smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@H](C(=O)[O-])[N@H+]1C[C@H](C)O[C@@H](CC)C1 ZINC000689095942 976219770 /nfs/dbraw/zinc/21/97/70/976219770.db2.gz HFVJUACYBWLYGN-LPEHRKFASA-N 0 2 213.277 1.125 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+]1C[C@H](C)O[C@@H](CC)C1 ZINC000689095942 976219781 /nfs/dbraw/zinc/21/97/81/976219781.db2.gz HFVJUACYBWLYGN-LPEHRKFASA-N 0 2 213.277 1.125 10 30 BDEELN C=C[C@H]([NH2+]Cc1ccc(Cl)o1)C(=O)[O-] ZINC000698120956 976878828 /nfs/dbraw/zinc/87/88/28/976878828.db2.gz UZWSKYOOFLGCNA-ZETCQYMHSA-N 0 2 215.636 1.662 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@H](C(C)(C)C)C1 ZINC000708902988 977446963 /nfs/dbraw/zinc/44/69/63/977446963.db2.gz WYADPVWMABSCDU-UWVGGRQHSA-N 0 2 227.304 1.373 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@H](C(C)(C)C)C1 ZINC000708902988 977446967 /nfs/dbraw/zinc/44/69/67/977446967.db2.gz WYADPVWMABSCDU-UWVGGRQHSA-N 0 2 227.304 1.373 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CCC[C@H](C(=O)[O-])[C@@H]1C ZINC000306682426 398172200 /nfs/dbraw/zinc/17/22/00/398172200.db2.gz REZYMGDHENNVPW-AEJSXWLSSA-N 0 2 210.277 1.474 10 30 BDEELN CC[C@H](C#N)[N@H+]1CCC[C@H](C(=O)[O-])[C@@H]1C ZINC000306682426 398172203 /nfs/dbraw/zinc/17/22/03/398172203.db2.gz REZYMGDHENNVPW-AEJSXWLSSA-N 0 2 210.277 1.474 10 30 BDEELN CSc1nc2n[nH]c(C#N)c2c(Cl)n1 ZINC000238387716 345035470 /nfs/dbraw/zinc/03/54/70/345035470.db2.gz KMSODWALTQLQCB-UHFFFAOYSA-N 0 2 225.664 1.600 10 30 BDEELN COC(=O)c1cc(O)c(Cl)c(C#N)c1 ZINC000307343930 345467342 /nfs/dbraw/zinc/46/73/42/345467342.db2.gz XZEVHUVTZDLEMZ-UHFFFAOYSA-N 0 2 211.604 1.704 10 30 BDEELN N#Cc1ccccc1Cn1c[nH+]c(C(=O)[O-])c1 ZINC000236478689 346242693 /nfs/dbraw/zinc/24/26/93/346242693.db2.gz RPPCCYMTAGEBOR-UHFFFAOYSA-N 0 2 227.223 1.501 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CCC[C@@H](C(=O)[O-])[C@@H]1C ZINC000306682428 350838778 /nfs/dbraw/zinc/83/87/78/350838778.db2.gz REZYMGDHENNVPW-IVZWLZJFSA-N 0 2 210.277 1.474 10 30 BDEELN CC[C@H](C#N)[N@H+]1CCC[C@@H](C(=O)[O-])[C@@H]1C ZINC000306682428 350838782 /nfs/dbraw/zinc/83/87/82/350838782.db2.gz REZYMGDHENNVPW-IVZWLZJFSA-N 0 2 210.277 1.474 10 30 BDEELN C=CCONC(=O)c1cc(C)c(C)[nH]c1=O ZINC000584632717 358315620 /nfs/dbraw/zinc/31/56/20/358315620.db2.gz JUOAPGNACQCAQI-UHFFFAOYSA-N 0 2 222.244 1.251 10 30 BDEELN CCOC(=O)Cc1c(O)ccc(C=O)c1C#N ZINC000575390728 386960394 /nfs/dbraw/zinc/96/03/94/386960394.db2.gz VVRZZYGXKUEGII-UHFFFAOYSA-N 0 2 233.223 1.182 10 30 BDEELN CCOC(=O)c1cc(C#N)c(O)cc1[N+](=O)[O-] ZINC000575391725 386964107 /nfs/dbraw/zinc/96/41/07/386964107.db2.gz MHXRTOZIFPEKGG-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN CCOC(=O)c1ccc(C#N)c([N+](=O)[O-])c1O ZINC000575391849 386964887 /nfs/dbraw/zinc/96/48/87/386964887.db2.gz RMGJAFAYQQPCOC-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN N#Cc1c[nH][nH]c1=NC(=O)OCc1ccccc1 ZINC000575560916 387699545 /nfs/dbraw/zinc/69/95/45/387699545.db2.gz INKWFVVJPPZZLL-UHFFFAOYSA-N 0 2 242.238 1.452 10 30 BDEELN C#CC[NH2+][C@@H](C(=O)[O-])c1cc(F)ccc1F ZINC000051963393 166190374 /nfs/dbraw/zinc/19/03/74/166190374.db2.gz HYEHLVSGAFSKLD-SNVBAGLBSA-N 0 2 225.194 1.313 10 30 BDEELN C#C[C@@H](CC)Nc1nc(C)[nH+]cc1C(=O)[O-] ZINC000300910761 592524589 /nfs/dbraw/zinc/52/45/89/592524589.db2.gz OTMGLFZDCFALKT-QMMMGPOBSA-N 0 2 219.244 1.307 10 30 BDEELN C#C[C@H](CC)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000229996113 633006111 /nfs/dbraw/zinc/00/61/11/633006111.db2.gz BBKACMUGUVDJPK-MRVPVSSYSA-N 0 2 204.229 1.604 10 30 BDEELN C#CC[C@@H](C)Nc1nc(C)[nH+]cc1C(=O)[O-] ZINC000300951855 645898977 /nfs/dbraw/zinc/89/89/77/645898977.db2.gz UHQGNKAMSUAQMZ-SSDOTTSWSA-N 0 2 219.244 1.307 10 30 BDEELN C#CC1CCN(c2[nH+]cccc2C(=O)[O-])CC1 ZINC000692402533 954697546 /nfs/dbraw/zinc/69/75/46/954697546.db2.gz VLZPTRCBPYRCNM-UHFFFAOYSA-N 0 2 230.267 1.629 10 30 BDEELN C#C[C@](C)(CC)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957782 538904786 /nfs/dbraw/zinc/90/47/86/538904786.db2.gz FWZGMLLAXROXDQ-MRVPVSSYSA-N 0 2 205.204 1.098 10 30 BDEELN N#C[C@H]1CN(Cc2ccccc2)CC1=O ZINC000095077840 181069875 /nfs/dbraw/zinc/06/98/75/181069875.db2.gz IGIBSIVRWMUNRF-NSHDSACASA-N 0 2 200.241 1.211 10 30 BDEELN N#CC1CN(Cc2ccccc2)CC1=O ZINC000095077840 181069878 /nfs/dbraw/zinc/06/98/78/181069878.db2.gz IGIBSIVRWMUNRF-NSHDSACASA-N 0 2 200.241 1.211 10 30 BDEELN N#Cc1ccc(-c2c[nH+]c(N)c(C(=O)[O-])c2)cc1 ZINC000065347172 181095722 /nfs/dbraw/zinc/09/57/22/181095722.db2.gz FXTWASZOJQHWSZ-UHFFFAOYSA-N 0 2 239.234 1.901 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CC[C@H](C(=O)[O-])C[C@H]1C ZINC000300056646 357180885 /nfs/dbraw/zinc/18/08/85/357180885.db2.gz RWFFQGORVYDASO-KXUCPTDWSA-N 0 2 210.277 1.474 10 30 BDEELN CC[C@H](C#N)[N@H+]1CC[C@H](C(=O)[O-])C[C@H]1C ZINC000300056646 357180887 /nfs/dbraw/zinc/18/08/87/357180887.db2.gz RWFFQGORVYDASO-KXUCPTDWSA-N 0 2 210.277 1.474 10 30 BDEELN N#Cc1ccc(=O)[nH]c1OC(F)(F)F ZINC000238712039 361370624 /nfs/dbraw/zinc/37/06/24/361370624.db2.gz DPDSJVDSPSNOKV-UHFFFAOYSA-N 0 2 204.107 1.557 10 30 BDEELN C[C@H](C#N)S(=O)(=O)Nc1cc(Cl)ccn1 ZINC000162258965 371640553 /nfs/dbraw/zinc/64/05/53/371640553.db2.gz OPMOYAQNHCCHAW-ZCFIWIBFSA-N 0 2 245.691 1.389 10 30 BDEELN CC1C=NN(c2cc(C#N)ccn2)C1=O ZINC000146819708 383890228 /nfs/dbraw/zinc/89/02/28/383890228.db2.gz SXNBUXMXORODHY-UHFFFAOYSA-N 0 2 200.201 1.153 10 30 BDEELN Cc1c[nH]n(-c2cc(C#N)ccn2)c1=O ZINC000146819708 383890236 /nfs/dbraw/zinc/89/02/36/383890236.db2.gz SXNBUXMXORODHY-UHFFFAOYSA-N 0 2 200.201 1.153 10 30 BDEELN CCOC(=O)Cc1cc(O)c(C=O)cc1C#N ZINC000575390631 386959742 /nfs/dbraw/zinc/95/97/42/386959742.db2.gz IIKFNDFBTSUMMM-UHFFFAOYSA-N 0 2 233.223 1.182 10 30 BDEELN Cc1c(C#N)c(=O)[nH]c(=O)n1Cc1ccccc1 ZINC000575463339 387043055 /nfs/dbraw/zinc/04/30/55/387043055.db2.gz JKTXJMVALCABIC-UHFFFAOYSA-N 0 2 241.250 1.177 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@H+](C)Cc1ccoc1C ZINC000301047342 487572225 /nfs/dbraw/zinc/57/22/25/487572225.db2.gz PJWJTGDNFNJDDN-JTQLQIEISA-N 0 2 209.245 1.659 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@@H+](C)Cc1ccoc1C ZINC000301047342 487572231 /nfs/dbraw/zinc/57/22/31/487572231.db2.gz PJWJTGDNFNJDDN-JTQLQIEISA-N 0 2 209.245 1.659 10 30 BDEELN CCOC(=O)c1cc(CC)c2[nH]n(C)cc-2c1=O ZINC000211830071 170191953 /nfs/dbraw/zinc/19/19/53/170191953.db2.gz PESZMFZOHYVZIG-MRVPVSSYSA-N 0 2 248.282 1.600 10 30 BDEELN CC(C)c1ccc(S(=O)(=O)N=C(N)O)cc1 ZINC000026481457 519838341 /nfs/dbraw/zinc/83/83/41/519838341.db2.gz XAEPQTLDVJBUOO-UHFFFAOYSA-N 0 2 242.300 1.371 10 30 BDEELN C#C[C@@H](Nc1[nH+]cccc1C(=O)[O-])C(C)C ZINC000300885671 592523378 /nfs/dbraw/zinc/52/33/78/592523378.db2.gz SQYDDDSMOCVCAG-SNVBAGLBSA-N 0 2 218.256 1.850 10 30 BDEELN C#C[C@@H](CCC)Nc1[nH+]cccc1C(=O)[O-] ZINC000229996767 641003691 /nfs/dbraw/zinc/00/36/91/641003691.db2.gz LTAWFEZRKZETRQ-VIFPVBQESA-N 0 2 218.256 1.994 10 30 BDEELN CC1(C)CCC[N@H+](CCCC(=O)[O-])[C@@H]1C#N ZINC000381443503 971759268 /nfs/dbraw/zinc/75/92/68/971759268.db2.gz FIWYEXBSKYMMCO-SNVBAGLBSA-N 0 2 224.304 1.865 10 30 BDEELN CC1(C)CCC[N@@H+](CCCC(=O)[O-])[C@@H]1C#N ZINC000381443503 971759273 /nfs/dbraw/zinc/75/92/73/971759273.db2.gz FIWYEXBSKYMMCO-SNVBAGLBSA-N 0 2 224.304 1.865 10 30 BDEELN C#CCN(CC(=O)[O-])Cc1cc(C)cc(C)[nH+]1 ZINC000723867646 969123937 /nfs/dbraw/zinc/12/39/37/969123937.db2.gz MMFYXFYBVGNUNI-UHFFFAOYSA-N 0 2 232.283 1.218 10 30 BDEELN C#CC[C@@H](COC)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000716890009 977863359 /nfs/dbraw/zinc/86/33/59/977863359.db2.gz UFLSVJYIIHEOKZ-JTQLQIEISA-N 0 2 234.255 1.230 10 30 BDEELN C#CCN(C)C(=O)c1cccc(S)c1 ZINC000234245819 343748112 /nfs/dbraw/zinc/74/81/12/343748112.db2.gz NYWNLKZKKCYYEG-UHFFFAOYSA-N 0 2 205.282 1.681 10 30 BDEELN C#CCONc1cc(Cl)nc(SC)n1 ZINC000307637383 343951986 /nfs/dbraw/zinc/95/19/86/343951986.db2.gz YMHBJAMNEFAMPH-UHFFFAOYSA-N 0 2 229.692 1.829 10 30 BDEELN COC(=O)c1c(C#N)ccc(O)c1Cl ZINC000307628358 352708373 /nfs/dbraw/zinc/70/83/73/352708373.db2.gz SYAIQUXWTISRFC-UHFFFAOYSA-N 0 2 211.604 1.704 10 30 BDEELN N#C[C@H]1C(=O)NC(=S)N[C@@H]1c1ccc(F)cc1 ZINC000059370786 181067453 /nfs/dbraw/zinc/06/74/53/181067453.db2.gz WTBKTUSQPCPRSQ-RKDXNWHRSA-N 0 2 249.270 1.011 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CC[C@H](C(=O)[O-])C[C@@H]1C ZINC000300056648 357180614 /nfs/dbraw/zinc/18/06/14/357180614.db2.gz RWFFQGORVYDASO-LPEHRKFASA-N 0 2 210.277 1.474 10 30 BDEELN CC[C@H](C#N)[N@H+]1CC[C@H](C(=O)[O-])C[C@@H]1C ZINC000300056648 357180618 /nfs/dbraw/zinc/18/06/18/357180618.db2.gz RWFFQGORVYDASO-LPEHRKFASA-N 0 2 210.277 1.474 10 30 BDEELN C/C=C/[C@H](CC#N)NC(=O)C(F)(F)F ZINC000584610265 358273155 /nfs/dbraw/zinc/27/31/55/358273155.db2.gz VWSVUTOIFUKOTA-YRFDSLTASA-N 0 2 206.167 1.523 10 30 BDEELN C#C[C@@H](C)Oc1cc(C)[nH+]c(C(=O)[O-])c1 ZINC000306232766 359388777 /nfs/dbraw/zinc/38/87/77/359388777.db2.gz CHFJHHFOLDHSMD-MRVPVSSYSA-N 0 2 205.213 1.489 10 30 BDEELN C=C[C@@H](C)Nc1nc(C)[nH+]cc1C(=O)[O-] ZINC000300816926 360517106 /nfs/dbraw/zinc/51/71/06/360517106.db2.gz CSELYKPHOHUPEO-ZCFIWIBFSA-N 0 2 207.233 1.470 10 30 BDEELN N#Cc1cc(OC(F)(F)F)cc(=O)[nH]1 ZINC000238707334 361364058 /nfs/dbraw/zinc/36/40/58/361364058.db2.gz GPCOBVLWKQEMOU-UHFFFAOYSA-N 0 2 204.107 1.557 10 30 BDEELN Nc1scc(O)c1-c1nc2ccccc2[nH]1 ZINC000026507676 181338294 /nfs/dbraw/zinc/33/82/94/181338294.db2.gz CJFYVMJRHARQKS-UHFFFAOYSA-N 0 2 231.280 1.506 10 30 BDEELN COC(=O)c1sc(/C=N/O)nc1C ZINC000095092933 384362386 /nfs/dbraw/zinc/36/23/86/384362386.db2.gz LYERCQRBONVSDC-FPYGCLRLSA-N 0 2 200.219 1.046 10 30 BDEELN CCOC(=O)Cc1cc(C=O)c(C#N)cc1O ZINC000575390629 386960449 /nfs/dbraw/zinc/96/04/49/386960449.db2.gz IATPISWBDZCQKB-UHFFFAOYSA-N 0 2 233.223 1.182 10 30 BDEELN COc1cccc(C(=O)CC(C#N)C#N)c1 ZINC000049815582 175242299 /nfs/dbraw/zinc/24/22/99/175242299.db2.gz DTDVMQRYGJEBTH-UHFFFAOYSA-N 0 2 214.224 1.931 10 30 BDEELN O=C1C(=O)C(C[NH+]2CCC2)=C([O-])c2ccccc21 ZINC000031739190 527129070 /nfs/dbraw/zinc/12/90/70/527129070.db2.gz RWCNXUPLFTXADU-UHFFFAOYSA-N 0 2 243.262 1.583 10 30 BDEELN O=C1c2ccccc2C(=O)C(C[NH+]2CCC2)=C1[O-] ZINC000031739190 527129073 /nfs/dbraw/zinc/12/90/73/527129073.db2.gz RWCNXUPLFTXADU-UHFFFAOYSA-N 0 2 243.262 1.583 10 30 BDEELN C#C[C@@H](Nc1cccc(C(=O)[O-])[nH+]1)C(C)C ZINC000301017239 592526956 /nfs/dbraw/zinc/52/69/56/592526956.db2.gz ZYEFWMXWJZLMNH-SECBINFHSA-N 0 2 218.256 1.850 10 30 BDEELN C=C1CCC[N@@H+](CC(F)(F)C(=O)[O-])C1 ZINC000685957104 538903597 /nfs/dbraw/zinc/90/35/97/538903597.db2.gz MLJYCUAKBFTYSG-UHFFFAOYSA-N 0 2 205.204 1.358 10 30 BDEELN C=C1CCC[N@H+](CC(F)(F)C(=O)[O-])C1 ZINC000685957104 538903598 /nfs/dbraw/zinc/90/35/98/538903598.db2.gz MLJYCUAKBFTYSG-UHFFFAOYSA-N 0 2 205.204 1.358 10 30 BDEELN C=CCS(=O)(=O)Nc1nccc(Cl)n1 ZINC000236043355 346186544 /nfs/dbraw/zinc/18/65/44/346186544.db2.gz IDDHEZQEUXGPQV-UHFFFAOYSA-N 0 2 233.680 1.058 10 30 BDEELN CCC1(C(=O)[O-])CC[NH+]([C@@H](C)C#N)CC1 ZINC000062846283 347182034 /nfs/dbraw/zinc/18/20/34/347182034.db2.gz BVYACIKWKNTNSJ-VIFPVBQESA-N 0 2 210.277 1.475 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CCC[C@H](C(=O)[O-])[C@H]1C ZINC000306682427 350838889 /nfs/dbraw/zinc/83/88/89/350838889.db2.gz REZYMGDHENNVPW-BBBLOLIVSA-N 0 2 210.277 1.474 10 30 BDEELN CC[C@H](C#N)[N@H+]1CCC[C@H](C(=O)[O-])[C@H]1C ZINC000306682427 350838891 /nfs/dbraw/zinc/83/88/91/350838891.db2.gz REZYMGDHENNVPW-BBBLOLIVSA-N 0 2 210.277 1.474 10 30 BDEELN N#Cc1ccc([C@H]2CS[C@@H](C(=O)[O-])[NH2+]2)cc1 ZINC000034926007 181130161 /nfs/dbraw/zinc/13/01/61/181130161.db2.gz LAKLNLLJRBWSDU-ZJUUUORDSA-N 0 2 234.280 1.346 10 30 BDEELN N#Cc1ccccc1S(=O)(=O)Nc1cn[nH]c1 ZINC000035732212 181149895 /nfs/dbraw/zinc/14/98/95/181149895.db2.gz KPZJLHGBXDDRGK-UHFFFAOYSA-N 0 2 248.267 1.082 10 30 BDEELN N#Cc1cnn2c1[nH]c(=O)c(C1CCCC1)c2O ZINC000071474368 181165623 /nfs/dbraw/zinc/16/56/23/181165623.db2.gz RONYDNCGUKCGAJ-UHFFFAOYSA-N 0 2 244.254 1.670 10 30 BDEELN N/C(CC(=O)Nc1ccccc1S)=N\O ZINC000095575165 181183140 /nfs/dbraw/zinc/18/31/40/181183140.db2.gz LTZABHVCMXHGLN-UHFFFAOYSA-N 0 2 225.273 1.050 10 30 BDEELN CCCCCC(=O)[C@H](C#N)S(C)(=O)=O ZINC000088300614 538572560 /nfs/dbraw/zinc/57/25/60/538572560.db2.gz AIAYVDZKVLUWPB-VIFPVBQESA-N 0 2 217.290 1.073 10 30 BDEELN CS(=O)(=O)c1cccc2c1[nH]cc(C#N)c2=O ZINC000039140287 384492561 /nfs/dbraw/zinc/49/25/61/384492561.db2.gz DUQVSPFFDLGQNT-UHFFFAOYSA-N 0 2 248.263 1.216 10 30 BDEELN CCOC(=O)c1c(C#N)ccc([N+](=O)[O-])c1O ZINC000575391718 386963216 /nfs/dbraw/zinc/96/32/16/386963216.db2.gz LRNQZNIQWZDMID-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN CCOC(=O)c1cc(O)c(C#N)c([N+](=O)[O-])c1 ZINC000575391838 386964330 /nfs/dbraw/zinc/96/43/30/386964330.db2.gz RFZCWWYPWYFOEJ-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN C#CCON=c1nc(F)[nH]cc1Br ZINC000575600108 387357276 /nfs/dbraw/zinc/35/72/76/387357276.db2.gz MSULRCHRNXMIBK-UHFFFAOYSA-N 0 2 246.039 1.355 10 30 BDEELN C=C(Cl)C[NH2+][C@@H]1CCC[C@H]1[C@H]1COCC[NH2+]1 ZINC000262030484 135274035 /nfs/dbraw/zinc/27/40/35/135274035.db2.gz XMNUQJDEZFDTGA-IJLUTSLNSA-N 0 2 244.766 1.486 10 30 BDEELN C#CC[NH2+][C@](C)(C(=O)[O-])c1ccccc1OC ZINC000041730864 166192931 /nfs/dbraw/zinc/19/29/31/166192931.db2.gz XDTZZUCLUMKYIG-ZDUSSCGKSA-N 0 2 233.267 1.218 10 30 BDEELN COc1ccc(OC)c2c1[nH]cc(C#N)c2=O ZINC000100463902 175169760 /nfs/dbraw/zinc/16/97/60/175169760.db2.gz ORBNORBNTUFCFT-UHFFFAOYSA-N 0 2 230.223 1.417 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CC[C@@H](C(=O)[O-])C[C@@H]1C ZINC000233977145 342916931 /nfs/dbraw/zinc/91/69/31/342916931.db2.gz RWFFQGORVYDASO-IVZWLZJFSA-N 0 2 210.277 1.474 10 30 BDEELN CC[C@H](C#N)[N@H+]1CC[C@@H](C(=O)[O-])C[C@@H]1C ZINC000233977145 342916933 /nfs/dbraw/zinc/91/69/33/342916933.db2.gz RWFFQGORVYDASO-IVZWLZJFSA-N 0 2 210.277 1.474 10 30 BDEELN N#Cc1cccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1 ZINC000019489188 187313327 /nfs/dbraw/zinc/31/33/27/187313327.db2.gz LMLNVWGOGKHRHL-NXEZZACHSA-N 0 2 234.280 1.346 10 30 BDEELN COC(=O)c1cc(C#N)c(O)cc1Cl ZINC000307039383 351437114 /nfs/dbraw/zinc/43/71/14/351437114.db2.gz HCVXFYIMNHBESU-UHFFFAOYSA-N 0 2 211.604 1.704 10 30 BDEELN C=C(Cl)COc1ccc[nH+]c1C(=O)[O-] ZINC000042394058 188042888 /nfs/dbraw/zinc/04/28/88/188042888.db2.gz XZZCPCGKGWDPPS-UHFFFAOYSA-N 0 2 213.620 1.911 10 30 BDEELN N#C[C@H]1C(=O)NC(=S)N[C@H]1c1ccc(F)cc1 ZINC000059370787 181067424 /nfs/dbraw/zinc/06/74/24/181067424.db2.gz WTBKTUSQPCPRSQ-BDAKNGLRSA-N 0 2 249.270 1.011 10 30 BDEELN N#Cc1cccc(-c2c[nH+]c(N)c(C(=O)[O-])c2)c1 ZINC000065347156 181133768 /nfs/dbraw/zinc/13/37/68/181133768.db2.gz OHMCTDUZQVPCCJ-UHFFFAOYSA-N 0 2 239.234 1.901 10 30 BDEELN CCOC(=O)c1cc(C(F)F)[nH]c(=O)c1C#N ZINC000675037529 538469372 /nfs/dbraw/zinc/46/93/72/538469372.db2.gz XRDNJLLLVOBGSE-UHFFFAOYSA-N 0 2 242.181 1.773 10 30 BDEELN CC[C@@H](C(=O)c1ccc(OC)cc1)[N+](=O)[O-] ZINC000584613301 358277144 /nfs/dbraw/zinc/27/71/44/358277144.db2.gz AUDDFKQUIPQMIL-JTQLQIEISA-N 0 2 223.228 1.933 10 30 BDEELN CCC(C(=O)c1ccc(OC)cc1)[N+](=O)[O-] ZINC000584613301 358277147 /nfs/dbraw/zinc/27/71/47/358277147.db2.gz AUDDFKQUIPQMIL-JTQLQIEISA-N 0 2 223.228 1.933 10 30 BDEELN CCC(=C(O)c1ccc(OC)cc1)[N+](=O)[O-] ZINC000584613301 358277150 /nfs/dbraw/zinc/27/71/50/358277150.db2.gz AUDDFKQUIPQMIL-JTQLQIEISA-N 0 2 223.228 1.933 10 30 BDEELN O=c1occ(O)c(O)c1-c1ccccc1 ZINC000031776234 182767653 /nfs/dbraw/zinc/76/76/53/182767653.db2.gz AFOMWBZLVSMOEM-UHFFFAOYSA-N 0 2 204.181 1.082 10 30 BDEELN N#C[C@@H]1C(=O)NC(=S)N[C@@H]1c1ccc(F)cc1 ZINC000059370782 386742623 /nfs/dbraw/zinc/74/26/23/386742623.db2.gz WTBKTUSQPCPRSQ-DTWKUNHWSA-N 0 2 249.270 1.011 10 30 BDEELN CCOC(=O)Cc1cc(O)c(C#N)cc1C=O ZINC000575390763 386960575 /nfs/dbraw/zinc/96/05/75/386960575.db2.gz YMJHPAQYWJVHNL-UHFFFAOYSA-N 0 2 233.223 1.182 10 30 BDEELN N#Cc1n[nH]nc1-c1ccc(O)c(Cl)c1 ZINC000575425175 387048244 /nfs/dbraw/zinc/04/82/44/387048244.db2.gz YQGQQJBNXMIREE-UHFFFAOYSA-N 0 2 220.619 1.702 10 30 BDEELN CN(C)[NH+]=CNc1ccc(C(=O)[O-])cc1 ZINC000039086978 172352319 /nfs/dbraw/zinc/35/23/19/172352319.db2.gz ANOWUTXFIQYJAS-UHFFFAOYSA-N 0 2 207.233 1.302 10 30 BDEELN C#CC[C@@H](C)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000123129920 583920789 /nfs/dbraw/zinc/92/07/89/583920789.db2.gz GKMCYWOQRNSYMG-MRVPVSSYSA-N 0 2 204.229 1.604 10 30 BDEELN COCCOCCC#CC(=O)OC(C)(C)C ZINC000685953628 538898209 /nfs/dbraw/zinc/89/82/09/538898209.db2.gz NRUBAZCIJUIFJO-UHFFFAOYSA-N 0 2 228.288 1.385 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875739 347237570 /nfs/dbraw/zinc/23/75/70/347237570.db2.gz LQOAKIASDXVZDV-MWLCHTKSSA-N 0 2 210.277 1.475 10 30 BDEELN CC[C@H](C#N)[N@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875739 347237573 /nfs/dbraw/zinc/23/75/73/347237573.db2.gz LQOAKIASDXVZDV-MWLCHTKSSA-N 0 2 210.277 1.475 10 30 BDEELN C[C@H](C(F)(F)F)S(=O)(=O)N[C@@H](C)CC#N ZINC000184370236 353650678 /nfs/dbraw/zinc/65/06/78/353650678.db2.gz KSOZWIUWQNTEOR-NTSWFWBYSA-N 0 2 244.238 1.159 10 30 BDEELN N#C[C@@H]1CN(Cc2ccccc2)CC1=O ZINC000095077841 181060935 /nfs/dbraw/zinc/06/09/35/181060935.db2.gz IGIBSIVRWMUNRF-LLVKDONJSA-N 0 2 200.241 1.211 10 30 BDEELN N#CC1CN(Cc2ccccc2)CC1=O ZINC000095077841 181060936 /nfs/dbraw/zinc/06/09/36/181060936.db2.gz IGIBSIVRWMUNRF-LLVKDONJSA-N 0 2 200.241 1.211 10 30 BDEELN N#Cc1cn(Cc2ccccc2)c(C(=O)O)c1N ZINC000020284163 181161621 /nfs/dbraw/zinc/16/16/21/181161621.db2.gz AUUFJUDOWACGKW-UHFFFAOYSA-N 0 2 241.250 1.688 10 30 BDEELN CN(C)c1ccc(=N/N=C/c2ccccc2)[nH]n1 ZINC000584591683 358249761 /nfs/dbraw/zinc/24/97/61/358249761.db2.gz OGRZXZJBYZHJMF-GXDHUFHOSA-N 0 2 241.298 1.411 10 30 BDEELN O=[N+]([O-])c1ccc(O)c(/C=N/CCS)c1 ZINC000584621759 358289475 /nfs/dbraw/zinc/28/94/75/358289475.db2.gz OMMBGDUZBSVXTR-UXBLZVDNSA-N 0 2 226.257 1.649 10 30 BDEELN CC(F)(F)C(=O)[C@H](C#N)c1ccncc1 ZINC000300836839 360532455 /nfs/dbraw/zinc/53/24/55/360532455.db2.gz DLZLYRSDPAKBGQ-MRVPVSSYSA-N 0 2 210.183 1.913 10 30 BDEELN CCCN1c2ccccc2C(C=O)C1=O ZINC000100905970 169184863 /nfs/dbraw/zinc/18/48/63/169184863.db2.gz XGKOSTLXDUIHSH-SNVBAGLBSA-N 0 2 203.241 1.726 10 30 BDEELN CCCN1c2ccccc2[C@@H](C=O)C1=O ZINC000100905970 169184865 /nfs/dbraw/zinc/18/48/65/169184865.db2.gz XGKOSTLXDUIHSH-SNVBAGLBSA-N 0 2 203.241 1.726 10 30 BDEELN C#CCC(C)(C)Nc1cccc(C(=O)[O-])[nH+]1 ZINC000757176773 582552668 /nfs/dbraw/zinc/55/26/68/582552668.db2.gz DDDSGVNBBUDMEO-UHFFFAOYSA-N 0 2 218.256 1.994 10 30 BDEELN C#CCN(CC)c1cc[nH+]c(C(=O)[O-])c1 ZINC000130205686 591446333 /nfs/dbraw/zinc/44/63/33/591446333.db2.gz OTXWGXPZRZUTTK-UHFFFAOYSA-N 0 2 204.229 1.239 10 30 BDEELN C=C(C)CS(=O)(=O)Nc1ncc(C)s1 ZINC000223443967 640561125 /nfs/dbraw/zinc/56/11/25/640561125.db2.gz QTUQDOOAGFILOU-UHFFFAOYSA-N 0 2 232.330 1.769 10 30 BDEELN C#CC[C@H](CC)Nc1[nH+]cccc1C(=O)[O-] ZINC000228975485 640908748 /nfs/dbraw/zinc/90/87/48/640908748.db2.gz PAPBXNBBNBOGIX-VIFPVBQESA-N 0 2 218.256 1.994 10 30 BDEELN C[N@H+](CCC#N)Cc1cc(C(=O)[O-])cs1 ZINC000711394628 977543468 /nfs/dbraw/zinc/54/34/68/977543468.db2.gz SCKCHRFPUPDCGV-UHFFFAOYSA-N 0 2 224.285 1.792 10 30 BDEELN C[N@@H+](CCC#N)Cc1cc(C(=O)[O-])cs1 ZINC000711394628 977543470 /nfs/dbraw/zinc/54/34/70/977543470.db2.gz SCKCHRFPUPDCGV-UHFFFAOYSA-N 0 2 224.285 1.792 10 30 BDEELN CC(=O)/C(C)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 ZINC000013883836 187251243 /nfs/dbraw/zinc/25/12/43/187251243.db2.gz KRPOYUUBZXFYOJ-ZZXKWVIFSA-N 0 2 237.211 1.998 10 30 BDEELN CC[C@H](C#N)[NH+]1CCC(C)(C(=O)[O-])CC1 ZINC000062844055 347181694 /nfs/dbraw/zinc/18/16/94/347181694.db2.gz WSXAWOCOJNPSBQ-SECBINFHSA-N 0 2 210.277 1.475 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000226866002 350461798 /nfs/dbraw/zinc/46/17/98/350461798.db2.gz LQOAKIASDXVZDV-KOLCDFICSA-N 0 2 210.277 1.475 10 30 BDEELN CC[C@H](C#N)[N@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000226866002 350461801 /nfs/dbraw/zinc/46/18/01/350461801.db2.gz LQOAKIASDXVZDV-KOLCDFICSA-N 0 2 210.277 1.475 10 30 BDEELN N#CC[N@H+]1CC[C@@H]2CC[C@@H](C(=O)[O-])C[C@@H]21 ZINC000306769318 350996651 /nfs/dbraw/zinc/99/66/51/350996651.db2.gz AVBYRRUXDCQNOA-AEJSXWLSSA-N 0 2 208.261 1.085 10 30 BDEELN N#CC[N@@H+]1CC[C@@H]2CC[C@@H](C(=O)[O-])C[C@@H]21 ZINC000306769318 350996656 /nfs/dbraw/zinc/99/66/56/350996656.db2.gz AVBYRRUXDCQNOA-AEJSXWLSSA-N 0 2 208.261 1.085 10 30 BDEELN C#CCN(C)c1[nH+]cc(C(=O)[O-])cc1C ZINC000130486702 353351228 /nfs/dbraw/zinc/35/12/28/353351228.db2.gz BWRLBCAKNTUYPQ-UHFFFAOYSA-N 0 2 204.229 1.158 10 30 BDEELN C[C@H](CC#N)NS(=O)(=O)[C@H](C)C(F)(F)F ZINC000184370255 353650788 /nfs/dbraw/zinc/65/07/88/353650788.db2.gz KSOZWIUWQNTEOR-PHDIDXHHSA-N 0 2 244.238 1.159 10 30 BDEELN COC(=O)C(C#N)N=Nc1ccccc1[N+](=O)[O-] ZINC000005914360 386534888 /nfs/dbraw/zinc/53/48/88/386534888.db2.gz XLCXHXNMFXNIIT-JYRVWZFOSA-N 0 2 248.198 1.059 10 30 BDEELN CCOC(=O)Cc1c(C#N)ccc(O)c1C=O ZINC000575390729 386960435 /nfs/dbraw/zinc/96/04/35/386960435.db2.gz VYXVCOIDNVTNJP-UHFFFAOYSA-N 0 2 233.223 1.182 10 30 BDEELN N#Cc1cc(O)cc([N+](=O)[O-])c1Br ZINC000575692467 387379360 /nfs/dbraw/zinc/37/93/60/387379360.db2.gz XDDBYDYZCNGBOR-UHFFFAOYSA-N 0 2 243.016 1.935 10 30 BDEELN C=C(Cl)C[NH2+][C@@H]1CCC[C@@H]1[C@H]1COCC[NH2+]1 ZINC000262031760 135273587 /nfs/dbraw/zinc/27/35/87/135273587.db2.gz XMNUQJDEZFDTGA-QJPTWQEYSA-N 0 2 244.766 1.486 10 30 BDEELN C#CC[NH2+][C@](C)(C(=O)[O-])c1ccccc1Cl ZINC000041730856 166192276 /nfs/dbraw/zinc/19/22/76/166192276.db2.gz HCYJCVLSSCYWIK-LBPRGKRZSA-N 0 2 237.686 1.863 10 30 BDEELN C#CCNc1cc(C(=O)[O-])[nH+]c2ccccc12 ZINC000103926680 166193857 /nfs/dbraw/zinc/19/38/57/166193857.db2.gz DVHKYZPUWLZUDV-UHFFFAOYSA-N 0 2 226.235 1.978 10 30 BDEELN CCOC(=O)C(=NN=c1cccc[nH]1)C(C)=O ZINC000100206533 170180263 /nfs/dbraw/zinc/18/02/63/170180263.db2.gz LYIPATQJSSMWAV-GXDHUFHOSA-N 0 2 235.243 1.002 10 30 BDEELN CCOC(=O)C(O)=C(C#N)c1ccco1 ZINC000072417190 170184408 /nfs/dbraw/zinc/18/44/08/170184408.db2.gz ZIJIXTCESTTZDW-SSDOTTSWSA-N 0 2 207.185 1.019 10 30 BDEELN CCOC(=O)C(=O)[C@H](C#N)c1ccco1 ZINC000072417190 170184409 /nfs/dbraw/zinc/18/44/09/170184409.db2.gz ZIJIXTCESTTZDW-SSDOTTSWSA-N 0 2 207.185 1.019 10 30 BDEELN CCOC(=O)C(=O)C(C#N)c1ccco1 ZINC000072417190 170184411 /nfs/dbraw/zinc/18/44/11/170184411.db2.gz ZIJIXTCESTTZDW-SSDOTTSWSA-N 0 2 207.185 1.019 10 30 BDEELN C#C[C@@H]1CCCN1c1[nH+]cccc1C(=O)[O-] ZINC000757180531 582553799 /nfs/dbraw/zinc/55/37/99/582553799.db2.gz WXIBLUMFXJSZOM-SECBINFHSA-N 0 2 216.240 1.382 10 30 BDEELN C#C[C@H]1CCCN1c1cc[nH+]c(C(=O)[O-])c1 ZINC000757180510 643356253 /nfs/dbraw/zinc/35/62/53/643356253.db2.gz UMODZHAJNZQCRK-VIFPVBQESA-N 0 2 216.240 1.382 10 30 BDEELN C=CC[N@@H+](CCOC)Cc1cc(C(=O)[O-])no1 ZINC000382475694 971814767 /nfs/dbraw/zinc/81/47/67/971814767.db2.gz HZLIBLPXVJIIKZ-UHFFFAOYSA-N 0 2 240.259 1.007 10 30 BDEELN C=CC[N@H+](CCOC)Cc1cc(C(=O)[O-])no1 ZINC000382475694 971814771 /nfs/dbraw/zinc/81/47/71/971814771.db2.gz HZLIBLPXVJIIKZ-UHFFFAOYSA-N 0 2 240.259 1.007 10 30 BDEELN C=C[C@@H]([NH2+]Cc1ccc(Cl)o1)C(=O)[O-] ZINC000698120953 976878084 /nfs/dbraw/zinc/87/80/84/976878084.db2.gz UZWSKYOOFLGCNA-SSDOTTSWSA-N 0 2 215.636 1.662 10 30 BDEELN C=CCCC[N@@H+](C)CC(F)(F)C(=O)[O-] ZINC000685956634 538903262 /nfs/dbraw/zinc/90/32/62/538903262.db2.gz XMMKTPJBTIQKCI-UHFFFAOYSA-N 0 2 207.220 1.604 10 30 BDEELN C=CCCC[N@H+](C)CC(F)(F)C(=O)[O-] ZINC000685956634 538903264 /nfs/dbraw/zinc/90/32/64/538903264.db2.gz XMMKTPJBTIQKCI-UHFFFAOYSA-N 0 2 207.220 1.604 10 30 BDEELN N#Cc1ccc(OC(F)(F)F)[nH]c1=O ZINC000238699102 345112132 /nfs/dbraw/zinc/11/21/32/345112132.db2.gz STTKDUQZUHLIQZ-UHFFFAOYSA-N 0 2 204.107 1.557 10 30 BDEELN N#CCC[N@@H+]1CCc2sccc2[C@H]1C(=O)[O-] ZINC000061895249 181038056 /nfs/dbraw/zinc/03/80/56/181038056.db2.gz MZPVELQQFMGEBC-JTQLQIEISA-N 0 2 236.296 1.646 10 30 BDEELN N#CCC[N@H+]1CCc2sccc2[C@H]1C(=O)[O-] ZINC000061895249 181038058 /nfs/dbraw/zinc/03/80/58/181038058.db2.gz MZPVELQQFMGEBC-JTQLQIEISA-N 0 2 236.296 1.646 10 30 BDEELN C#CCONC(=O)c1cc(C)c(CCC)[nH]c1=O ZINC000584632074 358314735 /nfs/dbraw/zinc/31/47/35/358314735.db2.gz BUKPCNJUJZUKBE-UHFFFAOYSA-N 0 2 248.282 1.343 10 30 BDEELN C=CCONC(=O)c1cc(CC)c(C)[nH]c1=O ZINC000584632278 358314897 /nfs/dbraw/zinc/31/48/97/358314897.db2.gz JBJHICIRRWROEN-UHFFFAOYSA-N 0 2 236.271 1.505 10 30 BDEELN C=CC[NH+](CC=C)Cc1nc(C(=O)[O-])co1 ZINC000387406676 368168265 /nfs/dbraw/zinc/16/82/65/368168265.db2.gz LVZDLOJFCRARMM-UHFFFAOYSA-N 0 2 222.244 1.547 10 30 BDEELN CCOC(=O)Cc1cc(O)cc(C#N)c1C=O ZINC000575390735 386959935 /nfs/dbraw/zinc/95/99/35/386959935.db2.gz WMXWHCBDNOPPBY-UHFFFAOYSA-N 0 2 233.223 1.182 10 30 BDEELN C#CC[NH2+][C@@H](C(=O)[O-])c1ccc(F)cc1F ZINC000051963567 166190509 /nfs/dbraw/zinc/19/05/09/166190509.db2.gz UEWDYZSCOAJKGP-SNVBAGLBSA-N 0 2 225.194 1.313 10 30 BDEELN C=CC[N@@H+](Cc1nc(C(=O)[O-])co1)C1CC1 ZINC000382489653 487544114 /nfs/dbraw/zinc/54/41/14/487544114.db2.gz ZQRMVWCVKRDKMQ-UHFFFAOYSA-N 0 2 222.244 1.523 10 30 BDEELN C=CC[N@H+](Cc1nc(C(=O)[O-])co1)C1CC1 ZINC000382489653 487544120 /nfs/dbraw/zinc/54/41/20/487544120.db2.gz ZQRMVWCVKRDKMQ-UHFFFAOYSA-N 0 2 222.244 1.523 10 30 BDEELN Cc1cc(C)c(S(=O)(=O)N=C(N)O)c(C)c1 ZINC000026481397 524312064 /nfs/dbraw/zinc/31/20/64/524312064.db2.gz TYWHOPKVGLAKLX-UHFFFAOYSA-N 0 2 242.300 1.173 10 30 BDEELN C#C[C@H](CC)Nc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757176024 586432904 /nfs/dbraw/zinc/43/29/04/586432904.db2.gz TUHYYQRSYIJIFJ-SECBINFHSA-N 0 2 218.256 1.912 10 30 BDEELN C#CC[C@H](C)Nc1[nH+]cccc1C(=O)[O-] ZINC000133907194 591868944 /nfs/dbraw/zinc/86/89/44/591868944.db2.gz OQMKWZYIHHWCIL-QMMMGPOBSA-N 0 2 204.229 1.604 10 30 BDEELN C#CC[C@@H](C)Nc1[nH+]cccc1C(=O)[O-] ZINC000133907399 591869098 /nfs/dbraw/zinc/86/90/98/591869098.db2.gz OQMKWZYIHHWCIL-MRVPVSSYSA-N 0 2 204.229 1.604 10 30 BDEELN C#C[C@@H](CCC)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000229996732 641003435 /nfs/dbraw/zinc/00/34/35/641003435.db2.gz FVJDRBZCHLAWDS-JTQLQIEISA-N 0 2 218.256 1.994 10 30 BDEELN C#C[C@H](CCC)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000229996736 641003600 /nfs/dbraw/zinc/00/36/00/641003600.db2.gz FVJDRBZCHLAWDS-SNVBAGLBSA-N 0 2 218.256 1.994 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@H](C(C)(C)C)C1 ZINC000708902990 977446902 /nfs/dbraw/zinc/44/69/02/977446902.db2.gz WYADPVWMABSCDU-ZJUUUORDSA-N 0 2 227.304 1.373 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](C(C)(C)C)C1 ZINC000708902990 977446904 /nfs/dbraw/zinc/44/69/04/977446904.db2.gz WYADPVWMABSCDU-ZJUUUORDSA-N 0 2 227.304 1.373 10 30 BDEELN C=CC[N@@H+](CCC)CC(F)(F)C(=O)[O-] ZINC000685956280 538902104 /nfs/dbraw/zinc/90/21/04/538902104.db2.gz QDTWOMHRHPTCFY-UHFFFAOYSA-N 0 2 207.220 1.604 10 30 BDEELN C=CC[N@H+](CCC)CC(F)(F)C(=O)[O-] ZINC000685956280 538902105 /nfs/dbraw/zinc/90/21/05/538902105.db2.gz QDTWOMHRHPTCFY-UHFFFAOYSA-N 0 2 207.220 1.604 10 30 BDEELN C#CC[NH2+][C@@](C)(C(=O)[O-])c1ccccc1OC ZINC000041730860 166190180 /nfs/dbraw/zinc/19/01/80/166190180.db2.gz XDTZZUCLUMKYIG-CYBMUJFWSA-N 0 2 233.267 1.218 10 30 BDEELN CCC1(C(=O)[O-])CC[NH+]([C@H](C)C#N)CC1 ZINC000062846284 347181824 /nfs/dbraw/zinc/18/18/24/347181824.db2.gz BVYACIKWKNTNSJ-SECBINFHSA-N 0 2 210.277 1.475 10 30 BDEELN CCOC(=O)C#CCCO[C@@H]1CCCCO1 ZINC000005828337 351187971 /nfs/dbraw/zinc/18/79/71/351187971.db2.gz FOIRORZMUKGKTA-LBPRGKRZSA-N 0 2 226.272 1.486 10 30 BDEELN CCO/N=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000017696093 188106843 /nfs/dbraw/zinc/10/68/43/188106843.db2.gz APQSLBIQFRWWHY-UXBLZVDNSA-N 0 2 210.189 1.671 10 30 BDEELN CC[C@H](C(=O)c1ccc(OC)cc1)[N+](=O)[O-] ZINC000584613302 358276715 /nfs/dbraw/zinc/27/67/15/358276715.db2.gz AUDDFKQUIPQMIL-SNVBAGLBSA-N 0 2 223.228 1.933 10 30 BDEELN CCC(C(=O)c1ccc(OC)cc1)[N+](=O)[O-] ZINC000584613302 358276718 /nfs/dbraw/zinc/27/67/18/358276718.db2.gz AUDDFKQUIPQMIL-SNVBAGLBSA-N 0 2 223.228 1.933 10 30 BDEELN CCC(=C(O)c1ccc(OC)cc1)[N+](=O)[O-] ZINC000584613302 358276721 /nfs/dbraw/zinc/27/67/21/358276721.db2.gz AUDDFKQUIPQMIL-SNVBAGLBSA-N 0 2 223.228 1.933 10 30 BDEELN C#CC[NH2+][C@@](C)(C(=O)[O-])c1ccccc1F ZINC000041731134 166190070 /nfs/dbraw/zinc/19/00/70/166190070.db2.gz ITGMUOPBDMMOEW-GFCCVEGCSA-N 0 2 221.231 1.348 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@H](CCC)C1 ZINC000652419171 411237583 /nfs/dbraw/zinc/23/75/83/411237583.db2.gz HDSHBDJMOQDUIB-NXEZZACHSA-N 0 2 213.277 1.127 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](CCC)C1 ZINC000652419171 411237585 /nfs/dbraw/zinc/23/75/85/411237585.db2.gz HDSHBDJMOQDUIB-NXEZZACHSA-N 0 2 213.277 1.127 10 30 BDEELN N#CC[N@H+]1CC[C@@H]2CC[C@@H](C(=O)[O-])C[C@H]21 ZINC000306769324 350997612 /nfs/dbraw/zinc/99/76/12/350997612.db2.gz AVBYRRUXDCQNOA-IVZWLZJFSA-N 0 2 208.261 1.085 10 30 BDEELN N#CC[N@@H+]1CC[C@@H]2CC[C@@H](C(=O)[O-])C[C@H]21 ZINC000306769324 350997616 /nfs/dbraw/zinc/99/76/16/350997616.db2.gz AVBYRRUXDCQNOA-IVZWLZJFSA-N 0 2 208.261 1.085 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CC[C@@H](C(=O)[O-])C[C@H]1C ZINC000300056650 357180592 /nfs/dbraw/zinc/18/05/92/357180592.db2.gz RWFFQGORVYDASO-OPRDCNLKSA-N 0 2 210.277 1.474 10 30 BDEELN CC[C@H](C#N)[N@H+]1CC[C@@H](C(=O)[O-])C[C@H]1C ZINC000300056650 357180596 /nfs/dbraw/zinc/18/05/96/357180596.db2.gz RWFFQGORVYDASO-OPRDCNLKSA-N 0 2 210.277 1.474 10 30 BDEELN CC#CCONC(=O)c1cc(C)c(CC)[nH]c1=O ZINC000584633228 358317150 /nfs/dbraw/zinc/31/71/50/358317150.db2.gz ZLUAZYYIWVFCNA-UHFFFAOYSA-N 0 2 248.282 1.343 10 30 BDEELN C#C[C@H](C)Oc1cc(C)[nH+]c(C(=O)[O-])c1 ZINC000306232767 359388742 /nfs/dbraw/zinc/38/87/42/359388742.db2.gz CHFJHHFOLDHSMD-QMMMGPOBSA-N 0 2 205.213 1.489 10 30 BDEELN C#CC[C@H](C)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000228976938 372098771 /nfs/dbraw/zinc/09/87/71/372098771.db2.gz PVZYBSFMKXZYOH-QMMMGPOBSA-N 0 2 204.229 1.604 10 30 BDEELN CCOC(=O)c1cc(O)cc([N+](=O)[O-])c1C#N ZINC000575391720 386964960 /nfs/dbraw/zinc/96/49/60/386964960.db2.gz LSAGUFYVGXJNQS-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN CCOC(=O)c1c(O)ccc([N+](=O)[O-])c1C#N ZINC000575391960 388597656 /nfs/dbraw/zinc/59/76/56/388597656.db2.gz ZVKZSGNJECDBPL-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN C#CC[NH2+][C@H](C(=O)[O-])c1ccc(F)cc1F ZINC000051963565 166192546 /nfs/dbraw/zinc/19/25/46/166192546.db2.gz UEWDYZSCOAJKGP-JTQLQIEISA-N 0 2 225.194 1.313 10 30 BDEELN CCOC(=O)C(C#N)N=Nc1ccccc1F ZINC000032256899 170182002 /nfs/dbraw/zinc/18/20/02/170182002.db2.gz HJLYACDWKGHTNA-GDNBJRDFSA-N 0 2 235.218 1.680 10 30 BDEELN C#CCN(CC)c1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757177294 582552510 /nfs/dbraw/zinc/55/25/10/582552510.db2.gz SYXFARVBNXFPSM-UHFFFAOYSA-N 0 2 218.256 1.548 10 30 BDEELN CC#CCCNc1[nH+]cccc1C(=O)[O-] ZINC000158121310 344548543 /nfs/dbraw/zinc/54/85/43/344548543.db2.gz TVWQPSROSOTNOP-UHFFFAOYSA-N 0 2 204.229 1.605 10 30 BDEELN N#Cc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1 ZINC000019489185 188173290 /nfs/dbraw/zinc/17/32/90/188173290.db2.gz LMLNVWGOGKHRHL-UWVGGRQHSA-N 0 2 234.280 1.346 10 30 BDEELN N#CCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000126426125 324696735 /nfs/dbraw/zinc/69/67/35/324696735.db2.gz DADVWJHXKNCQAX-UHFFFAOYSA-N 0 2 245.065 1.952 10 30 BDEELN O=C(C[N+](=O)[O-])c1cc(Br)c[nH]1 ZINC000306478648 360127054 /nfs/dbraw/zinc/12/70/54/360127054.db2.gz LFWHAHSZQVSFAB-UHFFFAOYSA-N 0 2 233.021 1.237 10 30 BDEELN O=[N+]([O-])C=C(O)c1cc(Br)c[nH]1 ZINC000306478648 360127057 /nfs/dbraw/zinc/12/70/57/360127057.db2.gz LFWHAHSZQVSFAB-UHFFFAOYSA-N 0 2 233.021 1.237 10 30 BDEELN COC(=O)c1ccc(/C=N/O)cc1[N+](=O)[O-] ZINC000225273815 368418016 /nfs/dbraw/zinc/41/80/16/368418016.db2.gz TVYZUGMGXAKMRP-BJMVGYQFSA-N 0 2 224.172 1.190 10 30 BDEELN COC(=O)c1cc(-c2ccco2)[nH]c(=O)c1C#N ZINC000409439320 369977046 /nfs/dbraw/zinc/97/70/46/369977046.db2.gz GSVSYIURJXQWBK-UHFFFAOYSA-N 0 2 244.206 1.705 10 30 BDEELN CC[C@@H](C#N)[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000226865993 371754586 /nfs/dbraw/zinc/75/45/86/371754586.db2.gz LQOAKIASDXVZDV-ONGXEEELSA-N 0 2 210.277 1.475 10 30 BDEELN CC[C@@H](C#N)[N@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000226865993 371754592 /nfs/dbraw/zinc/75/45/92/371754592.db2.gz LQOAKIASDXVZDV-ONGXEEELSA-N 0 2 210.277 1.475 10 30 BDEELN COc1c2c(cc(C=NO)c1OC)OCO2 ZINC000263628522 386311728 /nfs/dbraw/zinc/31/17/28/386311728.db2.gz AMGXYCLZPGBSHQ-UHFFFAOYSA-N 0 2 225.200 1.241 10 30 BDEELN N#Cc1c[nH]c2c(cccc2[N+](=O)[O-])c1=O ZINC000095937900 388791326 /nfs/dbraw/zinc/79/13/26/388791326.db2.gz HPHAVDDQQDHDHM-UHFFFAOYSA-N 0 2 215.168 1.308 10 30 BDEELN COCCN(CCC#N)c1cc[nH+]c(C(=O)[O-])c1 ZINC000071231904 174289746 /nfs/dbraw/zinc/28/97/46/174289746.db2.gz OJEYVHIKOLVVCZ-UHFFFAOYSA-N 0 2 249.270 1.146 10 30 BDEELN COc1ccc(OC)c(C(=O)/C(C)=N/O)c1 ZINC000111901919 175164494 /nfs/dbraw/zinc/16/44/94/175164494.db2.gz CLMOUULSNFEJKR-KPKJPENVSA-N 0 2 223.228 1.737 10 30 BDEELN C#C[C@@H](Nc1cc[nH+]c(C(=O)[O-])c1)C(C)C ZINC000300738544 582575918 /nfs/dbraw/zinc/57/59/18/582575918.db2.gz AOFQQJQLYLOXAE-SNVBAGLBSA-N 0 2 218.256 1.850 10 30 BDEELN CC#CCCNc1nc(C)[nH+]cc1C(=O)[O-] ZINC000300927946 582596028 /nfs/dbraw/zinc/59/60/28/582596028.db2.gz QOAZLGJXLZXXPB-UHFFFAOYSA-N 0 2 219.244 1.309 10 30 BDEELN C#C[C@H](CCC)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000229997079 641003237 /nfs/dbraw/zinc/00/32/37/641003237.db2.gz NDMBCBKOFJBJKH-SECBINFHSA-N 0 2 218.256 1.994 10 30 BDEELN COC(=O)c1ccc(O)c(C#N)c1Cl ZINC000307391709 398157645 /nfs/dbraw/zinc/15/76/45/398157645.db2.gz WXKMCXGOPAQGIN-UHFFFAOYSA-N 0 2 211.604 1.704 10 30 BDEELN C#CC[NH2+][C@](C)(C(=O)[O-])c1ccc(F)cc1F ZINC000041730738 166192617 /nfs/dbraw/zinc/19/26/17/166192617.db2.gz OGFUTYSSFAPSAL-LBPRGKRZSA-N 0 2 239.221 1.487 10 30 BDEELN C=CCS(=O)(=O)Nc1nc(C)cc(Cl)n1 ZINC000235845300 345947156 /nfs/dbraw/zinc/94/71/56/345947156.db2.gz ZPGPNNXEQOTSEI-UHFFFAOYSA-N 0 2 247.707 1.366 10 30 BDEELN COC(=O)c1ccc(O)c(Cl)c1C#N ZINC000307619963 352680103 /nfs/dbraw/zinc/68/01/03/352680103.db2.gz HZAKUZUGUABFIB-UHFFFAOYSA-N 0 2 211.604 1.704 10 30 BDEELN N#Cc1cccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1 ZINC000019489186 188173055 /nfs/dbraw/zinc/17/30/55/188173055.db2.gz LMLNVWGOGKHRHL-ZJUUUORDSA-N 0 2 234.280 1.346 10 30 BDEELN ON=C1N=C(NO)c2ccc3ccccc3c21 ZINC000584651025 358128911 /nfs/dbraw/zinc/12/89/11/358128911.db2.gz XYFPFAXGEQKVIV-UHFFFAOYSA-N 0 2 227.223 1.715 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000306179076 358991372 /nfs/dbraw/zinc/99/13/72/358991372.db2.gz QPICZOMQAXDCRQ-BBBLOLIVSA-N 0 2 210.277 1.331 10 30 BDEELN CC[C@H](C#N)[N@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000306179076 358991377 /nfs/dbraw/zinc/99/13/77/358991377.db2.gz QPICZOMQAXDCRQ-BBBLOLIVSA-N 0 2 210.277 1.331 10 30 BDEELN CS(=O)(=O)Nc1nc(Cl)c(C#N)s1 ZINC000307457919 372122696 /nfs/dbraw/zinc/12/26/96/372122696.db2.gz ZVGUINNUNYBYHW-UHFFFAOYSA-N 0 2 237.693 1.040 10 30 BDEELN C#CC[C@@H](C)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000228976952 372099095 /nfs/dbraw/zinc/09/90/95/372099095.db2.gz PVZYBSFMKXZYOH-MRVPVSSYSA-N 0 2 204.229 1.604 10 30 BDEELN CCN(C[C@@H](C)C#N)c1ccc([NH3+])cc1C(=O)[O-] ZINC000042449119 169879063 /nfs/dbraw/zinc/87/90/63/169879063.db2.gz ZPQDIVZNPKLGEQ-VIFPVBQESA-N 0 2 247.298 1.953 10 30 BDEELN C#CCN(CCC)c1cccc(C(=O)[O-])[nH+]1 ZINC000130211141 591449019 /nfs/dbraw/zinc/44/90/19/591449019.db2.gz PLKGYQOCBIPHQG-UHFFFAOYSA-N 0 2 218.256 1.629 10 30 BDEELN C#C[C@H](Nc1ccc(C(=O)[O-])c[nH+]1)C(C)C ZINC000300863372 592523851 /nfs/dbraw/zinc/52/38/51/592523851.db2.gz GRYBRFPRILHJLH-JTQLQIEISA-N 0 2 218.256 1.850 10 30 BDEELN C#CCCCNc1nc(C)[nH+]cc1C(=O)[O-] ZINC000300902154 592524701 /nfs/dbraw/zinc/52/47/01/592524701.db2.gz NUMWTTFMOAMSLO-UHFFFAOYSA-N 0 2 219.244 1.309 10 30 BDEELN C#C[C@@H](CC)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000229996108 633005039 /nfs/dbraw/zinc/00/50/39/633005039.db2.gz BBKACMUGUVDJPK-QMMMGPOBSA-N 0 2 204.229 1.604 10 30 BDEELN C#C[C@H](CC)Nc1[nH+]cccc1C(=O)[O-] ZINC000229995791 633005822 /nfs/dbraw/zinc/00/58/22/633005822.db2.gz XDVVMZKXFQSBFC-MRVPVSSYSA-N 0 2 204.229 1.604 10 30 BDEELN C#C[C@H](CCC)Nc1[nH+]cccc1C(=O)[O-] ZINC000229996772 641003167 /nfs/dbraw/zinc/00/31/67/641003167.db2.gz LTAWFEZRKZETRQ-SECBINFHSA-N 0 2 218.256 1.994 10 30 BDEELN C#C[C@@H](CCC)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000229997076 641003516 /nfs/dbraw/zinc/00/35/16/641003516.db2.gz NDMBCBKOFJBJKH-VIFPVBQESA-N 0 2 218.256 1.994 10 30 BDEELN C=C(Br)C[N@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000070618070 643052697 /nfs/dbraw/zinc/05/26/97/643052697.db2.gz RMTNUCYEUOVWOR-SECBINFHSA-N 0 2 248.120 1.834 10 30 BDEELN C=C(Br)C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000070618070 643052700 /nfs/dbraw/zinc/05/27/00/643052700.db2.gz RMTNUCYEUOVWOR-SECBINFHSA-N 0 2 248.120 1.834 10 30 BDEELN O=[N+]([O-])c1ccc(O)c(/C=N\c2ncccn2)c1 ZINC000005877110 342770880 /nfs/dbraw/zinc/77/08/80/342770880.db2.gz UCJMGMWSSLZXIU-AUWJEWJLSA-N 0 2 244.210 1.841 10 30 BDEELN CN(CC/C(=N\O)C(=O)c1cccnc1)N=O ZINC000022060330 343037912 /nfs/dbraw/zinc/03/79/12/343037912.db2.gz WUKFKMZZMBVCDX-FMIVXFBMSA-N 0 2 236.231 1.098 10 30 in-vitro BDEELN CCOC(=O)/C(=N/O)c1ccc(F)cc1 ZINC000034454651 345834183 /nfs/dbraw/zinc/83/41/83/345834183.db2.gz QFGMGFFOLIGKBW-FMIVXFBMSA-N 0 2 211.192 1.567 10 30 BDEELN N#C[C@H]1C(=O)NC(=S)N[C@H]1c1cccc(F)c1 ZINC000097695946 181067752 /nfs/dbraw/zinc/06/77/52/181067752.db2.gz HAXQWWTYRQEISG-BDAKNGLRSA-N 0 2 249.270 1.011 10 30 BDEELN N#CC1C(=O)NC(=S)N[C@H]1c1cccc(F)c1 ZINC000097695946 181067753 /nfs/dbraw/zinc/06/77/53/181067753.db2.gz HAXQWWTYRQEISG-BDAKNGLRSA-N 0 2 249.270 1.011 10 30 BDEELN CCOC(=O)C#CCCO[C@H]1CCCCO1 ZINC000001623121 357029971 /nfs/dbraw/zinc/02/99/71/357029971.db2.gz FOIRORZMUKGKTA-GFCCVEGCSA-N 0 2 226.272 1.486 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000306179080 358991488 /nfs/dbraw/zinc/99/14/88/358991488.db2.gz QPICZOMQAXDCRQ-OPRDCNLKSA-N 0 2 210.277 1.331 10 30 BDEELN CC[C@H](C#N)[N@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000306179080 358991489 /nfs/dbraw/zinc/99/14/89/358991489.db2.gz QPICZOMQAXDCRQ-OPRDCNLKSA-N 0 2 210.277 1.331 10 30 BDEELN C=C[C@H](C)Nc1nc(C)[nH+]cc1C(=O)[O-] ZINC000300816925 360517556 /nfs/dbraw/zinc/51/75/56/360517556.db2.gz CSELYKPHOHUPEO-LURJTMIESA-N 0 2 207.233 1.470 10 30 BDEELN O=c1c(/C=N/O)c(Cl)nc2ccccn12 ZINC000097694390 384259687 /nfs/dbraw/zinc/25/96/87/384259687.db2.gz PCNXDPFXZHSCHK-VZUCSPMQSA-N 0 2 223.619 1.156 10 30 BDEELN C=C(Cl)CNC(=O)C(F)(F)Cl ZINC000306445640 387163819 /nfs/dbraw/zinc/16/38/19/387163819.db2.gz QXXWMAUMXSNRSF-UHFFFAOYSA-N 0 2 204.003 1.687 10 30 BDEELN C#CC[NH2+][C@H](C(=O)[O-])c1cc(F)ccc1F ZINC000051963391 166192445 /nfs/dbraw/zinc/19/24/45/166192445.db2.gz HYEHLVSGAFSKLD-JTQLQIEISA-N 0 2 225.194 1.313 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@H](CCC)C1 ZINC000652419174 411237782 /nfs/dbraw/zinc/23/77/82/411237782.db2.gz HDSHBDJMOQDUIB-ZJUUUORDSA-N 0 2 213.277 1.127 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@H](CCC)C1 ZINC000652419174 411237788 /nfs/dbraw/zinc/23/77/88/411237788.db2.gz HDSHBDJMOQDUIB-ZJUUUORDSA-N 0 2 213.277 1.127 10 30 BDEELN N#CCCC[NH+]1CCN(C(=S)[S-])CC1 ZINC000584646529 490183430 /nfs/dbraw/zinc/18/34/30/490183430.db2.gz LTKFURSUKRMPHT-UHFFFAOYSA-N 0 2 229.374 1.122 10 30 BDEELN C#CC(C)(C)Nc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757177219 582552298 /nfs/dbraw/zinc/55/22/98/582552298.db2.gz LTLHQTWRARTCNG-UHFFFAOYSA-N 0 2 218.256 1.912 10 30 BDEELN CC1(C)CCC[N@H+](CCCC(=O)[O-])[C@H]1C#N ZINC000381443498 971759152 /nfs/dbraw/zinc/75/91/52/971759152.db2.gz FIWYEXBSKYMMCO-JTQLQIEISA-N 0 2 224.304 1.865 10 30 BDEELN CC1(C)CCC[N@@H+](CCCC(=O)[O-])[C@H]1C#N ZINC000381443498 971759161 /nfs/dbraw/zinc/75/91/61/971759161.db2.gz FIWYEXBSKYMMCO-JTQLQIEISA-N 0 2 224.304 1.865 10 30 BDEELN C#C[C@@H](CCC)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957825 538905636 /nfs/dbraw/zinc/90/56/36/538905636.db2.gz HPXPKTGVKRPDBN-ZETCQYMHSA-N 0 2 205.204 1.098 10 30 BDEELN C#C[C@@H](CC)NC(=O)C(F)(F)Br ZINC000306547480 343856012 /nfs/dbraw/zinc/85/60/12/343856012.db2.gz LQVDJDMNWMQKHC-YFKPBYRVSA-N 0 2 240.047 1.502 10 30 BDEELN N#CCN1N=C(c2cccnc2)CC1=O ZINC000409436870 343841303 /nfs/dbraw/zinc/84/13/03/343841303.db2.gz BSQLHHZQQBBGLA-UHFFFAOYSA-N 0 2 200.201 1.174 10 30 BDEELN N#CCn1[nH]c(-c2cccnc2)cc1=O ZINC000409436870 343841305 /nfs/dbraw/zinc/84/13/05/343841305.db2.gz BSQLHHZQQBBGLA-UHFFFAOYSA-N 0 2 200.201 1.174 10 30 BDEELN CCN(N=O)c1cnc(/C(Cl)=N/O)cn1 ZINC000584628637 358297851 /nfs/dbraw/zinc/29/78/51/358297851.db2.gz QSIHBGBPWGTSGX-XFFZJAGNSA-N 0 2 229.627 1.359 10 30 BDEELN C=CCSc1ccc(=NCCC)[nH]n1 ZINC000584633380 358316940 /nfs/dbraw/zinc/31/69/40/358316940.db2.gz IWLCNAQFUMHAGU-UHFFFAOYSA-N 0 2 209.318 1.999 10 30 BDEELN N#Cc1ccc(OC(F)(F)F)c(=O)[nH]1 ZINC000238679791 361176338 /nfs/dbraw/zinc/17/63/38/361176338.db2.gz KLFCKWKTLIIKNX-UHFFFAOYSA-N 0 2 204.107 1.557 10 30 BDEELN C[C@@H](C#N)S(=O)(=O)Nc1cc(Cl)ccn1 ZINC000162258824 371640236 /nfs/dbraw/zinc/64/02/36/371640236.db2.gz OPMOYAQNHCCHAW-LURJTMIESA-N 0 2 245.691 1.389 10 30 BDEELN N#Cc1c(O)ccc(Br)c1[N+](=O)[O-] ZINC000575690788 387381580 /nfs/dbraw/zinc/38/15/80/387381580.db2.gz BHCPSUIPRDABOK-UHFFFAOYSA-N 0 2 243.016 1.935 10 30 BDEELN Cc1c([N+](=O)[O-])ccc2[nH]cc(C#N)c(=O)c12 ZINC000095937888 398057185 /nfs/dbraw/zinc/05/71/85/398057185.db2.gz OVZWQXWVLXDHRI-UHFFFAOYSA-N 0 2 229.195 1.616 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+](C)Cc1ccccc1OC ZINC000304229677 411355292 /nfs/dbraw/zinc/35/52/92/411355292.db2.gz RHGIEKBBNUWCRB-LLVKDONJSA-N 0 2 235.283 1.766 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+](C)Cc1ccccc1OC ZINC000304229677 411355296 /nfs/dbraw/zinc/35/52/96/411355296.db2.gz RHGIEKBBNUWCRB-LLVKDONJSA-N 0 2 235.283 1.766 10 30 BDEELN CCOC(=O)c1cc(CC)c2[nH]n(C)cc-2c1=O ZINC000211830159 170192558 /nfs/dbraw/zinc/19/25/58/170192558.db2.gz PESZMFZOHYVZIG-QMMMGPOBSA-N 0 2 248.282 1.600 10 30 BDEELN C#CC[C@H](C)Nc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757180323 582553697 /nfs/dbraw/zinc/55/36/97/582553697.db2.gz HAEOFVHWRSUFIU-VIFPVBQESA-N 0 2 218.256 1.912 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@H+](C)Cc1occc1C ZINC000379886915 971663477 /nfs/dbraw/zinc/66/34/77/971663477.db2.gz YJOFXEFASLJARU-VIFPVBQESA-N 0 2 209.245 1.659 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@@H+](C)Cc1occc1C ZINC000379886915 971663483 /nfs/dbraw/zinc/66/34/83/971663483.db2.gz YJOFXEFASLJARU-VIFPVBQESA-N 0 2 209.245 1.659 10 30 BDEELN C#C[C@@](C)(CC)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957783 538905131 /nfs/dbraw/zinc/90/51/31/538905131.db2.gz FWZGMLLAXROXDQ-QMMMGPOBSA-N 0 2 205.204 1.098 10 30 BDEELN C#CC(C)(C)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000069682871 342808322 /nfs/dbraw/zinc/80/83/22/342808322.db2.gz FUXKXWFWPJMQRA-UHFFFAOYSA-N 0 2 204.229 1.604 10 30 BDEELN O=C(/C(=N/O)c1ccccc1)N1CCCCC1 ZINC000096297905 398343045 /nfs/dbraw/zinc/34/30/45/398343045.db2.gz KWWZFTGKXYCQQT-WYMLVPIESA-N 0 2 232.283 1.877 10 30 BDEELN CC#CC[N@@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000051664423 188156894 /nfs/dbraw/zinc/15/68/94/188156894.db2.gz BKAYJZUHJATSBX-LLVKDONJSA-N 0 2 235.308 1.755 10 30 BDEELN CC#CC[N@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000051664423 188156895 /nfs/dbraw/zinc/15/68/95/188156895.db2.gz BKAYJZUHJATSBX-LLVKDONJSA-N 0 2 235.308 1.755 10 30 BDEELN N#Cc1ccc(C(=O)CC(C#N)C#N)cc1 ZINC000584623972 358292103 /nfs/dbraw/zinc/29/21/03/358292103.db2.gz HQKJADMOMYQFLR-UHFFFAOYSA-N 0 2 209.208 1.794 10 30 BDEELN CCCCc1c(C)c(C#N)c(=O)[nH]c1O ZINC000095934263 169018612 /nfs/dbraw/zinc/01/86/12/169018612.db2.gz WUFBBTLJBYYRRM-UHFFFAOYSA-N 0 2 206.245 1.603 10 30 BDEELN O/N=C/C(/C=N/O)=N/N=C\c1ccccc1 ZINC000103559583 384778315 /nfs/dbraw/zinc/77/83/15/384778315.db2.gz BKRLUQZFRAVFBW-BROHJZCASA-N 0 2 218.216 1.382 10 30 BDEELN N#Cc1c(N)[nH]c(=O)nc1-c1cccc(Cl)c1 ZINC000584639538 385703154 /nfs/dbraw/zinc/70/31/54/385703154.db2.gz YWJNZZFLVXQYNR-UHFFFAOYSA-N 0 2 246.657 1.787 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@@H](CCC)C1 ZINC000652419172 411236634 /nfs/dbraw/zinc/23/66/34/411236634.db2.gz HDSHBDJMOQDUIB-UWVGGRQHSA-N 0 2 213.277 1.127 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@@H](CCC)C1 ZINC000652419172 411236636 /nfs/dbraw/zinc/23/66/36/411236636.db2.gz HDSHBDJMOQDUIB-UWVGGRQHSA-N 0 2 213.277 1.127 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@](C)(C2CC2)C1 ZINC000656756783 411353381 /nfs/dbraw/zinc/35/33/81/411353381.db2.gz HKLIECYWQFWPHL-JQWIXIFHSA-N 0 2 225.288 1.127 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@](C)(C2CC2)C1 ZINC000656756783 411353383 /nfs/dbraw/zinc/35/33/83/411353383.db2.gz HKLIECYWQFWPHL-JQWIXIFHSA-N 0 2 225.288 1.127 10 30 BDEELN CC[C@@H]1CO[C@H](C)C[N@@H+]1CCCC/C(N)=[NH+]/O ZINC000049580258 171112869 /nfs/dbraw/zinc/11/28/69/171112869.db2.gz ZWRUICGEJAPMQQ-GHMZBOCLSA-N 0 2 243.351 1.402 10 30 BDEELN CC[C@@H]1CSC(N[C@H]2CC[N@@H+](C)C2)=[NH+]1 ZINC000042548583 171113436 /nfs/dbraw/zinc/11/34/36/171113436.db2.gz XLNQJDRMYBASOH-BDAKNGLRSA-N 0 2 213.350 1.162 10 30 BDEELN Cc1cc(C)c(S(=O)(=O)N=C(N)O)cc1C ZINC000026481404 524311195 /nfs/dbraw/zinc/31/11/95/524311195.db2.gz FVHHUJOETGXGPN-UHFFFAOYSA-N 0 2 242.300 1.173 10 30 BDEELN CCOC(=O)[C@@]12C[C@@H]1C(=NO)c1ccccc1O2 ZINC000306146346 535601191 /nfs/dbraw/zinc/60/11/91/535601191.db2.gz FXCTZFMSAHZQTR-NOZJJQNGSA-N 0 2 247.250 1.579 10 30 in-vitro BDEELN C#CC[C@H](CC)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000123128432 589665363 /nfs/dbraw/zinc/66/53/63/589665363.db2.gz XMAJRQXZTROJCT-JTQLQIEISA-N 0 2 218.256 1.994 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](C)O[C@H](CC)C1 ZINC000689095943 976219975 /nfs/dbraw/zinc/21/99/75/976219975.db2.gz HFVJUACYBWLYGN-OPRDCNLKSA-N 0 2 213.277 1.125 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@H](CC)C1 ZINC000689095943 976219982 /nfs/dbraw/zinc/21/99/82/976219982.db2.gz HFVJUACYBWLYGN-OPRDCNLKSA-N 0 2 213.277 1.125 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@@H](C(C)(C)C)C1 ZINC000708902987 977446987 /nfs/dbraw/zinc/44/69/87/977446987.db2.gz WYADPVWMABSCDU-NXEZZACHSA-N 0 2 227.304 1.373 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@@H](C(C)(C)C)C1 ZINC000708902987 977446998 /nfs/dbraw/zinc/44/69/98/977446998.db2.gz WYADPVWMABSCDU-NXEZZACHSA-N 0 2 227.304 1.373 10 30 BDEELN C=C(C)C[N@@H+](CC)CC(F)(F)C(=O)[O-] ZINC000685955782 538901533 /nfs/dbraw/zinc/90/15/33/538901533.db2.gz AKVADOFGZPTGSX-UHFFFAOYSA-N 0 2 207.220 1.604 10 30 BDEELN C=C(C)C[N@H+](CC)CC(F)(F)C(=O)[O-] ZINC000685955782 538901534 /nfs/dbraw/zinc/90/15/34/538901534.db2.gz AKVADOFGZPTGSX-UHFFFAOYSA-N 0 2 207.220 1.604 10 30 BDEELN CCc1cc(C)ccc1NC(=O)/C=N/O ZINC000039101163 343384003 /nfs/dbraw/zinc/38/40/03/343384003.db2.gz AJMMALUUODRRQE-KPKJPENVSA-N 0 2 206.245 1.956 10 30 BDEELN COC(=O)c1cc(C#N)cc(O)c1Cl ZINC000306830633 344448389 /nfs/dbraw/zinc/44/83/89/344448389.db2.gz LPYKRPYCSABVMA-UHFFFAOYSA-N 0 2 211.604 1.704 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CCC[C@@H](C(=O)[O-])[C@H]1C ZINC000306682429 350838680 /nfs/dbraw/zinc/83/86/80/350838680.db2.gz REZYMGDHENNVPW-OPRDCNLKSA-N 0 2 210.277 1.474 10 30 BDEELN CC[C@H](C#N)[N@H+]1CCC[C@@H](C(=O)[O-])[C@H]1C ZINC000306682429 350838683 /nfs/dbraw/zinc/83/86/83/350838683.db2.gz REZYMGDHENNVPW-OPRDCNLKSA-N 0 2 210.277 1.474 10 30 BDEELN N#CC[N@H+]1CC[C@@H]2CC[C@H](C(=O)[O-])C[C@H]21 ZINC000306769328 350997518 /nfs/dbraw/zinc/99/75/18/350997518.db2.gz AVBYRRUXDCQNOA-LPEHRKFASA-N 0 2 208.261 1.085 10 30 BDEELN N#CC[N@@H+]1CC[C@@H]2CC[C@H](C(=O)[O-])C[C@H]21 ZINC000306769328 350997519 /nfs/dbraw/zinc/99/75/19/350997519.db2.gz AVBYRRUXDCQNOA-LPEHRKFASA-N 0 2 208.261 1.085 10 30 BDEELN O/N=C(\Cl)c1cnc(OCC(F)F)cn1 ZINC000584628155 358297397 /nfs/dbraw/zinc/29/73/97/358297397.db2.gz AJZUAPMDYDYEFJ-QPEQYQDCSA-N 0 2 237.593 1.495 10 30 BDEELN CCOC(=O)c1cc([N+](=O)[O-])cc(O)c1C#N ZINC000575391813 386964318 /nfs/dbraw/zinc/96/43/18/386964318.db2.gz PWTANMRHHLUAHS-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN CCOC(=O)c1c(C#N)cc(O)cc1[N+](=O)[O-] ZINC000575391921 386964516 /nfs/dbraw/zinc/96/45/16/386964516.db2.gz VSAUSKQTWBTYRC-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN N#Cc1c(O)cc(OC(F)F)cc1[N+](=O)[O-] ZINC000575663013 387269538 /nfs/dbraw/zinc/26/95/38/387269538.db2.gz OSWYHKGWDMAATG-UHFFFAOYSA-N 0 2 230.126 1.773 10 30 BDEELN N#Cc1cc(OC(F)F)c(O)cc1[N+](=O)[O-] ZINC000575663042 387269793 /nfs/dbraw/zinc/26/97/93/387269793.db2.gz QDLMMDFYQRVRDC-UHFFFAOYSA-N 0 2 230.126 1.773 10 30 BDEELN CCOC(=O)C1=CC(=O)c2c(cccc2OC)C1 ZINC000103578283 170191695 /nfs/dbraw/zinc/19/16/95/170191695.db2.gz JONADPIKELKWHA-UHFFFAOYSA-N 0 2 246.262 1.924 10 30 BDEELN C#C[C@H](CC)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000229995755 633005083 /nfs/dbraw/zinc/00/50/83/633005083.db2.gz MHAUCTCOFUVNOD-SECBINFHSA-N 0 2 204.229 1.604 10 30 BDEELN C#CCSCCNc1cc[nH+]c(C(=O)[O-])c1 ZINC000231952317 641220166 /nfs/dbraw/zinc/22/01/66/641220166.db2.gz DSESZZPUYZYCFN-UHFFFAOYSA-N 0 2 236.296 1.558 10 30 BDEELN Cc1cc([N+](=O)[O-])cc2c1[nH]cc(C#N)c2=O ZINC000095937899 178270652 /nfs/dbraw/zinc/27/06/52/178270652.db2.gz PAXCSDAMFHXSNJ-UHFFFAOYSA-N 0 2 229.195 1.616 10 30 BDEELN C#C[C@H](C)NC(=O)c1ccccc1S ZINC000235522026 344931801 /nfs/dbraw/zinc/93/18/01/344931801.db2.gz TUOVWEHMLQQEEY-QMMMGPOBSA-N 0 2 205.282 1.727 10 30 BDEELN COC(=O)c1cc([N+](=O)[O-])cc2[nH]nc(C#N)c21 ZINC000014984792 350474218 /nfs/dbraw/zinc/47/42/18/350474218.db2.gz NAKQUDPEHYOEDG-UHFFFAOYSA-N 0 2 246.182 1.129 10 30 BDEELN COC(=O)c1cc([N+](=O)[O-])cc2n[nH]c(C#N)c21 ZINC000014984792 350474222 /nfs/dbraw/zinc/47/42/22/350474222.db2.gz NAKQUDPEHYOEDG-UHFFFAOYSA-N 0 2 246.182 1.129 10 30 BDEELN C#CC[N@@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000044592173 188397070 /nfs/dbraw/zinc/39/70/70/188397070.db2.gz DYRPVHAPRMOSJC-SNVBAGLBSA-N 0 2 221.281 1.365 10 30 BDEELN C#CC[N@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000044592173 188397072 /nfs/dbraw/zinc/39/70/72/188397072.db2.gz DYRPVHAPRMOSJC-SNVBAGLBSA-N 0 2 221.281 1.365 10 30 BDEELN CCCCCC(=O)[C@@H](C#N)S(C)(=O)=O ZINC000088300611 538572166 /nfs/dbraw/zinc/57/21/66/538572166.db2.gz AIAYVDZKVLUWPB-SECBINFHSA-N 0 2 217.290 1.073 10 30 BDEELN COC(=O)c1cc(Cl)c(O)cc1C#N ZINC000306609946 360598450 /nfs/dbraw/zinc/59/84/50/360598450.db2.gz ZNEWMZVXGVOJCU-UHFFFAOYSA-N 0 2 211.604 1.704 10 30 BDEELN N#Cc1ccc(Oc2c[nH][nH]c2=O)cc1 ZINC000584599205 385468692 /nfs/dbraw/zinc/46/86/92/385468692.db2.gz UGCHZKHYGWXNOZ-UHFFFAOYSA-N 0 2 201.185 1.779 10 30 BDEELN N#Cc1ccc(OC(F)F)c(O)c1[N+](=O)[O-] ZINC000575663016 387269971 /nfs/dbraw/zinc/26/99/71/387269971.db2.gz OVOOITDKWAVNAV-UHFFFAOYSA-N 0 2 230.126 1.773 10 30 BDEELN N#Cc1c(O)cc(Br)cc1[N+](=O)[O-] ZINC000575690740 387380657 /nfs/dbraw/zinc/38/06/57/387380657.db2.gz AITABKPUTAJGFJ-UHFFFAOYSA-N 0 2 243.016 1.935 10 30 BDEELN CCOC(=O)[C@]12C[C@H]1C(=NO)c1ccccc1O2 ZINC000306146349 135368827 /nfs/dbraw/zinc/36/88/27/135368827.db2.gz FXCTZFMSAHZQTR-ZANVPECISA-N 0 2 247.250 1.579 10 30 in-vitro BDEELN C#CC[NH2+][C@@H](C(=O)[O-])c1ccc(Cl)c(F)c1 ZINC000051963776 166191042 /nfs/dbraw/zinc/19/10/42/166191042.db2.gz AIBRYCWZHZRZND-SNVBAGLBSA-N 0 2 241.649 1.828 10 30 BDEELN C#CC[NH2+][C@H](C(=O)[O-])c1ccc(Cl)c(F)c1 ZINC000051963774 166191901 /nfs/dbraw/zinc/19/19/01/166191901.db2.gz AIBRYCWZHZRZND-JTQLQIEISA-N 0 2 241.649 1.828 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@](C)(C2CC2)C1 ZINC000656756784 411353679 /nfs/dbraw/zinc/35/36/79/411353679.db2.gz HKLIECYWQFWPHL-PWSUYJOCSA-N 0 2 225.288 1.127 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@](C)(C2CC2)C1 ZINC000656756784 411353683 /nfs/dbraw/zinc/35/36/83/411353683.db2.gz HKLIECYWQFWPHL-PWSUYJOCSA-N 0 2 225.288 1.127 10 30 BDEELN COc1cc([N+](=O)[O-])cc2c1[nH]cc(C#N)c2=O ZINC000031777181 175017761 /nfs/dbraw/zinc/01/77/61/175017761.db2.gz JCEPZAWNXDUVPK-UHFFFAOYSA-N 0 2 245.194 1.729 10 30 BDEELN C#C[C@H](Nc1cc[nH+]c(C(=O)[O-])c1)C(C)C ZINC000300738542 582576210 /nfs/dbraw/zinc/57/62/10/582576210.db2.gz AOFQQJQLYLOXAE-JTQLQIEISA-N 0 2 218.256 1.850 10 30 BDEELN C=C(C)CS(=O)(=O)Nc1nc(C)cs1 ZINC000223443866 640562090 /nfs/dbraw/zinc/56/20/90/640562090.db2.gz KOABQVUKOFCDLA-UHFFFAOYSA-N 0 2 232.330 1.769 10 30 BDEELN C#CC[NH2+][C@@](C)(C(=O)[O-])c1ccccc1Cl ZINC000041730853 166191340 /nfs/dbraw/zinc/19/13/40/166191340.db2.gz HCYJCVLSSCYWIK-GFCCVEGCSA-N 0 2 237.686 1.863 10 30 BDEELN C=C(Cl)CNC(=O)C(F)(F)Br ZINC000306394654 343765356 /nfs/dbraw/zinc/76/53/56/343765356.db2.gz GBYHSPGTORDOMX-UHFFFAOYSA-N 0 2 248.454 1.843 10 30 BDEELN C#CCN1N=C(c2ccsc2)CC1=O ZINC000409440540 343852224 /nfs/dbraw/zinc/85/22/24/343852224.db2.gz ULOLHZQJLFOHQL-UHFFFAOYSA-N 0 2 204.254 1.950 10 30 BDEELN C#CCn1[nH]c(-c2ccsc2)cc1=O ZINC000409440540 343852225 /nfs/dbraw/zinc/85/22/25/343852225.db2.gz ULOLHZQJLFOHQL-UHFFFAOYSA-N 0 2 204.254 1.950 10 30 BDEELN CC(=O)c1cc(C#N)c(=O)[nH]c1-c1ccncc1 ZINC000034182385 345818869 /nfs/dbraw/zinc/81/88/69/345818869.db2.gz RNEUGPGETJAEOD-UHFFFAOYSA-N 0 2 239.234 1.923 10 30 BDEELN CC[C@@H](C#N)[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875738 347237701 /nfs/dbraw/zinc/23/77/01/347237701.db2.gz LQOAKIASDXVZDV-GXSJLCMTSA-N 0 2 210.277 1.475 10 30 BDEELN CC[C@@H](C#N)[N@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875738 347237705 /nfs/dbraw/zinc/23/77/05/347237705.db2.gz LQOAKIASDXVZDV-GXSJLCMTSA-N 0 2 210.277 1.475 10 30 BDEELN Cc1ncc(CO)c(CS)c1S ZINC000039104993 180160254 /nfs/dbraw/zinc/16/02/54/180160254.db2.gz GEXTXOCASIIAPR-UHFFFAOYSA-N 0 2 201.316 1.601 10 30 BDEELN N#CCN1N=C(c2ccncc2)CC1=O ZINC000409437167 350480323 /nfs/dbraw/zinc/48/03/23/350480323.db2.gz FBPMJVWXTWQWQS-UHFFFAOYSA-N 0 2 200.201 1.174 10 30 BDEELN N#CCn1[nH]c(-c2ccncc2)cc1=O ZINC000409437167 350480325 /nfs/dbraw/zinc/48/03/25/350480325.db2.gz FBPMJVWXTWQWQS-UHFFFAOYSA-N 0 2 200.201 1.174 10 30 BDEELN N/C(CCCC[N@@H+]1CCc2ccccc2C1)=[NH+]/O ZINC000049580126 181182403 /nfs/dbraw/zinc/18/24/03/181182403.db2.gz KTZBNLAXDZQULP-UHFFFAOYSA-N 0 2 247.342 1.961 10 30 BDEELN CCOC(=O)c1cc([N+](=O)[O-])cc(C#N)c1O ZINC000575391956 386964847 /nfs/dbraw/zinc/96/48/47/386964847.db2.gz YTCGUQJWXUEQHH-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN N#Cc1cc(O)c(OC(F)F)cc1[N+](=O)[O-] ZINC000575663416 387287656 /nfs/dbraw/zinc/28/76/56/387287656.db2.gz YYVHQLJQZZJUJM-UHFFFAOYSA-N 0 2 230.126 1.773 10 30 BDEELN C=CCN1C(=O)/C(=N/O)c2ccccc21 ZINC000101253554 166350864 /nfs/dbraw/zinc/35/08/64/166350864.db2.gz AHZYYNWKSVWDPG-ZRDIBKRKSA-N 0 2 202.213 1.398 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@@H+](C)Cc1ccccc1OC ZINC000304229679 411355366 /nfs/dbraw/zinc/35/53/66/411355366.db2.gz RHGIEKBBNUWCRB-NSHDSACASA-N 0 2 235.283 1.766 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@H+](C)Cc1ccccc1OC ZINC000304229679 411355372 /nfs/dbraw/zinc/35/53/72/411355372.db2.gz RHGIEKBBNUWCRB-NSHDSACASA-N 0 2 235.283 1.766 10 30 BDEELN CCOC(=O)[C@H](C#N)CC(=O)c1ccccc1 ZINC000020198513 170263217 /nfs/dbraw/zinc/26/32/17/170263217.db2.gz RUJHSLCAIKFIGF-NSHDSACASA-N 0 2 231.251 1.962 10 30 BDEELN C[C@@]1(C#N)CC[N@H+](Cc2occc2C(=O)[O-])C1 ZINC000694561077 976699099 /nfs/dbraw/zinc/69/90/99/976699099.db2.gz ONLOWHZUGSJQHB-LBPRGKRZSA-N 0 2 234.255 1.713 10 30 BDEELN C[C@@]1(C#N)CC[N@@H+](Cc2occc2C(=O)[O-])C1 ZINC000694561077 976699103 /nfs/dbraw/zinc/69/91/03/976699103.db2.gz ONLOWHZUGSJQHB-LBPRGKRZSA-N 0 2 234.255 1.713 10 30 BDEELN C#CC[NH2+][C@](C)(C(=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000697975732 976873916 /nfs/dbraw/zinc/87/39/16/976873916.db2.gz XLLHLUSGMBGIAF-LBPRGKRZSA-N 0 2 248.238 1.117 10 30 BDEELN N#Cc1cccc(Cn2c[nH+]c(C(=O)[O-])c2)c1 ZINC000236478199 346242599 /nfs/dbraw/zinc/24/25/99/346242599.db2.gz TWBGOUVVMXOXFV-UHFFFAOYSA-N 0 2 227.223 1.501 10 30 BDEELN C=CCN1c2cc(C)ccc2/C(=N\O)C1=O ZINC000202274613 347995718 /nfs/dbraw/zinc/99/57/18/347995718.db2.gz XGEXFBORUCQRFD-ACCUITESSA-N 0 2 216.240 1.706 10 30 BDEELN C#CC[NH+]1CCC([NH2+]Cc2ccco2)CC1 ZINC000037184266 188324619 /nfs/dbraw/zinc/32/46/19/188324619.db2.gz FMPHTBHGHSAARV-UHFFFAOYSA-N 0 2 218.300 1.467 10 30 BDEELN N#CCC[N@@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000061895248 181038133 /nfs/dbraw/zinc/03/81/33/181038133.db2.gz MZPVELQQFMGEBC-SNVBAGLBSA-N 0 2 236.296 1.646 10 30 BDEELN N#CCC[N@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000061895248 181038134 /nfs/dbraw/zinc/03/81/34/181038134.db2.gz MZPVELQQFMGEBC-SNVBAGLBSA-N 0 2 236.296 1.646 10 30 BDEELN N#Cc1cc(CCCO)c(C(F)(F)F)[nH]c1=O ZINC000022216082 181084844 /nfs/dbraw/zinc/08/48/44/181084844.db2.gz NLVTWTDLTFVQCT-UHFFFAOYSA-N 0 2 246.188 1.190 10 30 BDEELN N#Cc1ccc([C@@H]2CS[C@@H](C(=O)[O-])[NH2+]2)cc1 ZINC000034926006 181130229 /nfs/dbraw/zinc/13/02/29/181130229.db2.gz LAKLNLLJRBWSDU-UWVGGRQHSA-N 0 2 234.280 1.346 10 30 BDEELN CCOc1cccc2c1[nH]cc(C#N)c2=O ZINC000019518901 371157540 /nfs/dbraw/zinc/15/75/40/371157540.db2.gz OHYKCJCRMSLSIA-UHFFFAOYSA-N 0 2 214.224 1.798 10 30 BDEELN N#Cc1cc(Br)c([N+](=O)[O-])cc1O ZINC000038675793 372739304 /nfs/dbraw/zinc/73/93/04/372739304.db2.gz YQOLSVIEGBLDEN-UHFFFAOYSA-N 0 2 243.016 1.935 10 30 BDEELN CCOC(=O)c1cc(O)cc(C#N)c1[N+](=O)[O-] ZINC000575391317 386958977 /nfs/dbraw/zinc/95/89/77/386958977.db2.gz CXGRLTYEUFBRIV-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN C#CC[NH2+][C@@H](C(=O)[O-])c1ccc(O)c(Cl)c1 ZINC000051963783 166189979 /nfs/dbraw/zinc/18/99/79/166189979.db2.gz CAQNEVKMUSGLBE-SNVBAGLBSA-N 0 2 239.658 1.394 10 30 BDEELN CCN1c2ccc(C)cc2C(=NO)C1=O ZINC000242495182 521730712 /nfs/dbraw/zinc/73/07/12/521730712.db2.gz FYFHKSGPZGOLLV-UHFFFAOYSA-N 0 2 204.229 1.540 10 30 BDEELN C#CCCCNc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757177228 582552519 /nfs/dbraw/zinc/55/25/19/582552519.db2.gz LUWKFGFVWXYQFH-UHFFFAOYSA-N 0 2 218.256 1.914 10 30 BDEELN C#CCC(C)(C)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000757176748 586433396 /nfs/dbraw/zinc/43/33/96/586433396.db2.gz AWKQVDUOMANJKJ-UHFFFAOYSA-N 0 2 218.256 1.416 10 30 BDEELN C#CCN(CCC)c1[nH+]cccc1C(=O)[O-] ZINC000122521893 589599558 /nfs/dbraw/zinc/59/95/58/589599558.db2.gz CIJUSEPOADMUEX-UHFFFAOYSA-N 0 2 218.256 1.629 10 30 BDEELN C#CC[C@@H](CC)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000123128633 589665316 /nfs/dbraw/zinc/66/53/16/589665316.db2.gz XMAJRQXZTROJCT-SNVBAGLBSA-N 0 2 218.256 1.994 10 30 BDEELN CC#CCCNc1cc[nH+]c(C(=O)[O-])c1 ZINC000124408701 589988639 /nfs/dbraw/zinc/98/86/39/589988639.db2.gz CGKUFTYUSPUJNE-UHFFFAOYSA-N 0 2 204.229 1.605 10 30 BDEELN CC#CCCNc1ccc(C(=O)[O-])c[nH+]1 ZINC000125854813 590193926 /nfs/dbraw/zinc/19/39/26/590193926.db2.gz DDUIFERZBHOGQJ-UHFFFAOYSA-N 0 2 204.229 1.605 10 30 BDEELN C#CC(C)(C)Nc1nc(C)[nH+]cc1C(=O)[O-] ZINC000300931223 592525840 /nfs/dbraw/zinc/52/58/40/592525840.db2.gz RAUJRMYBZHAGSX-UHFFFAOYSA-N 0 2 219.244 1.307 10 30 BDEELN C#CC[C@H](COC)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000716890011 977863298 /nfs/dbraw/zinc/86/32/98/977863298.db2.gz UFLSVJYIIHEOKZ-SNVBAGLBSA-N 0 2 234.255 1.230 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@@H](C(C)(C)C)C1 ZINC000708902989 977447235 /nfs/dbraw/zinc/44/72/35/977447235.db2.gz WYADPVWMABSCDU-VHSXEESVSA-N 0 2 227.304 1.373 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@@H](C(C)(C)C)C1 ZINC000708902989 977447242 /nfs/dbraw/zinc/44/72/42/977447242.db2.gz WYADPVWMABSCDU-VHSXEESVSA-N 0 2 227.304 1.373 10 30 BDEELN C#C[C@H](CCC)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957824 538905705 /nfs/dbraw/zinc/90/57/05/538905705.db2.gz HPXPKTGVKRPDBN-SSDOTTSWSA-N 0 2 205.204 1.098 10 30 BDEELN Cc1cc([N+](=O)[O-])ccc1/C(C#N)=N/O ZINC000584611749 358275560 /nfs/dbraw/zinc/27/55/60/358275560.db2.gz RLXQWIPZRCZTRR-PKNBQFBNSA-N 0 2 205.173 1.605 10 30 BDEELN C/C=C/[C@@H](CC#N)NC(=O)C(F)(F)F ZINC000584610264 358273024 /nfs/dbraw/zinc/27/30/24/358273024.db2.gz VWSVUTOIFUKOTA-SZKDQXIBSA-N 0 2 206.167 1.523 10 30 BDEELN C#CCONC(=O)c1cc(CCC)c(C)[nH]c1=O ZINC000584632725 358315287 /nfs/dbraw/zinc/31/52/87/358315287.db2.gz JXBNYJKBXFHZNB-UHFFFAOYSA-N 0 2 248.282 1.343 10 30 BDEELN CC(F)(F)C(=O)[C@@H](C#N)c1ccncc1 ZINC000300836841 360532073 /nfs/dbraw/zinc/53/20/73/360532073.db2.gz DLZLYRSDPAKBGQ-QMMMGPOBSA-N 0 2 210.183 1.913 10 30 BDEELN N#Cc1c(=O)[nH]ncc1N1CCCCC1 ZINC000073666652 132398152 /nfs/dbraw/zinc/39/81/52/132398152.db2.gz UXPGLWCEULDPFB-UHFFFAOYSA-N 0 2 204.233 1.044 10 30 BDEELN CN(C)c1ccc([C@](C)(C#N)NCCO)cc1 ZINC000053708138 172561279 /nfs/dbraw/zinc/56/12/79/172561279.db2.gz KTAJUGABBKIBMR-ZDUSSCGKSA-N 0 2 233.315 1.073 10 30 BDEELN C#CC[C@@H](CC)Nc1[nH+]cccc1C(=O)[O-] ZINC000228975494 640908603 /nfs/dbraw/zinc/90/86/03/640908603.db2.gz PAPBXNBBNBOGIX-SECBINFHSA-N 0 2 218.256 1.994 10 30 BDEELN C/C(=N\O)c1nnc(-c2cccnc2)s1 ZINC000145125401 345929909 /nfs/dbraw/zinc/92/99/09/345929909.db2.gz IOXHXGCJIHHVTR-AWNIVKPZSA-N 0 2 220.257 1.798 10 30 BDEELN N#Cc1cccc([C@@H]2CN(C(=O)[O-])CC[NH2+]2)c1 ZINC000616631543 351105484 /nfs/dbraw/zinc/10/54/84/351105484.db2.gz ARNHZPLPTNBMIL-NSHDSACASA-N 0 2 231.255 1.183 10 30 BDEELN C#CCO[NH+]=c1cc(C)[nH]cc1C(=O)[O-] ZINC000307688339 352921059 /nfs/dbraw/zinc/92/10/59/352921059.db2.gz GYKKBAJRMXAWNM-UHFFFAOYSA-N 0 2 206.201 1.065 10 30 BDEELN N#Cc1c[nH]c2cccc([N+](=O)[O-])c2c1=O ZINC000095937889 188321809 /nfs/dbraw/zinc/32/18/09/188321809.db2.gz HMNQOIZFNLOFBI-UHFFFAOYSA-N 0 2 215.168 1.308 10 30 BDEELN N/N=C\c1cc(Cl)cc(Cl)c1O ZINC000095917762 181185769 /nfs/dbraw/zinc/18/57/69/181185769.db2.gz MFGATNXEAQDBJY-JYOAFUTRSA-N 0 2 205.044 1.992 10 30 BDEELN CC(C)N(C(=O)C[N+](=O)[O-])c1ccccc1 ZINC000584647561 358302235 /nfs/dbraw/zinc/30/22/35/358302235.db2.gz OWASZKBTLSZFMF-UHFFFAOYSA-N 0 2 222.244 1.705 10 30 BDEELN C#C[C@H](CC)NC(=O)C(F)(F)Br ZINC000306547478 360418592 /nfs/dbraw/zinc/41/85/92/360418592.db2.gz LQVDJDMNWMQKHC-RXMQYKEDSA-N 0 2 240.047 1.502 10 30 BDEELN N#CC(C#N)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000019535044 368370696 /nfs/dbraw/zinc/37/06/96/368370696.db2.gz CXERJXNULIYBSF-UHFFFAOYSA-N 0 2 232.155 1.634 10 30 BDEELN COC(=O)c1cc(C#N)cc(Cl)c1O ZINC000307429037 386650162 /nfs/dbraw/zinc/65/01/62/386650162.db2.gz SZIZUAFKOSYGJF-UHFFFAOYSA-N 0 2 211.604 1.704 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@@](C)(C2CC2)C1 ZINC000656756781 411352543 /nfs/dbraw/zinc/35/25/43/411352543.db2.gz HKLIECYWQFWPHL-CMPLNLGQSA-N 0 2 225.288 1.127 10 30 BDEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@@](C)(C2CC2)C1 ZINC000656756781 411352547 /nfs/dbraw/zinc/35/25/47/411352547.db2.gz HKLIECYWQFWPHL-CMPLNLGQSA-N 0 2 225.288 1.127 10 30 BDEELN C#C[C@@H]1CCCN1c1cc[nH+]c(C(=O)[O-])c1 ZINC000757180508 643357655 /nfs/dbraw/zinc/35/76/55/643357655.db2.gz UMODZHAJNZQCRK-SECBINFHSA-N 0 2 216.240 1.382 10 30 BDEELN C#CC[C@H](C)Nc1nc(C)[nH+]cc1C(=O)[O-] ZINC000300951856 645899286 /nfs/dbraw/zinc/89/92/86/645899286.db2.gz UHQGNKAMSUAQMZ-ZETCQYMHSA-N 0 2 219.244 1.307 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+](C)Cc1occc1C ZINC000379886912 971663542 /nfs/dbraw/zinc/66/35/42/971663542.db2.gz YJOFXEFASLJARU-SECBINFHSA-N 0 2 209.245 1.659 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+](C)Cc1occc1C ZINC000379886912 971663545 /nfs/dbraw/zinc/66/35/45/971663545.db2.gz YJOFXEFASLJARU-SECBINFHSA-N 0 2 209.245 1.659 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](CC)O[C@@H](C)C1 ZINC000689095940 976219421 /nfs/dbraw/zinc/21/94/21/976219421.db2.gz HFVJUACYBWLYGN-IVZWLZJFSA-N 0 2 213.277 1.125 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](CC)O[C@@H](C)C1 ZINC000689095940 976219433 /nfs/dbraw/zinc/21/94/33/976219433.db2.gz HFVJUACYBWLYGN-IVZWLZJFSA-N 0 2 213.277 1.125 10 30 BDEELN C=CC[N@H+](CCC(=O)[O-])CC(=O)OC(C)(C)C ZINC000715710345 977778456 /nfs/dbraw/zinc/77/84/56/977778456.db2.gz QDZDZAUNCFWPNK-UHFFFAOYSA-N 0 2 243.303 1.291 10 30 BDEELN C=CC[N@@H+](CCC(=O)[O-])CC(=O)OC(C)(C)C ZINC000715710345 977778449 /nfs/dbraw/zinc/77/84/49/977778449.db2.gz QDZDZAUNCFWPNK-UHFFFAOYSA-N 0 2 243.303 1.291 10 30 BDEELN COC(=O)c1ccc(Cl)c(O)c1C#N ZINC000306652450 361862827 /nfs/dbraw/zinc/86/28/27/361862827.db2.gz TYDZGFJQMAJKJD-UHFFFAOYSA-N 0 2 211.604 1.704 10 30 BDEELN C=CCOC(=O)NOC(=O)OCC=C ZINC000098178226 188322353 /nfs/dbraw/zinc/32/23/53/188322353.db2.gz YXWXYBAAWPYTDC-UHFFFAOYSA-N 0 2 201.178 1.153 10 30 BDEELN N#Cc1ccc([C@H]2CS[C@H](C(=O)[O-])[NH2+]2)cc1 ZINC000034926005 181130099 /nfs/dbraw/zinc/13/00/99/181130099.db2.gz LAKLNLLJRBWSDU-NXEZZACHSA-N 0 2 234.280 1.346 10 30 BDEELN C#C[C@H](C)Nc1cc(C)[nH+]c(C(=O)[O-])c1 ZINC000306220870 359346770 /nfs/dbraw/zinc/34/67/70/359346770.db2.gz IMBCWEBEHDFIKM-ZETCQYMHSA-N 0 2 204.229 1.522 10 30 BDEELN CCOC(=O)c1cc(F)c(O)c(C#N)c1 ZINC000261332939 386018767 /nfs/dbraw/zinc/01/87/67/386018767.db2.gz WUSDNYUXMKRCBT-UHFFFAOYSA-N 0 2 209.176 1.580 10 30 BDEELN CCOC(=O)Cc1cc(C#N)cc(C=O)c1O ZINC000575390713 386960216 /nfs/dbraw/zinc/96/02/16/386960216.db2.gz SWAMVFXXYPVMTQ-UHFFFAOYSA-N 0 2 233.223 1.182 10 30 BDEELN N#Cc1cc(O)cc(OC(F)F)c1[N+](=O)[O-] ZINC000575662971 387269450 /nfs/dbraw/zinc/26/94/50/387269450.db2.gz NAZZFXWQWKMTAO-UHFFFAOYSA-N 0 2 230.126 1.773 10 30 BDEELN C#CC[NH2+][C@H](C(=O)[O-])c1ccc(F)c(F)c1 ZINC000051963492 166192243 /nfs/dbraw/zinc/19/22/43/166192243.db2.gz ZXDDVXWTJGPCAW-JTQLQIEISA-N 0 2 225.194 1.313 10 30 BDEELN CC[C@@H]1CSC(N[C@@H]2CC[N@@H+](C)C2)=[NH+]1 ZINC000042548578 171114673 /nfs/dbraw/zinc/11/46/73/171114673.db2.gz XLNQJDRMYBASOH-RKDXNWHRSA-N 0 2 213.350 1.162 10 30 BDEELN COc1ccc(C)c2c1[nH]cc(C#N)c2=O ZINC000100673349 175070839 /nfs/dbraw/zinc/07/08/39/175070839.db2.gz UZBMTFAHWOHKAE-UHFFFAOYSA-N 0 2 214.224 1.717 10 30 BDEELN C#C[C@H]1CCCN1c1[nH+]cccc1C(=O)[O-] ZINC000757180534 582553651 /nfs/dbraw/zinc/55/36/51/582553651.db2.gz WXIBLUMFXJSZOM-VIFPVBQESA-N 0 2 216.240 1.382 10 30 BDEELN C#CCN(CC)c1ccc(C(=O)[O-])c[nH+]1 ZINC000130204928 591447823 /nfs/dbraw/zinc/44/78/23/591447823.db2.gz AKBYRAXXRXCDAP-UHFFFAOYSA-N 0 2 204.229 1.239 10 30 BDEELN C#C[C@H](Nc1cccc(C(=O)[O-])[nH+]1)C(C)C ZINC000301017240 592527031 /nfs/dbraw/zinc/52/70/31/592527031.db2.gz ZYEFWMXWJZLMNH-VIFPVBQESA-N 0 2 218.256 1.850 10 30 BDEELN C#C[C@@H](CC)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000229995749 633005879 /nfs/dbraw/zinc/00/58/79/633005879.db2.gz MHAUCTCOFUVNOD-VIFPVBQESA-N 0 2 204.229 1.604 10 30 BDEELN C#CC[N@H+](CC(=O)[O-])Cc1csc(C)c1 ZINC000379895394 951175766 /nfs/dbraw/zinc/17/57/66/951175766.db2.gz CHHMFZNSCRBYKI-UHFFFAOYSA-N 0 2 223.297 1.576 10 30 BDEELN C#CC[N@@H+](CC(=O)[O-])Cc1csc(C)c1 ZINC000379895394 951175772 /nfs/dbraw/zinc/17/57/72/951175772.db2.gz CHHMFZNSCRBYKI-UHFFFAOYSA-N 0 2 223.297 1.576 10 30 BDEELN C#CCC[N@@H+](CC)CC(F)(F)C(=O)[O-] ZINC000685957409 538904227 /nfs/dbraw/zinc/90/42/27/538904227.db2.gz QWCHWFFYTDHPEL-UHFFFAOYSA-N 0 2 205.204 1.052 10 30 BDEELN C#CCC[N@H+](CC)CC(F)(F)C(=O)[O-] ZINC000685957409 538904228 /nfs/dbraw/zinc/90/42/28/538904228.db2.gz QWCHWFFYTDHPEL-UHFFFAOYSA-N 0 2 205.204 1.052 10 30 BDEELN C#CC[NH2+][C@@](C)(C(=O)[O-])c1ccc(F)cc1F ZINC000041730734 166190872 /nfs/dbraw/zinc/19/08/72/166190872.db2.gz OGFUTYSSFAPSAL-GFCCVEGCSA-N 0 2 239.221 1.487 10 30 BDEELN C#CC[NH2+][C@](C)(C(=O)[O-])c1ccccc1F ZINC000041731138 166192340 /nfs/dbraw/zinc/19/23/40/166192340.db2.gz ITGMUOPBDMMOEW-LBPRGKRZSA-N 0 2 221.231 1.348 10 30 BDEELN N#CC1CCN(c2[nH+]cccc2C(=O)[O-])CC1 ZINC000409429244 343805191 /nfs/dbraw/zinc/80/51/91/343805191.db2.gz QHAMDFVCYJJVHW-UHFFFAOYSA-N 0 2 231.255 1.520 10 30 BDEELN Cc1ccc2[nH+]c(C(C#N)=N[O-])[nH]c2c1 ZINC000100174397 191062418 /nfs/dbraw/zinc/06/24/18/191062418.db2.gz IPEUWXJGNKVUTC-ZROIWOOFSA-N 0 2 200.201 1.573 10 30 BDEELN N#Cc1cccc([C@H]2CN(C(=O)[O-])CC[NH2+]2)c1 ZINC000616632785 351113783 /nfs/dbraw/zinc/11/37/83/351113783.db2.gz ARNHZPLPTNBMIL-LLVKDONJSA-N 0 2 231.255 1.183 10 30 BDEELN C[C@@H](CC#N)NS(=O)(=O)[C@@H](C)C(F)(F)F ZINC000184370200 353650909 /nfs/dbraw/zinc/65/09/09/353650909.db2.gz KSOZWIUWQNTEOR-WDSKDSINSA-N 0 2 244.238 1.159 10 30 BDEELN C=CC[NH+]1CCN(C(=S)[S-])CC1 ZINC000031573801 356696213 /nfs/dbraw/zinc/69/62/13/356696213.db2.gz UOHVGMNQYLLCLI-UHFFFAOYSA-N 0 2 202.348 1.005 10 30 BDEELN CC#CCONC(=O)c1cc(CC)c(C)[nH]c1=O ZINC000584633183 358316388 /nfs/dbraw/zinc/31/63/88/358316388.db2.gz YRRJPHNRRAVRMN-UHFFFAOYSA-N 0 2 248.282 1.343 10 30 BDEELN CCOC(=O)C(=O)[C@H](C#N)c1cccs1 ZINC000016038919 385388494 /nfs/dbraw/zinc/38/84/94/385388494.db2.gz XMIAEZWELLOEML-SSDOTTSWSA-N 0 2 223.253 1.487 10 30 BDEELN CCN(C[C@H](C)C#N)c1ccc([NH3+])cc1C(=O)[O-] ZINC000042449121 169889020 /nfs/dbraw/zinc/88/90/20/169889020.db2.gz ZPQDIVZNPKLGEQ-SECBINFHSA-N 0 2 247.298 1.953 10 30 BDEELN CCOC(=O)[C@@H](C#N)CC(=O)c1ccccc1 ZINC000020198515 170244435 /nfs/dbraw/zinc/24/44/35/170244435.db2.gz RUJHSLCAIKFIGF-LLVKDONJSA-N 0 2 231.251 1.962 10 30 BDEELN C[C@H](CC#N)N(C)c1ccc([NH3+])cc1C(=O)[O-] ZINC000063098150 176596506 /nfs/dbraw/zinc/59/65/06/176596506.db2.gz PZQZANTYYXZMOB-MRVPVSSYSA-N 0 2 233.271 1.705 10 30 BDEELN C#CCC(C)(C)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000757176746 582552455 /nfs/dbraw/zinc/55/24/55/582552455.db2.gz AORVZXAWEGAVSC-UHFFFAOYSA-N 0 2 218.256 1.994 10 30 BDEELN C#CCN(c1[nH+]cccc1C(=O)[O-])C1CC1 ZINC000757177248 582552725 /nfs/dbraw/zinc/55/27/25/582552725.db2.gz NJJKUYXQDFFFMX-UHFFFAOYSA-N 0 2 216.240 1.382 10 30 BDEELN C#CCN(CC)c1[nH+]cccc1C(=O)[O-] ZINC000134183028 583583110 /nfs/dbraw/zinc/58/31/10/583583110.db2.gz VFNKQCJTXIDCDE-UHFFFAOYSA-N 0 2 204.229 1.239 10 30 BDEELN C#CC[C@H](C)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000123129723 589665399 /nfs/dbraw/zinc/66/53/99/589665399.db2.gz GKMCYWOQRNSYMG-QMMMGPOBSA-N 0 2 204.229 1.604 10 30 BDEELN C#C[C@@H](CC)Nc1[nH+]cccc1C(=O)[O-] ZINC000229995786 633005998 /nfs/dbraw/zinc/00/59/98/633005998.db2.gz XDVVMZKXFQSBFC-QMMMGPOBSA-N 0 2 204.229 1.604 10 30 BDEELN C=C(Cl)C[N@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000692334892 976422838 /nfs/dbraw/zinc/42/28/38/976422838.db2.gz DCDNUFQMOLZMPD-JTQLQIEISA-N 0 2 233.695 1.305 10 30 BDEELN C=C(Cl)C[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000692334892 976422843 /nfs/dbraw/zinc/42/28/43/976422843.db2.gz DCDNUFQMOLZMPD-JTQLQIEISA-N 0 2 233.695 1.305 10 30 BDEELN COCC#CC[N@@H+]1Cc2ccc(C(=O)[O-])cc2C1 ZINC000694822889 976725948 /nfs/dbraw/zinc/72/59/48/976725948.db2.gz FHKHGRSBZRMSAN-UHFFFAOYSA-N 0 2 245.278 1.350 10 30 BDEELN COCC#CC[N@H+]1Cc2ccc(C(=O)[O-])cc2C1 ZINC000694822889 976725956 /nfs/dbraw/zinc/72/59/56/976725956.db2.gz FHKHGRSBZRMSAN-UHFFFAOYSA-N 0 2 245.278 1.350 10 30 BDEELN C#CC[NH2+][C@@](C)(C(=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000697975729 976874024 /nfs/dbraw/zinc/87/40/24/976874024.db2.gz XLLHLUSGMBGIAF-GFCCVEGCSA-N 0 2 248.238 1.117 10 30 BDEELN N#Cc1ccc([C@@H]2CN(C(=O)[O-])CC[NH2+]2)cc1 ZINC000616632611 343527113 /nfs/dbraw/zinc/52/71/13/343527113.db2.gz SDDNUOKDRADKOP-NSHDSACASA-N 0 2 231.255 1.183 10 30 BDEELN C#C[C@@H](C)NC(=O)c1ccccc1S ZINC000235176279 344834339 /nfs/dbraw/zinc/83/43/39/344834339.db2.gz TUOVWEHMLQQEEY-MRVPVSSYSA-N 0 2 205.282 1.727 10 30 BDEELN CCOC(C[C@H](C#N)C(=O)OC)OCC ZINC000039119388 344910449 /nfs/dbraw/zinc/91/04/49/344910449.db2.gz YALZVCXTKKLTHU-MRVPVSSYSA-N 0 2 215.249 1.088 10 30 BDEELN CCOC(CC(C#N)C(=O)OC)OCC ZINC000039119388 344910452 /nfs/dbraw/zinc/91/04/52/344910452.db2.gz YALZVCXTKKLTHU-MRVPVSSYSA-N 0 2 215.249 1.088 10 30 BDEELN O=C(NO)c1ccc(Cl)c(Cl)c1O ZINC000307608138 352667171 /nfs/dbraw/zinc/66/71/71/352667171.db2.gz CNORFIJQOVOWDT-UHFFFAOYSA-N 0 2 222.027 1.818 10 30 BDEELN O=C(/C=N/O)Nc1cccc2ncccc21 ZINC000020494314 384618023 /nfs/dbraw/zinc/61/80/23/384618023.db2.gz KLJBOVFRYQONJT-NTUHNPAUSA-N 0 2 215.212 1.633 10 30 BDEELN CCCN(C(=O)C[N+](=O)[O-])c1ccccc1 ZINC000584626940 387503600 /nfs/dbraw/zinc/50/36/00/387503600.db2.gz RMPPYTLNNJFJIK-UHFFFAOYSA-N 0 2 222.244 1.706 10 30 BDEELN CCOC(=O)C(O)=C(C#N)c1ccco1 ZINC000072417189 170184007 /nfs/dbraw/zinc/18/40/07/170184007.db2.gz ZIJIXTCESTTZDW-ZETCQYMHSA-N 0 2 207.185 1.019 10 30 BDEELN CCOC(=O)C(=O)[C@@H](C#N)c1ccco1 ZINC000072417189 170184009 /nfs/dbraw/zinc/18/40/09/170184009.db2.gz ZIJIXTCESTTZDW-ZETCQYMHSA-N 0 2 207.185 1.019 10 30 BDEELN CCOC(=O)C(=O)C(C#N)c1ccco1 ZINC000072417189 170184011 /nfs/dbraw/zinc/18/40/11/170184011.db2.gz ZIJIXTCESTTZDW-ZETCQYMHSA-N 0 2 207.185 1.019 10 30 BDEELN C=CCS(=O)(=O)Nc1ncc(C)s1 ZINC000223423839 640562044 /nfs/dbraw/zinc/56/20/44/640562044.db2.gz MKHGBBCORHAUIH-UHFFFAOYSA-N 0 2 218.303 1.379 10 30 BDEELN C[C@]1(C#N)CC[N@H+](Cc2occc2C(=O)[O-])C1 ZINC000694561075 976699772 /nfs/dbraw/zinc/69/97/72/976699772.db2.gz ONLOWHZUGSJQHB-GFCCVEGCSA-N 0 2 234.255 1.713 10 30 BDEELN C[C@]1(C#N)CC[N@@H+](Cc2occc2C(=O)[O-])C1 ZINC000694561075 976699777 /nfs/dbraw/zinc/69/97/77/976699777.db2.gz ONLOWHZUGSJQHB-GFCCVEGCSA-N 0 2 234.255 1.713 10 30 BDEELN C=C(Br)CNC(=O)C(F)(F)Cl ZINC000306463836 343823398 /nfs/dbraw/zinc/82/33/98/343823398.db2.gz LSRXQZJGMQEFQX-UHFFFAOYSA-N 0 2 248.454 1.843 10 30 BDEELN CC[C@@H](C#N)[NH+]1CCC(C)(C(=O)[O-])CC1 ZINC000062844054 347181982 /nfs/dbraw/zinc/18/19/82/347181982.db2.gz WSXAWOCOJNPSBQ-VIFPVBQESA-N 0 2 210.277 1.475 10 30 BDEELN N#CC[N@H+]1CC[C@@H]2CC[C@H](C(=O)[O-])C[C@@H]21 ZINC000306769321 350997827 /nfs/dbraw/zinc/99/78/27/350997827.db2.gz AVBYRRUXDCQNOA-GUBZILKMSA-N 0 2 208.261 1.085 10 30 BDEELN N#CC[N@@H+]1CC[C@@H]2CC[C@H](C(=O)[O-])C[C@@H]21 ZINC000306769321 350997829 /nfs/dbraw/zinc/99/78/29/350997829.db2.gz AVBYRRUXDCQNOA-GUBZILKMSA-N 0 2 208.261 1.085 10 30 BDEELN N#CCC[N@@H+](Cc1occc1C(=O)[O-])C1CC1 ZINC000042547250 181037621 /nfs/dbraw/zinc/03/76/21/181037621.db2.gz RGJBKESJPNTFKK-UHFFFAOYSA-N 0 2 234.255 1.856 10 30 BDEELN N#CCC[N@H+](Cc1occc1C(=O)[O-])C1CC1 ZINC000042547250 181037622 /nfs/dbraw/zinc/03/76/22/181037622.db2.gz RGJBKESJPNTFKK-UHFFFAOYSA-N 0 2 234.255 1.856 10 30 BDEELN CSc1cnc(/C(Cl)=N/O)nc1 ZINC000584629152 358298479 /nfs/dbraw/zinc/29/84/79/358298479.db2.gz IOGAEJVNAKGBIU-YHYXMXQVSA-N 0 2 203.654 1.573 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC000306179078 358991214 /nfs/dbraw/zinc/99/12/14/358991214.db2.gz QPICZOMQAXDCRQ-IVZWLZJFSA-N 0 2 210.277 1.331 10 30 BDEELN CC[C@H](C#N)[N@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC000306179078 358991220 /nfs/dbraw/zinc/99/12/20/358991220.db2.gz QPICZOMQAXDCRQ-IVZWLZJFSA-N 0 2 210.277 1.331 10 30 BDEELN C#CC(C)(C)Nc1cccc(C(=O)[O-])[nH+]1 ZINC000069682850 359770564 /nfs/dbraw/zinc/77/05/64/359770564.db2.gz OHFJAJMGFQNGQZ-UHFFFAOYSA-N 0 2 204.229 1.604 10 30 BDEELN N#Cc1cc(=O)[nH]c(OC(F)(F)F)c1 ZINC000238727714 361371808 /nfs/dbraw/zinc/37/18/08/361371808.db2.gz SXLNBPGQSJPWJW-UHFFFAOYSA-N 0 2 204.107 1.557 10 30 BDEELN CN(C)c1ccc(C(=O)NOC(=O)O)cc1 ZINC000211747590 385691772 /nfs/dbraw/zinc/69/17/72/385691772.db2.gz LQQAUKZENZDZLK-UHFFFAOYSA-N 0 2 224.216 1.092 10 30 BDEELN CCOC(=O)c1cc([N+](=O)[O-])c(C#N)cc1O ZINC000575391380 386958555 /nfs/dbraw/zinc/95/85/55/386958555.db2.gz FBTUREUSQTXEGL-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN N#Cc1c[nH]c2cnn(-c3ccccc3)c2c1=O ZINC000089219912 387405527 /nfs/dbraw/zinc/40/55/27/387405527.db2.gz LNWUFOJLFFZCGJ-UHFFFAOYSA-N 0 2 236.234 1.998 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+](C)Cc1ccoc1C ZINC000301047345 487571891 /nfs/dbraw/zinc/57/18/91/487571891.db2.gz PJWJTGDNFNJDDN-SNVBAGLBSA-N 0 2 209.245 1.659 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+](C)Cc1ccoc1C ZINC000301047345 487571895 /nfs/dbraw/zinc/57/18/95/487571895.db2.gz PJWJTGDNFNJDDN-SNVBAGLBSA-N 0 2 209.245 1.659 10 30 BDEELN C#CCCNc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757177205 582552516 /nfs/dbraw/zinc/55/25/16/582552516.db2.gz LASDNXKNWXIYRD-UHFFFAOYSA-N 0 2 204.229 1.523 10 30 BDEELN C#C[C@H](CC)Nc1nc(C)[nH+]cc1C(=O)[O-] ZINC000300910759 592524808 /nfs/dbraw/zinc/52/48/08/592524808.db2.gz OTMGLFZDCFALKT-MRVPVSSYSA-N 0 2 219.244 1.307 10 30 BDEELN C=CC[N@H+](CC(F)(F)C(=O)[O-])C(C)C ZINC000685958291 538905494 /nfs/dbraw/zinc/90/54/94/538905494.db2.gz WOWXZUDLQHEEEZ-UHFFFAOYSA-N 0 2 207.220 1.603 10 30 BDEELN C=CC[N@@H+](CC(F)(F)C(=O)[O-])C(C)C ZINC000685958291 538905495 /nfs/dbraw/zinc/90/54/95/538905495.db2.gz WOWXZUDLQHEEEZ-UHFFFAOYSA-N 0 2 207.220 1.603 10 30 BDEELN CCOC(C[C@@H](C#N)C(=O)OC)OCC ZINC000039119387 344910458 /nfs/dbraw/zinc/91/04/58/344910458.db2.gz YALZVCXTKKLTHU-QMMMGPOBSA-N 0 2 215.249 1.088 10 30 BDEELN CCOC(CC(C#N)C(=O)OC)OCC ZINC000039119387 344910460 /nfs/dbraw/zinc/91/04/60/344910460.db2.gz YALZVCXTKKLTHU-QMMMGPOBSA-N 0 2 215.249 1.088 10 30 BDEELN N#Cc1ccc(Cn2c[nH+]c(C(=O)[O-])c2)cc1 ZINC000236477436 346242512 /nfs/dbraw/zinc/24/25/12/346242512.db2.gz UPNOJGFSZKUQMX-UHFFFAOYSA-N 0 2 227.223 1.501 10 30 BDEELN N#CCc1c(C(=O)O)[nH]c2[nH]ccc(=O)c21 ZINC000095937124 181047505 /nfs/dbraw/zinc/04/75/05/181047505.db2.gz DLFGEDCVAKDRBQ-UHFFFAOYSA-N 0 2 217.184 1.033 10 30 BDEELN C#CCONC(=O)c1cc(CC)c(CC)[nH]c1=O ZINC000584632140 358314886 /nfs/dbraw/zinc/31/48/86/358314886.db2.gz DKXXTUIXVFGRIF-UHFFFAOYSA-N 0 2 248.282 1.207 10 30 BDEELN CCn1[nH]c(-c2cccc(C#N)c2)cc1=O ZINC000116794273 368343702 /nfs/dbraw/zinc/34/37/02/368343702.db2.gz SFBJDRBGNIGTGD-UHFFFAOYSA-N 0 2 213.240 1.735 10 30 BDEELN C#CC(C)(C)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000070119542 374120276 /nfs/dbraw/zinc/12/02/76/374120276.db2.gz JSJUGCZDMMKNHD-UHFFFAOYSA-N 0 2 204.229 1.604 10 30 BDEELN N#Cc1c(O)cc([N+](=O)[O-])cc1Br ZINC000575691484 384643732 /nfs/dbraw/zinc/64/37/32/384643732.db2.gz MZRPUACRHLAYMI-UHFFFAOYSA-N 0 2 243.016 1.935 10 30 BDEELN CC(C)NC(=O)/C(=N/O)c1ccccc1 ZINC000013118775 167035352 /nfs/dbraw/zinc/03/53/52/167035352.db2.gz LOFNXXPXVNERGA-JLHYYAGUSA-N 0 2 206.245 1.390 10 30 BDEELN C#C[C@@H](Nc1ccc(C(=O)[O-])c[nH+]1)C(C)C ZINC000300863373 592523252 /nfs/dbraw/zinc/52/32/52/592523252.db2.gz GRYBRFPRILHJLH-SNVBAGLBSA-N 0 2 218.256 1.850 10 30 BDEELN CC#CCCNc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757180506 643358038 /nfs/dbraw/zinc/35/80/38/643358038.db2.gz UICWKGSXQZZXRU-UHFFFAOYSA-N 0 2 218.256 1.914 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](CC)C1 ZINC000689095941 976219831 /nfs/dbraw/zinc/21/98/31/976219831.db2.gz HFVJUACYBWLYGN-KXUCPTDWSA-N 0 2 213.277 1.125 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](CC)C1 ZINC000689095941 976219843 /nfs/dbraw/zinc/21/98/43/976219843.db2.gz HFVJUACYBWLYGN-KXUCPTDWSA-N 0 2 213.277 1.125 10 30 BDEELN COc1cccc2c1[nH]c1cc(C#N)nn1c2=O ZINC000100292222 342797663 /nfs/dbraw/zinc/79/76/63/342797663.db2.gz ZSNZHAMPLUMZAN-UHFFFAOYSA-N 0 2 240.222 1.056 10 30 BDEELN N#Cc1ccc([C@H]2CN(C(=O)[O-])CC[NH2+]2)cc1 ZINC000616633369 351115509 /nfs/dbraw/zinc/11/55/09/351115509.db2.gz SDDNUOKDRADKOP-LLVKDONJSA-N 0 2 231.255 1.183 10 30 BDEELN N#Cc1cc(Br)cc(C#N)c1O ZINC000195979650 181081681 /nfs/dbraw/zinc/08/16/81/181081681.db2.gz QZBJYMTTWGMJBW-UHFFFAOYSA-N 0 2 223.029 1.898 10 30 BDEELN N#Cc1ccccc1NC(=O)c1ncccc1O ZINC000037760558 181148332 /nfs/dbraw/zinc/14/83/32/181148332.db2.gz CDBCEVQOPLKQAQ-UHFFFAOYSA-N 0 2 239.234 1.911 10 30 BDEELN CC[C@H](C#N)[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 ZINC000306179074 358991730 /nfs/dbraw/zinc/99/17/30/358991730.db2.gz QPICZOMQAXDCRQ-AEJSXWLSSA-N 0 2 210.277 1.331 10 30 BDEELN CC[C@H](C#N)[N@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 ZINC000306179074 358991735 /nfs/dbraw/zinc/99/17/35/358991735.db2.gz QPICZOMQAXDCRQ-AEJSXWLSSA-N 0 2 210.277 1.331 10 30 BDEELN C#C[C@@H](C)Nc1cc(C)[nH+]c(C(=O)[O-])c1 ZINC000306220869 359346513 /nfs/dbraw/zinc/34/65/13/359346513.db2.gz IMBCWEBEHDFIKM-SSDOTTSWSA-N 0 2 204.229 1.522 10 30 BDEELN COC(=O)c1cc(O)c(Cl)cc1C#N ZINC000306601920 360530367 /nfs/dbraw/zinc/53/03/67/360530367.db2.gz KVPWUAPQOFEKBS-UHFFFAOYSA-N 0 2 211.604 1.704 10 30 BDEELN N#Cc1cc(=O)cc(OC(F)(F)F)[nH]1 ZINC000238707867 361365164 /nfs/dbraw/zinc/36/51/64/361365164.db2.gz UDFIJDAELCXDCL-UHFFFAOYSA-N 0 2 204.107 1.557 10 30 BDEELN CCOC(=O)[C@H](Cc1cccs1)[N+](=O)[O-] ZINC000584626896 387503849 /nfs/dbraw/zinc/50/38/49/387503849.db2.gz KQYGAPGJBZPOMO-QMMMGPOBSA-N 0 2 229.257 1.499 10 30 BDEELN CCOC(=O)C(Cc1cccs1)[N+](=O)[O-] ZINC000584626896 387503854 /nfs/dbraw/zinc/50/38/54/387503854.db2.gz KQYGAPGJBZPOMO-QMMMGPOBSA-N 0 2 229.257 1.499 10 30 BDEELN N#Cc1c[nH]c2cc([N+](=O)[O-])ccc2c1=O ZINC000090562816 388404988 /nfs/dbraw/zinc/40/49/88/388404988.db2.gz MQNNXAAAUSBHMQ-UHFFFAOYSA-N 0 2 215.168 1.308 10 30 BDEELN C#C[C@@H](CC)Nc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757176025 586433213 /nfs/dbraw/zinc/43/32/13/586433213.db2.gz TUHYYQRSYIJIFJ-VIFPVBQESA-N 0 2 218.256 1.912 10 30 BDEELN C#CCN(CCC)c1cc[nH+]c(C(=O)[O-])c1 ZINC000130209577 591448337 /nfs/dbraw/zinc/44/83/37/591448337.db2.gz YRCAJZXPHXXFIR-UHFFFAOYSA-N 0 2 218.256 1.629 10 30 BDEELN N#CCN1N=C(c2ccsc2)CC1=O ZINC000409439252 343847144 /nfs/dbraw/zinc/84/71/44/343847144.db2.gz OMSVVJCHCFJJHU-UHFFFAOYSA-N 0 2 205.242 1.841 10 30 BDEELN N#CCn1[nH]c(-c2ccsc2)cc1=O ZINC000409439252 343847146 /nfs/dbraw/zinc/84/71/46/343847146.db2.gz OMSVVJCHCFJJHU-UHFFFAOYSA-N 0 2 205.242 1.841 10 30 BDEELN N#C[C@H]1C(=O)NC(=S)N[C@@H]1c1cccc(F)c1 ZINC000097695945 181068234 /nfs/dbraw/zinc/06/82/34/181068234.db2.gz HAXQWWTYRQEISG-RKDXNWHRSA-N 0 2 249.270 1.011 10 30 BDEELN N#CC1C(=O)NC(=S)N[C@@H]1c1cccc(F)c1 ZINC000097695945 181068237 /nfs/dbraw/zinc/06/82/37/181068237.db2.gz HAXQWWTYRQEISG-RKDXNWHRSA-N 0 2 249.270 1.011 10 30 BDEELN C#CCON=c1nc(Cl)[nH]cc1F ZINC000306194055 359022577 /nfs/dbraw/zinc/02/25/77/359022577.db2.gz UEZJOYLOZYDDBW-UHFFFAOYSA-N 0 2 201.588 1.246 10 30 BDEELN CCOC(=O)c1ccc(O)c(C#N)c1[N+](=O)[O-] ZINC000575391399 386958806 /nfs/dbraw/zinc/95/88/06/386958806.db2.gz GAQAGNNHLKTCGH-UHFFFAOYSA-N 0 2 236.183 1.349 10 30 BDEELN N#Cc1c(OC(F)F)cc(O)cc1[N+](=O)[O-] ZINC000575662805 387193839 /nfs/dbraw/zinc/19/38/39/387193839.db2.gz JEQLMAOYDZSQAN-UHFFFAOYSA-N 0 2 230.126 1.773 10 30 BDEELN N#Cc1c(O)cc([N+](=O)[O-])cc1OC(F)F ZINC000575663377 387287198 /nfs/dbraw/zinc/28/71/98/387287198.db2.gz XRMSNBVSIAZZLW-UHFFFAOYSA-N 0 2 230.126 1.773 10 30 BDEELN C=CCn1cc(C(=O)O)c(=O)c2ccccc21 ZINC000070460635 388437448 /nfs/dbraw/zinc/43/74/48/388437448.db2.gz ORIUDVOSRDDPDG-UHFFFAOYSA-N 0 2 229.235 1.886 10 30 BDEELN C#CC[NH2+][C@@H](C(=O)[O-])c1ccc(F)c(F)c1 ZINC000051963494 166191129 /nfs/dbraw/zinc/19/11/29/166191129.db2.gz ZXDDVXWTJGPCAW-SNVBAGLBSA-N 0 2 225.194 1.313 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@@](C)(C2CC2)C1 ZINC000656756785 411353651 /nfs/dbraw/zinc/35/36/51/411353651.db2.gz HKLIECYWQFWPHL-ZYHUDNBSSA-N 0 2 225.288 1.127 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@@](C)(C2CC2)C1 ZINC000656756785 411353656 /nfs/dbraw/zinc/35/36/56/411353656.db2.gz HKLIECYWQFWPHL-ZYHUDNBSSA-N 0 2 225.288 1.127 10 30 BDEELN COc1nc(OC)c2c(=O)c(C#N)ccc-2[nH]1 ZINC000034477986 175396711 /nfs/dbraw/zinc/39/67/11/175396711.db2.gz VOHSJOKVYDDVNU-UHFFFAOYSA-N 0 2 231.211 1.224 10 30 BDEELN C#C[C@H](Nc1[nH+]cccc1C(=O)[O-])C(C)C ZINC000300885668 592523561 /nfs/dbraw/zinc/52/35/61/592523561.db2.gz SQYDDDSMOCVCAG-JTQLQIEISA-N 0 2 218.256 1.850 10 30 BDEELN C#CC[C@H](CC)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000159185721 632507238 /nfs/dbraw/zinc/50/72/38/632507238.db2.gz WSNRBHBEFLLWBN-VIFPVBQESA-N 0 2 218.256 1.994 10 30 BDEELN C=C(C)CS(=O)(=O)Nc1nccs1 ZINC000223443787 640562109 /nfs/dbraw/zinc/56/21/09/640562109.db2.gz YNFDXZXCXGDWPV-UHFFFAOYSA-N 0 2 218.303 1.461 10 30 BDEELN C#CC(=O)C(C(F)(F)F)C(F)(F)F ZINC000236132700 346197490 /nfs/dbraw/zinc/19/74/90/346197490.db2.gz WQSVNCZEAVXTSL-UHFFFAOYSA-N 0 2 204.069 1.930 10 30 BDEELN CC#CCONC(=O)c1cc(C)c(C)[nH]c1=O ZINC000584632279 358314721 /nfs/dbraw/zinc/31/47/21/358314721.db2.gz JCAXMBBEIWKUQL-UHFFFAOYSA-N 0 2 234.255 1.089 10 30 BDEELN N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1ccc(F)cc1 ZINC000059370784 386741759 /nfs/dbraw/zinc/74/17/59/386741759.db2.gz WTBKTUSQPCPRSQ-IUCAKERBSA-N 0 2 249.270 1.011 10 30 BDEELN CCOC(=O)Cc1c(C=O)ccc(O)c1C#N ZINC000575390620 386960611 /nfs/dbraw/zinc/96/06/11/386960611.db2.gz GFXCJKSZTFOTSD-UHFFFAOYSA-N 0 2 233.223 1.182 10 30 BDEELN N#C[C@@H]1C(=O)NC(=S)N[C@@H]1c1cccc(F)c1 ZINC000097695943 397949369 /nfs/dbraw/zinc/94/93/69/397949369.db2.gz HAXQWWTYRQEISG-DTWKUNHWSA-N 0 2 249.270 1.011 10 30 BDEELN N#CC1C(=O)NC(=S)N[C@@H]1c1cccc(F)c1 ZINC000097695943 397949373 /nfs/dbraw/zinc/94/93/73/397949373.db2.gz HAXQWWTYRQEISG-DTWKUNHWSA-N 0 2 249.270 1.011 10 30 BDEELN C[C@@H](S)[C@@H](Cc1ccc(N)[nH+]c1)C(=O)[O-] ZINC000013917936 176007410 /nfs/dbraw/zinc/00/74/10/176007410.db2.gz GYIYAOUGKJSCCG-HTRCEHHLSA-N 0 2 226.301 1.225 10 30 BDEELN C#CC(C)(C)Nc1[nH+]cccc1C(=O)[O-] ZINC000078474685 641926482 /nfs/dbraw/zinc/92/64/82/641926482.db2.gz POMMZIHNDILOJT-UHFFFAOYSA-N 0 2 204.229 1.604 10 30 BDEELN C=C(Cl)C[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000692334893 976423545 /nfs/dbraw/zinc/42/35/45/976423545.db2.gz DCDNUFQMOLZMPD-SNVBAGLBSA-N 0 2 233.695 1.305 10 30 BDEELN C=C(Cl)C[N@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000692334893 976423540 /nfs/dbraw/zinc/42/35/40/976423540.db2.gz DCDNUFQMOLZMPD-SNVBAGLBSA-N 0 2 233.695 1.305 10 30 BDEELN CCN1c2ccc(C)cc2/C(=N\O)C1=O ZINC000006496957 342778572 /nfs/dbraw/zinc/77/85/72/342778572.db2.gz FYFHKSGPZGOLLV-ZRDIBKRKSA-N 0 2 204.229 1.540 10 30 BDEELN C#CCONc1cc(Cl)nc(Cl)n1 ZINC000306703278 350852588 /nfs/dbraw/zinc/85/25/88/350852588.db2.gz AOXUHEVNPPZQPP-UHFFFAOYSA-N 0 2 218.043 1.760 10 30 BDEELN N#Cc1ccc([C@@H]2CS[C@H](C(=O)[O-])[NH2+]2)cc1 ZINC000034926004 181129736 /nfs/dbraw/zinc/12/97/36/181129736.db2.gz LAKLNLLJRBWSDU-VHSXEESVSA-N 0 2 234.280 1.346 10 30 BDEELN COC(=O)Cc1cc(C#N)cc(C(F)F)c1O ZINC000575388129 386957962 /nfs/dbraw/zinc/95/79/62/386957962.db2.gz YBTOOSYZKNATKN-UHFFFAOYSA-N 0 2 241.193 1.917 10 30 BDEELN Cc1ccc2[nH]c(=O)c(C#N)c(O)c2c1 ZINC000143686372 386994272 /nfs/dbraw/zinc/99/42/72/386994272.db2.gz CKYCIMJNMPZAFC-UHFFFAOYSA-N 0 2 200.197 1.414 10 30 BDEELN N#Cc1cc(Br)c(O)cc1O ZINC000575684525 387362666 /nfs/dbraw/zinc/36/26/66/387362666.db2.gz BJJUFDXQGVSVTJ-UHFFFAOYSA-N 0 2 214.018 1.732 10 30 BDEELN N#C[C@@H]1C(=O)NC(=S)N[C@H]1c1cccc(F)c1 ZINC000097695944 397949618 /nfs/dbraw/zinc/94/96/18/397949618.db2.gz HAXQWWTYRQEISG-IUCAKERBSA-N 0 2 249.270 1.011 10 30 BDEELN N#CC1C(=O)NC(=S)N[C@H]1c1cccc(F)c1 ZINC000097695944 397949620 /nfs/dbraw/zinc/94/96/20/397949620.db2.gz HAXQWWTYRQEISG-IUCAKERBSA-N 0 2 249.270 1.011 10 30 BDEELN COCC[N@H+](CC#Cc1ccccc1)CC(=O)[O-] ZINC000051814713 174284739 /nfs/dbraw/zinc/28/47/39/174284739.db2.gz RIGJYOGENLPDGM-UHFFFAOYSA-N 0 2 247.294 1.071 10 30 BDEELN COCC[N@@H+](CC#Cc1ccccc1)CC(=O)[O-] ZINC000051814713 174284740 /nfs/dbraw/zinc/28/47/40/174284740.db2.gz RIGJYOGENLPDGM-UHFFFAOYSA-N 0 2 247.294 1.071 10 30 BDEELN COc1ccc(/C(=N\O)C(C)(C)O)cc1 ZINC000007813402 175045885 /nfs/dbraw/zinc/04/58/85/175045885.db2.gz CGEZMFBKMHEEFA-ZRDIBKRKSA-N 0 2 209.245 1.644 10 30 BDEELN C#CC[C@@H](C)Nc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757180320 582553634 /nfs/dbraw/zinc/55/36/34/582553634.db2.gz HAEOFVHWRSUFIU-SECBINFHSA-N 0 2 218.256 1.912 10 30 BDEELN N/C(CCC[N@@H+]1CCc2ccccc2C1)=[NH+]\O ZINC000019486789 181182379 /nfs/dbraw/zinc/18/23/79/181182379.db2.gz FFRBATDJUNWJQR-UHFFFAOYSA-N 0 2 233.315 1.571 10 30 BDEELN C#C[C@@H](C)NC(=O)C(F)(F)Br ZINC000306153306 358918763 /nfs/dbraw/zinc/91/87/63/358918763.db2.gz DWGQOCQYRKNBQR-SCSAIBSYSA-N 0 2 226.020 1.112 10 30 BDEELN CCCN1c2ccccc2C(C=O)C1=O ZINC000100905968 169184414 /nfs/dbraw/zinc/18/44/14/169184414.db2.gz XGKOSTLXDUIHSH-JTQLQIEISA-N 0 2 203.241 1.726 10 30 BDEELN CCCN1c2ccccc2[C@H](C=O)C1=O ZINC000100905968 169184416 /nfs/dbraw/zinc/18/44/16/169184416.db2.gz XGKOSTLXDUIHSH-JTQLQIEISA-N 0 2 203.241 1.726 10 30 BDEELN N#Cc1cc([N+](=O)[O-])cc(OC(F)F)c1O ZINC000575662557 387195099 /nfs/dbraw/zinc/19/50/99/387195099.db2.gz ALVQFAUTDOVLEI-UHFFFAOYSA-N 0 2 230.126 1.773 10 30 BDEELN N#Cc1cc(/C=N/O)cc(Br)c1O ZINC000575603027 387373407 /nfs/dbraw/zinc/37/34/07/387373407.db2.gz YOVRHPFWDKXAOB-NYYWCZLTSA-N 0 2 241.044 1.834 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@@H](CCC)C1 ZINC000652419173 411237203 /nfs/dbraw/zinc/23/72/03/411237203.db2.gz HDSHBDJMOQDUIB-VHSXEESVSA-N 0 2 213.277 1.127 10 30 BDEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@@H](CCC)C1 ZINC000652419173 411237207 /nfs/dbraw/zinc/23/72/07/411237207.db2.gz HDSHBDJMOQDUIB-VHSXEESVSA-N 0 2 213.277 1.127 10 30 BDEELN CCOC(=O)c1cc(C)c2[nH]n(C)cc-2c1=O ZINC000211830262 170192442 /nfs/dbraw/zinc/19/24/42/170192442.db2.gz IQYRUDLQIRKAHU-ZETCQYMHSA-N 0 2 234.255 1.209 10 30 BDEELN C#C[C@@H](C)Nc1cc(C)cc(C(=O)[O-])[nH+]1 ZINC000757180325 582553603 /nfs/dbraw/zinc/55/36/03/582553603.db2.gz HZDODULELGQCQG-MRVPVSSYSA-N 0 2 204.229 1.522 10 30 BDEELN C[C@H](CC#N)NS(=O)(=O)[C@@H](C)C(F)(F)F ZINC000184370219 353650592 /nfs/dbraw/zinc/65/05/92/353650592.db2.gz KSOZWIUWQNTEOR-RITPCOANSA-N 0 2 244.238 1.159 10 30 BDEELN N#Cc1ccc(NC(=O)c2ncccc2O)cc1 ZINC000037760572 181119182 /nfs/dbraw/zinc/11/91/82/181119182.db2.gz BICKBGYIZBAFIW-UHFFFAOYSA-N 0 2 239.234 1.911 10 30 BDEELN N/C(CCC[N@@H+]1CCc2sccc2C1)=[NH+]\O ZINC000019474695 181182675 /nfs/dbraw/zinc/18/26/75/181182675.db2.gz XVUZZNLWJPMITI-UHFFFAOYSA-N 0 2 239.344 1.633 10 30 BDEELN CCOC(=O)C(=O)[C@@H](C#N)c1cccs1 ZINC000016038918 384450422 /nfs/dbraw/zinc/45/04/22/384450422.db2.gz XMIAEZWELLOEML-ZETCQYMHSA-N 0 2 223.253 1.487 10 30 BDEELN N#Cc1cc(O)c([N+](=O)[O-])cc1OC(F)F ZINC000575663180 387269410 /nfs/dbraw/zinc/26/94/10/387269410.db2.gz RQMWKCSHHKTGBQ-UHFFFAOYSA-N 0 2 230.126 1.773 10 30 BDEELN CCOC(=O)[C@@H](Cc1cccs1)[N+](=O)[O-] ZINC000584626895 387503934 /nfs/dbraw/zinc/50/39/34/387503934.db2.gz KQYGAPGJBZPOMO-MRVPVSSYSA-N 0 2 229.257 1.499 10 30 BDEELN CCOC(=O)C(Cc1cccs1)[N+](=O)[O-] ZINC000584626895 387503939 /nfs/dbraw/zinc/50/39/39/387503939.db2.gz KQYGAPGJBZPOMO-MRVPVSSYSA-N 0 2 229.257 1.499 10 30 BDEELN N#Cc1c[nH]c2cc(Cl)c([N+](=O)[O-])cc2c1=O ZINC000095937951 388791433 /nfs/dbraw/zinc/79/14/33/388791433.db2.gz IEGWYRRJDALDII-UHFFFAOYSA-N 0 2 249.613 1.961 10 30 BDEELN C#CC[NH2+][C@H](C(=O)[O-])c1ccc(O)c(Cl)c1 ZINC000051963782 166192712 /nfs/dbraw/zinc/19/27/12/166192712.db2.gz CAQNEVKMUSGLBE-JTQLQIEISA-N 0 2 239.658 1.394 10 30 BDEELN CCOC(=O)c1cc(C)c2[nH]n(C)cc-2c1=O ZINC000211830338 170192152 /nfs/dbraw/zinc/19/21/52/170192152.db2.gz IQYRUDLQIRKAHU-SSDOTTSWSA-N 0 2 234.255 1.209 10 30 BDEELN COc1cc2c(cc1[N+](=O)[O-])[nH]cc(C#N)c2=O ZINC000095937892 175018842 /nfs/dbraw/zinc/01/88/42/175018842.db2.gz BMFLYGPGUQOGPE-UHFFFAOYSA-N 0 2 245.194 1.317 10 30 BDEELN CCN1c2ccc(C)cc2/C(=N/O)C1=O ZINC000101966762 521730737 /nfs/dbraw/zinc/73/07/37/521730737.db2.gz FYFHKSGPZGOLLV-BENRWUELSA-N 0 2 204.229 1.540 10 30 BDEELN N#CCC(=O)c1ncc(C2OCCO2)s1 ZINC000757123987 586426141 /nfs/dbraw/zinc/42/61/41/586426141.db2.gz MLJXZRNTODOQRB-UHFFFAOYSA-N 0 2 224.241 1.285 10 30 BDEELN CC#CCCNc1cccc(C(=O)[O-])[nH+]1 ZINC000125850443 590193988 /nfs/dbraw/zinc/19/39/88/590193988.db2.gz OBBCYRMZLQSASX-UHFFFAOYSA-N 0 2 204.229 1.605 10 30 BDEELN C#CCN(CCC)c1ccc(C(=O)[O-])c[nH+]1 ZINC000130209337 591448400 /nfs/dbraw/zinc/44/84/00/591448400.db2.gz YITIZWZTVMECHU-UHFFFAOYSA-N 0 2 218.256 1.629 10 30 BDEELN C#CC[C@@H](CC)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000159185838 641669844 /nfs/dbraw/zinc/66/98/44/641669844.db2.gz WSNRBHBEFLLWBN-SECBINFHSA-N 0 2 218.256 1.994 10 30 BDEELN