs/dbraw/zinc/52/25/56/387522556.db2.gz KNVSNMZRMNEOOS-UHFFFAOYSA-N 0 1 208.280 2.619 20 30 BFEDMN C=C(C)CCN[C@H](CO)c1c(F)cccc1F ZINC000274797763 387491400 /nfs/dbraw/zinc/49/14/00/387491400.db2.gz DLDIGCYAMSWTCC-GFCCVEGCSA-N 0 1 241.281 2.554 20 30 BFEDMN CC(C)n1nccc1CN1CCC(CC#N)CC1 ZINC000527526659 387596659 /nfs/dbraw/zinc/59/66/59/387596659.db2.gz JREZNIHLDDMBDY-UHFFFAOYSA-N 0 1 246.358 2.590 20 30 BFEDMN CCCc1nc(C)c(CN[C@H]2CC[C@H](C#N)C2)o1 ZINC000426350684 387558624 /nfs/dbraw/zinc/55/86/24/387558624.db2.gz YBBYEJWCTTUFHS-RYUDHWBXSA-N 0 1 247.342 2.717 20 30 BFEDMN CCC(CC)CN(CCC#N)C[C@@H](O)C(C)C ZINC000432835381 387832955 /nfs/dbraw/zinc/83/29/55/387832955.db2.gz OCFGZSLMIIAEQT-CQSZACIVSA-N 0 1 240.391 2.655 20 30 BFEDMN C=CC[N@@H+](Cc1cccs1)C[C@@H](O)C(C)C ZINC000432925680 387842019 /nfs/dbraw/zinc/84/20/19/387842019.db2.gz SYXHVEIJDGORMG-CYBMUJFWSA-N 0 1 239.384 2.753 20 30 BFEDMN C[C@H](N[C@H]1CCC[C@@H](C#N)C1)c1ncccc1F ZINC000528034990 387818568 /nfs/dbraw/zinc/81/85/68/387818568.db2.gz CLKTUASUZPAAEY-TUAOUCFPSA-N 0 1 247.317 2.954 20 30 BFEDMN C=C(C)CN(CC)Cc1cc(CO)ccc1F ZINC000528345726 387903998 /nfs/dbraw/zinc/90/39/98/387903998.db2.gz LULDTPYTKWBANX-UHFFFAOYSA-N 0 1 237.318 2.716 20 30 BFEDMN CC(C)[C@@H]1CCCN(C[C@H](C#N)CCC#N)C1 ZINC000444765258 387917625 /nfs/dbraw/zinc/91/76/25/387917625.db2.gz DFYDQGUEGLKWDV-UONOGXRCSA-N 0 1 233.359 2.798 20 30 BFEDMN C=CCN(CC[C@@H](C)O)Cc1ccccc1F ZINC000438981574 387969604 /nfs/dbraw/zinc/96/96/04/387969604.db2.gz BWCZBOLKAJXNHH-GFCCVEGCSA-N 0 1 237.318 2.585 20 30 BFEDMN C=CCN(CCOC)Cc1csc(C)c1 ZINC000449282578 388167544 /nfs/dbraw/zinc/16/75/44/388167544.db2.gz HWBUZVCABWXREZ-UHFFFAOYSA-N 0 1 225.357 2.691 20 30 BFEDMN C=CCCC(=O)Nc1nc2ccc(F)cc2[nH]1 ZINC000488903880 388199088 /nfs/dbraw/zinc/19/90/88/388199088.db2.gz AZSVQKAAQZUVBJ-UHFFFAOYSA-N 0 1 233.246 2.607 20 30 BFEDMN C=CCCCCCN1CC[C@H](C)[S@](=O)CC1 ZINC000488984044 388201384 /nfs/dbraw/zinc/20/13/84/388201384.db2.gz RVBDZROATGYTEF-XJKSGUPXSA-N 0 1 243.416 2.576 20 30 BFEDMN C=C[C@H]1CCCCN1CCOCC(F)(F)F ZINC000489471972 388217091 /nfs/dbraw/zinc/21/70/91/388217091.db2.gz GBXKFAZHVLQSKO-JTQLQIEISA-N 0 1 237.265 2.606 20 30 BFEDMN C#CCN1CCC(c2ccccc2F)CC1 ZINC000490670056 388247127 /nfs/dbraw/zinc/24/71/27/388247127.db2.gz JSBNQZDVBXGGAH-UHFFFAOYSA-N 0 1 217.287 2.638 20 30 BFEDMN C=C1CCN(CCOc2ccccc2OC)CC1 ZINC000341989824 256631470 /nfs/dbraw/zinc/63/14/70/256631470.db2.gz APBRVNINRSHEDX-UHFFFAOYSA-N 0 1 247.338 2.726 20 30 BFEDMN C#C[C@@H](N[C@@H]1CCCSC1)c1ccc(F)cc1 ZINC000491497662 388299274 /nfs/dbraw/zinc/29/92/74/388299274.db2.gz ZDHBSLVHHAZNCI-ZIAGYGMSSA-N 0 1 249.354 2.985 20 30 BFEDMN C#C[C@H](C)N(C)Cc1ccc(OCC)c(F)c1 ZINC000491622198 388305667 /nfs/dbraw/zinc/30/56/67/388305667.db2.gz FAFJDPPYJJGBOA-NSHDSACASA-N 0 1 235.302 2.678 20 30 BFEDMN C#C[C@@H](C)N(C)Cc1ccccc1OCC ZINC000491628150 388306051 /nfs/dbraw/zinc/30/60/51/388306051.db2.gz LHRZDRVMODKEAP-GFCCVEGCSA-N 0 1 217.312 2.539 20 30 BFEDMN C#CC(C)(C)N(C)Cc1cc(C)nc(Cl)c1 ZINC000491665624 388309562 /nfs/dbraw/zinc/30/95/62/388309562.db2.gz GJQLLXFJAVDQMG-UHFFFAOYSA-N 0 1 236.746 2.887 20 30 BFEDMN C#C[C@@H](N[C@H]1CCCOC1)c1ccc(Cl)cc1 ZINC000491699492 388312234 /nfs/dbraw/zinc/31/22/34/388312234.db2.gz BLTQOYXCBHAKOG-UONOGXRCSA-N 0 1 249.741 2.783 20 30 BFEDMN C#C[C@@H](NCc1cnn(CC(C)C)c1)C(C)(C)C ZINC000491703348 388312915 /nfs/dbraw/zinc/31/29/15/388312915.db2.gz WWJNPLGGTLRGCZ-CQSZACIVSA-N 0 1 247.386 2.677 20 30 BFEDMN C#C[C@@H](NC1CC(OCC)C1)c1ccc(F)cc1 ZINC000491783656 388320705 /nfs/dbraw/zinc/32/07/05/388320705.db2.gz RBHOTNITJUUYRV-YMAMQOFZSA-N 0 1 247.313 2.657 20 30 BFEDMN C#C[C@@H](C)N(C)Cc1ccc(OCC)c(OC)c1 ZINC000491805845 388321943 /nfs/dbraw/zinc/32/19/43/388321943.db2.gz PLEOVOQLYHPYEP-GFCCVEGCSA-N 0 1 247.338 2.547 20 30 BFEDMN C#CC(C)(C)N(C)C[C@H](C)C(F)(F)F ZINC000491072369 388268079 /nfs/dbraw/zinc/26/80/79/388268079.db2.gz RQFVCFSASJREHZ-QMMMGPOBSA-N 0 1 207.239 2.528 20 30 BFEDMN Cc1ccc(CNCC(C)(C)C#N)cc1 ZINC000164672046 388396236 /nfs/dbraw/zinc/39/62/36/388396236.db2.gz MKCABFCREZSZBH-UHFFFAOYSA-N 0 1 202.301 2.634 20 30 BFEDMN C#C[C@H](NCc1ccc(C)cn1)C(C)(C)C ZINC000309721465 388462194 /nfs/dbraw/zinc/46/21/94/388462194.db2.gz WCZAZCVPETYSTA-ZDUSSCGKSA-N 0 1 216.328 2.528 20 30 BFEDMN C=C(C)CN(CC)[C@@H](C)C(=O)NC(C)(C)CC ZINC000125945867 388683361 /nfs/dbraw/zinc/68/33/61/388683361.db2.gz YZNWCRNILBRKNP-LBPRGKRZSA-N 0 1 240.391 2.578 20 30 BFEDMN C[C@@H](NCc1cccc(C#N)c1)c1cccnc1 ZINC000011049071 388697539 /nfs/dbraw/zinc/69/75/39/388697539.db2.gz VJPYXVCHYTUMEM-GFCCVEGCSA-N 0 1 237.306 2.804 20 30 BFEDMN C[C@@H]1C[C@@H](C)N(Cc2cccc(F)c2C#N)C1 ZINC000428223604 388719988 /nfs/dbraw/zinc/71/99/88/388719988.db2.gz YLUQJOUKASFXJJ-GHMZBOCLSA-N 0 1 232.302 2.928 20 30 BFEDMN CC1(C)CCC[N@H+]1Cc1cc(C#N)cs1 ZINC000127276096 388720348 /nfs/dbraw/zinc/72/03/48/388720348.db2.gz QMNFQLGIJLGYHT-UHFFFAOYSA-N 0 1 220.341 2.994 20 30 BFEDMN CO[C@H]1CCN(Cc2ccccc2C#N)[C@H](C)C1 ZINC000281752490 388806882 /nfs/dbraw/zinc/80/68/82/388806882.db2.gz REJCNEXJLUQMET-DOMZBBRYSA-N 0 1 244.338 2.558 20 30 BFEDMN COc1cc(CN2CC=C(C)CC2)ccc1C#N ZINC000282352670 388815026 /nfs/dbraw/zinc/81/50/26/388815026.db2.gz PILHCXFZDOMWAF-UHFFFAOYSA-N 0 1 242.322 2.719 20 30 BFEDMN CC#CCN(C)CCSc1ccc(F)cc1 ZINC000555750944 388859742 /nfs/dbraw/zinc/85/97/42/388859742.db2.gz LBGFLRAJGZUOMM-UHFFFAOYSA-N 0 1 237.343 2.873 20 30 BFEDMN Cc1ncc(CNCc2ccc(C#N)cc2)s1 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QDXXBXXKNJGEQZ-HNNXBMFYSA-N 0 1 244.338 2.754 20 30 BFEDMN C=C(C)CN(C)Cc1cnc2cc(C)ccn12 ZINC000181052476 134333114 /nfs/dbraw/zinc/33/31/14/134333114.db2.gz SCCXSXWQXSCRAC-UHFFFAOYSA-N 0 1 229.327 2.651 20 30 BFEDMN C=C(C)CN(C)CCOc1ccccc1C(C)=O ZINC000181299281 134335091 /nfs/dbraw/zinc/33/50/91/134335091.db2.gz KDRMFJILACKCCR-UHFFFAOYSA-N 0 1 247.338 2.776 20 30 BFEDMN CC(C)[C@@H](CC(F)(F)F)NCC1(C#N)CC1 ZINC000336656575 134890493 /nfs/dbraw/zinc/89/04/93/134890493.db2.gz IBVHZBWMEYSGJV-SECBINFHSA-N 0 1 234.265 2.857 20 30 BFEDMN C=CCCn1[nH]c(C(C)(C)C)c(CCC#N)c1=O ZINC000339028590 135052744 /nfs/dbraw/zinc/05/27/44/135052744.db2.gz LUOGBPHSYMKKKE-UHFFFAOYSA-N 0 1 247.342 2.918 20 30 BFEDMN N#CCC[C@@H](C#N)CN1CC[C@H](CC2CC2)C1 ZINC000339685315 135077388 /nfs/dbraw/zinc/07/73/88/135077388.db2.gz YOAOLQPRFJIEHT-KGLIPLIRSA-N 0 1 231.343 2.552 20 30 BFEDMN Cc1occc1CN(C)[C@@H]1CC[C@@H](C#N)C1 ZINC000293558091 135181320 /nfs/dbraw/zinc/18/13/20/135181320.db2.gz RTURWMNOILUDSU-DGCLKSJQSA-N 0 1 218.300 2.712 20 30 BFEDMN C#CCN(Cc1ccc(F)cc1)[C@@H](C)CCC#N ZINC000298061912 135197305 /nfs/dbraw/zinc/19/73/05/135197305.db2.gz IUZBESQMEQICDU-ZDUSSCGKSA-N 0 1 244.313 2.953 20 30 BFEDMN C[C@@H](CCC#N)N1CCc2ccc(F)cc2C1 ZINC000298041252 135197990 /nfs/dbraw/zinc/19/79/90/135197990.db2.gz CWDQRHYKIGYITE-NSHDSACASA-N 0 1 232.302 2.876 20 30 BFEDMN C[C@H](NCCC#N)C(C)(C)c1ccccc1 ZINC000299615752 135204910 /nfs/dbraw/zinc/20/49/10/135204910.db2.gz JCRNTTMKCVIGSH-LBPRGKRZSA-N 0 1 216.328 2.856 20 30 BFEDMN C=CCN(C)Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000121305177 135222520 /nfs/dbraw/zinc/22/25/20/135222520.db2.gz HOWMSOCYEVYECF-UHFFFAOYSA-N 0 1 240.690 2.866 20 30 BFEDMN C=CCN1CCC[C@@H]1CC(=O)c1cccs1 ZINC000121823202 135225689 /nfs/dbraw/zinc/22/56/89/135225689.db2.gz PRQIVLMYCRGLDC-LLVKDONJSA-N 0 1 235.352 2.971 20 30 BFEDMN C=CCCC[C@@H](C)N(C)Cc1cc[nH]n1 ZINC000340863645 135230594 /nfs/dbraw/zinc/23/05/94/135230594.db2.gz BJOOZXWFFAZGAV-LLVKDONJSA-N 0 1 207.321 2.586 20 30 BFEDMN C=CCNCc1c(F)cccc1OC(F)(F)F ZINC000341132054 135234668 /nfs/dbraw/zinc/23/46/68/135234668.db2.gz OYCLNASXQIFQLX-UHFFFAOYSA-N 0 1 249.207 3.000 20 30 BFEDMN CN(CC[C@H]1CCCO1)Cc1ccccc1C#N ZINC000342571616 135291472 /nfs/dbraw/zinc/29/14/72/135291472.db2.gz RISDPPMZYYKQKM-OAHLLOKOSA-N 0 1 244.338 2.559 20 30 BFEDMN C=C(C)C[N@H+](CC)Cc1cccc(C(=O)[O-])c1 ZINC000262749140 135316186 /nfs/dbraw/zinc/31/61/86/135316186.db2.gz BMIJLXMUAOHUSJ-UHFFFAOYSA-N 0 1 233.311 2.783 20 30 BFEDMN C=CC[N@@H+](CC1CCCCC1)[C@H](CC)C(=O)[O-] ZINC000263148226 135335936 /nfs/dbraw/zinc/33/59/36/135335936.db2.gz PCHNDMYHLZVDBH-CYBMUJFWSA-N 0 1 239.359 2.918 20 30 BFEDMN C=C[C@@H]1CCCC[N@@H+]1Cc1cccc(C(=O)[O-])c1 ZINC000263433995 135354607 /nfs/dbraw/zinc/35/46/07/135354607.db2.gz TWWHZMJYJAOXIP-CQSZACIVSA-N 0 1 245.322 2.925 20 30 BFEDMN CCN(CCc1ccccc1)CC1(C#N)CC1 ZINC000343139328 135360662 /nfs/dbraw/zinc/36/06/62/135360662.db2.gz GCPZPNFMWAMXKB-UHFFFAOYSA-N 0 1 228.339 2.855 20 30 BFEDMN C[C@H](NCCCC#N)c1cccnc1Cl ZINC000273186228 135366033 /nfs/dbraw/zinc/36/60/33/135366033.db2.gz FXMPCXQWCCFMGV-VIFPVBQESA-N 0 1 223.707 2.689 20 30 BFEDMN C#C[C@H](NCc1cnc(CC)s1)C(C)(C)C ZINC000290209107 135374329 /nfs/dbraw/zinc/37/43/29/135374329.db2.gz QKMJRFIUMBAJRU-NSHDSACASA-N 0 1 236.384 2.843 20 30 BFEDMN C=CCOCCN[C@](C)(CC)c1nccs1 ZINC000293879109 135377950 /nfs/dbraw/zinc/37/79/50/135377950.db2.gz TXRRSDFTSYMIGO-GFCCVEGCSA-N 0 1 240.372 2.561 20 30 BFEDMN CSC1(CN(C[C@@H](C)C#N)C2CC2)CC1 ZINC000347844672 136011966 /nfs/dbraw/zinc/01/19/66/136011966.db2.gz BYCOVOTVUIILAR-JTQLQIEISA-N 0 1 224.373 2.506 20 30 BFEDMN CN(CC1(C#N)CC1)[C@@H]1CCc2ccccc2C1 ZINC000335339584 136045655 /nfs/dbraw/zinc/04/56/55/136045655.db2.gz BEBHMIPIRYMGMU-OAHLLOKOSA-N 0 1 240.350 2.779 20 30 BFEDMN N#CC1(C[N@H+]2CCC[C@@H]2[C@@H]2CCCOC2)CCC1 ZINC000335377820 136086147 /nfs/dbraw/zinc/08/61/47/136086147.db2.gz BTRHVBVXWCIIHM-ZIAGYGMSSA-N 0 1 248.370 2.571 20 30 BFEDMN C=C1CCN(Cc2cc3cccnc3o2)CC1 ZINC000335592020 136103388 /nfs/dbraw/zinc/10/33/88/136103388.db2.gz YYCUCSJIVQKJNU-UHFFFAOYSA-N 0 1 228.295 2.980 20 30 BFEDMN C=CCOCCCN[C@H](C)c1csc(C)n1 ZINC000309473564 397860157 /nfs/dbraw/zinc/86/01/57/397860157.db2.gz RMPNVSYWQGETQY-SNVBAGLBSA-N 0 1 240.372 2.695 20 30 BFEDMN C=CCCCN(C)Cc1cc2n(n1)CCCC2 ZINC000649536649 397926382 /nfs/dbraw/zinc/92/63/82/397926382.db2.gz AHJDSSRPIQRVDR-UHFFFAOYSA-N 0 1 233.359 2.617 20 30 BFEDMN Cc1cc(CN2CC(CC#N)C2)c(C)s1 ZINC000597194277 398011572 /nfs/dbraw/zinc/01/15/72/398011572.db2.gz QJHYDOULJWSVSC-UHFFFAOYSA-N 0 1 220.341 2.710 20 30 BFEDMN C=CCCCC[N@H+]1CCO[C@@]2(CCSC2)C1 ZINC000645964804 398016084 /nfs/dbraw/zinc/01/60/84/398016084.db2.gz VKXUNWJXTPBYMM-ZDUSSCGKSA-N 0 1 241.400 2.551 20 30 BFEDMN N#C[C@H]1CC[C@@H](N2CCc3sccc3C2)C1 ZINC000278578804 398038839 /nfs/dbraw/zinc/03/88/39/398038839.db2.gz JYHQAVDGGSIDSF-CMPLNLGQSA-N 0 1 232.352 2.798 20 30 BFEDMN C#CC(C)(C)N(C)Cc1ccnc(Cl)c1 ZINC000279194048 166112004 /nfs/dbraw/zinc/11/20/04/166112004.db2.gz FGFCVKSUACOMKJ-UHFFFAOYSA-N 0 1 222.719 2.579 20 30 BFEDMN C#CCCOc1ccc(CNCC(=C)Cl)cc1 ZINC000267102353 166150463 /nfs/dbraw/zinc/15/04/63/166150463.db2.gz ZMFSEPSVBRXSMU-UHFFFAOYSA-N 0 1 249.741 2.931 20 30 BFEDMN C#CCCCN1C[C@@H](c2ccsc2)O[C@@H](C)C1 ZINC000271079654 166130033 /nfs/dbraw/zinc/13/00/33/166130033.db2.gz YDDJHDMMRAMCGU-JSGCOSHPSA-N 0 1 249.379 2.923 20 30 BFEDMN C#CCCCN1C[C@@H](C)O[C@H](c2ccccc2)C1 ZINC000271009822 166131560 /nfs/dbraw/zinc/13/15/60/166131560.db2.gz HOJWQUHJXYBWNL-ZBFHGGJFSA-N 0 1 243.350 2.862 20 30 BFEDMN CCC(CC)CN(CCC#N)Cc1cnc[nH]1 ZINC000093101011 410100220 /nfs/dbraw/zinc/10/02/20/410100220.db2.gz UIEONKQKSWFFNW-UHFFFAOYSA-N 0 1 234.347 2.562 20 30 BFEDMN C=CCN(Cc1ccc(CC)cn1)[C@H](C)COC ZINC000661239506 410399713 /nfs/dbraw/zinc/39/97/13/410399713.db2.gz HBLXOVIIMKOAIJ-CYBMUJFWSA-N 0 1 248.370 2.667 20 30 BFEDMN C#CCN(CC)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000266885858 166169133 /nfs/dbraw/zinc/16/91/33/166169133.db2.gz BKEXXOMHANFMST-NSHDSACASA-N 0 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C=C(C)CN(C)Cc1ccc(C(=O)OC)s1 ZINC000181323082 134335569 /nfs/dbraw/zinc/33/55/69/134335569.db2.gz PTMSAUUAUMBFNE-UHFFFAOYSA-N 0 1 239.340 2.543 20 30 BFEDMN C[C@H]1CCN(Cc2cccc(C#N)c2F)C1 ZINC000223528399 134340625 /nfs/dbraw/zinc/34/06/25/134340625.db2.gz BCZPLGGTMMQUKO-JTQLQIEISA-N 0 1 218.275 2.539 20 30 BFEDMN C=CCN1CC[C@H](c2c(F)cccc2F)C1 ZINC000185302379 134379626 /nfs/dbraw/zinc/37/96/26/134379626.db2.gz JZOYQTNQCASGIZ-JTQLQIEISA-N 0 1 223.266 2.940 20 30 BFEDMN C[C@@H]1[C@H](NCCC#N)C[C@H]1c1ccccc1 ZINC000309788589 134599297 /nfs/dbraw/zinc/59/92/97/134599297.db2.gz OPQAPJORAIBCQS-IACUBPJLSA-N 0 1 214.312 2.682 20 30 BFEDMN C=CCOCCN(C)Cc1ccccc1OCC ZINC000338928301 135049180 /nfs/dbraw/zinc/04/91/80/135049180.db2.gz IOMDQQPQIFMBCZ-UHFFFAOYSA-N 0 1 249.354 2.720 20 30 BFEDMN CC#CCN1CC[C@H](c2ccccc2F)C1 ZINC000339377658 135071316 /nfs/dbraw/zinc/07/13/16/135071316.db2.gz LCGIGHWFXWRPFS-LBPRGKRZSA-N 0 1 217.287 2.638 20 30 BFEDMN CC#CCN1CC[C@@H](c2ccccc2F)C1 ZINC000339377641 135071887 /nfs/dbraw/zinc/07/18/87/135071887.db2.gz LCGIGHWFXWRPFS-GFCCVEGCSA-N 0 1 217.287 2.638 20 30 BFEDMN CN(CCCC#N)C[C@@H]1OCCc2ccccc21 ZINC000263731198 135128009 /nfs/dbraw/zinc/12/80/09/135128009.db2.gz PZDOBGSZKUXGGE-HNNXBMFYSA-N 0 1 244.338 2.536 20 30 BFEDMN C[C@H]1[C@H](c2ccccc2)CCN1CCC#N ZINC000267614331 135155498 /nfs/dbraw/zinc/15/54/98/135155498.db2.gz OVHJTDBJVCUQNF-GXTWGEPZSA-N 0 1 214.312 2.778 20 30 BFEDMN C=CCN(CCC#N)C[C@@H]1CC=CCC1 ZINC000292763061 135178544 /nfs/dbraw/zinc/17/85/44/135178544.db2.gz JQYZEQRFRDRCIV-CYBMUJFWSA-N 0 1 204.317 2.744 20 30 BFEDMN N#C[C@H]1CC[C@@H]([N@H+]2CC=C(C(F)(F)F)CC2)C1 ZINC000293740955 135183715 /nfs/dbraw/zinc/18/37/15/135183715.db2.gz HPGIRSJDYAARGA-GXSJLCMTSA-N 0 1 244.260 2.873 20 30 BFEDMN N#C[C@H]1CC[C@@H](N2CC=C(C(F)(F)F)CC2)C1 ZINC000293740955 135183716 /nfs/dbraw/zinc/18/37/16/135183716.db2.gz HPGIRSJDYAARGA-GXSJLCMTSA-N 0 1 244.260 2.873 20 30 BFEDMN Cc1cccc(CNCCCC#N)c1F ZINC000294933525 135187219 /nfs/dbraw/zinc/18/72/19/135187219.db2.gz CEEVNNXWGSBKIY-UHFFFAOYSA-N 0 1 206.264 2.528 20 30 BFEDMN C[C@H](CCC#N)N[C@H](C)c1ccccc1[N+](=O)[O-] ZINC000298754092 135200334 /nfs/dbraw/zinc/20/03/34/135200334.db2.gz CMMYFWNGGDWTDH-GHMZBOCLSA-N 0 1 247.298 2.938 20 30 BFEDMN COc1cccc2c1CCN([C@H](C)CCC#N)C2 ZINC000298856543 135201469 /nfs/dbraw/zinc/20/14/69/135201469.db2.gz IVTTULRAJGJXRZ-GFCCVEGCSA-N 0 1 244.338 2.746 20 30 BFEDMN Cc1cc(C2CC[NH+]([C@H](C)CCC#N)CC2)n[nH]1 ZINC000299494590 135204587 /nfs/dbraw/zinc/20/45/87/135204587.db2.gz BAMAQIOZSOJCAZ-GFCCVEGCSA-N 0 1 246.358 2.590 20 30 BFEDMN C=CCCC[C@@H](C)N(C)Cc1ccon1 ZINC000340900599 135230411 /nfs/dbraw/zinc/23/04/11/135230411.db2.gz JNDJJKYRINEALK-LLVKDONJSA-N 0 1 208.305 2.851 20 30 BFEDMN C=CC[N@@H+](CC1CCCCC1)[C@H](C)C(=O)[O-] ZINC000261591459 135231994 /nfs/dbraw/zinc/23/19/94/135231994.db2.gz VKMGRQICTLFVBB-LLVKDONJSA-N 0 1 225.332 2.528 20 30 BFEDMN CC/C=C/CCN(C[C@H](C)C#N)C1CC1 ZINC000341319257 135235706 /nfs/dbraw/zinc/23/57/06/135235706.db2.gz NTPOFHHXVKIFFU-ZYOFXKKJSA-N 0 1 206.333 2.967 20 30 BFEDMN C=CCCN(C)Cc1ccc(C#N)cc1F ZINC000342731110 135316413 /nfs/dbraw/zinc/31/64/13/135316413.db2.gz BBHAWNJHKNRODZ-UHFFFAOYSA-N 0 1 218.275 2.705 20 30 BFEDMN C=CC[N@@H+](CC1CCCCC1)[C@@H](CC)C(=O)[O-] ZINC000263148227 135335748 /nfs/dbraw/zinc/33/57/48/135335748.db2.gz PCHNDMYHLZVDBH-ZDUSSCGKSA-N 0 1 239.359 2.918 20 30 BFEDMN Cc1cccc(CN(C)[C@H]2CC[C@@H](C#N)C2)n1 ZINC000334320585 135352314 /nfs/dbraw/zinc/35/23/14/135352314.db2.gz VVQMSEHFTIYOOS-OCCSQVGLSA-N 0 1 229.327 2.514 20 30 BFEDMN Cc1cnc([C@H](C)N[C@@H](C)CCC#N)s1 ZINC000279071794 135368862 /nfs/dbraw/zinc/36/88/62/135368862.db2.gz RRCDHGOMZGDKLC-WPRPVWTQSA-N 0 1 223.345 2.794 20 30 BFEDMN Cc1cnc([C@H](C)N[C@H]2CC[C@@H](C#N)C2)s1 ZINC000282158140 135370962 /nfs/dbraw/zinc/37/09/62/135370962.db2.gz DFMGLOAASKPXFA-AXFHLTTASA-N 0 1 235.356 2.794 20 30 BFEDMN CC#CCN[C@@H](COC)c1cccc(Cl)c1 ZINC000288861339 135373612 /nfs/dbraw/zinc/37/36/12/135373612.db2.gz PVBZLSOBOSEZKA-ZDUSSCGKSA-N 0 1 237.730 2.640 20 30 BFEDMN C#CCN[C@H](C)c1ccccc1SC ZINC000282144624 135516569 /nfs/dbraw/zinc/51/65/69/135516569.db2.gz SCQDMUGICNMXRL-SNVBAGLBSA-N 0 1 205.326 2.692 20 30 BFEDMN Cc1ccc(CN2CCC(F)(C#N)CC2)s1 ZINC000348679153 136113580 /nfs/dbraw/zinc/11/35/80/136113580.db2.gz ZCBVSBDXUNGBJI-UHFFFAOYSA-N 0 1 238.331 2.884 20 30 BFEDMN C#C[C@@H](NCc1cnn(C(C)C)c1)C(C)(C)C ZINC000491306633 398038850 /nfs/dbraw/zinc/03/88/50/398038850.db2.gz NFVTZSQYSHDFHU-CYBMUJFWSA-N 0 1 233.359 2.602 20 30 BFEDMN C#C[C@H](C)N(C)Cc1cnc2ccc(C)cc2c1 ZINC000491767040 398065794 /nfs/dbraw/zinc/06/57/94/398065794.db2.gz GAGWQJPTMZPCFX-ZDUSSCGKSA-N 0 1 238.334 2.997 20 30 BFEDMN C#CCCCC[NH2+]Cc1c([O-])cccc1Cl ZINC000150734329 166126175 /nfs/dbraw/zinc/12/61/75/166126175.db2.gz OWQKKPDYBUNZAD-UHFFFAOYSA-N 0 1 237.730 2.939 20 30 BFEDMN C#CCCCN[C@H](c1nc(C2CC2)no1)C(C)C ZINC000271997835 166133358 /nfs/dbraw/zinc/13/33/58/166133358.db2.gz HOHFVHHATZBWSP-LBPRGKRZSA-N 0 1 247.342 2.647 20 30 BFEDMN C=CCN(C(=O)CN(C)C(C)C)c1ccccc1 ZINC000674753935 487612843 /nfs/dbraw/zinc/61/28/43/487612843.db2.gz ZNPSVHWYRBBSIZ-UHFFFAOYSA-N 0 1 246.354 2.546 20 30 BFEDMN C=CCN(Cc1ccc(C)nc1C)[C@@H](C)COC ZINC000661240688 410402584 /nfs/dbraw/zinc/40/25/84/410402584.db2.gz QCCPDNGTQQQKPR-ZDUSSCGKSA-N 0 1 248.370 2.721 20 30 BFEDMN C#CCN(C)[C@H]1CCCc2nc(CC)sc21 ZINC000152622695 166160664 /nfs/dbraw/zinc/16/06/64/166160664.db2.gz KTTAVTZXQBTFMV-NSHDSACASA-N 0 1 234.368 2.648 20 30 BFEDMN C#C[C@H](C)NCc1ccc([C@@H]2C[C@@H]2C)o1 ZINC000166481299 166216902 /nfs/dbraw/zinc/21/69/02/166216902.db2.gz YUAIKCFFFHTSBC-JBLDHEPKSA-N 0 1 203.285 2.514 20 30 BFEDMN C=CCCN(C)Cc1nc2ccccc2n1C ZINC000083242901 166258371 /nfs/dbraw/zinc/25/83/71/166258371.db2.gz ZFIZRKKWWRQFQS-UHFFFAOYSA-N 0 1 229.327 2.581 20 30 BFEDMN C=CCCN(C)Cc1cn2c(cccc2C)n1 ZINC000276411247 166259296 /nfs/dbraw/zinc/25/92/96/166259296.db2.gz LQBPLBWFZKDPMC-UHFFFAOYSA-N 0 1 229.327 2.651 20 30 BFEDMN C=CCCN(C)[C@H](C)C(=O)Nc1ccccc1C ZINC000276428008 166262865 /nfs/dbraw/zinc/26/28/65/166262865.db2.gz NGMZRAFQQPGZGG-CYBMUJFWSA-N 0 1 246.354 2.830 20 30 BFEDMN C=CCN(CCc1ccco1)Cc1ccccn1 ZINC000272318353 166343986 /nfs/dbraw/zinc/34/39/86/166343986.db2.gz TWDIADJFWLNLLC-UHFFFAOYSA-N 0 1 242.322 2.905 20 30 BFEDMN C=CC[N@H+](Cc1ccc(C(=O)[O-])cc1)C1CC1 ZINC000263329895 166346098 /nfs/dbraw/zinc/34/60/98/166346098.db2.gz LSEPMTNJXFSZIJ-UHFFFAOYSA-N 0 1 231.295 2.535 20 30 BFEDMN C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H](C(C)(C)C)CC1 ZINC000304240092 411288747 /nfs/dbraw/zinc/28/87/47/411288747.db2.gz XVWPOYYYINLBJU-NEPJUHHUSA-N 0 1 239.359 2.774 20 30 BFEDMN C=CCCCC[N@@H+]1CCC[C@H](CCC(=O)[O-])C1 ZINC000652495909 411257316 /nfs/dbraw/zinc/25/73/16/411257316.db2.gz FYMRIKQIZYFJQI-CYBMUJFWSA-N 0 1 239.359 2.920 20 30 BFEDMN C=C1C[C@H]2CC[C@@H](C1)N2[C@H](C)c1nnc(CC)[nH]1 ZINC000662088545 411359232 /nfs/dbraw/zinc/35/92/32/411359232.db2.gz IVEQAMCUHOUMFB-UTUOFQBUSA-N 0 1 246.358 2.611 20 30 BFEDMN C=CCCC[N@@H+]1CCC[C@H](CCC(=O)[O-])C1 ZINC000070593093 411336641 /nfs/dbraw/zinc/33/66/41/411336641.db2.gz BJLWQQDSHLCZAT-GFCCVEGCSA-N 0 1 225.332 2.529 20 30 BFEDMN C=CC[C@H]1CCC[N@H+](CCCCC(=O)[O-])C1 ZINC000656760445 411344843 /nfs/dbraw/zinc/34/48/43/411344843.db2.gz UXJAQHOVBHFOIK-LBPRGKRZSA-N 0 1 225.332 2.529 20 30 BFEDMN C=CC[C@@H]1CCC[N@H+](Cc2cc(C(=O)[O-])co2)C1 ZINC000656760672 411344966 /nfs/dbraw/zinc/34/49/66/411344966.db2.gz XGNDLCQAZXCLJZ-LLVKDONJSA-N 0 1 249.310 2.766 20 30 BFEDMN C=C(C)C[N@H+]1CC[C@H](C(=O)[O-])[C@@H]2CCCC[C@H]21 ZINC000656762449 411347117 /nfs/dbraw/zinc/34/71/17/411347117.db2.gz AUHDTNKZHQUMNU-RWMBFGLXSA-N 0 1 237.343 2.528 20 30 BFEDMN C=CCCn1cc(CN2[C@H](C)CC[C@H]2CC)nn1 ZINC000653596774 411430147 /nfs/dbraw/zinc/43/01/47/411430147.db2.gz LRTWPTPEDFHDAN-TZMCWYRMSA-N 0 1 248.374 2.617 20 30 BFEDMN C=CCNCc1cccc(F)c1OC(F)F ZINC000657287251 411446646 /nfs/dbraw/zinc/44/66/46/411446646.db2.gz JSUDXHLHHXDKBU-UHFFFAOYSA-N 0 1 231.217 2.703 20 30 BFEDMN C=C[C@H](C)NCc1ccc(F)c(F)c1F ZINC000657393440 411490049 /nfs/dbraw/zinc/49/00/49/411490049.db2.gz SYWGXOYCKJENGL-ZETCQYMHSA-N 0 1 215.218 2.768 20 30 BFEDMN CCC#C[C@@H](C)[N@H+]1CC[C@@H](O)[C@H](C2CCCC2)C1 ZINC000657389032 411491789 /nfs/dbraw/zinc/49/17/89/411491789.db2.gz FZRJKNLGDMMCOQ-VNQPRFMTSA-N 0 1 249.398 2.661 20 30 BFEDMN C=CC[C@@H]1CCCC[C@H]1NCc1nnc(CC)o1 ZINC000661119306 411714238 /nfs/dbraw/zinc/71/42/38/411714238.db2.gz RRQGDQUGVAHEDN-VXGBXAGGSA-N 0 1 249.358 2.857 20 30 BFEDMN C=CC[C@H]1CCC[N@H+](Cc2cc(C)on2)C1 ZINC000661378449 411752390 /nfs/dbraw/zinc/75/23/90/411752390.db2.gz GSJLUNMKJWLCQF-LBPRGKRZSA-N 0 1 220.316 2.771 20 30 BFEDMN C=CC[C@H]1CCCN(Cc2cc(C)on2)C1 ZINC000661378449 411752394 /nfs/dbraw/zinc/75/23/94/411752394.db2.gz GSJLUNMKJWLCQF-LBPRGKRZSA-N 0 1 220.316 2.771 20 30 BFEDMN C=CC[C@@H]1CCCN(Cc2n[nH]c(C(C)C)n2)C1 ZINC000661386830 411766055 /nfs/dbraw/zinc/76/60/55/411766055.db2.gz VCSAQHNKGHJFAQ-GFCCVEGCSA-N 0 1 248.374 2.716 20 30 BFEDMN C=C(CC)C[N@H+]1CC2(CCC2)OC[C@@H]1C ZINC000661470379 411783151 /nfs/dbraw/zinc/78/31/51/411783151.db2.gz SQKYMWBTOCEUKU-LBPRGKRZSA-N 0 1 209.333 2.596 20 30 BFEDMN CCC#C[C@H](C)[N@H+]1CCOC(C2CC2)(C2CC2)C1 ZINC000661995490 411938428 /nfs/dbraw/zinc/93/84/28/411938428.db2.gz GJLOXUUSWRNJAX-ZDUSSCGKSA-N 0 1 247.382 2.679 20 30 BFEDMN CCC#C[C@H](C)N1CCOC(C2CC2)(C2CC2)C1 ZINC000661995490 411938431 /nfs/dbraw/zinc/93/84/31/411938431.db2.gz GJLOXUUSWRNJAX-ZDUSSCGKSA-N 0 1 247.382 2.679 20 30 BFEDMN C=C1C[C@H]2CC[C@@H](C1)N2[C@@H](C)c1nnc(C)o1 ZINC000662079275 411978806 /nfs/dbraw/zinc/97/88/06/411978806.db2.gz JKHDHNBBSYSTJE-ZMLRMANQSA-N 0 1 233.315 2.622 20 30 BFEDMN C=C1C[C@H]2CC[C@@H](C1)N2[C@H](C)c1nnc(CC)o1 ZINC000662084975 411981614 /nfs/dbraw/zinc/98/16/14/411981614.db2.gz YWFMXGSKJBHYSP-UTUOFQBUSA-N 0 1 247.342 2.876 20 30 BFEDMN C=C(C)CCN1CCOc2ccc(O)cc2C1 ZINC000662092709 411985157 /nfs/dbraw/zinc/98/51/57/411985157.db2.gz MVMWSBKMPMNQQP-UHFFFAOYSA-N 0 1 233.311 2.553 20 30 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ICOYBRAYABYRKV-UHFFFAOYSA-N 0 1 217.247 2.908 20 30 BFEDMN Clc1ccc(C#CCN2CC[C@@H]3C[C@@H]32)cc1 ZINC000761093166 585408295 /nfs/dbraw/zinc/40/82/95/585408295.db2.gz MXZPIXXNZAIGGK-OCCSQVGLSA-N 0 1 231.726 2.786 20 30 BFEDMN Cc1ccc(F)c(N=NC2C[C@@H](C)N(C)C2)c1 ZINC000761818022 585419169 /nfs/dbraw/zinc/41/91/69/585419169.db2.gz QEQRHRFWKCKSMQ-SNVBAGLBSA-N 0 1 235.306 2.626 20 30 BFEDMN Cc1cc(Cl)ccc1CN=Nc1cnn(C)c1 ZINC000761867914 585421185 /nfs/dbraw/zinc/42/11/85/585421185.db2.gz XJGIEKZDSNNIFQ-UHFFFAOYSA-N 0 1 248.717 2.828 20 30 BFEDMN Cc1ccsc1C(C)N=Nc1cnn(C)c1 ZINC000761868624 585421219 /nfs/dbraw/zinc/42/12/19/585421219.db2.gz IHDIIGKULZILNT-UHFFFAOYSA-N 0 1 234.328 2.626 20 30 BFEDMN CCc1ccc(C(C)N=Nc2cnn(C)c2)s1 ZINC000761867005 585421387 /nfs/dbraw/zinc/42/13/87/585421387.db2.gz VISGYZLVIMTXNQ-UHFFFAOYSA-N 0 1 248.355 2.880 20 30 BFEDMN CCCCCCCN(C)[C@@H](C)C(=O)OCC ZINC000761874121 585421540 /nfs/dbraw/zinc/42/15/40/585421540.db2.gz MOWIPWOEDYQQIS-LBPRGKRZSA-N 0 1 229.364 2.840 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