smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ncccc1NS(=O)(=O)c1cccc(F)c1C#N ZINC000091497198 180172303 /nfs/dbraw/zinc/17/23/03/180172303.db2.gz KXGYEKLAGOCIPU-UHFFFAOYSA-N 0 2 291.307 2.202 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])Cc1cccc(C(F)(F)F)c1 ZINC000092490931 180395547 /nfs/dbraw/zinc/39/55/47/180395547.db2.gz HTOQIQAIXMKVCZ-UHFFFAOYSA-N 0 2 271.238 2.225 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])Cc1cccc(C(F)(F)F)c1 ZINC000092490931 180395549 /nfs/dbraw/zinc/39/55/49/180395549.db2.gz HTOQIQAIXMKVCZ-UHFFFAOYSA-N 0 2 271.238 2.225 10 30 CEEELN COCCCN1C(=O)c2c(c(Cl)ccc2OC)[C@H]1C#N ZINC000071680850 176244983 /nfs/dbraw/zinc/24/49/83/176244983.db2.gz VKSNAZOFBJOMKG-SNVBAGLBSA-N 0 2 294.738 2.406 10 30 CEEELN COCCCN1C(=O)c2c(c(Cl)ccc2OC)C1C#N ZINC000071680850 176244984 /nfs/dbraw/zinc/24/49/84/176244984.db2.gz VKSNAZOFBJOMKG-SNVBAGLBSA-N 0 2 294.738 2.406 10 30 CEEELN COC(=O)CN1C(=O)c2c(ccc(Cl)c2Cl)[C@H]1C#N ZINC000071681853 176245285 /nfs/dbraw/zinc/24/52/85/176245285.db2.gz MRGNLJXKACVYQU-MRVPVSSYSA-N 0 2 299.113 2.187 10 30 CEEELN N#C[C@H](C(=O)[C@H]1CCCO1)c1cc(F)cc(F)c1 ZINC000049350266 526507821 /nfs/dbraw/zinc/50/78/21/526507821.db2.gz OIIJDUDGWCYAPS-NWDGAFQWSA-N 0 2 251.232 2.320 10 30 CEEELN CC(C)(C)OC(=O)N1CC(C#N)C(=O)[C@H]1C1CCC1 ZINC000095756437 185026274 /nfs/dbraw/zinc/02/62/74/185026274.db2.gz BBBBFYCWDFQCRF-WDEREUQCSA-N 0 2 264.325 2.115 10 30 CEEELN CC(C)(C)OC(=O)N1C[C@H](C#N)C(=O)[C@H]1C1CCC1 ZINC000095756437 185026275 /nfs/dbraw/zinc/02/62/75/185026275.db2.gz BBBBFYCWDFQCRF-WDEREUQCSA-N 0 2 264.325 2.115 10 30 CEEELN CC(C)(C)OC(=O)N1CC(C#N)C(=O)[C@H]1C(C)(C)C ZINC000095756418 185026598 /nfs/dbraw/zinc/02/65/98/185026598.db2.gz XZZSRCMUBSNZNI-KOLCDFICSA-N 0 2 266.341 2.361 10 30 CEEELN CC(C)(C)OC(=O)N1C[C@@H](C#N)C(=O)[C@H]1C(C)(C)C ZINC000095756418 185026599 /nfs/dbraw/zinc/02/65/99/185026599.db2.gz XZZSRCMUBSNZNI-KOLCDFICSA-N 0 2 266.341 2.361 10 30 CEEELN COc1cc2c(c(OC)c1OC)C(O)=C(C=O)CC2 ZINC000584612751 344964664 /nfs/dbraw/zinc/96/46/64/344964664.db2.gz FYNLTYMADMPMBA-VQHVLOKHSA-N 0 2 264.277 2.283 10 30 CEEELN N#Cc1ccc(F)cc1C[N@H+]1CCSC[C@H]1CC(=O)[O-] ZINC000091130664 180100968 /nfs/dbraw/zinc/10/09/68/180100968.db2.gz JTDSWZXNRIELBL-CYBMUJFWSA-N 0 2 294.351 2.089 10 30 CEEELN N#Cc1ccc(F)cc1C[N@@H+]1CCSC[C@H]1CC(=O)[O-] ZINC000091130664 180100972 /nfs/dbraw/zinc/10/09/72/180100972.db2.gz JTDSWZXNRIELBL-CYBMUJFWSA-N 0 2 294.351 2.089 10 30 CEEELN COCC[N@H+](CCC#N)Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000071228864 176091021 /nfs/dbraw/zinc/09/10/21/176091021.db2.gz FTFHQTVUJITTIZ-ONEGZZNKSA-N 0 2 294.376 2.208 10 30 CEEELN COCC[N@@H+](CCC#N)Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000071228864 176091022 /nfs/dbraw/zinc/09/10/22/176091022.db2.gz FTFHQTVUJITTIZ-ONEGZZNKSA-N 0 2 294.376 2.208 10 30 CEEELN COCC[N@H+](CCC#N)Cc1ccc(/C=C/C(=O)[O-])cc1 ZINC000071228872 176091119 /nfs/dbraw/zinc/09/11/19/176091119.db2.gz MOMXSLDTNJMSLP-BQYQJAHWSA-N 0 2 288.347 2.146 10 30 CEEELN COCC[N@@H+](CCC#N)Cc1ccc(/C=C/C(=O)[O-])cc1 ZINC000071228872 176091121 /nfs/dbraw/zinc/09/11/21/176091121.db2.gz MOMXSLDTNJMSLP-BQYQJAHWSA-N 0 2 288.347 2.146 10 30 CEEELN C[N@H+](CCC#N)Cc1ccc(F)c(/C=C\C(=O)[O-])c1 ZINC000105221341 186047276 /nfs/dbraw/zinc/04/72/76/186047276.db2.gz LDHGQBQTLKMRBX-XQRVVYSFSA-N 0 2 262.284 2.269 10 30 CEEELN C[N@@H+](CCC#N)Cc1ccc(F)c(/C=C\C(=O)[O-])c1 ZINC000105221341 186047278 /nfs/dbraw/zinc/04/72/78/186047278.db2.gz LDHGQBQTLKMRBX-XQRVVYSFSA-N 0 2 262.284 2.269 10 30 CEEELN CCOC(=O)c1ccc(C(F)(F)F)c(O)c1C#N ZINC000575391998 366269600 /nfs/dbraw/zinc/26/96/00/366269600.db2.gz KKPPSJVKZQBUPH-UHFFFAOYSA-N 0 2 259.183 2.459 10 30 CEEELN COCCSc1nnc(N[NH+]=Cc2ccc(C)cc2)[n-]1 ZINC000020907863 171279400 /nfs/dbraw/zinc/27/94/00/171279400.db2.gz AZFSMAUYHSTECI-NTEUORMPSA-N 0 2 291.380 2.298 10 30 CEEELN N#C[C@H]1c2cccc(F)c2C(=O)N1Cc1ccncc1 ZINC000071678299 176243021 /nfs/dbraw/zinc/24/30/21/176243021.db2.gz CMNGUVCCTJUNCF-ZDUSSCGKSA-N 0 2 267.263 2.441 10 30 CEEELN COc1ccc2c(c1)[C@H](C#N)N(c1cccnc1)C2=O ZINC000071678484 176243512 /nfs/dbraw/zinc/24/35/12/176243512.db2.gz QGKZXEPDPWSBOE-AWEZNQCLSA-N 0 2 265.272 2.315 10 30 CEEELN CC(C)(CO)CN1C(=O)c2c(cc(F)c(F)c2F)C1C#N ZINC000071680109 176245000 /nfs/dbraw/zinc/24/50/00/176245000.db2.gz DDZIKIBMCKZEKD-VIFPVBQESA-N 0 2 298.264 2.143 10 30 CEEELN CC(C)(CO)CN1C(=O)c2c(cc(F)c(F)c2F)[C@@H]1C#N ZINC000071680109 176245001 /nfs/dbraw/zinc/24/50/01/176245001.db2.gz DDZIKIBMCKZEKD-VIFPVBQESA-N 0 2 298.264 2.143 10 30 CEEELN N#CC1c2c(cc(Cl)cc2Cl)C(=O)N1CCO ZINC000071681699 176245491 /nfs/dbraw/zinc/24/54/91/176245491.db2.gz OOIPUEKNEVHLEP-VIFPVBQESA-N 0 2 271.103 2.006 10 30 CEEELN N#C[C@H]1c2c(cc(Cl)cc2Cl)C(=O)N1CCO ZINC000071681699 176245493 /nfs/dbraw/zinc/24/54/93/176245493.db2.gz OOIPUEKNEVHLEP-VIFPVBQESA-N 0 2 271.103 2.006 10 30 CEEELN N#Cc1ccc(F)c(-c2c[nH+]c(N)c(C(=O)[O-])c2)c1 ZINC000065347696 303192042 /nfs/dbraw/zinc/19/20/42/303192042.db2.gz LJFICCKRZVTOPS-UHFFFAOYSA-N 0 2 257.224 2.040 10 30 CEEELN C[C@H](c1ccc(C#N)cc1)[NH+]1CCC(OCC(=O)[O-])CC1 ZINC000086773521 179327122 /nfs/dbraw/zinc/32/71/22/179327122.db2.gz NCOJYTNVNUFFIA-GFCCVEGCSA-N 0 2 288.347 2.185 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@@H](C)c1ccc(F)c(F)c1 ZINC000092492115 180395952 /nfs/dbraw/zinc/39/59/52/180395952.db2.gz FSUUKCMMVBXVHM-VIFPVBQESA-N 0 2 253.248 2.046 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](C)c1ccc(F)c(F)c1 ZINC000092492115 180395953 /nfs/dbraw/zinc/39/59/53/180395953.db2.gz FSUUKCMMVBXVHM-VIFPVBQESA-N 0 2 253.248 2.046 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])[C@H](C)c1nc2ccccc2n1C ZINC000092468391 180391655 /nfs/dbraw/zinc/39/16/55/180391655.db2.gz WVMCUXUWQXHCIE-LLVKDONJSA-N 0 2 273.336 2.207 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])[C@H](C)c1nc2ccccc2n1C ZINC000092468391 180391656 /nfs/dbraw/zinc/39/16/56/180391656.db2.gz WVMCUXUWQXHCIE-LLVKDONJSA-N 0 2 273.336 2.207 10 30 CEEELN N#CCc1cc([N+](=O)[O-])cc(O)c1Br ZINC000575692560 366331500 /nfs/dbraw/zinc/33/15/00/366331500.db2.gz YVSXEXGEKDGXTL-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN C#Cc1cccc(NS(=O)(=O)c2c(N)cccc2F)c1 ZINC000045147801 175317831 /nfs/dbraw/zinc/31/78/31/175317831.db2.gz IKTJCLUFKJWLAA-UHFFFAOYSA-N 0 2 290.319 2.190 10 30 CEEELN N#Cc1ccc(NS(=O)(=O)c2ccccc2O)cc1 ZINC000071614327 176233655 /nfs/dbraw/zinc/23/36/55/176233655.db2.gz GEQJMEWJAYDGQN-UHFFFAOYSA-N 0 2 274.301 2.065 10 30 CEEELN N#C[C@@H]1c2cc(F)ccc2C(=O)N1C1CCC(O)CC1 ZINC000071678385 176243197 /nfs/dbraw/zinc/24/31/97/176243197.db2.gz YDTNZVMNCJNBJD-QIMFLAQGSA-N 0 2 274.295 2.150 10 30 CEEELN N#Cc1ccc(F)cc1COc1ccc[nH+]c1C(=O)[O-] ZINC000069401041 526641844 /nfs/dbraw/zinc/64/18/44/526641844.db2.gz ONKHQMJPWARMQD-UHFFFAOYSA-N 0 2 272.235 2.370 10 30 CEEELN N#Cc1ccc(Cl)c(S(=O)(=O)Nc2nccs2)c1 ZINC000126701337 187256929 /nfs/dbraw/zinc/25/69/29/187256929.db2.gz WQPMSGXSQYXUBX-UHFFFAOYSA-N 0 2 299.764 2.469 10 30 CEEELN C[C@@H](c1cccc(C#N)c1)[NH+]1CCC(OCC(=O)[O-])CC1 ZINC000086773265 179326655 /nfs/dbraw/zinc/32/66/55/179326655.db2.gz UZEKPTQPOMGAMB-LBPRGKRZSA-N 0 2 288.347 2.185 10 30 CEEELN CCOC(=O)c1c(C#N)ccc(O)c1C(F)(F)F ZINC000575392032 366270924 /nfs/dbraw/zinc/27/09/24/366270924.db2.gz MDAZAJMUOJEKEZ-UHFFFAOYSA-N 0 2 259.183 2.459 10 30 CEEELN N#C[C@@H](C(=O)[C@@H]1CCCO1)c1cc(F)cc(F)c1 ZINC000049350256 526492908 /nfs/dbraw/zinc/49/29/08/526492908.db2.gz OIIJDUDGWCYAPS-NEPJUHHUSA-N 0 2 251.232 2.320 10 30 CEEELN CC(C)(C)OC(=O)N1CC(C#N)C(=O)[C@H]1C(C)(C)C ZINC000095756423 185026545 /nfs/dbraw/zinc/02/65/45/185026545.db2.gz XZZSRCMUBSNZNI-ONGXEEELSA-N 0 2 266.341 2.361 10 30 CEEELN CC(C)(C)OC(=O)N1C[C@H](C#N)C(=O)[C@H]1C(C)(C)C ZINC000095756423 185026548 /nfs/dbraw/zinc/02/65/48/185026548.db2.gz XZZSRCMUBSNZNI-ONGXEEELSA-N 0 2 266.341 2.361 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@@H](C)c1ccc(F)cc1F ZINC000092491678 180395970 /nfs/dbraw/zinc/39/59/70/180395970.db2.gz XOUFZTLLBGZHPZ-VIFPVBQESA-N 0 2 253.248 2.046 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](C)c1ccc(F)cc1F ZINC000092491678 180395972 /nfs/dbraw/zinc/39/59/72/180395972.db2.gz XOUFZTLLBGZHPZ-VIFPVBQESA-N 0 2 253.248 2.046 10 30 CEEELN N#Cc1cccc(NC(=O)Nc2cc[nH+]c(C(=O)[O-])c2)c1 ZINC000110966206 186337524 /nfs/dbraw/zinc/33/75/24/186337524.db2.gz QMSBRXXFBANLBJ-UHFFFAOYSA-N 0 2 282.259 2.295 10 30 CEEELN COCC[N@H+](CCC#N)Cc1cccc(/C=C/C(=O)[O-])c1 ZINC000071228879 176091010 /nfs/dbraw/zinc/09/10/10/176091010.db2.gz SOMAGALUMQMIJY-VOTSOKGWSA-N 0 2 288.347 2.146 10 30 CEEELN COCC[N@@H+](CCC#N)Cc1cccc(/C=C/C(=O)[O-])c1 ZINC000071228879 176091011 /nfs/dbraw/zinc/09/10/11/176091011.db2.gz SOMAGALUMQMIJY-VOTSOKGWSA-N 0 2 288.347 2.146 10 30 CEEELN N#C[C@@H]1c2cc(F)ccc2C(=O)N1c1cccnc1 ZINC000071678362 176242935 /nfs/dbraw/zinc/24/29/35/176242935.db2.gz GSTQVQNHZQQNRJ-CYBMUJFWSA-N 0 2 253.236 2.446 10 30 CEEELN N#CC1c2cc(F)ccc2C(=O)N1c1cccnc1 ZINC000071678362 176242937 /nfs/dbraw/zinc/24/29/37/176242937.db2.gz GSTQVQNHZQQNRJ-CYBMUJFWSA-N 0 2 253.236 2.446 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])[C@@H](C)c1c(C)nn(CC)c1C ZINC000092469221 180392964 /nfs/dbraw/zinc/39/29/64/180392964.db2.gz MYWXSSVDLZSYFA-NSHDSACASA-N 0 2 265.357 2.153 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])[C@@H](C)c1c(C)nn(CC)c1C ZINC000092469221 180392965 /nfs/dbraw/zinc/39/29/65/180392965.db2.gz MYWXSSVDLZSYFA-NSHDSACASA-N 0 2 265.357 2.153 10 30 CEEELN C=CCSCC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000071530594 176195017 /nfs/dbraw/zinc/19/50/17/176195017.db2.gz WOYUNAAOZPNNMD-UHFFFAOYSA-N 0 2 268.294 2.158 10 30 CEEELN N#CCc1nc(Br)[nH]c1Br ZINC000306901575 260130713 /nfs/dbraw/zinc/13/07/13/260130713.db2.gz OQOAKMUMPBFGFH-UHFFFAOYSA-N 0 2 264.908 2.001 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])Cc1ccccc1OC(F)(F)F ZINC000092492117 180395863 /nfs/dbraw/zinc/39/58/63/180395863.db2.gz LDCIUPIOJMETMR-UHFFFAOYSA-N 0 2 287.237 2.105 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])Cc1ccccc1OC(F)(F)F ZINC000092492117 180395864 /nfs/dbraw/zinc/39/58/64/180395864.db2.gz LDCIUPIOJMETMR-UHFFFAOYSA-N 0 2 287.237 2.105 10 30 CEEELN C[C@@H](C#N)C[N@H+](C)Cc1sccc1/C=C/C(=O)[O-] ZINC000043685756 175093761 /nfs/dbraw/zinc/09/37/61/175093761.db2.gz VFYYVTHTQOPLAO-FSIBCCDJSA-N 0 2 264.350 2.437 10 30 CEEELN C[C@@H](C#N)C[N@@H+](C)Cc1sccc1/C=C/C(=O)[O-] ZINC000043685756 175093764 /nfs/dbraw/zinc/09/37/64/175093764.db2.gz VFYYVTHTQOPLAO-FSIBCCDJSA-N 0 2 264.350 2.437 10 30 CEEELN C=C(Cl)Cn1cc(C(=O)O)c(=O)c2ccccc21 ZINC000071196925 176076837 /nfs/dbraw/zinc/07/68/37/176076837.db2.gz GFZRYTQSGHEOKN-UHFFFAOYSA-N 0 2 263.680 2.452 10 30 CEEELN C[C@H](CCC(=O)[O-])[N@H+](CCC#N)Cc1cccnc1 ZINC000050956426 524119103 /nfs/dbraw/zinc/11/91/03/524119103.db2.gz MVRCIOYAFFEGHW-GFCCVEGCSA-N 0 2 261.325 2.051 10 30 CEEELN C[C@H](CCC(=O)[O-])[N@@H+](CCC#N)Cc1cccnc1 ZINC000050956426 524119108 /nfs/dbraw/zinc/11/91/08/524119108.db2.gz MVRCIOYAFFEGHW-GFCCVEGCSA-N 0 2 261.325 2.051 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])Cc1ccc(Br)s1 ZINC000086140734 179236836 /nfs/dbraw/zinc/23/68/36/179236836.db2.gz KTKBYSDKBIXAQL-UHFFFAOYSA-N 0 2 288.166 2.030 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])Cc1ccc(Br)s1 ZINC000086140734 179236839 /nfs/dbraw/zinc/23/68/39/179236839.db2.gz KTKBYSDKBIXAQL-UHFFFAOYSA-N 0 2 288.166 2.030 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])[C@@H](C)c1cc(OC)ccc1OC ZINC000092469382 180392503 /nfs/dbraw/zinc/39/25/03/180392503.db2.gz ICUHNVYUPNJAFO-NSHDSACASA-N 0 2 279.336 2.337 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])[C@@H](C)c1cc(OC)ccc1OC ZINC000092469382 180392506 /nfs/dbraw/zinc/39/25/06/180392506.db2.gz ICUHNVYUPNJAFO-NSHDSACASA-N 0 2 279.336 2.337 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])[C@H](C)c1c(C)nn(CC)c1C ZINC000092469220 180392760 /nfs/dbraw/zinc/39/27/60/180392760.db2.gz MYWXSSVDLZSYFA-LLVKDONJSA-N 0 2 265.357 2.153 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])[C@H](C)c1c(C)nn(CC)c1C ZINC000092469220 180392761 /nfs/dbraw/zinc/39/27/61/180392761.db2.gz MYWXSSVDLZSYFA-LLVKDONJSA-N 0 2 265.357 2.153 10 30 CEEELN N#Cc1ccc(OCc2nc(=O)c3sccc3[nH]2)cc1 ZINC000037328680 173129720 /nfs/dbraw/zinc/12/97/20/173129720.db2.gz IMXSNZYFRIRBOG-UHFFFAOYSA-N 0 2 283.312 2.435 10 30 CEEELN N#C[C@@H]1c2cc(F)ccc2C(=O)N1C[C@H]1CCCO1 ZINC000071678371 176242998 /nfs/dbraw/zinc/24/29/98/176242998.db2.gz AVVABSZIEQUGCR-ZWNOBZJWSA-N 0 2 260.268 2.025 10 30 CEEELN NC(=O)c1ccccc1/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000095938422 303348153 /nfs/dbraw/zinc/34/81/53/303348153.db2.gz CPRZUIIBWUHGGJ-PXNMLYILSA-N 0 2 285.259 2.150 10 30 CEEELN C[N@H+](Cc1ccc(C(=O)[O-])cc1)Cc1cccnc1C#N ZINC000061659517 523216388 /nfs/dbraw/zinc/21/63/88/523216388.db2.gz QIWDJNVHYOHGSE-UHFFFAOYSA-N 0 2 281.315 2.283 10 30 CEEELN C[N@@H+](Cc1ccc(C(=O)[O-])cc1)Cc1cccnc1C#N ZINC000061659517 523216391 /nfs/dbraw/zinc/21/63/91/523216391.db2.gz QIWDJNVHYOHGSE-UHFFFAOYSA-N 0 2 281.315 2.283 10 30 CEEELN CC(C)(C)OC(=O)N1CC(C#N)C(=O)[C@@H]1C(C)(C)C ZINC000095756424 185026466 /nfs/dbraw/zinc/02/64/66/185026466.db2.gz XZZSRCMUBSNZNI-GXSJLCMTSA-N 0 2 266.341 2.361 10 30 CEEELN CC(C)(C)OC(=O)N1C[C@H](C#N)C(=O)[C@@H]1C(C)(C)C ZINC000095756424 185026468 /nfs/dbraw/zinc/02/64/68/185026468.db2.gz XZZSRCMUBSNZNI-GXSJLCMTSA-N 0 2 266.341 2.361 10 30 CEEELN CC(C)(C)OC(=O)N1CC(C#N)C(=O)[C@@H]1C1CCC1 ZINC000095756433 185026127 /nfs/dbraw/zinc/02/61/27/185026127.db2.gz BBBBFYCWDFQCRF-QWRGUYRKSA-N 0 2 264.325 2.115 10 30 CEEELN CC(C)(C)OC(=O)N1C[C@H](C#N)C(=O)[C@@H]1C1CCC1 ZINC000095756433 185026128 /nfs/dbraw/zinc/02/61/28/185026128.db2.gz BBBBFYCWDFQCRF-QWRGUYRKSA-N 0 2 264.325 2.115 10 30 CEEELN N#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1ccccn1 ZINC000046439221 362182129 /nfs/dbraw/zinc/18/21/29/362182129.db2.gz FZFGYTPQKWZWJK-QMMMGPOBSA-N 0 2 257.205 2.073 10 30 CEEELN N#C[C@H](C(=O)c1ccc([N+](=O)[O-])o1)c1ccccn1 ZINC000046439221 362182134 /nfs/dbraw/zinc/18/21/34/362182134.db2.gz FZFGYTPQKWZWJK-QMMMGPOBSA-N 0 2 257.205 2.073 10 30 CEEELN C/C(=N\[O-])[C@@]1(C)N(O)C(C)(C)C(c2ccc(C)cc2)=[N+]1O ZINC000225402847 344545529 /nfs/dbraw/zinc/54/55/29/344545529.db2.gz MFJBHSBIKQDYHU-YLQKULKDSA-O 0 2 292.359 2.236 10 30 CEEELN N#Cc1cccc(OCc2nc(=O)c3sccc3[nH]2)c1 ZINC000037328688 173129416 /nfs/dbraw/zinc/12/94/16/173129416.db2.gz KGKIFBCOYNFYFC-UHFFFAOYSA-N 0 2 283.312 2.435 10 30 CEEELN C[N@H+](CCC#N)Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000043699305 175097433 /nfs/dbraw/zinc/09/74/33/175097433.db2.gz OZRJBZGXQPBREF-ONEGZZNKSA-N 0 2 250.323 2.191 10 30 CEEELN C[N@@H+](CCC#N)Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000043699305 175097435 /nfs/dbraw/zinc/09/74/35/175097435.db2.gz OZRJBZGXQPBREF-ONEGZZNKSA-N 0 2 250.323 2.191 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@H](C)c1cc(C)ccc1OC ZINC000092491356 180395815 /nfs/dbraw/zinc/39/58/15/180395815.db2.gz JYZKVOUAFOLULW-GFCCVEGCSA-N 0 2 261.321 2.084 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@H](C)c1cc(C)ccc1OC ZINC000092491356 180395817 /nfs/dbraw/zinc/39/58/17/180395817.db2.gz JYZKVOUAFOLULW-GFCCVEGCSA-N 0 2 261.321 2.084 10 30 CEEELN CCOC(=O)Cc1c(C#N)ccc(O)c1C(F)(F)F ZINC000575392166 366271315 /nfs/dbraw/zinc/27/13/15/366271315.db2.gz NWMVGGMJJVLMCS-UHFFFAOYSA-N 0 2 273.210 2.388 10 30 CEEELN N#C[C@H]1c2cc(F)ccc2C(=O)N1C[C@H]1CCCO1 ZINC000071678370 176243219 /nfs/dbraw/zinc/24/32/19/176243219.db2.gz AVVABSZIEQUGCR-MFKMUULPSA-N 0 2 260.268 2.025 10 30 CEEELN N#C[C@@H](c1nccnc1Cl)S(=O)(=O)c1cccs1 ZINC000584628897 344968809 /nfs/dbraw/zinc/96/88/09/344968809.db2.gz YKXQHCRFPJIASP-ZETCQYMHSA-N 0 2 299.764 2.230 10 30 CEEELN N#CC(c1nccnc1Cl)S(=O)(=O)c1cccs1 ZINC000584628897 344968812 /nfs/dbraw/zinc/96/88/12/344968812.db2.gz YKXQHCRFPJIASP-ZETCQYMHSA-N 0 2 299.764 2.230 10 30 CEEELN Cc1ccncc1NS(=O)(=O)c1ccccc1C#N ZINC000071414328 176159667 /nfs/dbraw/zinc/15/96/67/176159667.db2.gz UKZPTOSTPOTERR-UHFFFAOYSA-N 0 2 273.317 2.063 10 30 CEEELN N#C[C@@H]1c2cc(F)ccc2C(=O)N1C[C@@H]1CCCO1 ZINC000071678369 176242932 /nfs/dbraw/zinc/24/29/32/176242932.db2.gz AVVABSZIEQUGCR-GXFFZTMASA-N 0 2 260.268 2.025 10 30 CEEELN COCCCN1C(=O)c2c(c(Cl)ccc2OC)[C@@H]1C#N ZINC000071680851 176244970 /nfs/dbraw/zinc/24/49/70/176244970.db2.gz VKSNAZOFBJOMKG-JTQLQIEISA-N 0 2 294.738 2.406 10 30 CEEELN COCCCN1C(=O)c2c(c(Cl)ccc2OC)C1C#N ZINC000071680851 176244971 /nfs/dbraw/zinc/24/49/71/176244971.db2.gz VKSNAZOFBJOMKG-JTQLQIEISA-N 0 2 294.738 2.406 10 30 CEEELN N#CC(C(F)(F)F)S(=O)(=O)c1ccccc1F ZINC000118737527 186781412 /nfs/dbraw/zinc/78/14/12/186781412.db2.gz VZAICTZXNPAEEA-MRVPVSSYSA-N 0 2 267.203 2.054 10 30 CEEELN CN(CC#N)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000179492008 368342079 /nfs/dbraw/zinc/34/20/79/368342079.db2.gz REMWAVPPCSQSPN-UHFFFAOYSA-N 0 2 259.092 2.295 10 30 CEEELN CCCSC1=C(C(=O)OCC)C(C)(C)[C@H](C#N)C(=O)N1 ZINC000102413801 400254312 /nfs/dbraw/zinc/25/43/12/400254312.db2.gz OZLIVPIPCFTKPQ-SECBINFHSA-N 0 2 296.392 2.200 10 30 CEEELN CCCSC1=C(C(=O)OCC)C(C)(C)C(C#N)C(=O)N1 ZINC000102413801 400254313 /nfs/dbraw/zinc/25/43/13/400254313.db2.gz OZLIVPIPCFTKPQ-SECBINFHSA-N 0 2 296.392 2.200 10 30 CEEELN N#C[C@H](C(=O)[C@@H]1CCCO1)c1cc(F)cc(F)c1 ZINC000049350259 526507702 /nfs/dbraw/zinc/50/77/02/526507702.db2.gz OIIJDUDGWCYAPS-RYUDHWBXSA-N 0 2 251.232 2.320 10 30 CEEELN CC(C)(C)OC(=O)N1CC(C#N)C(=O)[C@@H]1C(C)(C)C ZINC000095756420 185026108 /nfs/dbraw/zinc/02/61/08/185026108.db2.gz XZZSRCMUBSNZNI-MWLCHTKSSA-N 0 2 266.341 2.361 10 30 CEEELN CC(C)(C)OC(=O)N1C[C@@H](C#N)C(=O)[C@@H]1C(C)(C)C ZINC000095756420 185026109 /nfs/dbraw/zinc/02/61/09/185026109.db2.gz XZZSRCMUBSNZNI-MWLCHTKSSA-N 0 2 266.341 2.361 10 30 CEEELN C[N@H+](CCC#N)Cc1ccc(F)cc1/C=C\C(=O)[O-] ZINC000105221334 186046602 /nfs/dbraw/zinc/04/66/02/186046602.db2.gz ABQMBVCKFDZJKS-XQRVVYSFSA-N 0 2 262.284 2.269 10 30 CEEELN C[N@@H+](CCC#N)Cc1ccc(F)cc1/C=C\C(=O)[O-] ZINC000105221334 186046603 /nfs/dbraw/zinc/04/66/03/186046603.db2.gz ABQMBVCKFDZJKS-XQRVVYSFSA-N 0 2 262.284 2.269 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)Nc1ccc(C(C)C)cc1 ZINC000092466206 180391365 /nfs/dbraw/zinc/39/13/65/180391365.db2.gz JMBBLQBOTSOVKT-UHFFFAOYSA-N 0 2 290.363 2.321 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)Nc1ccc(C(C)C)cc1 ZINC000092466206 180391367 /nfs/dbraw/zinc/39/13/67/180391367.db2.gz JMBBLQBOTSOVKT-UHFFFAOYSA-N 0 2 290.363 2.321 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@H](c1ccccc1)c1ccccn1 ZINC000092491614 180395904 /nfs/dbraw/zinc/39/59/04/180395904.db2.gz XDXUWAQNITVEHS-QGZVFWFLSA-N 0 2 280.327 2.191 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@H](c1ccccc1)c1ccccn1 ZINC000092491614 180395906 /nfs/dbraw/zinc/39/59/06/180395906.db2.gz XDXUWAQNITVEHS-QGZVFWFLSA-N 0 2 280.327 2.191 10 30 CEEELN N#Cc1nc(NC(=O)[C@@H]2C[C@@H]2C2CCCCC2)[nH]c1C#N ZINC000175294801 303216211 /nfs/dbraw/zinc/21/62/11/303216211.db2.gz MBMLLOFHKPSZCV-GHMZBOCLSA-N 0 2 283.335 2.308 10 30 CEEELN C[C@H](C#N)C[N@H+](C)Cc1sccc1/C=C/C(=O)[O-] ZINC000043685755 175093532 /nfs/dbraw/zinc/09/35/32/175093532.db2.gz VFYYVTHTQOPLAO-HMDXOVGESA-N 0 2 264.350 2.437 10 30 CEEELN C[C@H](C#N)C[N@@H+](C)Cc1sccc1/C=C/C(=O)[O-] ZINC000043685755 175093534 /nfs/dbraw/zinc/09/35/34/175093534.db2.gz VFYYVTHTQOPLAO-HMDXOVGESA-N 0 2 264.350 2.437 10 30 CEEELN COc1cc2c(c(OC)c1OC)[C@H](C#N)N(C(C)C)C2=O ZINC000071682230 176245756 /nfs/dbraw/zinc/24/57/56/176245756.db2.gz OGCWWSKZACUQRA-JTQLQIEISA-N 0 2 290.319 2.141 10 30 CEEELN C=CCS(=O)(=O)Nc1nc2c(s1)C[C@H](C)CC2 ZINC000223420884 639423575 /nfs/dbraw/zinc/42/35/75/639423575.db2.gz RJIFHNKQOQNUNH-MRVPVSSYSA-N 0 2 272.395 2.196 10 30 CEEELN C/C(=N\[O-])[C@]1(C)N(O)C(C)(C)C(c2ccc(C)cc2)=[N+]1O ZINC000225402797 344545419 /nfs/dbraw/zinc/54/54/19/344545419.db2.gz MFJBHSBIKQDYHU-KFXIKWRMSA-O 0 2 292.359 2.236 10 30 CEEELN CC(C)CCC1=C(O)C(O)C(C(=O)CC(C)C)=C1O ZINC000584625512 344968360 /nfs/dbraw/zinc/96/83/60/344968360.db2.gz ZXEZZJZDVNCBEB-YGRLFVJLSA-N 0 2 268.353 2.410 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)Nc1c(C)cc(C)cc1C ZINC000092465213 180391247 /nfs/dbraw/zinc/39/12/47/180391247.db2.gz KORKSYRJBWPHLO-UHFFFAOYSA-N 0 2 290.363 2.123 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)Nc1c(C)cc(C)cc1C ZINC000092465213 180391250 /nfs/dbraw/zinc/39/12/50/180391250.db2.gz KORKSYRJBWPHLO-UHFFFAOYSA-N 0 2 290.363 2.123 10 30 CEEELN COCCN1C(=O)c2c(c(Cl)ccc2OC)C1C#N ZINC000071680849 176244859 /nfs/dbraw/zinc/24/48/59/176244859.db2.gz OAEHKLRNWRTKNP-VIFPVBQESA-N 0 2 280.711 2.015 10 30 CEEELN COCCN1C(=O)c2c(c(Cl)ccc2OC)[C@@H]1C#N ZINC000071680849 176244860 /nfs/dbraw/zinc/24/48/60/176244860.db2.gz OAEHKLRNWRTKNP-VIFPVBQESA-N 0 2 280.711 2.015 10 30 CEEELN N#CC1c2cc(F)c(F)c(F)c2C(=O)N1C[C@H]1CCCO1 ZINC000071680094 176244885 /nfs/dbraw/zinc/24/48/85/176244885.db2.gz PESNPAIGUUUORP-GMSGAONNSA-N 0 2 296.248 2.303 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])[C@@H](C)c1ccccc1[N+](=O)[O-] ZINC000092468818 180391979 /nfs/dbraw/zinc/39/19/79/180391979.db2.gz FJNXMJYAZWBDKY-JTQLQIEISA-N 0 2 264.281 2.228 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])[C@@H](C)c1ccccc1[N+](=O)[O-] ZINC000092468818 180391981 /nfs/dbraw/zinc/39/19/81/180391981.db2.gz FJNXMJYAZWBDKY-JTQLQIEISA-N 0 2 264.281 2.228 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(C[C@@H]1CCCO1)[C@H]2C#N ZINC000071679435 176244053 /nfs/dbraw/zinc/24/40/53/176244053.db2.gz CHELCLJBHGYPKP-ZANVPECISA-N 0 2 290.294 2.034 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(C[C@@H]1CCCO1)C2C#N ZINC000071679435 176244054 /nfs/dbraw/zinc/24/40/54/176244054.db2.gz CHELCLJBHGYPKP-ZANVPECISA-N 0 2 290.294 2.034 10 30 CEEELN N#CC1c2c(cc(Cl)cc2Cl)C(=O)N1CCCO ZINC000071681700 176245427 /nfs/dbraw/zinc/24/54/27/176245427.db2.gz WIJTWDZIPUDAHY-SNVBAGLBSA-N 0 2 285.130 2.396 10 30 CEEELN N#C[C@@H]1c2c(cc(Cl)cc2Cl)C(=O)N1CCCO ZINC000071681700 176245428 /nfs/dbraw/zinc/24/54/28/176245428.db2.gz WIJTWDZIPUDAHY-SNVBAGLBSA-N 0 2 285.130 2.396 10 30 CEEELN N#C[C@H](C(=O)[C@H]1COCCO1)c1ccc(F)cc1Cl ZINC000062610754 526506843 /nfs/dbraw/zinc/50/68/43/526506843.db2.gz PGAUEKYFMWCANI-CMPLNLGQSA-N 0 2 283.686 2.071 10 30 CEEELN N#CC(C(=O)[C@H]1COCCO1)c1ccc(F)cc1Cl ZINC000062610754 526506848 /nfs/dbraw/zinc/50/68/48/526506848.db2.gz PGAUEKYFMWCANI-CMPLNLGQSA-N 0 2 283.686 2.071 10 30 CEEELN N#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1ccccn1 ZINC000046439220 362182203 /nfs/dbraw/zinc/18/22/03/362182203.db2.gz FZFGYTPQKWZWJK-MRVPVSSYSA-N 0 2 257.205 2.073 10 30 CEEELN N#C[C@@H](C(=O)c1ccc([N+](=O)[O-])o1)c1ccccn1 ZINC000046439220 362182209 /nfs/dbraw/zinc/18/22/09/362182209.db2.gz FZFGYTPQKWZWJK-MRVPVSSYSA-N 0 2 257.205 2.073 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])Cc1ccc2ccccc2n1 ZINC000092465274 180391125 /nfs/dbraw/zinc/39/11/25/180391125.db2.gz VWYGDNIBCCELFC-UHFFFAOYSA-N 0 2 256.305 2.307 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])Cc1ccc2ccccc2n1 ZINC000092465274 180391128 /nfs/dbraw/zinc/39/11/28/180391128.db2.gz VWYGDNIBCCELFC-UHFFFAOYSA-N 0 2 256.305 2.307 10 30 CEEELN NC(=NO)c1nc2c(cc(Br)cc2Cl)o1 ZINC000675057617 540077690 /nfs/dbraw/zinc/07/76/90/540077690.db2.gz FRYAAEFUKYXFLF-UHFFFAOYSA-N 0 2 290.504 2.338 10 30 CEEELN CCOC(=O)c1cc(C#N)c(O)cc1C(F)(F)F ZINC000575392418 366271675 /nfs/dbraw/zinc/27/16/75/366271675.db2.gz ZUNLTGRGMSZGOX-UHFFFAOYSA-N 0 2 259.183 2.459 10 30 CEEELN CC1(C)C=C(C(=O)O)C(=O)c2cc3c(cc21)CCO3 ZINC000026830756 361645944 /nfs/dbraw/zinc/64/59/44/361645944.db2.gz QQXOCDMNHWWSRE-UHFFFAOYSA-N 0 2 258.273 2.106 10 30 CEEELN COc1ccc(Cl)c2c1C(=O)N(C(C)(C)CO)C2C#N ZINC000071680825 176244893 /nfs/dbraw/zinc/24/48/93/176244893.db2.gz PUGUTWAFHRBVQG-VIFPVBQESA-N 0 2 294.738 2.140 10 30 CEEELN COc1ccc(Cl)c2c1C(=O)N(C(C)(C)CO)[C@H]2C#N ZINC000071680825 176244894 /nfs/dbraw/zinc/24/48/94/176244894.db2.gz PUGUTWAFHRBVQG-VIFPVBQESA-N 0 2 294.738 2.140 10 30 CEEELN COC(=O)CN1C(=O)c2c(c(Cl)ccc2Cl)C1C#N ZINC000071681431 176245694 /nfs/dbraw/zinc/24/56/94/176245694.db2.gz GPONETHDVIYWAA-MRVPVSSYSA-N 0 2 299.113 2.187 10 30 CEEELN COC(=O)CN1C(=O)c2c(c(Cl)ccc2Cl)[C@H]1C#N ZINC000071681431 176245696 /nfs/dbraw/zinc/24/56/96/176245696.db2.gz GPONETHDVIYWAA-MRVPVSSYSA-N 0 2 299.113 2.187 10 30 CEEELN C=C(Br)CNc1cc[nH+]c(C(=O)[O-])c1 ZINC000168325130 344480594 /nfs/dbraw/zinc/48/05/94/344480594.db2.gz UTJNQTAZLXWEHN-UHFFFAOYSA-N 0 2 257.087 2.100 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000092491547 180395749 /nfs/dbraw/zinc/39/57/49/180395749.db2.gz HTWHOTWHPLAWPP-ZDUSSCGKSA-N 0 2 276.292 2.066 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000092491547 180395751 /nfs/dbraw/zinc/39/57/51/180395751.db2.gz HTWHOTWHPLAWPP-ZDUSSCGKSA-N 0 2 276.292 2.066 10 30 CEEELN C=CCNc1[nH+]cnc(Nc2ccc(C(=O)[O-])cc2)c1N ZINC000040709177 174380703 /nfs/dbraw/zinc/38/07/03/174380703.db2.gz UIWOSJBTGGWHSE-UHFFFAOYSA-N 0 2 285.307 2.099 10 30 CEEELN COc1cc2c(c(OC)c1OC)[C@@H](C#N)N(C(C)C)C2=O ZINC000071682228 176245345 /nfs/dbraw/zinc/24/53/45/176245345.db2.gz OGCWWSKZACUQRA-SNVBAGLBSA-N 0 2 290.319 2.141 10 30 CEEELN N#Cc1ccc(C[NH2+]c2ccc(N)c(C(=O)[O-])c2)cc1 ZINC000051354883 526627506 /nfs/dbraw/zinc/62/75/06/526627506.db2.gz XLMKRBMPYPAEEH-UHFFFAOYSA-N 0 2 267.288 2.451 10 30 CEEELN Cc1ccc(S(=O)(=O)Nc2ccc(C#N)cc2N)s1 ZINC000096601512 185108087 /nfs/dbraw/zinc/10/80/87/185108087.db2.gz VOCYZUOTTHBUBO-UHFFFAOYSA-N 0 2 293.373 2.311 10 30 CEEELN N#Cc1cc(S(=O)(=O)Nc2cccc(F)n2)ccc1F ZINC000228837024 344564074 /nfs/dbraw/zinc/56/40/74/344564074.db2.gz PGZVMNCIUKUUMX-UHFFFAOYSA-N 0 2 295.270 2.032 10 30 CEEELN Cc1ccsc1C=Nc1cccc2c(=O)[nH][nH]c(=O)c12 ZINC000254488137 371535371 /nfs/dbraw/zinc/53/53/71/371535371.db2.gz SATKPOFRDMROSH-UHFFFAOYSA-N 0 2 285.328 2.337 10 30 CEEELN N/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000307016118 400337662 /nfs/dbraw/zinc/33/76/62/400337662.db2.gz OLSYVSVRCDQSGM-QDEBKDIKSA-N 0 2 293.946 2.210 10 30 CEEELN C[N@H+](CCC#N)Cc1sccc1/C=C/C(=O)[O-] ZINC000043684960 175093611 /nfs/dbraw/zinc/09/36/11/175093611.db2.gz KWZVCFASSOGMHF-ONEGZZNKSA-N 0 2 250.323 2.191 10 30 CEEELN C[N@@H+](CCC#N)Cc1sccc1/C=C/C(=O)[O-] ZINC000043684960 175093613 /nfs/dbraw/zinc/09/36/13/175093613.db2.gz KWZVCFASSOGMHF-ONEGZZNKSA-N 0 2 250.323 2.191 10 30 CEEELN CC(C)(C)c1cccc(N/C(=N\O)c2nonc2N)c1 ZINC000045300109 175354926 /nfs/dbraw/zinc/35/49/26/175354926.db2.gz WOORIEAPSZLDDI-UHFFFAOYSA-N 0 2 275.312 2.197 10 30 CEEELN C[C@@H](c1ccc(C#N)cc1)[NH+]1CCC(OCC(=O)[O-])CC1 ZINC000086773520 179326401 /nfs/dbraw/zinc/32/64/01/179326401.db2.gz NCOJYTNVNUFFIA-LBPRGKRZSA-N 0 2 288.347 2.185 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)Nc1cccc(C(C)C)c1 ZINC000092465474 180391393 /nfs/dbraw/zinc/39/13/93/180391393.db2.gz MTGQDCJAIZJDCZ-UHFFFAOYSA-N 0 2 290.363 2.321 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)Nc1cccc(C(C)C)c1 ZINC000092465474 180391394 /nfs/dbraw/zinc/39/13/94/180391394.db2.gz MTGQDCJAIZJDCZ-UHFFFAOYSA-N 0 2 290.363 2.321 10 30 CEEELN C=CC[C@@H](CO)NC(=O)c1ccc(Cl)c(Cl)c1O ZINC000185842275 368871752 /nfs/dbraw/zinc/87/17/52/368871752.db2.gz IKGBHPZFSVARRK-ZETCQYMHSA-N 0 2 290.146 2.366 10 30 CEEELN Cc1ccc(C=Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1 ZINC000005277291 170082030 /nfs/dbraw/zinc/08/20/30/170082030.db2.gz LHRANHRPHXOUOO-RQZCQDPDSA-N 0 2 279.299 2.275 10 30 CEEELN N#C[C@@H]1c2cccc(F)c2C(=O)N1Cc1ccncc1 ZINC000071678298 176242978 /nfs/dbraw/zinc/24/29/78/176242978.db2.gz CMNGUVCCTJUNCF-CYBMUJFWSA-N 0 2 267.263 2.441 10 30 CEEELN C[C@@H](O)CN1C(=O)c2c(c(Cl)ccc2Cl)C1C#N ZINC000071681416 176245216 /nfs/dbraw/zinc/24/52/16/176245216.db2.gz HPIWCVKPWMZNGX-HZGVNTEJSA-N 0 2 285.130 2.395 10 30 CEEELN C[C@@H](O)CN1C(=O)c2c(c(Cl)ccc2Cl)[C@H]1C#N ZINC000071681416 176245218 /nfs/dbraw/zinc/24/52/18/176245218.db2.gz HPIWCVKPWMZNGX-HZGVNTEJSA-N 0 2 285.130 2.395 10 30 CEEELN N#C[C@H]1CCC[C@@H]1NC(=O)c1cc(F)c(F)c(O)c1F ZINC000061889184 303167135 /nfs/dbraw/zinc/16/71/35/303167135.db2.gz DBDPFWMNQYRLAX-MUWHJKNJSA-N 0 2 284.237 2.232 10 30 CEEELN CCOC(OCC)C(=O)C=C(O)c1ccc(C#N)cc1 ZINC000106606342 186129228 /nfs/dbraw/zinc/12/92/28/186129228.db2.gz WSYMLZDHJBLLTL-UHFFFAOYSA-N 0 2 275.304 2.099 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](c1ccccc1)c1ccccn1 ZINC000092491613 180395883 /nfs/dbraw/zinc/39/58/83/180395883.db2.gz XDXUWAQNITVEHS-KRWDZBQOSA-N 0 2 280.327 2.191 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@@H](c1ccccc1)c1ccccn1 ZINC000092491613 180395884 /nfs/dbraw/zinc/39/58/84/180395884.db2.gz XDXUWAQNITVEHS-KRWDZBQOSA-N 0 2 280.327 2.191 10 30 CEEELN CCOC(=O)Cc1cc(O)c(C(F)(F)F)cc1C#N ZINC000575391980 366269613 /nfs/dbraw/zinc/26/96/13/366269613.db2.gz JJZQAEQRBLHMRE-UHFFFAOYSA-N 0 2 273.210 2.388 10 30 CEEELN Cc1[nH][nH]c(=O)c1N=Nc1cc(Cl)cc(Cl)c1 ZINC000012575528 394463670 /nfs/dbraw/zinc/46/36/70/394463670.db2.gz RRCUGEBZNWGDTQ-UHFFFAOYSA-N 0 2 271.107 2.267 10 30 CEEELN COc1ccc2c(c1)[C@@H](C#N)N(c1cccnc1)C2=O ZINC000071678485 176243558 /nfs/dbraw/zinc/24/35/58/176243558.db2.gz QGKZXEPDPWSBOE-CQSZACIVSA-N 0 2 265.272 2.315 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@@H](C)c1ccccc1OC(F)F ZINC000092491538 180395919 /nfs/dbraw/zinc/39/59/19/180395919.db2.gz DHQSCQIFKTWTOR-JTQLQIEISA-N 0 2 283.274 2.369 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](C)c1ccccc1OC(F)F ZINC000092491538 180395921 /nfs/dbraw/zinc/39/59/21/180395921.db2.gz DHQSCQIFKTWTOR-JTQLQIEISA-N 0 2 283.274 2.369 10 30 CEEELN N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1CCCO ZINC000071681422 176245515 /nfs/dbraw/zinc/24/55/15/176245515.db2.gz NJVNAQSQDBUXAJ-SECBINFHSA-N 0 2 285.130 2.396 10 30 CEEELN N#C[C@@H]1c2c(c(Cl)ccc2Cl)C(=O)N1CCCO ZINC000071681422 176245516 /nfs/dbraw/zinc/24/55/16/176245516.db2.gz NJVNAQSQDBUXAJ-SECBINFHSA-N 0 2 285.130 2.396 10 30 CEEELN CCCCNC(O)=NS(=O)(=O)c1ccc(C)cc1C ZINC000033857576 361785596 /nfs/dbraw/zinc/78/55/96/361785596.db2.gz UNTACNLSAPGFQW-UHFFFAOYSA-N 0 2 284.381 2.296 10 30 CEEELN C/C=C(/C(=O)OCC)c1cc(C#N)c(C#N)cc1O ZINC000096835780 185116201 /nfs/dbraw/zinc/11/62/01/185116201.db2.gz XJVONFJUOYJXSM-QDEBKDIKSA-N 0 2 256.261 2.102 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])[C@H](C)c1ccccc1[N+](=O)[O-] ZINC000092468821 180391849 /nfs/dbraw/zinc/39/18/49/180391849.db2.gz FJNXMJYAZWBDKY-SNVBAGLBSA-N 0 2 264.281 2.228 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])[C@H](C)c1ccccc1[N+](=O)[O-] ZINC000092468821 180391851 /nfs/dbraw/zinc/39/18/51/180391851.db2.gz FJNXMJYAZWBDKY-SNVBAGLBSA-N 0 2 264.281 2.228 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)N(C1=CCCCC1)C1CC1 ZINC000092465523 180390913 /nfs/dbraw/zinc/39/09/13/180390913.db2.gz ADPQPHARIINSFV-UHFFFAOYSA-N 0 2 292.379 2.008 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)N(C1=CCCCC1)C1CC1 ZINC000092465523 180390916 /nfs/dbraw/zinc/39/09/16/180390916.db2.gz ADPQPHARIINSFV-UHFFFAOYSA-N 0 2 292.379 2.008 10 30 CEEELN N#CCCCCn1cc(C(=O)O)c(=O)c2ccccc21 ZINC000071196967 176076499 /nfs/dbraw/zinc/07/64/99/176076499.db2.gz VHLRMBDJDYNAOL-UHFFFAOYSA-N 0 2 270.288 2.394 10 30 CEEELN N#C[C@H]1c2cc(F)ccc2C(=O)N1Cc1ccncc1 ZINC000071678378 176243018 /nfs/dbraw/zinc/24/30/18/176243018.db2.gz GPMLVBAXVKGUJC-AWEZNQCLSA-N 0 2 267.263 2.441 10 30 CEEELN N#C[C@@H]1c2cc(F)ccc2C(=O)N1Cc1ccncc1 ZINC000071678379 176243039 /nfs/dbraw/zinc/24/30/39/176243039.db2.gz GPMLVBAXVKGUJC-CQSZACIVSA-N 0 2 267.263 2.441 10 30 CEEELN CN(Cc1cccc(C#N)c1)c1ccc(C(=O)[O-])c[nH+]1 ZINC000061947669 523296155 /nfs/dbraw/zinc/29/61/55/523296155.db2.gz SZMVUGWRQIRFCV-UHFFFAOYSA-N 0 2 267.288 2.288 10 30 CEEELN N#Cc1ccc(NS(=O)(=O)c2ccccc2F)c(N)c1 ZINC000096601574 185108159 /nfs/dbraw/zinc/10/81/59/185108159.db2.gz MKVIDGBYBZBYQV-UHFFFAOYSA-N 0 2 291.307 2.080 10 30 CEEELN C=C(Br)CNc1[nH+]cccc1C(=O)[O-] ZINC000159090649 344453020 /nfs/dbraw/zinc/45/30/20/344453020.db2.gz XGQCJQSCGWJADH-UHFFFAOYSA-N 0 2 257.087 2.100 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])[C@@H](C)c1nc2ccccc2n1C ZINC000092468389 180391740 /nfs/dbraw/zinc/39/17/40/180391740.db2.gz WVMCUXUWQXHCIE-NSHDSACASA-N 0 2 273.336 2.207 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])[C@@H](C)c1nc2ccccc2n1C ZINC000092468389 180391742 /nfs/dbraw/zinc/39/17/42/180391742.db2.gz WVMCUXUWQXHCIE-NSHDSACASA-N 0 2 273.336 2.207 10 30 CEEELN O=[S@]1N=C(C=Cc2ccc3ccccc3c2)NO1 ZINC000000012117 361116405 /nfs/dbraw/zinc/11/64/05/361116405.db2.gz MWFFXMBQGLSNLF-IWHGQQBYSA-N 0 2 258.302 2.365 10 30 CEEELN N#Cc1cccc(NS(=O)(=O)c2cnccc2Cl)c1 ZINC000071203338 176078872 /nfs/dbraw/zinc/07/88/72/176078872.db2.gz YFXMSFXXIHFPMH-UHFFFAOYSA-N 0 2 293.735 2.407 10 30 CEEELN N#Cc1nc(NC(=O)[C@@H]2C[C@H]2C2CCCCC2)[nH]c1C#N ZINC000175294785 303216202 /nfs/dbraw/zinc/21/62/02/303216202.db2.gz MBMLLOFHKPSZCV-WDEREUQCSA-N 0 2 283.335 2.308 10 30 CEEELN N#Cc1c(N)[nH]c(=O)nc1-c1ccc(Cl)cc1Cl ZINC000584639448 344971922 /nfs/dbraw/zinc/97/19/22/344971922.db2.gz JYKRYUWPSXGDKO-UHFFFAOYSA-N 0 2 281.102 2.440 10 30 CEEELN N#Cc1ccc(Cl)cc1NS(=O)(=O)C1CC1 ZINC000086114219 179234186 /nfs/dbraw/zinc/23/41/86/179234186.db2.gz QIPOKOGAPJERRN-UHFFFAOYSA-N 0 2 256.714 2.116 10 30 CEEELN CC[C@@H](C#N)[NH+]1CCC(n2cccc2C(=O)[O-])CC1 ZINC000054441910 521802758 /nfs/dbraw/zinc/80/27/58/521802758.db2.gz KHUZTBKDKBPIJJ-NSHDSACASA-N 0 2 261.325 2.125 10 30 CEEELN C=CCONC(=O)c1cc(CC)c(CCC)[nH]c1=O ZINC000584632317 344969916 /nfs/dbraw/zinc/96/99/16/344969916.db2.gz KEJVPTCTPOOCNF-UHFFFAOYSA-N 0 2 264.325 2.150 10 30 CEEELN N#CC(C#N)=C(O)c1ccc(I)cc1 ZINC000088329575 179578850 /nfs/dbraw/zinc/57/88/50/179578850.db2.gz TTYSAGRTVPRLQZ-UHFFFAOYSA-N 0 2 296.067 2.137 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@@H](C)c1cc(C)ccc1OC ZINC000092491357 180395810 /nfs/dbraw/zinc/39/58/10/180395810.db2.gz JYZKVOUAFOLULW-LBPRGKRZSA-N 0 2 261.321 2.084 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](C)c1cc(C)ccc1OC ZINC000092491357 180395812 /nfs/dbraw/zinc/39/58/12/180395812.db2.gz JYZKVOUAFOLULW-LBPRGKRZSA-N 0 2 261.321 2.084 10 30 CEEELN CCOC(=O)Cc1cc(C#N)cc(C(F)(F)F)c1O ZINC000575391996 366269814 /nfs/dbraw/zinc/26/98/14/366269814.db2.gz KJQNFUJNUHQNCX-UHFFFAOYSA-N 0 2 273.210 2.388 10 30 CEEELN N#Cc1cc(F)c(F)c(I)c1O ZINC000575447878 366289590 /nfs/dbraw/zinc/28/95/90/366289590.db2.gz XMRYGUANMQDBRK-UHFFFAOYSA-N 0 2 280.999 2.147 10 30 CEEELN [O-]/[N+](=C\c1ccco1)C/C(=N/O)c1cccs1 ZINC000149771694 366590311 /nfs/dbraw/zinc/59/03/11/366590311.db2.gz BJGHEVSYNFYXCM-NDFWULPDSA-O 0 2 251.287 2.040 10 30 CEEELN N#CC(C(F)(F)F)S(=O)(=O)c1cc(F)ccc1F ZINC000118737576 186781615 /nfs/dbraw/zinc/78/16/15/186781615.db2.gz DZFQZSILTVPQIS-QMMMGPOBSA-N 0 2 285.193 2.193 10 30 CEEELN COC(=O)CN1C(=O)c2cc(Cl)cc(Cl)c2C1C#N ZINC000071681707 176245366 /nfs/dbraw/zinc/24/53/66/176245366.db2.gz OOZYQIXUQRIYHB-SECBINFHSA-N 0 2 299.113 2.187 10 30 CEEELN COC(=O)CN1C(=O)c2cc(Cl)cc(Cl)c2[C@H]1C#N ZINC000071681707 176245368 /nfs/dbraw/zinc/24/53/68/176245368.db2.gz OOZYQIXUQRIYHB-SECBINFHSA-N 0 2 299.113 2.187 10 30 CEEELN CNc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1 ZINC000050640333 522636935 /nfs/dbraw/zinc/63/69/35/522636935.db2.gz JCJBLDJTHVPXFZ-UHFFFAOYSA-N 0 2 287.344 2.401 10 30 CEEELN N#C[C@@H](C(=O)[C@H]1CCCO1)c1cc(F)cc(F)c1 ZINC000049350263 526493034 /nfs/dbraw/zinc/49/30/34/526493034.db2.gz OIIJDUDGWCYAPS-VXGBXAGGSA-N 0 2 251.232 2.320 10 30 CEEELN N#C[C@H](c1nccnc1Cl)S(=O)(=O)c1ccccc1 ZINC000584628725 344968965 /nfs/dbraw/zinc/96/89/65/344968965.db2.gz TYVAITWOLMHWNA-SNVBAGLBSA-N 0 2 293.735 2.169 10 30 CEEELN CCOC(=O)[C@H](CCC#N)C(=O)c1ccc(F)cc1 ZINC000584661060 344974637 /nfs/dbraw/zinc/97/46/37/344974637.db2.gz KWEUKGJMGZMKAK-GFCCVEGCSA-N 0 2 263.268 2.491 10 30 CEEELN C=CC[C@H](CO)NC(=O)c1ccc(Cl)c(Cl)c1O ZINC000185842296 368871925 /nfs/dbraw/zinc/87/19/25/368871925.db2.gz IKGBHPZFSVARRK-SSDOTTSWSA-N 0 2 290.146 2.366 10 30 CEEELN CCCSC1=C(C(=O)OCC)C(C)(C)[C@@H](C#N)C(=O)N1 ZINC000102413803 400254295 /nfs/dbraw/zinc/25/42/95/400254295.db2.gz OZLIVPIPCFTKPQ-VIFPVBQESA-N 0 2 296.392 2.200 10 30 CEEELN CCCSC1=C(C(=O)OCC)C(C)(C)C(C#N)C(=O)N1 ZINC000102413803 400254298 /nfs/dbraw/zinc/25/42/98/400254298.db2.gz OZLIVPIPCFTKPQ-VIFPVBQESA-N 0 2 296.392 2.200 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(C[C@H]1CCCO1)[C@H]2C#N ZINC000071679437 176243988 /nfs/dbraw/zinc/24/39/88/176243988.db2.gz CHELCLJBHGYPKP-RNCFNFMXSA-N 0 2 290.294 2.034 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(C[C@H]1CCCO1)C2C#N ZINC000071679437 176243989 /nfs/dbraw/zinc/24/39/89/176243989.db2.gz CHELCLJBHGYPKP-RNCFNFMXSA-N 0 2 290.294 2.034 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])[C@H](C)c1cc(OC)ccc1OC ZINC000092469383 180392909 /nfs/dbraw/zinc/39/29/09/180392909.db2.gz ICUHNVYUPNJAFO-LLVKDONJSA-N 0 2 279.336 2.337 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])[C@H](C)c1cc(OC)ccc1OC ZINC000092469383 180392910 /nfs/dbraw/zinc/39/29/10/180392910.db2.gz ICUHNVYUPNJAFO-LLVKDONJSA-N 0 2 279.336 2.337 10 30 CEEELN CC1(C)C=C(C(=O)O)C(=O)c2ccc3c(c21)OCC3 ZINC000026830759 361646319 /nfs/dbraw/zinc/64/63/19/361646319.db2.gz JXNHHAAKQAIDBK-UHFFFAOYSA-N 0 2 258.273 2.106 10 30 CEEELN N#Cc1cccc(NCc2nc(=O)c3sccc3[nH]2)c1 ZINC000037328834 173129529 /nfs/dbraw/zinc/12/95/29/173129529.db2.gz GOCDXSBQZWBUJQ-UHFFFAOYSA-N 0 2 282.328 2.468 10 30 CEEELN N#CC1(NC(=O)c2ccc(Cl)c(Cl)c2O)CC1 ZINC000179575846 335501979 /nfs/dbraw/zinc/50/19/79/335501979.db2.gz MXECGNORUITRGS-UHFFFAOYSA-N 0 2 271.103 2.485 10 30 CEEELN N#Cc1ncccc1C[N@@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000061659536 526790244 /nfs/dbraw/zinc/79/02/44/526790244.db2.gz CORCSRGQODYITR-CQSZACIVSA-N 0 2 299.355 2.199 10 30 CEEELN N#Cc1ncccc1C[N@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000061659536 526790249 /nfs/dbraw/zinc/79/02/49/526790249.db2.gz CORCSRGQODYITR-CQSZACIVSA-N 0 2 299.355 2.199 10 30 CEEELN CCN(CC)c1ccc(=N/N=C/c2ccccc2)[nH]n1 ZINC000584591655 344960726 /nfs/dbraw/zinc/96/07/26/344960726.db2.gz KLNNXCLGSBNJGZ-FOWTUZBSSA-N 0 2 269.352 2.191 10 30 CEEELN CCOC(=O)[C@@H](CCC#N)C(=O)c1ccc(F)cc1 ZINC000584661061 344974663 /nfs/dbraw/zinc/97/46/63/344974663.db2.gz KWEUKGJMGZMKAK-LBPRGKRZSA-N 0 2 263.268 2.491 10 30 CEEELN C[C@@H](c1cccc(C#N)c1)[N@H+]1C[C@H](C(=O)[O-])[C@H](C)C1 ZINC000086774330 179326694 /nfs/dbraw/zinc/32/66/94/179326694.db2.gz UVOJFRMRNOZCGG-SUNKGSAMSA-N 0 2 258.321 2.272 10 30 CEEELN C[C@@H](c1cccc(C#N)c1)[N@@H+]1C[C@H](C(=O)[O-])[C@H](C)C1 ZINC000086774330 179326695 /nfs/dbraw/zinc/32/66/95/179326695.db2.gz UVOJFRMRNOZCGG-SUNKGSAMSA-N 0 2 258.321 2.272 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)Nc1ccc(CCC)cc1 ZINC000092465565 180391389 /nfs/dbraw/zinc/39/13/89/180391389.db2.gz GRCHQWCPHTXHGW-UHFFFAOYSA-N 0 2 290.363 2.150 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)Nc1ccc(CCC)cc1 ZINC000092465565 180391390 /nfs/dbraw/zinc/39/13/90/180391390.db2.gz GRCHQWCPHTXHGW-UHFFFAOYSA-N 0 2 290.363 2.150 10 30 CEEELN N#Cc1cccc(NS(=O)(=O)c2ccccc2O)c1 ZINC000071614325 176233626 /nfs/dbraw/zinc/23/36/26/176233626.db2.gz VPJUSHDSWPDEPJ-UHFFFAOYSA-N 0 2 274.301 2.065 10 30 CEEELN COc1ccc(Cl)c2c1C(=O)N(C(C)(C)CO)C2C#N ZINC000071680824 176244710 /nfs/dbraw/zinc/24/47/10/176244710.db2.gz PUGUTWAFHRBVQG-SECBINFHSA-N 0 2 294.738 2.140 10 30 CEEELN COc1ccc(Cl)c2c1C(=O)N(C(C)(C)CO)[C@@H]2C#N ZINC000071680824 176244712 /nfs/dbraw/zinc/24/47/12/176244712.db2.gz PUGUTWAFHRBVQG-SECBINFHSA-N 0 2 294.738 2.140 10 30 CEEELN N#Cc1nc(NC(=O)[C@H]2C[C@H]2C2CCCCC2)[nH]c1C#N ZINC000175294741 303216663 /nfs/dbraw/zinc/21/66/63/303216663.db2.gz MBMLLOFHKPSZCV-QWRGUYRKSA-N 0 2 283.335 2.308 10 30 CEEELN N#CCc1cc(O)c([N+](=O)[O-])cc1Br ZINC000575691127 366329892 /nfs/dbraw/zinc/32/98/92/366329892.db2.gz INYPWFWCZUVDGE-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN N#Cc1c[nH]c2c(Br)cc([N+](=O)[O-])cc2c1=O ZINC000031777172 303213295 /nfs/dbraw/zinc/21/32/95/303213295.db2.gz AFHVRRROITYCQS-UHFFFAOYSA-N 0 2 294.064 2.483 10 30 CEEELN C=CCONC(=O)c1cc(CCC)c(CC)[nH]c1=O ZINC000584633089 344969859 /nfs/dbraw/zinc/96/98/59/344969859.db2.gz WEKAQXWYWYPIRS-UHFFFAOYSA-N 0 2 264.325 2.150 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])Cc1ccc(OC(F)(F)F)cc1 ZINC000092482894 180394813 /nfs/dbraw/zinc/39/48/13/180394813.db2.gz RUXSTDAMWNRRTA-UHFFFAOYSA-N 0 2 287.237 2.105 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])Cc1ccc(OC(F)(F)F)cc1 ZINC000092482894 180394814 /nfs/dbraw/zinc/39/48/14/180394814.db2.gz RUXSTDAMWNRRTA-UHFFFAOYSA-N 0 2 287.237 2.105 10 30 CEEELN N#Cc1cc(F)ccc1COc1ccc[nH+]c1C(=O)[O-] ZINC000071249623 176094976 /nfs/dbraw/zinc/09/49/76/176094976.db2.gz QGYISWKFWSSGDL-UHFFFAOYSA-N 0 2 272.235 2.370 10 30 CEEELN N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1CCO ZINC000071681394 176245347 /nfs/dbraw/zinc/24/53/47/176245347.db2.gz DEJOCYWHYDGWOZ-MRVPVSSYSA-N 0 2 271.103 2.006 10 30 CEEELN N#C[C@@H]1c2c(c(Cl)ccc2Cl)C(=O)N1CCO ZINC000071681394 176245348 /nfs/dbraw/zinc/24/53/48/176245348.db2.gz DEJOCYWHYDGWOZ-MRVPVSSYSA-N 0 2 271.103 2.006 10 30 CEEELN N#CC1c2c(cc(Cl)cc2Cl)C(=O)N1CCO ZINC000071681698 176245354 /nfs/dbraw/zinc/24/53/54/176245354.db2.gz OOIPUEKNEVHLEP-SECBINFHSA-N 0 2 271.103 2.006 10 30 CEEELN N#C[C@@H]1c2c(cc(Cl)cc2Cl)C(=O)N1CCO ZINC000071681698 176245356 /nfs/dbraw/zinc/24/53/56/176245356.db2.gz OOIPUEKNEVHLEP-SECBINFHSA-N 0 2 271.103 2.006 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](C)c1ccccc1Cl ZINC000092491381 180395599 /nfs/dbraw/zinc/39/55/99/180395599.db2.gz YJMTWZAUOTWNEH-JTQLQIEISA-N 0 2 251.713 2.421 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])Cc1ccc(C(F)(F)F)cc1 ZINC000092482214 180394870 /nfs/dbraw/zinc/39/48/70/180394870.db2.gz QWTMRHXVTJJGMR-UHFFFAOYSA-N 0 2 271.238 2.225 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])Cc1ccc(C(F)(F)F)cc1 ZINC000092482214 180394871 /nfs/dbraw/zinc/39/48/71/180394871.db2.gz QWTMRHXVTJJGMR-UHFFFAOYSA-N 0 2 271.238 2.225 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@@H](C)c1ccccc1Cl ZINC000092491381 180395597 /nfs/dbraw/zinc/39/55/97/180395597.db2.gz YJMTWZAUOTWNEH-JTQLQIEISA-N 0 2 251.713 2.421 10 30 CEEELN N#CCc1cc([N+](=O)[O-])c(Br)cc1O ZINC000575691473 366330057 /nfs/dbraw/zinc/33/00/57/366330057.db2.gz MRXVUSYMIVMSBV-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN O=[S@@]1N=C(C=Cc2ccc3ccccc3c2)NO1 ZINC000013889111 361443886 /nfs/dbraw/zinc/44/38/86/361443886.db2.gz MWFFXMBQGLSNLF-JHTBKMLMSA-N 0 2 258.302 2.365 10 30 CEEELN O=[N+]([O-])c1cc(/C(Cc2ccccc2)=N\O)cc(O)c1O ZINC000027754165 361658830 /nfs/dbraw/zinc/65/88/30/361658830.db2.gz CEADUYGFUNVTQB-PTNGSMBKSA-N 0 2 288.259 2.427 10 30 CEEELN N#Cc1ccc(NS(=O)(=O)c2cnccc2Cl)cc1 ZINC000071203356 176078777 /nfs/dbraw/zinc/07/87/77/176078777.db2.gz REPBMQPHOBXIBS-UHFFFAOYSA-N 0 2 293.735 2.407 10 30 CEEELN C[C@H](O)CN1C(=O)c2c(c(Cl)ccc2Cl)C1C#N ZINC000071681415 176245788 /nfs/dbraw/zinc/24/57/88/176245788.db2.gz HPIWCVKPWMZNGX-IMTBSYHQSA-N 0 2 285.130 2.395 10 30 CEEELN C[C@H](O)CN1C(=O)c2c(c(Cl)ccc2Cl)[C@H]1C#N ZINC000071681415 176245789 /nfs/dbraw/zinc/24/57/89/176245789.db2.gz HPIWCVKPWMZNGX-IMTBSYHQSA-N 0 2 285.130 2.395 10 30 CEEELN NC(=O)c1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000254743339 344645375 /nfs/dbraw/zinc/64/53/75/344645375.db2.gz BBLUIWZMDCICGR-UHFFFAOYSA-N 0 2 285.259 2.150 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@H](C)c1ccccc1Cl ZINC000092491382 180395822 /nfs/dbraw/zinc/39/58/22/180395822.db2.gz YJMTWZAUOTWNEH-SNVBAGLBSA-N 0 2 251.713 2.421 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@H](C)c1ccccc1Cl ZINC000092491382 180395823 /nfs/dbraw/zinc/39/58/23/180395823.db2.gz YJMTWZAUOTWNEH-SNVBAGLBSA-N 0 2 251.713 2.421 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](c1ccco1)c1ccccc1 ZINC000092491562 180395847 /nfs/dbraw/zinc/39/58/47/180395847.db2.gz JPKZGYINSSMREM-MRXNPFEDSA-N 0 2 269.300 2.389 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@@H](c1ccco1)c1ccccc1 ZINC000092491562 180395848 /nfs/dbraw/zinc/39/58/48/180395848.db2.gz JPKZGYINSSMREM-MRXNPFEDSA-N 0 2 269.300 2.389 10 30 CEEELN CCOC(=O)c1cc(-c2ccoc2C)[nH]c(=O)c1C#N ZINC000675068007 540105353 /nfs/dbraw/zinc/10/53/53/540105353.db2.gz PXPSCOUZHYTVGS-UHFFFAOYSA-N 0 2 272.260 2.404 10 30 CEEELN N#CCN(CC#N)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000179499637 368342040 /nfs/dbraw/zinc/34/20/40/368342040.db2.gz MKIDBNPEQXLAON-UHFFFAOYSA-N 0 2 284.102 2.188 10 30 CEEELN N#C[C@H]1c2cc(F)ccc2C(=O)N1c1cccnc1 ZINC000071678363 176242921 /nfs/dbraw/zinc/24/29/21/176242921.db2.gz GSTQVQNHZQQNRJ-ZDUSSCGKSA-N 0 2 253.236 2.446 10 30 CEEELN N#CC1c2cc(F)ccc2C(=O)N1c1cccnc1 ZINC000071678363 176242923 /nfs/dbraw/zinc/24/29/23/176242923.db2.gz GSTQVQNHZQQNRJ-ZDUSSCGKSA-N 0 2 253.236 2.446 10 30 CEEELN COc1cc2c(c(OC)c1)[C@@H](C#N)N(c1cccnc1)C2=O ZINC000071680663 176244883 /nfs/dbraw/zinc/24/48/83/176244883.db2.gz YDMVZDFZDIZHQI-CYBMUJFWSA-N 0 2 295.298 2.324 10 30 CEEELN COc1cc2c(c(OC)c1)C(C#N)N(c1cccnc1)C2=O ZINC000071680663 176244884 /nfs/dbraw/zinc/24/48/84/176244884.db2.gz YDMVZDFZDIZHQI-CYBMUJFWSA-N 0 2 295.298 2.324 10 30 CEEELN CCCCS(=O)(=O)Nc1ccc(F)cc1C#N ZINC000126528537 187245695 /nfs/dbraw/zinc/24/56/95/187245695.db2.gz SVSKWBNFIMKVAX-UHFFFAOYSA-N 0 2 256.302 2.239 10 30 CEEELN N#C[C@@H](c1nccnc1Cl)S(=O)(=O)c1ccccc1 ZINC000584628718 344968744 /nfs/dbraw/zinc/96/87/44/344968744.db2.gz TYVAITWOLMHWNA-JTQLQIEISA-N 0 2 293.735 2.169 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)N(C(C)C)C1CCCCC1 ZINC000092466538 180391189 /nfs/dbraw/zinc/39/11/89/180391189.db2.gz PUCHVJCCFFBEKP-UHFFFAOYSA-N 0 2 296.411 2.129 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)N(C(C)C)C1CCCCC1 ZINC000092466538 180391192 /nfs/dbraw/zinc/39/11/92/180391192.db2.gz PUCHVJCCFFBEKP-UHFFFAOYSA-N 0 2 296.411 2.129 10 30 CEEELN CCOC(=O)Cc1cc(C#N)cc(C(F)F)c1O ZINC000575387787 395663432 /nfs/dbraw/zinc/66/34/32/395663432.db2.gz OFGRYKIWINAISM-UHFFFAOYSA-N 0 2 255.220 2.307 10 30 CEEELN COC(=O)CN1C(=O)c2c(c(Cl)ccc2Cl)C1C#N ZINC000071681433 176245250 /nfs/dbraw/zinc/24/52/50/176245250.db2.gz GPONETHDVIYWAA-QMMMGPOBSA-N 0 2 299.113 2.187 10 30 CEEELN COC(=O)CN1C(=O)c2c(c(Cl)ccc2Cl)[C@@H]1C#N ZINC000071681433 176245251 /nfs/dbraw/zinc/24/52/51/176245251.db2.gz GPONETHDVIYWAA-QMMMGPOBSA-N 0 2 299.113 2.187 10 30 CEEELN N#C[C@H](C(=O)[C@@H]1COCCO1)c1ccc(F)cc1Cl ZINC000062610748 526507191 /nfs/dbraw/zinc/50/71/91/526507191.db2.gz PGAUEKYFMWCANI-JQWIXIFHSA-N 0 2 283.686 2.071 10 30 CEEELN N#CC(C(=O)[C@@H]1COCCO1)c1ccc(F)cc1Cl ZINC000062610748 526507195 /nfs/dbraw/zinc/50/71/95/526507195.db2.gz PGAUEKYFMWCANI-JQWIXIFHSA-N 0 2 283.686 2.071 10 30 CEEELN N#Cc1ncccc1C[N@@H+]1CCc2sccc2[C@H]1C(=O)[O-] ZINC000061659537 526790228 /nfs/dbraw/zinc/79/02/28/526790228.db2.gz CORCSRGQODYITR-AWEZNQCLSA-N 0 2 299.355 2.199 10 30 CEEELN N#Cc1ncccc1C[N@H+]1CCc2sccc2[C@H]1C(=O)[O-] ZINC000061659537 526790232 /nfs/dbraw/zinc/79/02/32/526790232.db2.gz CORCSRGQODYITR-AWEZNQCLSA-N 0 2 299.355 2.199 10 30 CEEELN O=C(NCCc1ccccc1)/C(=N/O)c1ccccc1 ZINC000096901201 185126443 /nfs/dbraw/zinc/12/64/43/185126443.db2.gz QMDWKFOHFWAXQV-OBGWFSINSA-N 0 2 268.316 2.224 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)Nc1ccc(Cl)cc1C ZINC000092466299 180391355 /nfs/dbraw/zinc/39/13/55/180391355.db2.gz NAVJLEZEZPOCEO-UHFFFAOYSA-N 0 2 296.754 2.160 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)Nc1ccc(Cl)cc1C ZINC000092466299 180391356 /nfs/dbraw/zinc/39/13/56/180391356.db2.gz NAVJLEZEZPOCEO-UHFFFAOYSA-N 0 2 296.754 2.160 10 30 CEEELN N#CCc1cc([N+](=O)[O-])c(O)cc1Br ZINC000575691645 366330501 /nfs/dbraw/zinc/33/05/01/366330501.db2.gz PKCBNGWSIDBSIX-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN N#CCc1cc(Br)cc(O)c1[N+](=O)[O-] ZINC000575692531 366331247 /nfs/dbraw/zinc/33/12/47/366331247.db2.gz YFPPVYRUHILUPT-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(C[C@@H]1CCCO1)[C@@H]2C#N ZINC000071679434 176244436 /nfs/dbraw/zinc/24/44/36/176244436.db2.gz CHELCLJBHGYPKP-TVQRCGJNSA-N 0 2 290.294 2.034 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(C[C@@H]1CCCO1)C2C#N ZINC000071679434 176244437 /nfs/dbraw/zinc/24/44/37/176244437.db2.gz CHELCLJBHGYPKP-TVQRCGJNSA-N 0 2 290.294 2.034 10 30 CEEELN COCCCN1C(=O)c2c(cc(F)c(F)c2F)C1C#N ZINC000071680082 176244895 /nfs/dbraw/zinc/24/48/95/176244895.db2.gz KDCCSNAVOWVWBM-SECBINFHSA-N 0 2 284.237 2.161 10 30 CEEELN COCCCN1C(=O)c2c(cc(F)c(F)c2F)[C@H]1C#N ZINC000071680082 176244896 /nfs/dbraw/zinc/24/48/96/176244896.db2.gz KDCCSNAVOWVWBM-SECBINFHSA-N 0 2 284.237 2.161 10 30 CEEELN CCCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@@H]1C#N ZINC000071682226 176245777 /nfs/dbraw/zinc/24/57/77/176245777.db2.gz IKLKWLAHYBILAB-JTQLQIEISA-N 0 2 290.319 2.143 10 30 CEEELN CC[C@H](C#N)[NH+]1CCC(n2cccc2C(=O)[O-])CC1 ZINC000054441914 523750508 /nfs/dbraw/zinc/75/05/08/523750508.db2.gz KHUZTBKDKBPIJJ-LLVKDONJSA-N 0 2 261.325 2.125 10 30 CEEELN N#Cc1ccc(Cl)c(S(=O)(=O)Nc2cccnc2)c1 ZINC000126704020 187256940 /nfs/dbraw/zinc/25/69/40/187256940.db2.gz HYYYVSXXJKOUNV-UHFFFAOYSA-N 0 2 293.735 2.407 10 30 CEEELN N#Cc1ccc(Cl)c(S(=O)(=O)Nc2ccccn2)c1 ZINC000126702817 187257011 /nfs/dbraw/zinc/25/70/11/187257011.db2.gz HLFIXZMYNCTEIP-UHFFFAOYSA-N 0 2 293.735 2.407 10 30 CEEELN C#CC(=O)c1c[nH]c(=NC(=O)OC(C)(C)C)s1 ZINC000685962804 540663701 /nfs/dbraw/zinc/66/37/01/540663701.db2.gz VDAPDIJYHCOVLT-UHFFFAOYSA-N 0 2 252.295 2.306 10 30 CEEELN C[C@H](C#N)C[N@H+](C)Cc1ccc(/C=C/C(=O)[O-])s1 ZINC000043685750 175093869 /nfs/dbraw/zinc/09/38/69/175093869.db2.gz OAYRMIMSVHDXNP-BRAIEQGRSA-N 0 2 264.350 2.437 10 30 CEEELN C[C@H](C#N)C[N@@H+](C)Cc1ccc(/C=C/C(=O)[O-])s1 ZINC000043685750 175093871 /nfs/dbraw/zinc/09/38/71/175093871.db2.gz OAYRMIMSVHDXNP-BRAIEQGRSA-N 0 2 264.350 2.437 10 30 CEEELN C[C@@H](C#N)C[N@H+](C)Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000043699606 175097670 /nfs/dbraw/zinc/09/76/70/175097670.db2.gz ZSZUMEHTVYQGMO-FSIBCCDJSA-N 0 2 264.350 2.437 10 30 CEEELN C[C@@H](C#N)C[N@@H+](C)Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000043699606 175097672 /nfs/dbraw/zinc/09/76/72/175097672.db2.gz ZSZUMEHTVYQGMO-FSIBCCDJSA-N 0 2 264.350 2.437 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1ccncc1)[C@H]2C#N ZINC000071679469 176244056 /nfs/dbraw/zinc/24/40/56/176244056.db2.gz YDAIUAICUIJKEB-AWEZNQCLSA-N 0 2 297.289 2.450 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1ccncc1)C2C#N ZINC000071679469 176244057 /nfs/dbraw/zinc/24/40/57/176244057.db2.gz YDAIUAICUIJKEB-AWEZNQCLSA-N 0 2 297.289 2.450 10 30 CEEELN N#CC1c2cc(F)c(F)c(F)c2C(=O)N1CCCCCO ZINC000071680107 176244890 /nfs/dbraw/zinc/24/48/90/176244890.db2.gz HDUDYLOEBBCPIK-JTQLQIEISA-N 0 2 298.264 2.287 10 30 CEEELN N#C[C@H]1c2cc(F)c(F)c(F)c2C(=O)N1CCCCCO ZINC000071680107 176244891 /nfs/dbraw/zinc/24/48/91/176244891.db2.gz HDUDYLOEBBCPIK-JTQLQIEISA-N 0 2 298.264 2.287 10 30 CEEELN N#CC1c2cc(F)c(F)c(F)c2C(=O)N1C[C@H]1CCCO1 ZINC000071680095 176245011 /nfs/dbraw/zinc/24/50/11/176245011.db2.gz PESNPAIGUUUORP-XCBNKYQSSA-N 0 2 296.248 2.303 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])Cc1cc(Br)cs1 ZINC000086140804 179236947 /nfs/dbraw/zinc/23/69/47/179236947.db2.gz HAYBSJCYAQIDHX-UHFFFAOYSA-N 0 2 288.166 2.030 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])Cc1cc(Br)cs1 ZINC000086140804 179236949 /nfs/dbraw/zinc/23/69/49/179236949.db2.gz HAYBSJCYAQIDHX-UHFFFAOYSA-N 0 2 288.166 2.030 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@@H](C)c1ccccc1OCC ZINC000092491360 180395446 /nfs/dbraw/zinc/39/54/46/180395446.db2.gz ZUPNXWFUAGOWNU-LBPRGKRZSA-N 0 2 261.321 2.166 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](C)c1ccccc1OCC ZINC000092491360 180395447 /nfs/dbraw/zinc/39/54/47/180395447.db2.gz ZUPNXWFUAGOWNU-LBPRGKRZSA-N 0 2 261.321 2.166 10 30 CEEELN N#CCc1c(O)c(Br)ccc1[N+](=O)[O-] ZINC000575692574 366331740 /nfs/dbraw/zinc/33/17/40/366331740.db2.gz ZBMRAWKFTDHDII-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN N#C[C@H]1c2cc(F)ccc2C(=O)N1C1CCC(O)CC1 ZINC000071678384 176242989 /nfs/dbraw/zinc/24/29/89/176242989.db2.gz YDTNZVMNCJNBJD-MGULZYLOSA-N 0 2 274.295 2.150 10 30 CEEELN CC(C)(CO)CN1C(=O)c2c(cc(F)c(F)c2F)C1C#N ZINC000071680108 176244929 /nfs/dbraw/zinc/24/49/29/176244929.db2.gz DDZIKIBMCKZEKD-SECBINFHSA-N 0 2 298.264 2.143 10 30 CEEELN CC(C)(CO)CN1C(=O)c2c(cc(F)c(F)c2F)[C@H]1C#N ZINC000071680108 176244930 /nfs/dbraw/zinc/24/49/30/176244930.db2.gz DDZIKIBMCKZEKD-SECBINFHSA-N 0 2 298.264 2.143 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@H](C)c1ccccc1OCC ZINC000092491359 180396053 /nfs/dbraw/zinc/39/60/53/180396053.db2.gz ZUPNXWFUAGOWNU-GFCCVEGCSA-N 0 2 261.321 2.166 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@H](C)c1ccccc1OCC ZINC000092491359 180396055 /nfs/dbraw/zinc/39/60/55/180396055.db2.gz ZUPNXWFUAGOWNU-GFCCVEGCSA-N 0 2 261.321 2.166 10 30 CEEELN Cc1cc(=O)[nH]c(N=NC=CCc2ccccc2[N+](=O)[O-])n1 ZINC000012562968 361392503 /nfs/dbraw/zinc/39/25/03/361392503.db2.gz GEFPFKPEWSVASZ-PXNAYESVSA-N 0 2 299.290 2.098 10 30 CEEELN CC(C)(CO)CN1C(=O)c2c(cc(F)cc2F)C1C#N ZINC000071679042 176243340 /nfs/dbraw/zinc/24/33/40/176243340.db2.gz SXHBDJSVADGJLE-LLVKDONJSA-N 0 2 280.274 2.004 10 30 CEEELN CC(C)(CO)CN1C(=O)c2c(cc(F)cc2F)[C@H]1C#N ZINC000071679042 176243341 /nfs/dbraw/zinc/24/33/41/176243341.db2.gz SXHBDJSVADGJLE-LLVKDONJSA-N 0 2 280.274 2.004 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1cccnc1)[C@@H]2C#N ZINC000071679466 176244016 /nfs/dbraw/zinc/24/40/16/176244016.db2.gz OPOZHIJCNQPKGY-CQSZACIVSA-N 0 2 297.289 2.450 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1cccnc1)C2C#N ZINC000071679466 176244017 /nfs/dbraw/zinc/24/40/17/176244017.db2.gz OPOZHIJCNQPKGY-CQSZACIVSA-N 0 2 297.289 2.450 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(C[C@H]1CCCO1)[C@@H]2C#N ZINC000071679436 176244427 /nfs/dbraw/zinc/24/44/27/176244427.db2.gz CHELCLJBHGYPKP-NOZJJQNGSA-N 0 2 290.294 2.034 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(C[C@H]1CCCO1)C2C#N ZINC000071679436 176244428 /nfs/dbraw/zinc/24/44/28/176244428.db2.gz CHELCLJBHGYPKP-NOZJJQNGSA-N 0 2 290.294 2.034 10 30 CEEELN CC(C)CCC1=C(O)C(O)C(C(=O)CC(C)C)=C1O ZINC000584625510 344968203 /nfs/dbraw/zinc/96/82/03/344968203.db2.gz ZXEZZJZDVNCBEB-HZMBPMFUSA-N 0 2 268.353 2.410 10 30 CEEELN O=C(NCC#CCOc1ccccc1Cl)C(F)(F)F ZINC000090728613 180032870 /nfs/dbraw/zinc/03/28/70/180032870.db2.gz NFGXHGJJJOSXNC-UHFFFAOYSA-N 0 2 291.656 2.401 10 30 CEEELN C[C@@H](O)CN1C(=O)c2c(c(Cl)ccc2Cl)C1C#N ZINC000071681418 176245732 /nfs/dbraw/zinc/24/57/32/176245732.db2.gz HPIWCVKPWMZNGX-MUWHJKNJSA-N 0 2 285.130 2.395 10 30 CEEELN C[C@@H](O)CN1C(=O)c2c(c(Cl)ccc2Cl)[C@@H]1C#N ZINC000071681418 176245733 /nfs/dbraw/zinc/24/57/33/176245733.db2.gz HPIWCVKPWMZNGX-MUWHJKNJSA-N 0 2 285.130 2.395 10 30 CEEELN N#C[C@@H](C(=O)[C@H]1COCCO1)c1ccc(F)cc1Cl ZINC000062610751 526492335 /nfs/dbraw/zinc/49/23/35/526492335.db2.gz PGAUEKYFMWCANI-ZYHUDNBSSA-N 0 2 283.686 2.071 10 30 CEEELN N#CC(C(=O)[C@H]1COCCO1)c1ccc(F)cc1Cl ZINC000062610751 526492342 /nfs/dbraw/zinc/49/23/42/526492342.db2.gz PGAUEKYFMWCANI-ZYHUDNBSSA-N 0 2 283.686 2.071 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@H](c1ccco1)c1ccccc1 ZINC000092491561 180395558 /nfs/dbraw/zinc/39/55/58/180395558.db2.gz JPKZGYINSSMREM-INIZCTEOSA-N 0 2 269.300 2.389 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@H](c1ccco1)c1ccccc1 ZINC000092491561 180395560 /nfs/dbraw/zinc/39/55/60/180395560.db2.gz JPKZGYINSSMREM-INIZCTEOSA-N 0 2 269.300 2.389 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000092491548 180395473 /nfs/dbraw/zinc/39/54/73/180395473.db2.gz HTWHOTWHPLAWPP-CYBMUJFWSA-N 0 2 276.292 2.066 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000092491548 180395474 /nfs/dbraw/zinc/39/54/74/180395474.db2.gz HTWHOTWHPLAWPP-CYBMUJFWSA-N 0 2 276.292 2.066 10 30 CEEELN N#Cc1ccccc1NCc1nc(=O)c2sccc2[nH]1 ZINC000037328830 173129350 /nfs/dbraw/zinc/12/93/50/173129350.db2.gz YORJJSBBRODRIR-UHFFFAOYSA-N 0 2 282.328 2.468 10 30 CEEELN O=c1cc(O)nc(NN=Cc2ccc(C(F)(F)F)cc2)[nH]1 ZINC000005387474 361332278 /nfs/dbraw/zinc/33/22/78/361332278.db2.gz HOBVWSRPRBVBSZ-OMCISZLKSA-N 0 2 298.224 2.353 10 30 CEEELN N#C[C@H]1c2cc(F)ccc2C(=O)N1C[C@@H]1CCCO1 ZINC000071678368 176242975 /nfs/dbraw/zinc/24/29/75/176242975.db2.gz AVVABSZIEQUGCR-GWCFXTLKSA-N 0 2 260.268 2.025 10 30 CEEELN N#Cc1nc(NC(=O)[C@H]2C[C@@H]2C2CCCCC2)[nH]c1C#N ZINC000175294762 303216824 /nfs/dbraw/zinc/21/68/24/303216824.db2.gz MBMLLOFHKPSZCV-MNOVXSKESA-N 0 2 283.335 2.308 10 30 CEEELN CNc1ccccc1S(=O)(=O)Nc1ccccc1C#N ZINC000050640344 522664847 /nfs/dbraw/zinc/66/48/47/522664847.db2.gz GLHCFNZZDFKZRU-UHFFFAOYSA-N 0 2 287.344 2.401 10 30 CEEELN C=C(C)CS(=O)(=O)Nc1nc2c(s1)CCCC2 ZINC000223440921 639423411 /nfs/dbraw/zinc/42/34/11/639423411.db2.gz YJWGUWQYHMHACQ-UHFFFAOYSA-N 0 2 272.395 2.340 10 30 CEEELN N#Cc1ccc(NC(=O)Nc2cc[nH+]c(C(=O)[O-])c2)cc1 ZINC000110966191 186337471 /nfs/dbraw/zinc/33/74/71/186337471.db2.gz KPZMOPGOTYORTC-UHFFFAOYSA-N 0 2 282.259 2.295 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1ccncc1)[C@@H]2C#N ZINC000071679468 176244127 /nfs/dbraw/zinc/24/41/27/176244127.db2.gz YDAIUAICUIJKEB-CQSZACIVSA-N 0 2 297.289 2.450 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1ccncc1)C2C#N ZINC000071679468 176244128 /nfs/dbraw/zinc/24/41/28/176244128.db2.gz YDAIUAICUIJKEB-CQSZACIVSA-N 0 2 297.289 2.450 10 30 CEEELN NC(O)=NS(=O)(=O)c1cccc2cccc(Cl)c21 ZINC000026481689 303219490 /nfs/dbraw/zinc/21/94/90/303219490.db2.gz ZCTOOPVATUWBJV-UHFFFAOYSA-N 0 2 284.724 2.055 10 30 CEEELN N#CCc1nc2ccccc2n1-c1cc[nH+]c(C(=O)[O-])c1 ZINC000069051750 526487442 /nfs/dbraw/zinc/48/74/42/526487442.db2.gz QUBHGQZPMUSAFY-UHFFFAOYSA-N 0 2 278.271 2.185 10 30 CEEELN Cc1ncccc1NS(=O)(=O)c1ccccc1C#N ZINC000091497195 180172428 /nfs/dbraw/zinc/17/24/28/180172428.db2.gz PVLYLYNJIXPCQM-UHFFFAOYSA-N 0 2 273.317 2.063 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])Cc1cc(-c2ccccc2)no1 ZINC000092465511 180391434 /nfs/dbraw/zinc/39/14/34/180391434.db2.gz UXHQWLVJTUROCV-UHFFFAOYSA-N 0 2 272.304 2.414 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])Cc1cc(-c2ccccc2)no1 ZINC000092465511 180391435 /nfs/dbraw/zinc/39/14/35/180391435.db2.gz UXHQWLVJTUROCV-UHFFFAOYSA-N 0 2 272.304 2.414 10 30 CEEELN CCOC(=O)c1ccc(C#N)c(O)c1C(F)(F)F ZINC000575392404 366271434 /nfs/dbraw/zinc/27/14/34/366271434.db2.gz YZCBMACSARMDIE-UHFFFAOYSA-N 0 2 259.183 2.459 10 30 CEEELN C[N@@H+](CCC#N)Cc1ccc(F)c(/C=C/C(=O)[O-])c1 ZINC000049625813 522674767 /nfs/dbraw/zinc/67/47/67/522674767.db2.gz LDHGQBQTLKMRBX-GQCTYLIASA-N 0 2 262.284 2.269 10 30 CEEELN C#CCN(CC#C)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000120700423 330391721 /nfs/dbraw/zinc/39/17/21/330391721.db2.gz XAIKXCLEETXMHL-UHFFFAOYSA-N 0 2 282.126 2.408 10 30 CEEELN C[N@H+](CCC#N)Cc1ccc(F)c(/C=C/C(=O)[O-])c1 ZINC000049625813 522674757 /nfs/dbraw/zinc/67/47/57/522674757.db2.gz LDHGQBQTLKMRBX-GQCTYLIASA-N 0 2 262.284 2.269 10 30 CEEELN C=CCS(=O)(=O)Nc1nc(C(C)(C)C)cs1 ZINC000223420736 639423836 /nfs/dbraw/zinc/42/38/36/639423836.db2.gz SSRBLTWYEXLCFO-UHFFFAOYSA-N 0 2 260.384 2.368 10 30 CEEELN CC(C)CCC1=C(O)C(O)C(C(=O)CC(C)C)=C1O ZINC000584625511 344968379 /nfs/dbraw/zinc/96/83/79/344968379.db2.gz ZXEZZJZDVNCBEB-IINYFYTJSA-N 0 2 268.353 2.410 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@H](C)c1ccccc1OC(F)F ZINC000092491539 180395431 /nfs/dbraw/zinc/39/54/31/180395431.db2.gz DHQSCQIFKTWTOR-SNVBAGLBSA-N 0 2 283.274 2.369 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@H](C)c1ccccc1OC(F)F ZINC000092491539 180395432 /nfs/dbraw/zinc/39/54/32/180395432.db2.gz DHQSCQIFKTWTOR-SNVBAGLBSA-N 0 2 283.274 2.369 10 30 CEEELN Cc1[nH][nH]c(=O)c1N=Nc1ccc(Cl)c(Cl)c1 ZINC000012575522 361392312 /nfs/dbraw/zinc/39/23/12/361392312.db2.gz LUDCTQCUQCDZJU-UHFFFAOYSA-N 0 2 271.107 2.267 10 30 CEEELN CCOC(=O)c1c(O)csc1Nc1ccccc1OC ZINC000008702643 170347599 /nfs/dbraw/zinc/34/75/99/170347599.db2.gz NLRXOVCTNBFELL-UHFFFAOYSA-N 0 2 293.344 2.198 10 30 CEEELN COCC[N@H+](CCC#N)Cc1ccc(/C=C/C(=O)[O-])s1 ZINC000071228882 176091113 /nfs/dbraw/zinc/09/11/13/176091113.db2.gz ZGINMFLXWNHFSS-AATRIKPKSA-N 0 2 294.376 2.208 10 30 CEEELN COCC[N@@H+](CCC#N)Cc1ccc(/C=C/C(=O)[O-])s1 ZINC000071228882 176091114 /nfs/dbraw/zinc/09/11/14/176091114.db2.gz ZGINMFLXWNHFSS-AATRIKPKSA-N 0 2 294.376 2.208 10 30 CEEELN CCCN1C(=O)c2cc(OC)c(OC)c(OC)c2[C@H]1C#N ZINC000071682224 176245195 /nfs/dbraw/zinc/24/51/95/176245195.db2.gz IKLKWLAHYBILAB-SNVBAGLBSA-N 0 2 290.319 2.143 10 30 CEEELN N#CCc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1 ZINC000092131004 180330206 /nfs/dbraw/zinc/33/02/06/180330206.db2.gz GGAIVXKXMLBPNA-UHFFFAOYSA-N 0 2 297.339 2.425 10 30 CEEELN COCCCN1C(=O)c2c(cc(F)c(F)c2F)C1C#N ZINC000071680083 176244920 /nfs/dbraw/zinc/24/49/20/176244920.db2.gz KDCCSNAVOWVWBM-VIFPVBQESA-N 0 2 284.237 2.161 10 30 CEEELN COCCCN1C(=O)c2c(cc(F)c(F)c2F)[C@@H]1C#N ZINC000071680083 176244921 /nfs/dbraw/zinc/24/49/21/176244921.db2.gz KDCCSNAVOWVWBM-VIFPVBQESA-N 0 2 284.237 2.161 10 30 CEEELN N#CC1c2c(cc(Cl)cc2Cl)C(=O)N1CCCO ZINC000071681702 176245718 /nfs/dbraw/zinc/24/57/18/176245718.db2.gz WIJTWDZIPUDAHY-JTQLQIEISA-N 0 2 285.130 2.396 10 30 CEEELN N#C[C@H]1c2c(cc(Cl)cc2Cl)C(=O)N1CCCO ZINC000071681702 176245720 /nfs/dbraw/zinc/24/57/20/176245720.db2.gz WIJTWDZIPUDAHY-JTQLQIEISA-N 0 2 285.130 2.396 10 30 CEEELN CC(C)(C)OC(=O)N1CC(C#N)C(=O)[C@@H]1C1CCC1 ZINC000095756435 185026426 /nfs/dbraw/zinc/02/64/26/185026426.db2.gz BBBBFYCWDFQCRF-MNOVXSKESA-N 0 2 264.325 2.115 10 30 CEEELN CC(C)(C)OC(=O)N1C[C@@H](C#N)C(=O)[C@@H]1C1CCC1 ZINC000095756435 185026428 /nfs/dbraw/zinc/02/64/28/185026428.db2.gz BBBBFYCWDFQCRF-MNOVXSKESA-N 0 2 264.325 2.115 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])Cc1csc(Br)c1 ZINC000086140546 179237115 /nfs/dbraw/zinc/23/71/15/179237115.db2.gz UIGFLMZCBRTONY-UHFFFAOYSA-N 0 2 288.166 2.030 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])Cc1csc(Br)c1 ZINC000086140546 179237116 /nfs/dbraw/zinc/23/71/16/179237116.db2.gz UIGFLMZCBRTONY-UHFFFAOYSA-N 0 2 288.166 2.030 10 30 CEEELN COc1ccccc1C(CNC(=O)OC(C)(C)C)=NO ZINC000606302925 347464598 /nfs/dbraw/zinc/46/45/98/347464598.db2.gz HTUSGKMCLUBSPQ-UHFFFAOYSA-N 0 2 280.324 2.398 10 30 CEEELN CC(C)CCS(=O)(=O)Nc1ccccc1C#N ZINC000104449110 186005770 /nfs/dbraw/zinc/00/57/70/186005770.db2.gz ZASJTGXVBVGHJH-UHFFFAOYSA-N 0 2 252.339 2.346 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@H](C)c1ccc(F)cc1F ZINC000092491679 180395738 /nfs/dbraw/zinc/39/57/38/180395738.db2.gz XOUFZTLLBGZHPZ-SECBINFHSA-N 0 2 253.248 2.046 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@H](C)c1ccc(F)cc1F ZINC000092491679 180395742 /nfs/dbraw/zinc/39/57/42/180395742.db2.gz XOUFZTLLBGZHPZ-SECBINFHSA-N 0 2 253.248 2.046 10 30 CEEELN N#CC(C(F)(F)F)S(=O)(=O)c1ccc(F)cc1F ZINC000118737570 186781446 /nfs/dbraw/zinc/78/14/46/186781446.db2.gz SXCDFFQVFPOQLC-QMMMGPOBSA-N 0 2 285.193 2.193 10 30 CEEELN N#Cc1ccc(NCc2nc(=O)c3sccc3[nH]2)cc1 ZINC000037328824 173129316 /nfs/dbraw/zinc/12/93/16/173129316.db2.gz ZNYXMQXBVWJDFG-UHFFFAOYSA-N 0 2 282.328 2.468 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(c1cccnc1)C2C#N ZINC000071679432 176243982 /nfs/dbraw/zinc/24/39/82/176243982.db2.gz BRVYKUVPYNHVMR-CYBMUJFWSA-N 0 2 283.262 2.454 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(c1cccnc1)[C@@H]2C#N ZINC000071679432 176243983 /nfs/dbraw/zinc/24/39/83/176243983.db2.gz BRVYKUVPYNHVMR-CYBMUJFWSA-N 0 2 283.262 2.454 10 30 CEEELN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cc(F)c(F)c(O)c1F ZINC000061889186 303159225 /nfs/dbraw/zinc/15/92/25/303159225.db2.gz DBDPFWMNQYRLAX-RCOVLWMOSA-N 0 2 284.237 2.232 10 30 CEEELN CSc1cc([N+](=O)[O-])cc2c1[nH]cc(C#N)c2=O ZINC000095937898 295674297 /nfs/dbraw/zinc/67/42/97/295674297.db2.gz OGWODMNBJXPPDU-UHFFFAOYSA-N 0 2 261.262 2.030 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])Cc1c(OC)ccc2ccccc21 ZINC000092491406 180395838 /nfs/dbraw/zinc/39/58/38/180395838.db2.gz OGYNFFLUOYKSGS-UHFFFAOYSA-N 0 2 283.327 2.368 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])Cc1c(OC)ccc2ccccc21 ZINC000092491406 180395840 /nfs/dbraw/zinc/39/58/40/180395840.db2.gz OGYNFFLUOYKSGS-UHFFFAOYSA-N 0 2 283.327 2.368 10 30 CEEELN CCOC(=O)c1cc(C#N)c(O)c(C(F)(F)F)c1 ZINC000575392330 366271260 /nfs/dbraw/zinc/27/12/60/366271260.db2.gz SSTMGKNQGRKGQT-UHFFFAOYSA-N 0 2 259.183 2.459 10 30 CEEELN O/N=C/c1ccc(Br)c2cncnc12 ZINC000143724856 366570023 /nfs/dbraw/zinc/57/00/23/366570023.db2.gz YKZDSVHVOYVKBV-QLKAYGNNSA-N 0 2 252.071 2.200 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1ccccn1)[C@@H]2C#N ZINC000071679464 176244193 /nfs/dbraw/zinc/24/41/93/176244193.db2.gz NRNMTZFAVHXDOC-CQSZACIVSA-N 0 2 297.289 2.450 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1ccccn1)C2C#N ZINC000071679464 176244194 /nfs/dbraw/zinc/24/41/94/176244194.db2.gz NRNMTZFAVHXDOC-CQSZACIVSA-N 0 2 297.289 2.450 10 30 CEEELN O=C(/C(=N/O)c1ccnc(F)c1)c1ccc(F)cc1 ZINC000114667450 344280898 /nfs/dbraw/zinc/28/08/98/344280898.db2.gz HFWSDQSXLCKEFF-SFQUDFHCSA-N 0 2 262.215 2.421 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])Cc1ccccc1C(F)(F)F ZINC000092484403 180394659 /nfs/dbraw/zinc/39/46/59/180394659.db2.gz NGTYBTVXAKYPSN-UHFFFAOYSA-N 0 2 271.238 2.225 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])Cc1ccccc1C(F)(F)F ZINC000092484403 180394662 /nfs/dbraw/zinc/39/46/62/180394662.db2.gz NGTYBTVXAKYPSN-UHFFFAOYSA-N 0 2 271.238 2.225 10 30 CEEELN N#CC(C(F)(F)F)S(=O)(=O)c1ccc(F)cc1F ZINC000118737572 186781555 /nfs/dbraw/zinc/78/15/55/186781555.db2.gz SXCDFFQVFPOQLC-MRVPVSSYSA-N 0 2 285.193 2.193 10 30 CEEELN N#CCc1cc(Br)cc([N+](=O)[O-])c1O ZINC000575691208 366330124 /nfs/dbraw/zinc/33/01/24/366330124.db2.gz JWDCLLWAZCYVKY-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN C[C@H](C#N)C[N@H+](C)Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000043699605 175097351 /nfs/dbraw/zinc/09/73/51/175097351.db2.gz ZSZUMEHTVYQGMO-HMDXOVGESA-N 0 2 264.350 2.437 10 30 CEEELN C[C@H](C#N)C[N@@H+](C)Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000043699605 175097353 /nfs/dbraw/zinc/09/73/53/175097353.db2.gz ZSZUMEHTVYQGMO-HMDXOVGESA-N 0 2 264.350 2.437 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(CCCCCO)[C@H]2C#N ZINC000071679453 176244335 /nfs/dbraw/zinc/24/43/35/176244335.db2.gz RCIZDQFTGBCIOO-ZDUSSCGKSA-N 0 2 292.310 2.017 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(CCCCCO)C2C#N ZINC000071679453 176244336 /nfs/dbraw/zinc/24/43/36/176244336.db2.gz RCIZDQFTGBCIOO-ZDUSSCGKSA-N 0 2 292.310 2.017 10 30 CEEELN N#CC1c2cc(F)c(F)c(F)c2C(=O)N1C[C@@H]1CCCO1 ZINC000071680093 176244750 /nfs/dbraw/zinc/24/47/50/176244750.db2.gz PESNPAIGUUUORP-XVKPBYJWSA-N 0 2 296.248 2.303 10 30 CEEELN N#CC1c2cc(F)c(F)c(F)c2C(=O)N1C[C@@H]1CCCO1 ZINC000071680092 176245005 /nfs/dbraw/zinc/24/50/05/176245005.db2.gz PESNPAIGUUUORP-OIBJUYFYSA-N 0 2 296.248 2.303 10 30 CEEELN N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1CCCO ZINC000071681420 176245666 /nfs/dbraw/zinc/24/56/66/176245666.db2.gz NJVNAQSQDBUXAJ-VIFPVBQESA-N 0 2 285.130 2.396 10 30 CEEELN N#C[C@H]1c2c(c(Cl)ccc2Cl)C(=O)N1CCCO ZINC000071681420 176245668 /nfs/dbraw/zinc/24/56/68/176245668.db2.gz NJVNAQSQDBUXAJ-VIFPVBQESA-N 0 2 285.130 2.396 10 30 CEEELN NC(O)=NS(=O)(=O)c1ccc(C2CCCCC2)cc1 ZINC000026481555 303219556 /nfs/dbraw/zinc/21/95/56/303219556.db2.gz WQVHSCBWQMXLOS-UHFFFAOYSA-N 0 2 282.365 2.296 10 30 CEEELN C/C(=N/N)c1cc(Br)cc(Cl)c1O ZINC000306265362 344712934 /nfs/dbraw/zinc/71/29/34/344712934.db2.gz BFABSGUNYWAXMU-QCDXTXTGSA-N 0 2 263.522 2.491 10 30 CEEELN N#CCc1cc(Br)c(O)cc1[N+](=O)[O-] ZINC000575690899 366329968 /nfs/dbraw/zinc/32/99/68/366329968.db2.gz FOGZGLPEFZJBBY-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN N#CCc1c(Br)ccc(O)c1[N+](=O)[O-] ZINC000575691611 366330292 /nfs/dbraw/zinc/33/02/92/366330292.db2.gz OVAUIVLEMLFVBE-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN O=C(NCc1ccccc1)/C(=N/O)c1ccccc1 ZINC000004694858 170000360 /nfs/dbraw/zinc/00/03/60/170000360.db2.gz AJNAEAAFJSVAEG-SAPNQHFASA-N 0 2 254.289 2.181 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1cccnc1)[C@H]2C#N ZINC000071679467 176244282 /nfs/dbraw/zinc/24/42/82/176244282.db2.gz OPOZHIJCNQPKGY-AWEZNQCLSA-N 0 2 297.289 2.450 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1cccnc1)C2C#N ZINC000071679467 176244283 /nfs/dbraw/zinc/24/42/83/176244283.db2.gz OPOZHIJCNQPKGY-AWEZNQCLSA-N 0 2 297.289 2.450 10 30 CEEELN COC(=O)CN1C(=O)c2cc(Cl)cc(Cl)c2C1C#N ZINC000071681708 176245505 /nfs/dbraw/zinc/24/55/05/176245505.db2.gz OOZYQIXUQRIYHB-VIFPVBQESA-N 0 2 299.113 2.187 10 30 CEEELN COC(=O)CN1C(=O)c2cc(Cl)cc(Cl)c2[C@@H]1C#N ZINC000071681708 176245507 /nfs/dbraw/zinc/24/55/07/176245507.db2.gz OOZYQIXUQRIYHB-VIFPVBQESA-N 0 2 299.113 2.187 10 30 CEEELN N#Cc1ccc(NS(=O)(=O)c2cccs2)c(N)c1 ZINC000096601489 185108011 /nfs/dbraw/zinc/10/80/11/185108011.db2.gz PCCKBYHWVDXBAL-UHFFFAOYSA-N 0 2 279.346 2.003 10 30 CEEELN CC#CCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000155908871 366824001 /nfs/dbraw/zinc/82/40/01/366824001.db2.gz PGBXJZZVNAHPJH-UHFFFAOYSA-N 0 2 258.104 2.452 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(c1cccnc1)C2C#N ZINC000071679433 176244124 /nfs/dbraw/zinc/24/41/24/176244124.db2.gz BRVYKUVPYNHVMR-ZDUSSCGKSA-N 0 2 283.262 2.454 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(c1cccnc1)[C@H]2C#N ZINC000071679433 176244126 /nfs/dbraw/zinc/24/41/26/176244126.db2.gz BRVYKUVPYNHVMR-ZDUSSCGKSA-N 0 2 283.262 2.454 10 30 CEEELN COc1cc2c(c(OC)c1)[C@H](C#N)N(c1cccnc1)C2=O ZINC000071680662 176244641 /nfs/dbraw/zinc/24/46/41/176244641.db2.gz YDMVZDFZDIZHQI-ZDUSSCGKSA-N 0 2 295.298 2.324 10 30 CEEELN COc1cc2c(c(OC)c1)C(C#N)N(c1cccnc1)C2=O ZINC000071680662 176244643 /nfs/dbraw/zinc/24/46/43/176244643.db2.gz YDMVZDFZDIZHQI-ZDUSSCGKSA-N 0 2 295.298 2.324 10 30 CEEELN C[C@@H](C#N)NC(=O)c1ccc(Cl)c(Cl)c1O ZINC000179481775 329209047 /nfs/dbraw/zinc/20/90/47/329209047.db2.gz MATXSMYOAOMHNI-YFKPBYRVSA-N 0 2 259.092 2.341 10 30 CEEELN C[C@@H](CCC(=O)[O-])[N@H+](CCC#N)Cc1cccnc1 ZINC000050956424 524442051 /nfs/dbraw/zinc/44/20/51/524442051.db2.gz MVRCIOYAFFEGHW-LBPRGKRZSA-N 0 2 261.325 2.051 10 30 CEEELN C[C@@H](CCC(=O)[O-])[N@@H+](CCC#N)Cc1cccnc1 ZINC000050956424 524442059 /nfs/dbraw/zinc/44/20/59/524442059.db2.gz MVRCIOYAFFEGHW-LBPRGKRZSA-N 0 2 261.325 2.051 10 30 CEEELN N#Cc1ccccc1S(=O)(=O)Nc1ccc(Cl)cn1 ZINC000020302115 171139426 /nfs/dbraw/zinc/13/94/26/171139426.db2.gz OIAHNHBTCWNGNH-UHFFFAOYSA-N 0 2 293.735 2.407 10 30 CEEELN C[C@@H](C#N)C[N@H+](C)Cc1ccc(/C=C/C(=O)[O-])s1 ZINC000043685752 175093570 /nfs/dbraw/zinc/09/35/70/175093570.db2.gz OAYRMIMSVHDXNP-PORFMDCZSA-N 0 2 264.350 2.437 10 30 CEEELN C[C@@H](C#N)C[N@@H+](C)Cc1ccc(/C=C/C(=O)[O-])s1 ZINC000043685752 175093571 /nfs/dbraw/zinc/09/35/71/175093571.db2.gz OAYRMIMSVHDXNP-PORFMDCZSA-N 0 2 264.350 2.437 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(CCCCCO)[C@@H]2C#N ZINC000071679452 176244084 /nfs/dbraw/zinc/24/40/84/176244084.db2.gz RCIZDQFTGBCIOO-CYBMUJFWSA-N 0 2 292.310 2.017 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(CCCCCO)C2C#N ZINC000071679452 176244086 /nfs/dbraw/zinc/24/40/86/176244086.db2.gz RCIZDQFTGBCIOO-CYBMUJFWSA-N 0 2 292.310 2.017 10 30 CEEELN C[C@H](/N=C\c1cc([N+](=O)[O-])ccc1O)C(=O)OC(C)(C)C ZINC000255043266 622847714 /nfs/dbraw/zinc/84/77/14/622847714.db2.gz KVAGRPFKNFRNNN-AVPSXBMNSA-N 0 2 294.307 2.450 10 30 CEEELN N#C[C@H](c1nccnc1Cl)S(=O)(=O)c1cccs1 ZINC000584628887 344968922 /nfs/dbraw/zinc/96/89/22/344968922.db2.gz YKXQHCRFPJIASP-SSDOTTSWSA-N 0 2 299.764 2.230 10 30 CEEELN N#CC(c1nccnc1Cl)S(=O)(=O)c1cccs1 ZINC000584628887 344968925 /nfs/dbraw/zinc/96/89/25/344968925.db2.gz YKXQHCRFPJIASP-SSDOTTSWSA-N 0 2 299.764 2.230 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])Cc1nc2ccccc2s1 ZINC000092465377 180391038 /nfs/dbraw/zinc/39/10/38/180391038.db2.gz MIIMRXLTKYYOSU-UHFFFAOYSA-N 0 2 262.334 2.369 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])Cc1nc2ccccc2s1 ZINC000092465377 180391041 /nfs/dbraw/zinc/39/10/41/180391041.db2.gz MIIMRXLTKYYOSU-UHFFFAOYSA-N 0 2 262.334 2.369 10 30 CEEELN CCOC(=O)c1cc(-c2ccco2)[nH]c(=O)c1C#N ZINC000675067994 540105199 /nfs/dbraw/zinc/10/51/99/540105199.db2.gz PTOLLHYLBBVJLN-UHFFFAOYSA-N 0 2 258.233 2.096 10 30 CEEELN CC(C)c1cccc(N/C(=N\O)c2nonc2N)c1 ZINC000045284479 175353329 /nfs/dbraw/zinc/35/33/29/175353329.db2.gz MHDAOJWVQGRNDF-UHFFFAOYSA-N 0 2 261.285 2.023 10 30 CEEELN CCOC(=O)c1ccc(O)c(C(F)(F)F)c1C#N ZINC000575392329 366271742 /nfs/dbraw/zinc/27/17/42/366271742.db2.gz SQLYNSVOBQMNGH-UHFFFAOYSA-N 0 2 259.183 2.459 10 30 CEEELN C[N@H+](CCC#N)Cc1ccc(F)cc1/C=C/C(=O)[O-] ZINC000049625811 522675036 /nfs/dbraw/zinc/67/50/36/522675036.db2.gz ABQMBVCKFDZJKS-GQCTYLIASA-N 0 2 262.284 2.269 10 30 CEEELN C[N@@H+](CCC#N)Cc1ccc(F)cc1/C=C/C(=O)[O-] ZINC000049625811 522675045 /nfs/dbraw/zinc/67/50/45/522675045.db2.gz ABQMBVCKFDZJKS-GQCTYLIASA-N 0 2 262.284 2.269 10 30 CEEELN Cc1ccc(C#N)cc1NS(=O)(=O)c1cc(N)cs1 ZINC000050429000 526006604 /nfs/dbraw/zinc/00/66/04/526006604.db2.gz RXDMDZWMVNLJMB-UHFFFAOYSA-N 0 2 293.373 2.311 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)Nc1c(C)cccc1CC ZINC000092465895 180391010 /nfs/dbraw/zinc/39/10/10/180391010.db2.gz MUYMGGWHRJZQMV-UHFFFAOYSA-N 0 2 290.363 2.069 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)Nc1c(C)cccc1CC ZINC000092465895 180391013 /nfs/dbraw/zinc/39/10/13/180391013.db2.gz MUYMGGWHRJZQMV-UHFFFAOYSA-N 0 2 290.363 2.069 10 30 CEEELN CCOC(=O)c1cc(O)c(C(F)(F)F)cc1C#N ZINC000575392403 366271770 /nfs/dbraw/zinc/27/17/70/366271770.db2.gz YVHIKRUVDDUETO-UHFFFAOYSA-N 0 2 259.183 2.459 10 30 CEEELN CC(C)Sc1nnc(N[NH+]=Cc2cccc(O)c2)[n-]1 ZINC000020906510 171278954 /nfs/dbraw/zinc/27/89/54/171278954.db2.gz UYCXQIAOPZAZNP-NTUHNPAUSA-N 0 2 277.353 2.457 10 30 CEEELN C=CCNc1ncnc(NNc2ccccc2)c1[N+](=O)[O-] ZINC000040598645 174349738 /nfs/dbraw/zinc/34/97/38/174349738.db2.gz RIMIXNNYRRERFB-UHFFFAOYSA-N 0 2 286.295 2.422 10 30 CEEELN N#Cc1cccc(NS(=O)(=O)c2c(N)cccc2F)c1 ZINC000045147412 175317202 /nfs/dbraw/zinc/31/72/02/175317202.db2.gz RSOWLWZRAAOYSB-UHFFFAOYSA-N 0 2 291.307 2.080 10 30 CEEELN N#CC1c2cc(F)c(F)c(F)c2C(=O)N1CCCCCO ZINC000071680106 176244897 /nfs/dbraw/zinc/24/48/97/176244897.db2.gz HDUDYLOEBBCPIK-SNVBAGLBSA-N 0 2 298.264 2.287 10 30 CEEELN N#C[C@@H]1c2cc(F)c(F)c(F)c2C(=O)N1CCCCCO ZINC000071680106 176244898 /nfs/dbraw/zinc/24/48/98/176244898.db2.gz HDUDYLOEBBCPIK-SNVBAGLBSA-N 0 2 298.264 2.287 10 30 CEEELN N#C[C@H]1CCC[C@H]1NC(=O)c1cc(F)c(F)c(O)c1F ZINC000061889183 303167243 /nfs/dbraw/zinc/16/72/43/303167243.db2.gz DBDPFWMNQYRLAX-HZGVNTEJSA-N 0 2 284.237 2.232 10 30 CEEELN C=CCS(=O)(=O)Nc1nc2c(s1)C[C@@H](C)CC2 ZINC000223420830 639423925 /nfs/dbraw/zinc/42/39/25/639423925.db2.gz RJIFHNKQOQNUNH-QMMMGPOBSA-N 0 2 272.395 2.196 10 30 CEEELN C=CC[N@H+](CC(=O)[O-])CC(=O)N(c1ccccc1)C(C)C ZINC000092465419 180391219 /nfs/dbraw/zinc/39/12/19/180391219.db2.gz CHQUVZBTDOKWSP-UHFFFAOYSA-N 0 2 290.363 2.001 10 30 CEEELN C=CC[N@@H+](CC(=O)[O-])CC(=O)N(c1ccccc1)C(C)C ZINC000092465419 180391222 /nfs/dbraw/zinc/39/12/22/180391222.db2.gz CHQUVZBTDOKWSP-UHFFFAOYSA-N 0 2 290.363 2.001 10 30 CEEELN N#CCc1cc(O)cc(Br)c1[N+](=O)[O-] ZINC000575691529 366330628 /nfs/dbraw/zinc/33/06/28/366330628.db2.gz NQEQOAMXYDJZEG-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN N#CCc1c(O)ccc([N+](=O)[O-])c1Br ZINC000575691958 366330732 /nfs/dbraw/zinc/33/07/32/366330732.db2.gz REJKGYVHTGASKD-UHFFFAOYSA-N 0 2 257.043 2.129 10 30 CEEELN CCCn1cc(/C=C\C(=O)c2c(O)cc(C)oc2=O)cn1 ZINC000096854259 394698520 /nfs/dbraw/zinc/69/85/20/394698520.db2.gz YCGJEJAZHJCSMD-PLNGDYQASA-N 0 2 288.303 2.156 10 30 CEEELN COCC[N@H+](CCC#N)Cc1sccc1/C=C/C(=O)[O-] ZINC000071228884 176091274 /nfs/dbraw/zinc/09/12/74/176091274.db2.gz OBKXJMOYGUIWSP-ONEGZZNKSA-N 0 2 294.376 2.208 10 30 CEEELN COCC[N@@H+](CCC#N)Cc1sccc1/C=C/C(=O)[O-] ZINC000071228884 176091275 /nfs/dbraw/zinc/09/12/75/176091275.db2.gz OBKXJMOYGUIWSP-ONEGZZNKSA-N 0 2 294.376 2.208 10 30 CEEELN COCCN1C(=O)c2c(c(Cl)ccc2OC)C1C#N ZINC000071680848 176245014 /nfs/dbraw/zinc/24/50/14/176245014.db2.gz OAEHKLRNWRTKNP-SECBINFHSA-N 0 2 280.711 2.015 10 30 CEEELN COCCN1C(=O)c2c(c(Cl)ccc2OC)[C@H]1C#N ZINC000071680848 176245015 /nfs/dbraw/zinc/24/50/15/176245015.db2.gz OAEHKLRNWRTKNP-SECBINFHSA-N 0 2 280.711 2.015 10 30 CEEELN C[C@H](O)CN1C(=O)c2c(c(Cl)ccc2Cl)C1C#N ZINC000071681417 176245649 /nfs/dbraw/zinc/24/56/49/176245649.db2.gz HPIWCVKPWMZNGX-RCOVLWMOSA-N 0 2 285.130 2.395 10 30 CEEELN C[C@H](O)CN1C(=O)c2c(c(Cl)ccc2Cl)[C@@H]1C#N ZINC000071681417 176245650 /nfs/dbraw/zinc/24/56/50/176245650.db2.gz HPIWCVKPWMZNGX-RCOVLWMOSA-N 0 2 285.130 2.395 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@@H](C)c1ccc(Cl)s1 ZINC000086156481 179241427 /nfs/dbraw/zinc/24/14/27/179241427.db2.gz RABIDVHBZLJHPZ-QMMMGPOBSA-N 0 2 257.742 2.482 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@@H](C)c1ccc(Cl)s1 ZINC000086156481 179241430 /nfs/dbraw/zinc/24/14/30/179241430.db2.gz RABIDVHBZLJHPZ-QMMMGPOBSA-N 0 2 257.742 2.482 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@H](C)c1ccc(Cl)s1 ZINC000086156482 179241617 /nfs/dbraw/zinc/24/16/17/179241617.db2.gz RABIDVHBZLJHPZ-MRVPVSSYSA-N 0 2 257.742 2.482 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@H](C)c1ccc(Cl)s1 ZINC000086156482 179241619 /nfs/dbraw/zinc/24/16/19/179241619.db2.gz RABIDVHBZLJHPZ-MRVPVSSYSA-N 0 2 257.742 2.482 10 30 CEEELN C[C@H](c1cccc(C#N)c1)[NH+]1CCC(OCC(=O)[O-])CC1 ZINC000086773266 179326388 /nfs/dbraw/zinc/32/63/88/179326388.db2.gz UZEKPTQPOMGAMB-GFCCVEGCSA-N 0 2 288.347 2.185 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])[C@H](C)c1ccc(F)c(F)c1 ZINC000092492116 180395662 /nfs/dbraw/zinc/39/56/62/180395662.db2.gz FSUUKCMMVBXVHM-SECBINFHSA-N 0 2 253.248 2.046 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])[C@H](C)c1ccc(F)c(F)c1 ZINC000092492116 180395663 /nfs/dbraw/zinc/39/56/63/180395663.db2.gz FSUUKCMMVBXVHM-SECBINFHSA-N 0 2 253.248 2.046 10 30 CEEELN CC(C)(C)S(=O)(=O)Nc1cccc(F)c1C#N ZINC000111072376 186351229 /nfs/dbraw/zinc/35/12/29/186351229.db2.gz WMCLDHMBUMGNMJ-UHFFFAOYSA-N 0 2 256.302 2.238 10 30 CEEELN [O-]C(=[NH+]c1nnc[nH]1)N1CCCCc2ccccc21 ZINC000039073361 174162614 /nfs/dbraw/zinc/16/26/14/174162614.db2.gz SZRCTXUVXDVBNM-UHFFFAOYSA-N 0 2 257.297 2.193 10 30 CEEELN O=C(Nc1nc[nH]n1)N1CCCCc2ccccc21 ZINC000039073361 174162616 /nfs/dbraw/zinc/16/26/16/174162616.db2.gz SZRCTXUVXDVBNM-UHFFFAOYSA-N 0 2 257.297 2.193 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1ccccn1)[C@H]2C#N ZINC000071679465 176244119 /nfs/dbraw/zinc/24/41/19/176244119.db2.gz NRNMTZFAVHXDOC-AWEZNQCLSA-N 0 2 297.289 2.450 10 30 CEEELN COc1cc2c(c(F)c1)C(=O)N(Cc1ccccn1)C2C#N ZINC000071679465 176244120 /nfs/dbraw/zinc/24/41/20/176244120.db2.gz NRNMTZFAVHXDOC-AWEZNQCLSA-N 0 2 297.289 2.450 10 30 CEEELN N#CC1c2c(c(Cl)ccc2Cl)C(=O)N1CCO ZINC000071681392 176245557 /nfs/dbraw/zinc/24/55/57/176245557.db2.gz DEJOCYWHYDGWOZ-QMMMGPOBSA-N 0 2 271.103 2.006 10 30 CEEELN N#C[C@H]1c2c(c(Cl)ccc2Cl)C(=O)N1CCO ZINC000071681392 176245558 /nfs/dbraw/zinc/24/55/58/176245558.db2.gz DEJOCYWHYDGWOZ-QMMMGPOBSA-N 0 2 271.103 2.006 10 30 CEEELN CC(C)(C)OC(=O)N1CC(C#N)C(=O)[C@H]1C1CCC1 ZINC000095756438 185026441 /nfs/dbraw/zinc/02/64/41/185026441.db2.gz BBBBFYCWDFQCRF-GHMZBOCLSA-N 0 2 264.325 2.115 10 30 CEEELN CC(C)(C)OC(=O)N1C[C@@H](C#N)C(=O)[C@H]1C1CCC1 ZINC000095756438 185026443 /nfs/dbraw/zinc/02/64/43/185026443.db2.gz BBBBFYCWDFQCRF-GHMZBOCLSA-N 0 2 264.325 2.115 10 30 CEEELN N#Cc1ccc(F)cc1C[N@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000091130663 180100859 /nfs/dbraw/zinc/10/08/59/180100859.db2.gz JTDSWZXNRIELBL-ZDUSSCGKSA-N 0 2 294.351 2.089 10 30 CEEELN N#Cc1ccc(F)cc1C[N@@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000091130663 180100861 /nfs/dbraw/zinc/10/08/61/180100861.db2.gz JTDSWZXNRIELBL-ZDUSSCGKSA-N 0 2 294.351 2.089 10 30 CEEELN C#CC[N@H+](CC(=O)[O-])Cc1cc(-c2ccc(C)cc2)no1 ZINC000092482070 180394891 /nfs/dbraw/zinc/39/48/91/180394891.db2.gz WSHVYPXNBGQZQU-UHFFFAOYSA-N 0 2 284.315 2.170 10 30 CEEELN C#CC[N@@H+](CC(=O)[O-])Cc1cc(-c2ccc(C)cc2)no1 ZINC000092482070 180394892 /nfs/dbraw/zinc/39/48/92/180394892.db2.gz WSHVYPXNBGQZQU-UHFFFAOYSA-N 0 2 284.315 2.170 10 30 CEEELN CCOC(=O)c1cc(C(F)(F)F)c(O)cc1C#N ZINC000575392405 366271690 /nfs/dbraw/zinc/27/16/90/366271690.db2.gz ZAQKZIAUXRIXEY-UHFFFAOYSA-N 0 2 259.183 2.459 10 30 CEEELN COc1cc2c(cc1OC)C(C)(C)C=C(C(=O)O)C2=O ZINC000026837130 361645898 /nfs/dbraw/zinc/64/58/98/361645898.db2.gz UWBTYKOSJYOAPA-UHFFFAOYSA-N 0 2 276.288 2.189 10 30 CEEELN CC(C)(CO)CN1C(=O)c2c(cc(F)cc2F)C1C#N ZINC000071679043 176243691 /nfs/dbraw/zinc/24/36/91/176243691.db2.gz SXHBDJSVADGJLE-NSHDSACASA-N 0 2 280.274 2.004 10 30 CEEELN CC(C)(CO)CN1C(=O)c2c(cc(F)cc2F)[C@@H]1C#N ZINC000071679043 176243693 /nfs/dbraw/zinc/24/36/93/176243693.db2.gz SXHBDJSVADGJLE-NSHDSACASA-N 0 2 280.274 2.004 10 30 CEEELN C#CCN(CC(=O)[O-])c1[nH+]c2ccccc2cc1C ZINC000092481272 180394974 /nfs/dbraw/zinc/39/49/74/180394974.db2.gz IDWJPYKYZYWAOX-UHFFFAOYSA-N 0 2 254.289 2.067 10 30 CEEELN NC(=O)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000002821244 361254357 /nfs/dbraw/zinc/25/43/57/361254357.db2.gz BBLUIWZMDCICGR-PXNMLYILSA-N 0 2 285.259 2.150 10 30 CEEELN N#Cc1ccc(NS(=O)(=O)c2c(N)cccc2F)cc1 ZINC000045147430 175317121 /nfs/dbraw/zinc/31/71/21/175317121.db2.gz GXNSDDHLZFVUEI-UHFFFAOYSA-N 0 2 291.307 2.080 10 30 CEEELN COCC[N@H+](CCC#N)Cc1ccccc1/C=C/C(=O)[O-] ZINC000071228868 176091295 /nfs/dbraw/zinc/09/12/95/176091295.db2.gz WVGDCVHMRZPFAK-BQYQJAHWSA-N 0 2 288.347 2.146 10 30 CEEELN COCC[N@@H+](CCC#N)Cc1ccccc1/C=C/C(=O)[O-] ZINC000071228868 176091297 /nfs/dbraw/zinc/09/12/97/176091297.db2.gz WVGDCVHMRZPFAK-BQYQJAHWSA-N 0 2 288.347 2.146 10 30 CEEELN COC(=O)CN1C(=O)c2c(ccc(Cl)c2Cl)[C@@H]1C#N ZINC000071681855 176245692 /nfs/dbraw/zinc/24/56/92/176245692.db2.gz MRGNLJXKACVYQU-QMMMGPOBSA-N 0 2 299.113 2.187 10 30 CEEELN N#C[C@@H]1CCC[C@H]1NC(=O)c1cc(F)c(F)c(O)c1F ZINC000061889185 303160155 /nfs/dbraw/zinc/16/01/55/303160155.db2.gz DBDPFWMNQYRLAX-IMTBSYHQSA-N 0 2 284.237 2.232 10 30 CEEELN N#C[C@@H](C(=O)[C@@H]1COCCO1)c1ccc(F)cc1Cl ZINC000062610746 526493743 /nfs/dbraw/zinc/49/37/43/526493743.db2.gz PGAUEKYFMWCANI-PWSUYJOCSA-N 0 2 283.686 2.071 10 30 CEEELN N#CC(C(=O)[C@@H]1COCCO1)c1ccc(F)cc1Cl ZINC000062610746 526493747 /nfs/dbraw/zinc/49/37/47/526493747.db2.gz PGAUEKYFMWCANI-PWSUYJOCSA-N 0 2 283.686 2.071 10 30 CEEELN