smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(F)ccc1Sc1ccc(C(=O)[O-])cn1 ZINC000104233640 518196505 /nfs/dbraw/zinc/19/65/05/518196505.db2.gz XSJHRBILBXPYOO-UHFFFAOYSA-N -1 0 274.276 2.942 10 30 CFEERM N#Cc1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)[O-])C2)cc1Cl ZINC000263544804 518196666 /nfs/dbraw/zinc/19/66/66/518196666.db2.gz GGEJOKUEKKGABT-XHDPSFHLSA-N -1 0 290.750 2.903 10 30 CFEERM CC(C)N(CCC(=O)[O-])c1ccc(C#N)cc1Cl ZINC000062790426 519642306 /nfs/dbraw/zinc/64/23/06/519642306.db2.gz LONZPSKPOUYTRI-UHFFFAOYSA-N -1 0 266.728 2.901 10 30 CFEERM CCC[C@@](C)(NC(=O)Nc1cc(C#N)ccc1C)C(=O)[O-] ZINC000050436220 520923647 /nfs/dbraw/zinc/92/36/47/520923647.db2.gz ZSVSZXPOZUGBPA-OAHLLOKOSA-N -1 0 289.335 2.632 10 30 CFEERM Cc1cccc(C(=O)[O-])c1Oc1ccnc(C#N)c1 ZINC000061812899 524225638 /nfs/dbraw/zinc/22/56/38/524225638.db2.gz FTOVKKCRIRMPST-UHFFFAOYSA-N -1 0 254.245 2.752 10 30 CFEERM N#Cc1ccc(Cn2nc(C(=O)[O-])c3ccccc32)cc1 ZINC000062810350 526637018 /nfs/dbraw/zinc/63/70/18/526637018.db2.gz LHBUOEMOHDHBPS-UHFFFAOYSA-N -1 0 277.283 2.654 10 30 CFEERM Cc1cccc2c1ccc1c2C(=O)C(=O)C([C@@H](C)CO)=C1[O-] ZINC000100091446 560053494 /nfs/dbraw/zinc/05/34/94/560053494.db2.gz GRGPQNRHXNRJFL-JTQLQIEISA-N -1 0 296.322 2.811 10 30 biogenic,in-vitro CFEERM N#C[C@H]1CCC[C@H]1NCc1c(O)cccc1Cl ZINC000127327642 644025520 /nfs/dbraw/zinc/02/55/20/644025520.db2.gz ULVOPUZDSVJBPU-BXKDBHETSA-N -1 0 250.729 2.827 10 30 CFEERM N#CC(C#N)=C([O-])c1cccc(Br)c1Cl ZINC000160401004 348018125 /nfs/dbraw/zinc/01/81/25/348018125.db2.gz XCCNTHJABIEJEN-UHFFFAOYSA-N -1 0 283.512 2.949 10 30 CFEERM C=C(C)[C@H](C(=O)[O-])N(CC)C(=O)OCc1ccccc1 ZINC000164889820 348038082 /nfs/dbraw/zinc/03/80/82/348038082.db2.gz GZQKYSBPBMKZHM-CYBMUJFWSA-N -1 0 277.320 2.674 10 30 CFEERM C#C[C@H](C)Nc1ccc(C(=O)[O-])cc1Br ZINC000167151461 348045367 /nfs/dbraw/zinc/04/53/67/348045367.db2.gz UIUJNSQYVDLMRJ-ZETCQYMHSA-N -1 0 268.110 2.581 10 30 CFEERM O=C([O-])C#Cc1cc(Cl)ccc1Br ZINC000236421213 348233593 /nfs/dbraw/zinc/23/35/93/348233593.db2.gz OTMOOBJZFCJXNH-UHFFFAOYSA-N -1 0 259.486 2.539 10 30 CFEERM N#Cc1cc(Cl)cc(C(=O)[O-])c1Br ZINC000306830082 348393248 /nfs/dbraw/zinc/39/32/48/348393248.db2.gz IOOYSAYSQRUPPF-UHFFFAOYSA-N -1 0 260.474 2.672 10 30 CFEERM N#Cc1cc(Cl)c(C(F)(F)F)cc1CC(=O)[O-] ZINC000514274643 348641202 /nfs/dbraw/zinc/64/12/02/348641202.db2.gz APHABWRDDOCZSA-UHFFFAOYSA-N -1 0 263.602 2.858 10 30 CFEERM CCc1cc(CC(=O)[O-])c(C(F)(F)F)cc1C#N ZINC000514275399 348641357 /nfs/dbraw/zinc/64/13/57/348641357.db2.gz COEVEAOKNLZZJF-UHFFFAOYSA-N -1 0 257.211 2.767 10 30 CFEERM N#C[C@@H](CC(=O)[O-])c1ccc(Br)cc1F ZINC000584596369 348683691 /nfs/dbraw/zinc/68/36/91/348683691.db2.gz ZOVSQGDYJZEHSX-ZCFIWIBFSA-N -1 0 272.073 2.670 10 30 CFEERM Cc1cccc(/C=C/[C@](C)(O)C2(C#N)CC2)c1C(=O)[O-] ZINC000584597244 348684376 /nfs/dbraw/zinc/68/43/76/348684376.db2.gz GUCHBGBKMNXGRB-LFAOLKIESA-N -1 0 271.316 2.761 10 30 CFEERM CCOC(=O)C(C#N)=C([O-])c1ccc(Cl)cc1Cl ZINC000110167721 186287852 /nfs/dbraw/zinc/28/78/52/186287852.db2.gz UKLIRLXUWSYHMV-SECBINFHSA-N -1 0 286.114 2.879 10 30 CFEERM N#Cc1cc(-c2ncccc2C(=O)[O-])ccc1Cl ZINC000065348308 303179095 /nfs/dbraw/zinc/17/90/95/303179095.db2.gz YUGOPCACAFVXKX-UHFFFAOYSA-N -1 0 258.664 2.972 10 30 CFEERM FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccsc1 ZINC000027788925 372349026 /nfs/dbraw/zinc/34/90/26/372349026.db2.gz BLGKXUNQFZOKHG-KGVSQERTSA-N -1 0 278.284 2.529 10 30 CFEERM O=C([O-])C#Cc1ccc(Br)cc1Cl ZINC000070836030 374202998 /nfs/dbraw/zinc/20/29/98/374202998.db2.gz MECXWRMRIRTWDQ-UHFFFAOYSA-N -1 0 259.486 2.539 10 30 CFEERM N#Cc1cc(Cl)c(OC(F)(F)F)c(C(=O)[O-])c1 ZINC000575382831 382763255 /nfs/dbraw/zinc/76/32/55/382763255.db2.gz CZOULTQMVUSGHK-UHFFFAOYSA-N -1 0 265.574 2.808 10 30 CFEERM N#Cc1ccc(OC(F)F)c(C(F)(F)F)c1CC(=O)[O-] ZINC000575386749 382764470 /nfs/dbraw/zinc/76/44/70/382764470.db2.gz DXPUKFHFEUACGO-UHFFFAOYSA-N -1 0 295.163 2.806 10 30 CFEERM CCOC(=O)c1cc(C#N)cc([S-])c1OC(F)F ZINC000575388358 382764947 /nfs/dbraw/zinc/76/49/47/382764947.db2.gz FNJSQNODGYKAAS-UHFFFAOYSA-N -1 0 273.260 2.625 10 30 CFEERM CCc1c(C#N)ccc(OC(F)(F)F)c1CC(=O)[O-] ZINC000575389124 382765524 /nfs/dbraw/zinc/76/55/24/382765524.db2.gz ZLQMOTHDXBMJBP-UHFFFAOYSA-N -1 0 273.210 2.646 10 30 CFEERM N#Cc1c(C=O)ccc(SC(F)(F)F)c1CC(=O)[O-] ZINC000575391802 382766831 /nfs/dbraw/zinc/76/68/31/382766831.db2.gz VPCFAYQBLRAMHJ-UHFFFAOYSA-N -1 0 289.234 2.610 10 30 CFEERM COC(=O)c1cc([S-])c(C#N)c(OC(F)(F)F)c1 ZINC000575392975 382767110 /nfs/dbraw/zinc/76/71/10/382767110.db2.gz BABYUBXTILONAB-UHFFFAOYSA-N -1 0 277.223 2.532 10 30 CFEERM COC(=O)Cc1c(C#N)ccc([O-])c1SC(F)(F)F ZINC000575392289 382767271 /nfs/dbraw/zinc/76/72/71/382767271.db2.gz QWSIBCJRTHDKPS-UHFFFAOYSA-N -1 0 291.250 2.591 10 30 CFEERM COC(=O)c1cc(C#N)c([S-])cc1C(F)(F)F ZINC000575393251 382767575 /nfs/dbraw/zinc/76/75/75/382767575.db2.gz NDZMDZFQAOWPEY-UHFFFAOYSA-N -1 0 261.224 2.652 10 30 CFEERM COC(=O)Cc1cc(C(F)(F)F)c([S-])cc1C#N ZINC000575393329 382767590 /nfs/dbraw/zinc/76/75/90/382767590.db2.gz SOIHSBAFORYKJI-UHFFFAOYSA-N -1 0 275.251 2.581 10 30 CFEERM COC(=O)c1cc([S-])cc(OC(F)(F)F)c1C#N ZINC000575393105 382767604 /nfs/dbraw/zinc/76/76/04/382767604.db2.gz FCORQTYFHNNQQX-UHFFFAOYSA-N -1 0 277.223 2.532 10 30 CFEERM COC(=O)c1cc(C#N)c(OC(F)(F)F)cc1[S-] ZINC000575393153 382767607 /nfs/dbraw/zinc/76/76/07/382767607.db2.gz HPKPIXFQDFSCEG-UHFFFAOYSA-N -1 0 277.223 2.532 10 30 CFEERM COc1cc(SC(F)(F)F)c(C#N)cc1CC(=O)[O-] ZINC000575394609 382768232 /nfs/dbraw/zinc/76/82/32/382768232.db2.gz MXBHXVFJNMXICU-UHFFFAOYSA-N -1 0 291.250 2.806 10 30 CFEERM COc1ccc(C(=O)[O-])c(SC(F)(F)F)c1C#N ZINC000575394990 382768445 /nfs/dbraw/zinc/76/84/45/382768445.db2.gz RKTYDMIDUZXDDF-UHFFFAOYSA-N -1 0 277.223 2.877 10 30 CFEERM N#Cc1c([N+](=O)[O-])ccc(SC(F)(F)F)c1C(=O)[O-] ZINC000575395979 382768826 /nfs/dbraw/zinc/76/88/26/382768826.db2.gz ZHLWQJHEFYMUFC-UHFFFAOYSA-N -1 0 292.194 2.777 10 30 CFEERM N#Cc1c([O-])c(Br)ccc1OC(F)F ZINC000575682124 382786131 /nfs/dbraw/zinc/78/61/31/382786131.db2.gz KPUIVDVYOQOFQK-UHFFFAOYSA-N -1 0 264.025 2.628 10 30 CFEERM N#Cc1ccc(OC(F)(F)F)cc1/C=C/C(=O)[O-] ZINC000575370526 382761791 /nfs/dbraw/zinc/76/17/91/382761791.db2.gz NECZRCKSMABVBF-DUXPYHPUSA-N -1 0 257.167 2.555 10 30 CFEERM CC[C@H](C#N)NC(=O)c1ccc(Cl)c(Cl)c1[O-] ZINC000179502914 393467708 /nfs/dbraw/zinc/46/77/08/393467708.db2.gz XOYQZCBNVUMLJC-ZCFIWIBFSA-N -1 0 273.119 2.731 10 30 CFEERM C[C@@H](NC(=O)c1ccc(C#N)c(O)c1)c1cccs1 ZINC000188211728 393562757 /nfs/dbraw/zinc/56/27/57/393562757.db2.gz NVUIMVMHXAEXDX-SECBINFHSA-N -1 0 272.329 2.816 10 30 CFEERM N#Cc1cccc(CSc2ncccc2C(=O)[O-])c1 ZINC000005944147 170160269 /nfs/dbraw/zinc/16/02/69/170160269.db2.gz MWNOWEPYHHGXJX-UHFFFAOYSA-N -1 0 270.313 2.944 10 30 CFEERM COc1ccc(C(=O)[O-])cc1OCc1cccc(C#N)c1 ZINC000019440030 170802102 /nfs/dbraw/zinc/80/21/02/170802102.db2.gz JECIMHWLSUEUBY-UHFFFAOYSA-N -1 0 283.283 2.844 10 30 CFEERM CN(CCC#N)C(=O)c1cccc2cccc(C(=O)[O-])c21 ZINC000019833391 170883211 /nfs/dbraw/zinc/88/32/11/170883211.db2.gz BBTLRWWFXWDXOY-UHFFFAOYSA-N -1 0 282.299 2.524 10 30 CFEERM C#CCCOc1c(Cl)cc(/C=C/C(=O)[O-])cc1OC ZINC000020526366 171239419 /nfs/dbraw/zinc/23/94/19/171239419.db2.gz VTEATMOEZUXPOK-AATRIKPKSA-N -1 0 280.707 2.849 10 30 CFEERM N#Cc1ccc(C(=O)Nc2ccsc2C(=O)[O-])cc1 ZINC000022172210 171368530 /nfs/dbraw/zinc/36/85/30/171368530.db2.gz SHCAAGHOFNNVRL-UHFFFAOYSA-N -1 0 272.285 2.570 10 30 CFEERM C=C(C)CN(CC)C(=O)C[C@@](C)(C(=O)[O-])C(C)C ZINC000035721735 172377545 /nfs/dbraw/zinc/37/75/45/172377545.db2.gz YAGUSYMYAHCNNE-CQSZACIVSA-N -1 0 255.358 2.548 10 30 CFEERM C=C(Cl)CS(=O)(=O)c1cc(C(=O)[O-])c(C)cc1C ZINC000037246575 173059963 /nfs/dbraw/zinc/05/99/63/173059963.db2.gz JLMVEXVJZXRSML-UHFFFAOYSA-N -1 0 288.752 2.528 10 30 CFEERM C=CCN(CC=C)C(=O)NC1(C(=O)[O-])CCCCCC1 ZINC000040521723 174310583 /nfs/dbraw/zinc/31/05/83/174310583.db2.gz MMAAVTYNKQONMX-UHFFFAOYSA-N -1 0 280.368 2.548 10 30 CFEERM N#Cc1cnc2ccccc2c1NC1(C(=O)[O-])CCCC1 ZINC000041032870 174456260 /nfs/dbraw/zinc/45/62/60/174456260.db2.gz MFKFAPURBWNJMM-UHFFFAOYSA-N -1 0 281.315 2.916 10 30 CFEERM N#Cc1ccc(Sc2ccc(C(=O)[O-])cn2)c(F)c1 ZINC000041669836 174600054 /nfs/dbraw/zinc/60/00/54/174600054.db2.gz JPJHFEPLHIRIRR-UHFFFAOYSA-N -1 0 274.276 2.942 10 30 CFEERM CC(C)N(CCC#N)c1ccc(C(=O)[O-])cc1F ZINC000042529258 174779941 /nfs/dbraw/zinc/77/99/41/174779941.db2.gz YWKGFJWSXNJOHG-UHFFFAOYSA-N -1 0 250.273 2.652 10 30 CFEERM N#CCCN(c1ccc(Cl)cc1C(=O)[O-])C1CC1 ZINC000042803946 174882749 /nfs/dbraw/zinc/88/27/49/174882749.db2.gz YBXBKRMMAOGKQT-UHFFFAOYSA-N -1 0 264.712 2.921 10 30 CFEERM Cc1ccc(C#N)c(Sc2cc(C(=O)[O-])ccn2)n1 ZINC000043395360 175035400 /nfs/dbraw/zinc/03/54/00/175035400.db2.gz NECWOHPNGWMBLH-UHFFFAOYSA-N -1 0 271.301 2.506 10 30 CFEERM Cc1ccc(C#N)c(N[C@@]2(C(=O)[O-])CCC[C@@H](C)C2)n1 ZINC000043395327 175035497 /nfs/dbraw/zinc/03/54/97/175035497.db2.gz DNOKIAWRHTVBTQ-BMIGLBTASA-N -1 0 273.336 2.707 10 30 CFEERM Cc1ccc(C#N)c(Oc2ccc(CC(=O)[O-])cc2)n1 ZINC000043396297 175036409 /nfs/dbraw/zinc/03/64/09/175036409.db2.gz UYJGDOMBSREUSN-UHFFFAOYSA-N -1 0 268.272 2.681 10 30 CFEERM C=C(C)CN(CC)C(=O)N1CCC[C@H](CCC(=O)[O-])C1 ZINC000043586892 175072404 /nfs/dbraw/zinc/07/24/04/175072404.db2.gz HOYSKFZQYPJZJG-CYBMUJFWSA-N -1 0 282.384 2.581 10 30 CFEERM C#CCCOc1cc(Br)ccc1C(=O)[O-] ZINC000044483416 175180723 /nfs/dbraw/zinc/18/07/23/175180723.db2.gz IKGIBZWBKRVDCQ-UHFFFAOYSA-N -1 0 269.094 2.549 10 30 CFEERM Cc1cc(Nc2ncccc2C#N)ccc1C(=O)[O-] ZINC000044750264 175244979 /nfs/dbraw/zinc/24/49/79/175244979.db2.gz GSKFZXLDTXYGSZ-UHFFFAOYSA-N -1 0 253.261 2.704 10 30 CFEERM CCC[C@@H](CCNc1c(C#N)c(C)nn1C)CCC(=O)[O-] ZINC000079230547 177451549 /nfs/dbraw/zinc/45/15/49/177451549.db2.gz ZREQTZJNMNOOJX-GFCCVEGCSA-N -1 0 292.383 2.683 10 30 CFEERM COc1cc(C(=O)[O-])ccc1-c1ccc(C#N)cc1 ZINC000065349668 294945163 /nfs/dbraw/zinc/94/51/63/294945163.db2.gz UZOJNJBEKITDJX-UHFFFAOYSA-N -1 0 253.257 2.932 10 30 CFEERM N#Cc1cc(-c2cncc(C(=O)[O-])c2)ccc1Cl ZINC000065348309 303179176 /nfs/dbraw/zinc/17/91/76/303179176.db2.gz DFEGLIPDIAMTGI-UHFFFAOYSA-N -1 0 258.664 2.972 10 30 CFEERM CCC[C@@H](Nc1cc(Cl)ccc1C#N)C(=O)[O-] ZINC000062784921 520794959 /nfs/dbraw/zinc/79/49/59/520794959.db2.gz YEMQPUCQSYNWKW-SNVBAGLBSA-N -1 0 252.701 2.877 10 30 CFEERM Cc1cc(C(=O)[O-])c(C)n1Cc1cccc(C#N)c1 ZINC000051666699 524188792 /nfs/dbraw/zinc/18/87/92/524188792.db2.gz WBJYMCRGPNSFJU-UHFFFAOYSA-N -1 0 254.289 2.723 10 30 CFEERM N#Cc1c(F)cccc1Oc1cccc(C(=O)[O-])n1 ZINC000051041641 526526454 /nfs/dbraw/zinc/52/64/54/526526454.db2.gz ZZXNQSUZJRDHGW-UHFFFAOYSA-N -1 0 258.208 2.583 10 30 CFEERM C=C(C)CS(=O)(=O)[N-]c1nc2c(s1)C[C@@H](C)CC2 ZINC000223440759 622986289 /nfs/dbraw/zinc/98/62/89/622986289.db2.gz CLLUAHWHUVEECJ-VIFPVBQESA-N -1 0 286.422 2.586 10 30 CFEERM CO[C@H](C(=O)[N-]S(=O)(=O)C1CCCC1)c1ccccc1 ZINC000086055336 650794614 /nfs/dbraw/zinc/79/46/14/650794614.db2.gz BGNPHPGDTXTNGI-ZDUSSCGKSA-N -1 0 297.376 2.603 10 30 CFEERM N#C[C@@H]1CCC[C@@H]1NCc1c(O)cccc1Cl ZINC000127328361 644024907 /nfs/dbraw/zinc/02/49/07/644024907.db2.gz ULVOPUZDSVJBPU-CABZTGNLSA-N -1 0 250.729 2.827 10 30 CFEERM Nc1cc(F)ccc1C([O-])(C(F)(F)F)C(F)(F)F ZINC000095616790 185016319 /nfs/dbraw/zinc/01/63/19/185016319.db2.gz MGPNHHUNFZJQQD-UHFFFAOYSA-N -1 0 277.139 2.720 10 30 CFEERM CC(C#N)=C([O-])c1sccc1I ZINC000307030269 348395177 /nfs/dbraw/zinc/39/51/77/348395177.db2.gz DHFGUHRZSGKCHX-RXMQYKEDSA-N -1 0 291.113 2.695 10 30 CFEERM CCc1c(C#N)ccc(CC(=O)[O-])c1Br ZINC000396040597 348552413 /nfs/dbraw/zinc/55/24/13/348552413.db2.gz MQGKJWIEZUKZPB-UHFFFAOYSA-N -1 0 268.110 2.510 10 30 CFEERM N#Cc1c(SC(F)(F)F)cc(O)cc1C(=O)[O-] ZINC000514272208 348640533 /nfs/dbraw/zinc/64/05/33/348640533.db2.gz YEQKMBPAWRVGOX-UHFFFAOYSA-N -1 0 263.196 2.574 10 30 CFEERM N#Cc1cc(O)c(SC(F)(F)F)cc1C(=O)[O-] ZINC000514272283 348640600 /nfs/dbraw/zinc/64/06/00/348640600.db2.gz WTBXMVTVADYNGY-UHFFFAOYSA-N -1 0 263.196 2.574 10 30 CFEERM N#Cc1c(C(=O)[O-])cc(OC(F)F)cc1C(F)F ZINC000514272158 348640779 /nfs/dbraw/zinc/64/07/79/348640779.db2.gz IVIMXCVKUWIOEL-UHFFFAOYSA-N -1 0 263.146 2.795 10 30 CFEERM N#Cc1c(CC(=O)[O-])ccc(O)c1SC(F)(F)F ZINC000514276366 348641335 /nfs/dbraw/zinc/64/13/35/348641335.db2.gz LYJYDLKWNIAJNI-UHFFFAOYSA-N -1 0 277.223 2.503 10 30 CFEERM N#Cc1cc(OC(F)F)c(CC(=O)[O-])cc1C(F)(F)F ZINC000514274881 348641345 /nfs/dbraw/zinc/64/13/45/348641345.db2.gz YJGJONGWNGENEY-UHFFFAOYSA-N -1 0 295.163 2.806 10 30 CFEERM [O-]/N=C(/c1cccnn1)c1cccc(Br)c1F ZINC000584609392 348688638 /nfs/dbraw/zinc/68/86/38/348688638.db2.gz KPSUUHQLQBDFSL-LFIBNONCSA-N -1 0 296.099 2.605 10 30 CFEERM C=C[C@]1(CC(=O)[O-])CCCN(C(=O)OC(C)(C)C)C1 ZINC000675052439 540045723 /nfs/dbraw/zinc/04/57/23/540045723.db2.gz FEVNIDGNEJWAFP-CQSZACIVSA-N -1 0 269.341 2.664 10 30 CFEERM CCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCC(=O)[O-] ZINC000013835257 372051850 /nfs/dbraw/zinc/05/18/50/372051850.db2.gz DGSGPZQBYHSNDL-VMEUEADTSA-N -1 0 272.344 2.688 10 30 CFEERM O=[S@@]1N=C(CCCc2ccc3ccccc3c2)[N-]O1 ZINC000034347669 372505762 /nfs/dbraw/zinc/50/57/62/372505762.db2.gz BTHRBEMCBOHWAA-LJQANCHMSA-N -1 0 274.345 2.675 10 30 CFEERM N#Cc1cc(Cl)cc(CC(=O)[O-])c1C(F)(F)F ZINC000575383043 382763101 /nfs/dbraw/zinc/76/31/01/382763101.db2.gz BSTFULWIAQZQQW-UHFFFAOYSA-N -1 0 263.602 2.858 10 30 CFEERM N#Cc1cc(C(=O)[O-])c(OC(F)F)c(C(F)F)c1 ZINC000575385239 382763889 /nfs/dbraw/zinc/76/38/89/382763889.db2.gz FOZATXCUQWHWBZ-UHFFFAOYSA-N -1 0 263.146 2.795 10 30 CFEERM N#Cc1ccc(C(F)(F)F)c(CC(=O)[O-])c1OC(F)F ZINC000575387162 382764488 /nfs/dbraw/zinc/76/44/88/382764488.db2.gz XSYDIFLENAVXNZ-UHFFFAOYSA-N -1 0 295.163 2.806 10 30 CFEERM N#Cc1cc(OC(F)F)cc(C(=O)[O-])c1C(F)(F)F ZINC000575386810 382764563 /nfs/dbraw/zinc/76/45/63/382764563.db2.gz IHZPLBZMWHCAEB-UHFFFAOYSA-N -1 0 281.136 2.877 10 30 CFEERM N#Cc1cc(CC(=O)[O-])c(OC(F)F)cc1C(F)(F)F ZINC000575386831 382764583 /nfs/dbraw/zinc/76/45/83/382764583.db2.gz JVASEBBILOVFJV-UHFFFAOYSA-N -1 0 295.163 2.806 10 30 CFEERM N#Cc1cc(C(=O)[O-])cc(OC(F)F)c1OC(F)(F)F ZINC000575387231 382764594 /nfs/dbraw/zinc/76/45/94/382764594.db2.gz DGEOVTGBINEZCO-UHFFFAOYSA-N -1 0 297.135 2.756 10 30 CFEERM CCOC(=O)c1ccc(C#N)c([S-])c1OC(F)F ZINC000575388667 382764901 /nfs/dbraw/zinc/76/49/01/382764901.db2.gz RFJUXHUETJHVOX-UHFFFAOYSA-N -1 0 273.260 2.625 10 30 CFEERM CCOC(=O)c1c(C#N)cc([S-])cc1OC(F)F ZINC000575388844 382765108 /nfs/dbraw/zinc/76/51/08/382765108.db2.gz YKJJVQNPIKXYBE-UHFFFAOYSA-N -1 0 273.260 2.625 10 30 CFEERM CCc1ccc(C#N)c(CC(=O)[O-])c1OC(F)(F)F ZINC000575389058 382765149 /nfs/dbraw/zinc/76/51/49/382765149.db2.gz UKKJVBDTPWCTAC-UHFFFAOYSA-N -1 0 273.210 2.646 10 30 CFEERM CCOC(=O)Cc1c([S-])cc(OC(F)F)cc1C#N ZINC000575388812 382765216 /nfs/dbraw/zinc/76/52/16/382765216.db2.gz VQMKPEZWHHHUDH-UHFFFAOYSA-N -1 0 287.287 2.554 10 30 CFEERM CCc1c(C#N)ccc(C(=O)[O-])c1OC(F)(F)F ZINC000575389117 382765386 /nfs/dbraw/zinc/76/53/86/382765386.db2.gz ZAUGPAYBAQZPSL-UHFFFAOYSA-N -1 0 259.183 2.717 10 30 CFEERM CCOC(=O)c1ccc([S-])c(C#N)c1C(F)F ZINC000575389512 382765833 /nfs/dbraw/zinc/76/58/33/382765833.db2.gz SCFOQNJOSVYZJD-UHFFFAOYSA-N -1 0 257.261 2.961 10 30 CFEERM CCOC(=O)Cc1c([S-])ccc(C#N)c1C(F)F ZINC000575389642 382765852 /nfs/dbraw/zinc/76/58/52/382765852.db2.gz VLDXLQSRSVVUKY-UHFFFAOYSA-N -1 0 271.288 2.890 10 30 CFEERM CCOC(=O)Cc1ccc(C#N)c(C(F)F)c1[S-] ZINC000575389656 382765898 /nfs/dbraw/zinc/76/58/98/382765898.db2.gz XAJSUYPALUPKOC-UHFFFAOYSA-N -1 0 271.288 2.890 10 30 CFEERM N#Cc1cc(CC(=O)[O-])c(F)c(SC(F)(F)F)c1 ZINC000575390639 382766398 /nfs/dbraw/zinc/76/63/98/382766398.db2.gz JSOMNRNUVJAKGP-UHFFFAOYSA-N -1 0 279.214 2.936 10 30 CFEERM N#Cc1c(F)c(SC(F)(F)F)ccc1CC(=O)[O-] ZINC000575390773 382766422 /nfs/dbraw/zinc/76/64/22/382766422.db2.gz ZPELUTQPNCUYLZ-UHFFFAOYSA-N -1 0 279.214 2.936 10 30 CFEERM N#Cc1ccc(O)c(CC(=O)[O-])c1SC(F)(F)F ZINC000575391676 382766674 /nfs/dbraw/zinc/76/66/74/382766674.db2.gz DDSOQMZMJUTMLQ-UHFFFAOYSA-N -1 0 277.223 2.503 10 30 CFEERM N#Cc1c(SC(F)(F)F)ccc(O)c1C(=O)[O-] ZINC000575392317 382767101 /nfs/dbraw/zinc/76/71/01/382767101.db2.gz SAUHVMOFQZCZDJ-UHFFFAOYSA-N -1 0 263.196 2.574 10 30 CFEERM COC(=O)c1ccc(C#N)c([O-])c1SC(F)(F)F ZINC000575392345 382767219 /nfs/dbraw/zinc/76/72/19/382767219.db2.gz UQHXZPYQUSGYER-UHFFFAOYSA-N -1 0 277.223 2.662 10 30 CFEERM N#Cc1c(O)c(CC(=O)[O-])ccc1SC(F)(F)F ZINC000575391972 382767230 /nfs/dbraw/zinc/76/72/30/382767230.db2.gz IZDWABUDGHZBRF-UHFFFAOYSA-N -1 0 277.223 2.503 10 30 CFEERM COC(=O)c1cc(C#N)cc(OC(F)(F)F)c1[S-] ZINC000575393261 382767535 /nfs/dbraw/zinc/76/75/35/382767535.db2.gz OBTGOHZYUZDIDO-UHFFFAOYSA-N -1 0 277.223 2.532 10 30 CFEERM COC(=O)c1cc([S-])cc(C(F)(F)F)c1C#N ZINC000575393128 382767562 /nfs/dbraw/zinc/76/75/62/382767562.db2.gz GHKUMVPCLAJKFD-UHFFFAOYSA-N -1 0 261.224 2.652 10 30 CFEERM CCOC(=O)Cc1c(C#N)ccc([S-])c1C(F)(F)F ZINC000575393607 382767925 /nfs/dbraw/zinc/76/79/25/382767925.db2.gz YFISFJHJJXOEOP-UHFFFAOYSA-N -1 0 289.278 2.971 10 30 CFEERM N#Cc1cc(C(=O)[O-])cc(SC(F)(F)F)c1[N+](=O)[O-] ZINC000575394180 382768023 /nfs/dbraw/zinc/76/80/23/382768023.db2.gz OERYVCFRQQZBJW-UHFFFAOYSA-N -1 0 292.194 2.777 10 30 CFEERM COc1cc(C(=O)[O-])cc(SC(F)(F)F)c1C#N ZINC000575394591 382768148 /nfs/dbraw/zinc/76/81/48/382768148.db2.gz LYWWOYUBVPXTDJ-UHFFFAOYSA-N -1 0 277.223 2.877 10 30 CFEERM COc1cc(SC(F)(F)F)c(C(=O)[O-])cc1C#N ZINC000575394630 382768224 /nfs/dbraw/zinc/76/82/24/382768224.db2.gz OYBKTXYXVQUHEV-UHFFFAOYSA-N -1 0 277.223 2.877 10 30 CFEERM N#Cc1cc([N+](=O)[O-])cc(SC(F)(F)F)c1C(=O)[O-] ZINC000575395897 382768848 /nfs/dbraw/zinc/76/88/48/382768848.db2.gz VHPAPLWFKIWWFD-UHFFFAOYSA-N -1 0 292.194 2.777 10 30 CFEERM CCCCNC(=S)N(C)N=Cc1ccccc1C(=O)[O-] ZINC000008580056 170341845 /nfs/dbraw/zinc/34/18/45/170341845.db2.gz BOBXRLCTTBGSCD-MHWRWJLKSA-N -1 0 293.392 2.736 10 30 CFEERM C=CCN(CC=C)c1ncc(C(=O)[O-])cc1Cl ZINC000019844488 170892881 /nfs/dbraw/zinc/89/28/81/170892881.db2.gz CSVLZLILYUYUIF-UHFFFAOYSA-N -1 0 252.701 2.612 10 30 CFEERM Cc1c(C#N)c(NC(=O)c2ccccc2)sc1C(=O)[O-] ZINC000027531122 171519675 /nfs/dbraw/zinc/51/96/75/171519675.db2.gz JHHCWJAEWBUYNB-UHFFFAOYSA-N -1 0 286.312 2.879 10 30 CFEERM CCCC[C@@H](Nc1nc(C)cc(C)c1C#N)C(=O)[O-] ZINC000035663966 172343589 /nfs/dbraw/zinc/34/35/89/172343589.db2.gz TYABTUKPFWYXSG-GFCCVEGCSA-N -1 0 261.325 2.625 10 30 CFEERM O=[N+]([O-])C(Br)=N[N-]c1ccc(Cl)cc1 ZINC000036615463 172640981 /nfs/dbraw/zinc/64/09/81/172640981.db2.gz IUTIPYRQXJIHMA-XFFZJAGNSA-N -1 0 278.493 2.695 10 30 CFEERM C=C(C)CS(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F ZINC000037310233 173112672 /nfs/dbraw/zinc/11/26/72/173112672.db2.gz STJHWDHYUJVPLA-UHFFFAOYSA-N -1 0 292.715 2.527 10 30 CFEERM C[C@@H](SCc1cn2ccccc2c1C#N)C(=O)[O-] ZINC000037417577 173194632 /nfs/dbraw/zinc/19/46/32/173194632.db2.gz CAJDUKBBDFKFGT-SECBINFHSA-N -1 0 260.318 2.517 10 30 CFEERM N#Cc1ccc(OCCCCC(=O)[O-])c(Cl)c1 ZINC000037428577 173199033 /nfs/dbraw/zinc/19/90/33/173199033.db2.gz HOVSFPGZHWTMSF-UHFFFAOYSA-N -1 0 253.685 2.845 10 30 CFEERM C=CCN(C(=O)CC(CC)(CC)C(=O)[O-])C(C)C ZINC000037834064 173791522 /nfs/dbraw/zinc/79/15/22/173791522.db2.gz IFPGTWFKVWFEQW-UHFFFAOYSA-N -1 0 255.358 2.691 10 30 CFEERM O=C1c2cc(-c3ccccc3)ccc2C(=O)C([N+](=O)[O-])=C1[O-] ZINC000039215342 174166298 /nfs/dbraw/zinc/16/62/98/174166298.db2.gz VWUHSESQKDUXQD-UHFFFAOYSA-N -1 0 295.250 2.779 10 30 CFEERM N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C(=O)[O-])cc1 ZINC000040413228 174255230 /nfs/dbraw/zinc/25/52/30/174255230.db2.gz ZXFXGAGDBALJLK-UHFFFAOYSA-N -1 0 284.227 2.957 10 30 CFEERM C=CCN(CC=C)C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000040521660 174310621 /nfs/dbraw/zinc/31/06/21/174310621.db2.gz KLMPAQZIPKAAGF-UHFFFAOYSA-N -1 0 260.293 2.591 10 30 CFEERM C#Cc1cccc(NC(=O)N2CCCC[C@H]2CC(=O)[O-])c1 ZINC000040522134 174310938 /nfs/dbraw/zinc/31/09/38/174310938.db2.gz MXHWMFDDOXFRBE-AWEZNQCLSA-N -1 0 286.331 2.529 10 30 CFEERM C=C(C)CN(CC)C(=O)N(C)c1ccccc1C(=O)[O-] ZINC000040547117 174325473 /nfs/dbraw/zinc/32/54/73/174325473.db2.gz CECMODCALBEWBB-UHFFFAOYSA-N -1 0 276.336 2.839 10 30 CFEERM Cc1ccc(C#N)c(N[C@@H](C(=O)[O-])C2CCCCC2)n1 ZINC000043395309 175035699 /nfs/dbraw/zinc/03/56/99/175035699.db2.gz VKFAZNAIRPRRHI-CYBMUJFWSA-N -1 0 273.336 2.707 10 30 CFEERM CC(C)[C@@H](Nc1c(C#N)cnc2ccccc21)C(=O)[O-] ZINC000043441527 175045792 /nfs/dbraw/zinc/04/57/92/175045792.db2.gz BRSRHRSVFHVKRB-CYBMUJFWSA-N -1 0 269.304 2.628 10 30 CFEERM COc1cc(/C=C/C(=O)[O-])cc(Cl)c1O[C@@H](C)C#N ZINC000043517762 175061633 /nfs/dbraw/zinc/06/16/33/175061633.db2.gz YLUUPLFMVMDUJR-RTMURIBGSA-N -1 0 281.695 2.737 10 30 CFEERM N#Cc1ccc(Cn2cnc3cccc(C(=O)[O-])c32)cc1 ZINC000075936455 176835357 /nfs/dbraw/zinc/83/53/57/176835357.db2.gz OYRJKJJZYMRVAS-UHFFFAOYSA-N -1 0 277.283 2.654 10 30 CFEERM N#Cc1cc(O)cc(-c2cc(C(=O)[O-])ccc2F)c1 ZINC000065341561 303185381 /nfs/dbraw/zinc/18/53/81/303185381.db2.gz KXJIRBVMJCLOGJ-UHFFFAOYSA-N -1 0 257.220 2.768 10 30 CFEERM N#Cc1ccc(F)c(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)c1 ZINC000095495150 303192036 /nfs/dbraw/zinc/19/20/36/303192036.db2.gz ALKNDSCQRLFTQX-UHFFFAOYSA-N -1 0 286.218 2.971 10 30 CFEERM N#Cc1cccc(-c2cnc(Cl)c(C(=O)[O-])c2)c1 ZINC000065347161 303201695 /nfs/dbraw/zinc/20/16/95/303201695.db2.gz GJGSWPWTSNMIGY-UHFFFAOYSA-N -1 0 258.664 2.972 10 30 CFEERM CC(C)N(CCC#N)c1c(F)cccc1C(=O)[O-] ZINC000054204704 519641666 /nfs/dbraw/zinc/64/16/66/519641666.db2.gz NGXHZFRUJYBIRT-UHFFFAOYSA-N -1 0 250.273 2.652 10 30 CFEERM CC(C)[C@@H](Nc1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000052856374 519799736 /nfs/dbraw/zinc/79/97/36/519799736.db2.gz YPLCPXLWQFHYTL-LLVKDONJSA-N -1 0 252.701 2.733 10 30 CFEERM CCC1CCC(Nc2ccnc(C#N)c2)(C(=O)[O-])CC1 ZINC000061811432 519857087 /nfs/dbraw/zinc/85/70/87/519857087.db2.gz HCKZOBZIBWZEPQ-UHFFFAOYSA-N -1 0 273.336 2.789 10 30 CFEERM CC[C@H](C)N(CC(=O)[O-])C(=O)Nc1cc(C#N)ccc1C ZINC000050436238 523929960 /nfs/dbraw/zinc/92/99/60/523929960.db2.gz UIRNYWZKAKZYSC-NSHDSACASA-N -1 0 289.335 2.584 10 30 CFEERM Cc1ccc(C#N)c(Sc2ccc(C(=O)[O-])o2)n1 ZINC000069362736 525992764 /nfs/dbraw/zinc/99/27/64/525992764.db2.gz JSNIMJAGGHINPI-UHFFFAOYSA-N -1 0 260.274 2.704 10 30 CFEERM O=C(/C=C/c1ccc(O)cc1)c1c([O-])cccc1O ZINC000039330081 560081814 /nfs/dbraw/zinc/08/18/14/560081814.db2.gz RRDVFNRGHCRJJQ-RMKNXTFCSA-N -1 0 256.257 2.700 10 30 biogenic,in-vitro CFEERM C=C(C)CS(=O)(=O)[N-]c1nnc(-c2ccccc2)s1 ZINC000223441388 622986730 /nfs/dbraw/zinc/98/67/30/622986730.db2.gz PYPITQFATJROPA-UHFFFAOYSA-N -1 0 295.389 2.523 10 30 CFEERM O=Cc1cc(C#CC(=O)[O-])ccc1OCc1ccccc1 ZINC000757565787 630948722 /nfs/dbraw/zinc/94/87/22/630948722.db2.gz BJPPGUNDTVZMDL-UHFFFAOYSA-N -1 0 280.279 2.514 10 30 CFEERM COc1ccccc1C(=O)N(O)Cc1ccccc1 ZINC000196409876 650769823 /nfs/dbraw/zinc/76/98/23/650769823.db2.gz SEBGERYRHIWYKC-UHFFFAOYSA-N -1 0 257.289 2.727 10 30 CFEERM N#Cc1ccc(-c2ccc(C(=O)[O-])c([N+](=O)[O-])c2)cc1 ZINC000095495039 184998399 /nfs/dbraw/zinc/99/83/99/184998399.db2.gz QLIRVFZNGKNHDR-UHFFFAOYSA-N -1 0 268.228 2.832 10 30 CFEERM O=C([O-])CCCCO/N=C(\c1ccccc1)c1ccnnc1 ZINC000013759457 346232978 /nfs/dbraw/zinc/23/29/78/346232978.db2.gz UWEYOZZHKWGKQN-KNTRCKAVSA-N -1 0 299.330 2.501 10 30 CFEERM O=C([O-])CCCCO/N=C(/c1ccccc1)c1cnccn1 ZINC000013759467 346232982 /nfs/dbraw/zinc/23/29/82/346232982.db2.gz FVQGDTGSCXJZRR-MNDPQUGUSA-N -1 0 299.330 2.501 10 30 CFEERM O=C([O-])C#Cc1ccc(OCc2ccccc2)cc1 ZINC000140565623 347926609 /nfs/dbraw/zinc/92/66/09/347926609.db2.gz UJSMYIMTXYBDCP-UHFFFAOYSA-N -1 0 252.269 2.702 10 30 CFEERM C=C(F)[C@@]1(CC(=O)[O-])CCCN(C(=O)OC(C)(C)C)C1 ZINC000725260743 539609453 /nfs/dbraw/zinc/60/94/53/539609453.db2.gz YWCGECKDHUNZAO-CQSZACIVSA-N -1 0 287.331 2.962 10 30 CFEERM C=C[C@H](Nc1ccc(F)c(Br)c1)C(=O)[O-] ZINC000301021119 348371493 /nfs/dbraw/zinc/37/14/93/348371493.db2.gz KGYZXNQXXRKYGI-VIFPVBQESA-N -1 0 274.089 2.639 10 30 CFEERM C=C[C@@H](Nc1ccc(Br)c(C)c1)C(=O)[O-] ZINC000301012068 348371529 /nfs/dbraw/zinc/37/15/29/348371529.db2.gz GNHYOMAYOBJHLM-SNVBAGLBSA-N -1 0 270.126 2.809 10 30 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endogenous,in-man CFEERM CCCC[C@@H](Nc1nc(C)c(C#N)cc1Cl)C(=O)[O-] ZINC000261600031 619174252 /nfs/dbraw/zinc/17/42/52/619174252.db2.gz PSTILONQJLUMLJ-LLVKDONJSA-N -1 0 281.743 2.970 10 30 CFEERM C=CCC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)[O-] ZINC000262980088 620096227 /nfs/dbraw/zinc/09/62/27/620096227.db2.gz UGSYTRDHNJGABH-LBPRGKRZSA-N -1 0 287.315 2.890 10 30 CFEERM C=C(C)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000164432951 622955436 /nfs/dbraw/zinc/95/54/36/622955436.db2.gz FJSFTEGPBCILJC-CYBMUJFWSA-N -1 0 277.320 2.722 10 30 CFEERM N#Cc1cccc(/N=C\c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000095938520 185034839 /nfs/dbraw/zinc/03/48/39/185034839.db2.gz JHWIEAFZLFHCJM-SXGWCWSVSA-N -1 0 267.244 2.923 10 30 CFEERM CCCOc1ccc(OC)cc1-c1ncc(C#N)c(=O)[n-]1 ZINC000039291427 346343118 /nfs/dbraw/zinc/34/31/18/346343118.db2.gz DYKSYOILKQVOHZ-UHFFFAOYSA-N -1 0 285.303 2.518 10 30 CFEERM N#Cc1cnc(-c2ccccc2OCC2CC2)[n-]c1=O ZINC000039291425 346343630 /nfs/dbraw/zinc/34/36/30/346343630.db2.gz 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Cc1ccc(C#N)cc1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000050429799 526004612 /nfs/dbraw/zinc/00/46/12/526004612.db2.gz BQKUUQHOPZDQOL-QWHCGFSZSA-N -1 0 286.331 2.696 10 30 CFEERM N#Cc1ccc(Cl)cc1N1CCCC[C@@H]1C(=O)[O-] ZINC000062784908 526634076 /nfs/dbraw/zinc/63/40/76/526634076.db2.gz FSYXPXHQIHEYTB-LLVKDONJSA-N -1 0 264.712 2.655 10 30 CFEERM N#Cc1ccc(N2CCCC[C@@H]2CCC(=O)[O-])cc1 ZINC000050923859 526643206 /nfs/dbraw/zinc/64/32/06/526643206.db2.gz LFJVHRPESFMFTG-CYBMUJFWSA-N -1 0 258.321 2.782 10 30 CFEERM CCCCCNC(=O)C(C#N)=C([O-])c1cccc2cc[nH]c21 ZINC000173944753 623375422 /nfs/dbraw/zinc/37/54/22/623375422.db2.gz BLWOBYZPZXGXFU-AWEZNQCLSA-N -1 0 297.358 2.797 10 30 CFEERM O=Cc1ccc(OCc2ccccc2)c(C#CC(=O)[O-])c1 ZINC000757569653 630635749 /nfs/dbraw/zinc/63/57/49/630635749.db2.gz VITLKIMORZUZRN-UHFFFAOYSA-N -1 0 280.279 2.514 10 30 CFEERM N#CCSc1ccc(Br)c(C(=O)[O-])c1 ZINC000160399497 348018347 /nfs/dbraw/zinc/01/83/47/348018347.db2.gz ZGONSRNPTBVIPY-UHFFFAOYSA-N -1 0 272.123 2.763 10 30 CFEERM C=C[C@@H](Nc1ccc(F)cc1Br)C(=O)[O-] ZINC000301052711 348371542 /nfs/dbraw/zinc/37/15/42/348371542.db2.gz WRYKBSZCOJPRSI-MRVPVSSYSA-N -1 0 274.089 2.639 10 30 CFEERM N#Cc1cc(OC(F)F)c(CC(=O)[O-])c(C(F)(F)F)c1 ZINC000514273004 348640688 /nfs/dbraw/zinc/64/06/88/348640688.db2.gz MLGGQDJGDIVCLX-UHFFFAOYSA-N -1 0 295.163 2.806 10 30 CFEERM N#Cc1c(CC(=O)[O-])ccc(C(F)F)c1OC(F)F ZINC000514275989 348641287 /nfs/dbraw/zinc/64/12/87/348641287.db2.gz NBLKGNWROZQVFV-UHFFFAOYSA-N -1 0 277.173 2.724 10 30 CFEERM N#Cc1cc(Cl)c(CC(=O)[O-])cc1C(F)(F)F ZINC000514274652 348641333 /nfs/dbraw/zinc/64/13/33/348641333.db2.gz BDYDCWWEUKZQMI-UHFFFAOYSA-N -1 0 263.602 2.858 10 30 CFEERM C=CCN(CC=C)[C@H](C(=O)[O-])c1ccc(COC)cc1 ZINC000584595610 348683157 /nfs/dbraw/zinc/68/31/57/348683157.db2.gz QYLWNTNIKNTSJA-HNNXBMFYSA-N -1 0 275.348 2.633 10 30 CFEERM C[C@@](O)(/C=C/c1cccc(C(=O)[O-])c1)C1(C#N)CCC1 ZINC000584597345 348684335 /nfs/dbraw/zinc/68/43/35/348684335.db2.gz GHSNVCBAWKXSAB-RZIFZGNASA-N -1 0 271.316 2.843 10 30 CFEERM CCCC[C@@H](Nc1c(F)cc(C#N)cc1F)C(=O)[O-] ZINC000133549495 187692401 /nfs/dbraw/zinc/69/24/01/187692401.db2.gz JYYVBUDGEIOMQH-LLVKDONJSA-N -1 0 268.263 2.892 10 30 CFEERM N#Cc1cc(CC(=O)[O-])cc(C(F)(F)F)c1Cl ZINC000575383039 382763214 /nfs/dbraw/zinc/76/32/14/382763214.db2.gz BPRSCUJRIQXEAV-UHFFFAOYSA-N -1 0 263.602 2.858 10 30 CFEERM N#Cc1cc(Cl)c(OC(F)(F)F)cc1C(=O)[O-] ZINC000575382867 382763230 /nfs/dbraw/zinc/76/32/30/382763230.db2.gz KBFDPCDQZNZZTB-UHFFFAOYSA-N -1 0 265.574 2.808 10 30 CFEERM N#Cc1ccc(C(=O)[O-])c(OC(F)(F)F)c1Cl ZINC000575382837 382763235 /nfs/dbraw/zinc/76/32/35/382763235.db2.gz FDZULJBBLLTQLU-UHFFFAOYSA-N -1 0 265.574 2.808 10 30 CFEERM N#Cc1cc(OC(F)F)c(C(F)F)cc1C(=O)[O-] ZINC000575385357 382763929 /nfs/dbraw/zinc/76/39/29/382763929.db2.gz MQOKGRUXDMMMGW-UHFFFAOYSA-N -1 0 263.146 2.795 10 30 CFEERM N#Cc1ccc(OC(F)F)c(C(F)(F)F)c1C(=O)[O-] ZINC000575386861 382764515 /nfs/dbraw/zinc/76/45/15/382764515.db2.gz LTHKHIGCPIZMAA-UHFFFAOYSA-N -1 0 281.136 2.877 10 30 CFEERM N#Cc1c(C(F)(F)F)ccc(OC(F)F)c1C(=O)[O-] ZINC000575387091 382764609 /nfs/dbraw/zinc/76/46/09/382764609.db2.gz USCUGQHKXRHLLJ-UHFFFAOYSA-N -1 0 281.136 2.877 10 30 CFEERM CCOC(=O)c1ccc(C#N)c(OC(F)F)c1[S-] ZINC000575388482 382764903 /nfs/dbraw/zinc/76/49/03/382764903.db2.gz KKBVZBZCXFHFIR-UHFFFAOYSA-N -1 0 273.260 2.625 10 30 CFEERM CCc1ccc(C#N)c(C(=O)[O-])c1OC(F)(F)F ZINC000575388902 382765158 /nfs/dbraw/zinc/76/51/58/382765158.db2.gz JHVBTCMXGRDPOP-UHFFFAOYSA-N -1 0 259.183 2.717 10 30 CFEERM CCOC(=O)Cc1cc(C#N)cc([S-])c1C(F)F ZINC000575389293 382765393 /nfs/dbraw/zinc/76/53/93/382765393.db2.gz KAKUNCHKMKEQPY-UHFFFAOYSA-N -1 0 271.288 2.890 10 30 CFEERM CCc1c(C(F)(F)F)ccc(C#N)c1CC(=O)[O-] ZINC000575389211 382765490 /nfs/dbraw/zinc/76/54/90/382765490.db2.gz CCISNNIKFXBLLM-UHFFFAOYSA-N -1 0 257.211 2.767 10 30 CFEERM CCOC(=O)Cc1ccc(C(F)F)c([S-])c1C#N ZINC000575389304 382765553 /nfs/dbraw/zinc/76/55/53/382765553.db2.gz KYNSIODGZVGLHC-UHFFFAOYSA-N -1 0 271.288 2.890 10 30 CFEERM CCc1cc(C#N)cc(CC(=O)[O-])c1C(F)(F)F ZINC000575389914 382766132 /nfs/dbraw/zinc/76/61/32/382766132.db2.gz VCQTUZYGSLMTEE-UHFFFAOYSA-N -1 0 257.211 2.767 10 30 CFEERM N#Cc1ccc(SC(F)(F)F)c(CC(=O)[O-])c1O ZINC000575392181 382767053 /nfs/dbraw/zinc/76/70/53/382767053.db2.gz OGAQSECLKCBZPO-UHFFFAOYSA-N -1 0 277.223 2.503 10 30 CFEERM COC(=O)c1ccc([O-])c(C#N)c1SC(F)(F)F ZINC000575392040 382767162 /nfs/dbraw/zinc/76/71/62/382767162.db2.gz MUCGWSZOEUXSKL-UHFFFAOYSA-N -1 0 277.223 2.662 10 30 CFEERM N#Cc1cc(SC(F)(F)F)c(CC(=O)[O-])cc1O ZINC000575392292 382767319 /nfs/dbraw/zinc/76/73/19/382767319.db2.gz RKXCCKSFEBACOC-UHFFFAOYSA-N -1 0 277.223 2.503 10 30 CFEERM COC(=O)Cc1c([S-])c(C#N)ccc1C(F)(F)F ZINC000575393265 382767554 /nfs/dbraw/zinc/76/75/54/382767554.db2.gz OFHNBYMXMVWBAT-UHFFFAOYSA-N -1 0 275.251 2.581 10 30 CFEERM COC(=O)c1cc([S-])c(C#N)cc1C(F)(F)F ZINC000575393255 382767591 /nfs/dbraw/zinc/76/75/91/382767591.db2.gz NJHRLNXSUFIGIU-UHFFFAOYSA-N -1 0 261.224 2.652 10 30 CFEERM COC(=O)c1c(C#N)ccc([S-])c1C(F)(F)F ZINC000575393179 382767653 /nfs/dbraw/zinc/76/76/53/382767653.db2.gz JGPKAJIKJHRVDK-UHFFFAOYSA-N -1 0 261.224 2.652 10 30 CFEERM CCOC(=O)Cc1c(C#N)ccc(C(F)(F)F)c1[S-] ZINC000575393554 382767657 /nfs/dbraw/zinc/76/76/57/382767657.db2.gz UUVPWVDMECIRRH-UHFFFAOYSA-N -1 0 289.278 2.971 10 30 CFEERM COC(=O)c1c([S-])c(C#N)ccc1C(F)(F)F ZINC000575393629 382767832 /nfs/dbraw/zinc/76/78/32/382767832.db2.gz ZMRWUZHZBONJDR-UHFFFAOYSA-N -1 0 261.224 2.652 10 30 CFEERM COc1cc(SC(F)(F)F)c(CC(=O)[O-])cc1C#N ZINC000575394153 382767897 /nfs/dbraw/zinc/76/78/97/382767897.db2.gz FXJNVOUQRDTVKF-UHFFFAOYSA-N -1 0 291.250 2.806 10 30 CFEERM COc1c(C#N)ccc(SC(F)(F)F)c1C(=O)[O-] ZINC000575394185 382767929 /nfs/dbraw/zinc/76/79/29/382767929.db2.gz GSYBLUYSUDMPJB-UHFFFAOYSA-N -1 0 277.223 2.877 10 30 CFEERM N#Cc1c(SC(F)(F)F)cc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000575394819 382768433 /nfs/dbraw/zinc/76/84/33/382768433.db2.gz WKCRRBROMYLIJI-UHFFFAOYSA-N -1 0 292.194 2.777 10 30 CFEERM N#Cc1cc(SC(F)(F)F)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC000575394831 382768470 /nfs/dbraw/zinc/76/84/70/382768470.db2.gz WPEGBMNMDGHSFD-UHFFFAOYSA-N -1 0 292.194 2.777 10 30 CFEERM COc1c(SC(F)(F)F)ccc(C(=O)[O-])c1C#N ZINC000575394991 382768511 /nfs/dbraw/zinc/76/85/11/382768511.db2.gz RNTQVYLSQMVXAT-UHFFFAOYSA-N -1 0 277.223 2.877 10 30 CFEERM N#Cc1c(Br)ccc([O-])c1Br ZINC000575695576 382789956 /nfs/dbraw/zinc/78/99/56/382789956.db2.gz TUIBRDHZTHPIAJ-UHFFFAOYSA-N -1 0 276.915 2.789 10 30 CFEERM COc1ccc(C)cc1/C(CC(=O)C(F)(F)F)=N\[O-] ZINC000584643928 383113255 /nfs/dbraw/zinc/11/32/55/383113255.db2.gz WSHBQFSPTHUPFO-SXGWCWSVSA-N -1 0 275.226 2.703 10 30 CFEERM CCCC[C@@H](Nc1ccc(C#N)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000094592456 184822569 /nfs/dbraw/zinc/82/25/69/184822569.db2.gz DUAYHIASVRWJFG-LLVKDONJSA-N -1 0 277.280 2.522 10 30 CFEERM C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)C[C@@H](O)CC(=C)[C@@H]2C1 ZINC000252506042 393936355 /nfs/dbraw/zinc/93/63/55/393936355.db2.gz OJYAVFSVHFLUKN-UKTARXLSSA-N -1 0 250.338 2.761 10 30 CFEERM N#Cc1ccccc1N1CCc2sccc2[C@H]1C(=O)[O-] ZINC000044592060 134910732 /nfs/dbraw/zinc/91/07/32/134910732.db2.gz HJFQSRZNLLOGJT-AWEZNQCLSA-N -1 0 284.340 2.808 10 30 CFEERM CC1=C(C#N)C(=O)[N-]C(=O)C1=NNc1ccccc1 ZINC000006694172 170226871 /nfs/dbraw/zinc/22/68/71/170226871.db2.gz OIMRCLBUTPELBG-WUKNDPDISA-N -1 0 254.249 2.676 10 30 CFEERM N#Cc1ccc(C(=O)c2ccc(F)cc2)c(C(=O)[O-])c1 ZINC000022055194 171351319 /nfs/dbraw/zinc/35/13/19/171351319.db2.gz CXSSLYRYEOIJJZ-UHFFFAOYSA-N -1 0 269.231 2.627 10 30 in-vitro CFEERM N#Cc1cc([N+](=O)[O-])ccc1Nc1cccc(C(=O)[O-])c1 ZINC000037406556 173182617 /nfs/dbraw/zinc/18/26/17/173182617.db2.gz LLJFHBUXBGRGGF-UHFFFAOYSA-N -1 0 283.243 2.908 10 30 CFEERM Cc1cc2ccccc2c(C)c1CC1=N[S@](=O)O[N-]1 ZINC000040454572 174267323 /nfs/dbraw/zinc/26/73/23/174267323.db2.gz MRVHMGAWMUJMHC-IBGZPJMESA-N -1 0 274.345 2.511 10 30 CFEERM C=C(C)CN(CC)C(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000040547202 174325302 /nfs/dbraw/zinc/32/53/02/174325302.db2.gz VDUHNXWPAKFVMA-UHFFFAOYSA-N -1 0 290.363 2.535 10 30 CFEERM C=C(C)CN(CC)C(=O)N[C@@]1(C(=O)[O-])CCC[C@@H](C)C1 ZINC000041035963 174458871 /nfs/dbraw/zinc/45/88/71/174458871.db2.gz RMEYIGOSTYAIBO-DOMZBBRYSA-N -1 0 282.384 2.628 10 30 CFEERM C=C(C)CN(CC)C(=O)N[C@@]1(C(=O)[O-])CCC[C@H](C)C1 ZINC000041035961 174458875 /nfs/dbraw/zinc/45/88/75/174458875.db2.gz RMEYIGOSTYAIBO-WFASDCNBSA-N -1 0 282.384 2.628 10 30 CFEERM N#Cc1ccc(NCC2(CC(=O)[O-])CCCCC2)nc1 ZINC000043413613 175037658 /nfs/dbraw/zinc/03/76/58/175037658.db2.gz NPZMTJZXRQUGED-UHFFFAOYSA-N -1 0 273.336 2.790 10 30 CFEERM C[C@H](C#N)Oc1c(Br)cccc1/C=C/C(=O)[O-] ZINC000043517866 175061470 /nfs/dbraw/zinc/06/14/70/175061470.db2.gz NURQNLTVXNVLQD-HQZHTGGTSA-N -1 0 296.120 2.838 10 30 CFEERM N#Cc1cc(-c2ccc(C(=O)[O-])cn2)ccc1Cl ZINC000065348310 303179137 /nfs/dbraw/zinc/17/91/37/303179137.db2.gz GHQPLAPBAYICNI-UHFFFAOYSA-N -1 0 258.664 2.972 10 30 CFEERM N#Cc1c[n-]c2cc(OC(F)(F)F)c([N+](=O)[O-])cc2c1=O ZINC000095937934 303213554 /nfs/dbraw/zinc/21/35/54/303213554.db2.gz PDFZXGKDJKKKLK-UHFFFAOYSA-N -1 0 299.164 2.619 10 30 CFEERM Cc1ccc(C#N)c(N2CCC[C@H](CC(=O)[O-])C2)c1 ZINC000054297423 525991351 /nfs/dbraw/zinc/99/13/51/525991351.db2.gz PIBCDNVQWMDBOQ-GFCCVEGCSA-N -1 0 258.321 2.558 10 30 CFEERM Cc1ccc(C#N)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000050429798 526003711 /nfs/dbraw/zinc/00/37/11/526003711.db2.gz BQKUUQHOPZDQOL-CHWSQXEVSA-N -1 0 286.331 2.696 10 30 CFEERM N#Cc1ccc(F)cc1CN1CCC(CCC(=O)[O-])CC1 ZINC000069401743 526640616 /nfs/dbraw/zinc/64/06/16/526640616.db2.gz GLEMSVNUGPEJFI-UHFFFAOYSA-N -1 0 290.338 2.774 10 30 CFEERM CCC[C@@H](Nc1nc(C(F)(F)F)ccc1C#N)C(=O)[O-] ZINC000094334586 620001979 /nfs/dbraw/zinc/00/19/79/620001979.db2.gz FVSUYTJPSZHUQI-MRVPVSSYSA-N -1 0 287.241 2.637 10 30 CFEERM C[C@@H]1CN(c2ccc(C(F)(F)F)c(C#N)c2)C[C@H]1C(=O)[O-] ZINC000235328976 348225952 /nfs/dbraw/zinc/22/59/52/348225952.db2.gz VSRNAJVDJIKGTK-LDYMZIIASA-N -1 0 298.264 2.734 10 30 CFEERM N#CCSc1cc(Br)ccc1C(=O)[O-] ZINC000228029129 348193497 /nfs/dbraw/zinc/19/34/97/348193497.db2.gz XJUBEYBBNWJQGE-UHFFFAOYSA-N -1 0 272.123 2.763 10 30 CFEERM CCc1cc(Br)c(C(=O)[O-])c(C#N)c1 ZINC000307161142 348396592 /nfs/dbraw/zinc/39/65/92/348396592.db2.gz WTGJSASEPFIMFV-UHFFFAOYSA-N -1 0 254.083 2.581 10 30 CFEERM N#Cc1cc(OC(F)(F)F)cc(C(=O)[O-])c1Cl ZINC000514272144 348640668 /nfs/dbraw/zinc/64/06/68/348640668.db2.gz FNCSABQKQKFTOI-UHFFFAOYSA-N -1 0 265.574 2.808 10 30 CFEERM N#Cc1c(C(=O)[O-])ccc(OC(F)(F)F)c1OC(F)F ZINC000514272547 348640693 /nfs/dbraw/zinc/64/06/93/348640693.db2.gz TZJQYGNIVWFNTE-UHFFFAOYSA-N -1 0 297.135 2.756 10 30 CFEERM N#Cc1cc(OC(F)(F)F)cc(Cl)c1C(=O)[O-] ZINC000514271556 348640727 /nfs/dbraw/zinc/64/07/27/348640727.db2.gz CKZJALJTGGEQEA-UHFFFAOYSA-N -1 0 265.574 2.808 10 30 CFEERM N#Cc1ccc(CC(=O)[O-])c(Cl)c1C(F)(F)F ZINC000514276070 348641279 /nfs/dbraw/zinc/64/12/79/348641279.db2.gz WDUXFGGAHPEVFM-UHFFFAOYSA-N -1 0 263.602 2.858 10 30 CFEERM C=CCN(CC=C)[C@@H](C(=O)[O-])c1ccc(COC)cc1 ZINC000584595611 348683058 /nfs/dbraw/zinc/68/30/58/348683058.db2.gz QYLWNTNIKNTSJA-OAHLLOKOSA-N -1 0 275.348 2.633 10 30 CFEERM C=CCC[C@H]1CCC[C@@H](C(=O)[O-])C12OCCCO2 ZINC000584615852 348690826 /nfs/dbraw/zinc/69/08/26/348690826.db2.gz LPSNVUQQQVUAQJ-RYUDHWBXSA-N -1 0 254.326 2.587 10 30 CFEERM C=C[C@@H](C(=O)[O-])N(C)Cc1ccccc1Br ZINC000301021959 539815613 /nfs/dbraw/zinc/81/56/13/539815613.db2.gz KPJWMJQEQUKUAF-NSHDSACASA-N -1 0 284.153 2.520 10 30 CFEERM C=C=CC(=O)c1csc(=NC(=O)OC(C)(C)C)[n-]1 ZINC000685959679 541474415 /nfs/dbraw/zinc/47/44/15/541474415.db2.gz RCEXSVGWQDZWPQ-UHFFFAOYSA-N -1 0 266.322 2.696 10 30 CFEERM C=CC[C@]1(C(=O)[O-])c2ccccc2C(=O)N1Cc1ccco1 ZINC000064873832 373837283 /nfs/dbraw/zinc/83/72/83/373837283.db2.gz LPFDCVHKVJHRNJ-QGZVFWFLSA-N -1 0 297.310 2.792 10 30 CFEERM Cc1cc(Br)c2[n-]cc(C#N)c(=O)c2c1 ZINC000019436347 291661228 /nfs/dbraw/zinc/66/12/28/291661228.db2.gz LFHQLXNXLKYIOF-UHFFFAOYSA-N -1 0 263.094 2.883 10 30 CFEERM N#Cc1cc(Cl)c(C(=O)[O-])c(Br)c1 ZINC000306607727 382459051 /nfs/dbraw/zinc/45/90/51/382459051.db2.gz UVVRVFZFLFVFGQ-UHFFFAOYSA-N -1 0 260.474 2.672 10 30 CFEERM N#Cc1cc(CC(=O)[O-])c(C(F)(F)F)cc1Cl ZINC000575383030 382763196 /nfs/dbraw/zinc/76/31/96/382763196.db2.gz AYRWYSLKNQQLMA-UHFFFAOYSA-N -1 0 263.602 2.858 10 30 CFEERM N#Cc1c(Cl)cc(CC(=O)[O-])cc1C(F)(F)F ZINC000575383358 382763399 /nfs/dbraw/zinc/76/33/99/382763399.db2.gz RAKNFCMGKKPNHC-UHFFFAOYSA-N -1 0 263.602 2.858 10 30 CFEERM N#Cc1c(OC(F)F)ccc(CC(=O)[O-])c1C(F)(F)F ZINC000575386707 382764423 /nfs/dbraw/zinc/76/44/23/382764423.db2.gz BISBUUKPGRBALB-UHFFFAOYSA-N -1 0 295.163 2.806 10 30 CFEERM N#Cc1cc(C(=O)[O-])c(OC(F)F)cc1C(F)(F)F ZINC000575386843 382764513 /nfs/dbraw/zinc/76/45/13/382764513.db2.gz KVQIMTGOBLTKDA-UHFFFAOYSA-N -1 0 281.136 2.877 10 30 CFEERM N#Cc1cc(C(F)(F)F)c(C(=O)[O-])cc1OC(F)F ZINC000575387126 382764524 /nfs/dbraw/zinc/76/45/24/382764524.db2.gz WISIWRKAXXIBAI-UHFFFAOYSA-N -1 0 281.136 2.877 10 30 CFEERM N#Cc1cc(OC(F)F)cc(OC(F)(F)F)c1C(=O)[O-] ZINC000575388228 382764809 /nfs/dbraw/zinc/76/48/09/382764809.db2.gz OZTOXBUHPJDSOV-UHFFFAOYSA-N -1 0 297.135 2.756 10 30 CFEERM CCOC(=O)c1cc(OC(F)F)cc([S-])c1C#N ZINC000575388610 382764831 /nfs/dbraw/zinc/76/48/31/382764831.db2.gz NQZVLFYUYHBAMJ-UHFFFAOYSA-N -1 0 273.260 2.625 10 30 CFEERM N#Cc1cc(OC(F)F)c(C(=O)[O-])c(OC(F)(F)F)c1 ZINC000575388542 382764896 /nfs/dbraw/zinc/76/48/96/382764896.db2.gz XWQAYTRIBAOGSW-UHFFFAOYSA-N -1 0 297.135 2.756 10 30 CFEERM CCOC(=O)c1cc(C(F)F)c([S-])cc1C#N ZINC000575389253 382765496 /nfs/dbraw/zinc/76/54/96/382765496.db2.gz IDAYWUMKFMSTEO-UHFFFAOYSA-N -1 0 257.261 2.961 10 30 CFEERM CCc1cc(OC(F)(F)F)c(CC(=O)[O-])cc1C#N ZINC000575389101 382765559 /nfs/dbraw/zinc/76/55/59/382765559.db2.gz XQJFVMLXYPIKGA-UHFFFAOYSA-N -1 0 273.210 2.646 10 30 CFEERM CCc1c(C#N)c(CC(=O)[O-])ccc1C(F)(F)F ZINC000575389600 382765760 /nfs/dbraw/zinc/76/57/60/382765760.db2.gz LXHTYHJUTPEICQ-UHFFFAOYSA-N -1 0 257.211 2.767 10 30 CFEERM CCOC(=O)Cc1cc(C#N)cc(C(F)F)c1[S-] ZINC000575389518 382765787 /nfs/dbraw/zinc/76/57/87/382765787.db2.gz SLSXVLNIVABBDV-UHFFFAOYSA-N -1 0 271.288 2.890 10 30 CFEERM CCOC(=O)c1c([S-])cc(C#N)cc1C(F)F ZINC000575389471 382765831 /nfs/dbraw/zinc/76/58/31/382765831.db2.gz ODPFQMPPVSUIOU-UHFFFAOYSA-N -1 0 257.261 2.961 10 30 CFEERM CCOC(=O)Cc1c([S-])cc(C#N)cc1C(F)F ZINC000575389507 382765862 /nfs/dbraw/zinc/76/58/62/382765862.db2.gz RMARANJFWUZVIN-UHFFFAOYSA-N -1 0 271.288 2.890 10 30 CFEERM N#Cc1cc(C(=O)[O-])cc(C=O)c1SC(F)(F)F ZINC000575390880 382766308 /nfs/dbraw/zinc/76/63/08/382766308.db2.gz AHJBUBCBBBITGA-UHFFFAOYSA-N -1 0 275.207 2.681 10 30 CFEERM N#Cc1c(CC(=O)[O-])cc(F)cc1SC(F)(F)F ZINC000575390708 382766401 /nfs/dbraw/zinc/76/64/01/382766401.db2.gz SNWMZSNOTVTMEQ-UHFFFAOYSA-N -1 0 279.214 2.936 10 30 CFEERM N#Cc1cc(C(=O)[O-])c(C=O)cc1SC(F)(F)F ZINC000575391528 382766732 /nfs/dbraw/zinc/76/67/32/382766732.db2.gz PSAFXTSJJYFNME-UHFFFAOYSA-N -1 0 275.207 2.681 10 30 CFEERM N#Cc1ccc(O)c(C(=O)[O-])c1SC(F)(F)F ZINC000575391981 382767133 /nfs/dbraw/zinc/76/71/33/382767133.db2.gz JKDUFDCIVLLEMB-UHFFFAOYSA-N -1 0 263.196 2.574 10 30 CFEERM COC(=O)c1ccc(C(F)(F)F)c(C#N)c1[S-] ZINC000575393020 382767245 /nfs/dbraw/zinc/76/72/45/382767245.db2.gz BXAVTCZHJHBOKN-UHFFFAOYSA-N -1 0 261.224 2.652 10 30 CFEERM CCOC(=O)Cc1ccc(C#N)c(C(F)(F)F)c1[S-] ZINC000575393158 382767546 /nfs/dbraw/zinc/76/75/46/382767546.db2.gz IBFUWUMSRDITFU-UHFFFAOYSA-N -1 0 289.278 2.971 10 30 CFEERM COC(=O)Cc1c(C#N)ccc([S-])c1C(F)(F)F ZINC000575393249 382767557 /nfs/dbraw/zinc/76/75/57/382767557.db2.gz MWQIBMMRKFSEBE-UHFFFAOYSA-N -1 0 275.251 2.581 10 30 CFEERM COC(=O)Cc1cc(C#N)c([S-])cc1C(F)(F)F ZINC000575393243 382767578 /nfs/dbraw/zinc/76/75/78/382767578.db2.gz MOVFJALCKSMOIS-UHFFFAOYSA-N -1 0 275.251 2.581 10 30 CFEERM COC(=O)c1cc(OC(F)(F)F)cc([S-])c1C#N ZINC000575393241 382767620 /nfs/dbraw/zinc/76/76/20/382767620.db2.gz MNCFCKGOKXBKJI-UHFFFAOYSA-N -1 0 277.223 2.532 10 30 CFEERM COc1cc(C#N)c(C(=O)[O-])cc1SC(F)(F)F ZINC000575394126 382767823 /nfs/dbraw/zinc/76/78/23/382767823.db2.gz DNPWAKGLQWMKKT-UHFFFAOYSA-N -1 0 277.223 2.877 10 30 CFEERM COC(=O)Cc1ccc(C#N)c(C(F)(F)F)c1[S-] ZINC000575393642 382767844 /nfs/dbraw/zinc/76/78/44/382767844.db2.gz ZYHKDRGACJVOGY-UHFFFAOYSA-N -1 0 275.251 2.581 10 30 CFEERM CCOC(=O)c1ccc(C#N)c(OC(F)(F)F)c1[S-] ZINC000575393612 382767889 /nfs/dbraw/zinc/76/78/89/382767889.db2.gz YMFVJNNZWKBXTL-UHFFFAOYSA-N -1 0 291.250 2.922 10 30 CFEERM COC(=O)c1c([S-])cc(C#N)cc1C(F)(F)F ZINC000575393588 382767953 /nfs/dbraw/zinc/76/79/53/382767953.db2.gz XGKODAPKZNJTTL-UHFFFAOYSA-N -1 0 261.224 2.652 10 30 CFEERM COc1ccc(SC(F)(F)F)c(C#N)c1C(=O)[O-] ZINC000575395049 382768552 /nfs/dbraw/zinc/76/85/52/382768552.db2.gz WMMSWICEINFOTK-UHFFFAOYSA-N -1 0 277.223 2.877 10 30 CFEERM CCOC(=O)C(=C[O-])c1ccc(Cl)c(Cl)c1 ZINC000214085854 382776981 /nfs/dbraw/zinc/77/69/81/382776981.db2.gz CWYWDCAPYBFXKY-MRVPVSSYSA-N -1 0 261.104 2.839 10 30 CFEERM 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CFEERM N#Cc1c(SC(F)(F)F)ccc(C(=O)[O-])c1[N+](=O)[O-] ZINC000575395941 382768985 /nfs/dbraw/zinc/76/89/85/382768985.db2.gz XGAMDSDDPAOUHY-UHFFFAOYSA-N -1 0 292.194 2.777 10 30 CFEERM N#Cc1cc(I)cc(C(F)F)c1[O-] ZINC000575666749 382782739 /nfs/dbraw/zinc/78/27/39/382782739.db2.gz ASCLXNQWDZEFLP-UHFFFAOYSA-N -1 0 295.026 2.806 10 30 CFEERM N#CCc1c(I)ccc(F)c1[S-] ZINC000575704336 382791997 /nfs/dbraw/zinc/79/19/97/382791997.db2.gz CLBJLQCXSGEJIR-UHFFFAOYSA-N -1 0 293.104 2.785 10 30 CFEERM Cc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)cc1 ZINC000254429668 383466748 /nfs/dbraw/zinc/46/67/48/383466748.db2.gz GGJICRARNFIIQK-UHFFFAOYSA-N -1 0 268.292 2.695 10 30 CFEERM O=C([O-])c1cccc(/N=C/c2ccc3c(c2)OCO3)c1 ZINC000000571040 169670492 /nfs/dbraw/zinc/67/04/92/169670492.db2.gz KNBDWHPZIJOOJX-LZYBPNLTSA-N -1 0 269.256 2.864 10 30 CFEERM O=[S@]1N=C(Cc2ccc3c(Cl)cccc3c2)[N-]O1 ZINC000006094455 170175591 /nfs/dbraw/zinc/17/55/91/170175591.db2.gz AFSHNJLKCYAWRX-SFHVURJKSA-N -1 0 280.736 2.548 10 30 CFEERM 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CFEERM C=C(Cl)CS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000036894099 172785893 /nfs/dbraw/zinc/78/58/93/172785893.db2.gz LQTDMFJYVJYCCD-UHFFFAOYSA-N -1 0 295.143 2.564 10 30 CFEERM C[C@H](SCc1cn2ccccc2c1C#N)C(=O)[O-] ZINC000037417575 173194971 /nfs/dbraw/zinc/19/49/71/173194971.db2.gz CAJDUKBBDFKFGT-VIFPVBQESA-N -1 0 260.318 2.517 10 30 CFEERM N#Cc1ccccc1[N-]S(=O)(=O)C1CCCCC1 ZINC000038137389 174133841 /nfs/dbraw/zinc/13/38/41/174133841.db2.gz BCUWHTGBDQKUTR-UHFFFAOYSA-N -1 0 264.350 2.633 10 30 CFEERM N#CCc1nc(-c2ccccc2)c(CC(=O)[O-])s1 ZINC000040541661 174322783 /nfs/dbraw/zinc/32/27/83/174322783.db2.gz WSHDKLUOCZHHJV-UHFFFAOYSA-N -1 0 258.302 2.503 10 30 CFEERM C=C(C)CN(CC)C(=O)N[C@H](CC(=O)[O-])c1ccccc1 ZINC000040547110 174325392 /nfs/dbraw/zinc/32/53/92/174325392.db2.gz SEEOPAHUXCKFEQ-CQSZACIVSA-N -1 0 290.363 2.810 10 30 CFEERM C=C(C)CN(CC)C(=O)Nc1ccc(C(=O)[O-])cc1O ZINC000040547219 174325654 /nfs/dbraw/zinc/32/56/54/174325654.db2.gz DFMYUEFOYWDEDI-UHFFFAOYSA-N -1 0 278.308 2.520 10 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256.236 2.645 10 30 CFEERM C=CC1CCN(C(=O)c2cc(C(=O)[O-])c(CC)o2)CC1 ZINC000261669604 329976530 /nfs/dbraw/zinc/97/65/30/329976530.db2.gz OYFOHSKCENDUNK-UHFFFAOYSA-N -1 0 277.320 2.578 10 30 CFEERM C=CCC[C@H](NC(=O)[C@@H]1C[C@H]1C1CCCCC1)C(=O)[O-] ZINC000263020809 330039096 /nfs/dbraw/zinc/03/90/96/330039096.db2.gz YBLCQHJDHNUYJD-MJBXVCDLSA-N -1 0 279.380 2.738 10 30 CFEERM N#Cc1ccc(-c2nc(C(=O)[O-])n3ccccc23)cc1 ZINC000536957560 330383572 /nfs/dbraw/zinc/38/35/72/330383572.db2.gz FGLXHDUUXBHKJC-UHFFFAOYSA-N -1 0 263.256 2.571 10 30 CFEERM CC(C)CN(CC(=O)[O-])c1ccc(C#N)c(Cl)c1 ZINC000062742550 519712239 /nfs/dbraw/zinc/71/22/39/519712239.db2.gz DNMRRAAMLIBANM-UHFFFAOYSA-N -1 0 266.728 2.759 10 30 CFEERM CCCCCCCCNC(=O)N[C@H](CCC)C(=O)[O-] ZINC000059088383 520033290 /nfs/dbraw/zinc/03/32/90/520033290.db2.gz JIUDTYSUEKRVMD-GFCCVEGCSA-N -1 0 272.389 2.899 10 30 CFEERM CCC[C@@H](Nc1ccc(C#N)cc1Br)C(=O)[O-] ZINC000213303945 520796044 /nfs/dbraw/zinc/79/60/44/520796044.db2.gz 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