smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(NS(=O)(=O)c2ccccc2Br)cc1 ZINC000007056113 453026844 /nfs/dbraw/zinc/02/68/44/453026844.db2.gz SMJLAYADUKJUFM-UHFFFAOYSA-N 0 1 337.198 3.122 40 30 EGEBMN N#Cc1oc2ccccc2c1NC(=O)CSc1nc(C2CC2)n[nH]1 ZINC000014805356 453544973 /nfs/dbraw/zinc/54/49/73/453544973.db2.gz KKUGDSVTCIUDNI-UHFFFAOYSA-N 0 1 339.380 3.031 40 30 EGEBMN N#Cc1oc2ccccc2c1NC(=O)CSc1n[nH]c(C2CC2)n1 ZINC000014805356 453544976 /nfs/dbraw/zinc/54/49/76/453544976.db2.gz KKUGDSVTCIUDNI-UHFFFAOYSA-N 0 1 339.380 3.031 40 30 EGEBMN COc1ccc(C=Nc2nnc(N=Cc3ccc(OC)cc3)[nH]2)cc1 ZINC000028294678 453823007 /nfs/dbraw/zinc/82/30/07/453823007.db2.gz UKOYKKFIZAPOOG-AYKLPDECSA-N 0 1 335.367 3.323 40 30 EGEBMN Cc1cc(C)nc(C(C#N)C(=O)c2cccc(OC(F)(F)F)c2)n1 ZINC000121490918 454441901 /nfs/dbraw/zinc/44/19/01/454441901.db2.gz QIUTVSVNTJPMKS-CYBMUJFWSA-N 0 1 335.285 3.482 40 30 EGEBMN COc1ccc(C(=O)[C@H](C)Sc2nc3c([nH]2)C(C)=CC3=O)cc1 ZINC000006419723 523778084 /nfs/dbraw/zinc/77/80/84/523778084.db2.gz DRYLOMHRPLSLSF-JTQLQIEISA-N 0 1 328.393 3.381 40 30 EGEBMN C=CCOc1ccc(Cl)cc1C(=O)NCc1n[nH]c2c1CCCC2 ZINC000012147358 211307827 /nfs/dbraw/zinc/30/78/27/211307827.db2.gz SDTSNDJURZDTEQ-UHFFFAOYSA-N 0 1 345.830 3.437 40 30 EGEBMN C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccco1 ZINC000019959796 290317787 /nfs/dbraw/zinc/31/77/87/290317787.db2.gz VIKLVZCYIYKGLL-JMCQJSRRSA-N 0 1 338.289 3.158 40 30 EGEBMN Cc1cnn(-c2cc(NN=Cc3c(O)ccc4ccccc43)ncn2)c1 ZINC000004595716 452810773 /nfs/dbraw/zinc/81/07/73/452810773.db2.gz BJADXTCJMUVHLL-LSHDLFTRSA-N 0 1 344.378 3.276 40 30 EGEBMN COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cccc(C#N)c1 ZINC000006328383 452935563 /nfs/dbraw/zinc/93/55/63/452935563.db2.gz TUOIXUCGQMNVHA-UHFFFAOYSA-N 0 1 336.800 3.330 40 30 EGEBMN N#Cc1cccc(NS(=O)(=O)c2ccccc2Br)c1 ZINC000016147454 453597141 /nfs/dbraw/zinc/59/71/41/453597141.db2.gz HHBOSDLCZIVLHY-UHFFFAOYSA-N 0 1 337.198 3.122 40 30 EGEBMN COc1ccc([C@@H]2CCc3cc4c(cc3/C2=N\O)OCO4)cc1OC ZINC000016999823 453626435 /nfs/dbraw/zinc/62/64/35/453626435.db2.gz JQEHLDMXRJMVNO-UUPHZHHOSA-N 0 1 341.363 3.341 40 30 EGEBMN CC(=O)Nc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000020932427 212189592 /nfs/dbraw/zinc/18/95/92/212189592.db2.gz BOZIFIPLKVKJQC-WOJGMQOQSA-N 0 1 337.408 3.448 40 30 EGEBMN O=[N+]([O-])c1ccc(N2CCCCC2)cc1N=NC1CN2CCC1CC2 ZINC000016385333 453604754 /nfs/dbraw/zinc/60/47/54/453604754.db2.gz GOTHDHUGQHCOTF-JZJYNLBNSA-N 0 1 343.431 3.079 40 30 EGEBMN Cc1c2ccccc2oc1[C@@H](C)NCC(=O)N[C@@](C)(C#N)C1CC1 ZINC000183570485 455307238 /nfs/dbraw/zinc/30/72/38/455307238.db2.gz FWHPMGGRBVQGLZ-YJYMSZOUSA-N 0 1 325.412 3.200 40 30 EGEBMN O=C(NCc1cc(Cl)sc1Cl)[C@H]1CCc2[nH]nnc2C1 ZINC000328960845 456801727 /nfs/dbraw/zinc/80/17/27/456801727.db2.gz KMCXJPORVQCJCD-LURJTMIESA-N 0 1 331.228 3.435 40 30 EGEBMN O=C(NCc1cc(Cl)sc1Cl)[C@H]1CCc2nn[nH]c2C1 ZINC000328960845 456801733 /nfs/dbraw/zinc/80/17/33/456801733.db2.gz KMCXJPORVQCJCD-LURJTMIESA-N 0 1 331.228 3.435 40 30 EGEBMN N#Cc1c(N)nc2c(c1-c1ccc(O)c(Br)c1)CCCC2 ZINC000408977653 457591445 /nfs/dbraw/zinc/59/14/45/457591445.db2.gz FBSNIRAQYOWCNM-UHFFFAOYSA-N 0 1 344.212 3.380 40 30 EGEBMN Cc1cc(C[C@@H](C)NC(=O)Nc2ccc(OC(C)C)c(C#N)c2)n[nH]1 ZINC000119669433 221372280 /nfs/dbraw/zinc/37/22/80/221372280.db2.gz BQANLAFSCNOBSS-GFCCVEGCSA-N 0 1 341.415 3.130 40 30 EGEBMN CSc1ccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000009262168 453249097 /nfs/dbraw/zinc/24/90/97/453249097.db2.gz YAYHGPBEUJIUAZ-CZUORRHYSA-N 0 1 334.404 3.439 40 30 EGEBMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1O ZINC000020932530 453669849 /nfs/dbraw/zinc/66/98/49/453669849.db2.gz PCLWWZVSQPTHQW-LICLKQGHSA-N 0 1 326.381 3.204 40 30 EGEBMN C=CCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(OC)cc1)CCO2 ZINC000096051889 454272957 /nfs/dbraw/zinc/27/29/57/454272957.db2.gz LVAHDTMMQROILS-AZUAARDMSA-N 0 1 331.456 3.269 40 30 EGEBMN Cn1c2ccccc2nc1C(C#N)C(=O)c1noc2c1CCCCC2 ZINC000158768251 455327566 /nfs/dbraw/zinc/32/75/66/455327566.db2.gz CMWVBHMLTOFQJM-ZDUSSCGKSA-N 0 1 334.379 3.320 40 30 EGEBMN Cc1ccc2nc3[n-]c(N[NH+]=Cc4ccc(N(C)C)cc4)nnc-3c2c1 ZINC000006281471 292300493 /nfs/dbraw/zinc/30/04/93/292300493.db2.gz FCCAESRVSUSFCS-RGVLZGJSSA-N 0 1 345.410 3.327 40 30 EGEBMN N#Cc1ccccc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000005579519 452886605 /nfs/dbraw/zinc/88/66/05/452886605.db2.gz NODZQTIVFGWQJG-UHFFFAOYSA-N 0 1 337.198 3.122 40 30 EGEBMN COc1ccc2nc(SCC(=O)NC3(C#N)CCCCC3)[nH]c2c1 ZINC000006586844 452957175 /nfs/dbraw/zinc/95/71/75/452957175.db2.gz MBEHBEPFNPTHDL-UHFFFAOYSA-N 0 1 344.440 3.006 40 30 EGEBMN N#Cc1ccccc1CN1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015044241 453553247 /nfs/dbraw/zinc/55/32/47/453553247.db2.gz OBHMURDEUULUQT-UHFFFAOYSA-N 0 1 335.407 3.115 40 30 EGEBMN CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O ZINC000037142995 453934395 /nfs/dbraw/zinc/93/43/95/453934395.db2.gz HUFOBWXGCYUBMY-VXLYETTFSA-N 0 1 349.774 3.476 40 30 EGEBMN C#CCOc1ccc(OC)cc1C=NNc1nc2ccccc2n1C ZINC000408647141 457585769 /nfs/dbraw/zinc/58/57/69/457585769.db2.gz BEAYNBOWFLNFLH-DEDYPNTBSA-N 0 1 334.379 3.040 40 30 EGEBMN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1O ZINC000035352602 453923025 /nfs/dbraw/zinc/92/30/25/453923025.db2.gz UPSVLOBIOCFVKV-ZRFBOOQPSA-N 0 1 332.406 3.275 40 30 EGEBMN C=C(C)CN(C)C(=O)NCc1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000096496815 518590074 /nfs/dbraw/zinc/59/00/74/518590074.db2.gz KPOYTSUONUNJDZ-IRXDYDNUSA-N 0 1 345.487 3.013 40 30 EGEBMN COc1ccc([C@H]2CCc3cc4c(cc3/C2=N\O)OCO4)cc1OC ZINC000016999829 277935361 /nfs/dbraw/zinc/93/53/61/277935361.db2.gz JQEHLDMXRJMVNO-YSGBTYPNSA-N 0 1 341.363 3.341 40 30 EGEBMN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nc(O)c(C(C)C)o2)c1 ZINC000014247095 453526602 /nfs/dbraw/zinc/52/66/02/453526602.db2.gz HOYZHKAEXQCFQY-OAHLLOKOSA-N 0 1 343.427 3.191 40 30 EGEBMN Cc1c2ccccc2oc1[C@H](C)NCC(=O)N[C@@](C)(C#N)C1CC1 ZINC000183570502 455307779 /nfs/dbraw/zinc/30/77/79/455307779.db2.gz FWHPMGGRBVQGLZ-DJJJIMSYSA-N 0 1 325.412 3.200 40 30 EGEBMN C=CCN1CC[C@@H](Sc2nc(Cc3ccccc3)c(C)[nH]2)C1=O ZINC000225568450 456093373 /nfs/dbraw/zinc/09/33/73/456093373.db2.gz ALKWWNWWRVRJCU-MRXNPFEDSA-N 0 1 327.453 3.188 40 30 EGEBMN CC(=[NH+][N-]c1nncc2ccccc21)c1ccc(N2CCOCC2)cc1 ZINC000007986177 453144385 /nfs/dbraw/zinc/14/43/85/453144385.db2.gz LWPAHXHREAGANR-PXLXIMEGSA-N 0 1 347.422 3.303 40 30 EGEBMN C=CCNCc1cc(Br)cc(Br)c1OC ZINC000008469478 453205375 /nfs/dbraw/zinc/20/53/75/453205375.db2.gz VPIINIXTRVAUHC-UHFFFAOYSA-N 0 1 335.039 3.496 40 30 EGEBMN NS(=O)(=O)c1ccc(N=NC2c3ccccc3-c3ccccc32)cc1 ZINC000015353701 453569446 /nfs/dbraw/zinc/56/94/46/453569446.db2.gz RHHLIXCNCMWVTD-UHFFFAOYSA-N 0 1 349.415 3.179 40 30 EGEBMN Cc1ccc(S(=O)(=O)OC[C@H]2CCCN2Cc2ccccc2)cc1 ZINC000079436757 454414989 /nfs/dbraw/zinc/41/49/89/454414989.db2.gz RVGMIUZKANUVAH-GOSISDBHSA-N 0 1 345.464 3.365 40 30 EGEBMN CC(C)c1nc(NN=Cc2cc(Cl)ccc2O)cc(N(C)C)n1 ZINC000005849593 519865894 /nfs/dbraw/zinc/86/58/94/519865894.db2.gz CHZHVFQQTAISMN-GIJQJNRQSA-N 0 1 333.823 3.471 40 30 EGEBMN CC(C)c1nc(N(C)C)cc([N-]N=Cc2cc(Cl)ccc2O)[nH+]1 ZINC000005849593 519865895 /nfs/dbraw/zinc/86/58/95/519865895.db2.gz CHZHVFQQTAISMN-GIJQJNRQSA-N 0 1 333.823 3.471 40 30 EGEBMN CCOc1ccccc1[C@H]1C(C#N)C(=O)Nc2nc3ccccc3n21 ZINC000020637876 453667950 /nfs/dbraw/zinc/66/79/50/453667950.db2.gz DAQGIFKBTRWXRD-GUYCJALGSA-N 0 1 332.363 3.116 40 30 EGEBMN Cc1cc(/C=N/OCc2ccccc2C#N)ccc1N1CCOCC1 ZINC000408597348 457583572 /nfs/dbraw/zinc/58/35/72/457583572.db2.gz YLLMUAWTGNTYFD-HYARGMPZSA-N 0 1 335.407 3.254 40 30 EGEBMN Cc1ccc(S(=O)(=O)N=C(O)N[C@H](C)CCc2ccccc2)cc1 ZINC000003241823 525482364 /nfs/dbraw/zinc/48/23/64/525482364.db2.gz YYJQQLJYQGUMHN-OAHLLOKOSA-N 0 1 346.452 3.209 40 30 EGEBMN C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2[C@H]1c1ccco1 ZINC000006551905 452952557 /nfs/dbraw/zinc/95/25/57/452952557.db2.gz PWFVWAUQDPSDQD-ZDUSSCGKSA-N 0 1 341.392 3.356 40 30 EGEBMN CSc1ccc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000009262170 453248741 /nfs/dbraw/zinc/24/87/41/453248741.db2.gz YAYHGPBEUJIUAZ-CJNGLKHVSA-N 0 1 334.404 3.439 40 30 EGEBMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(O)c(O)c2)cc1 ZINC000054382144 214235268 /nfs/dbraw/zinc/23/52/68/214235268.db2.gz NQUFBRIRAYWMLK-MFOYZWKCSA-N 0 1 326.381 3.210 40 30 EGEBMN Cc1cc(C[C@H](C)NC(=O)Nc2ccc(OC(C)C)c(C#N)c2)n[nH]1 ZINC000119669585 221372182 /nfs/dbraw/zinc/37/21/82/221372182.db2.gz BQANLAFSCNOBSS-LBPRGKRZSA-N 0 1 341.415 3.130 40 30 EGEBMN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2nc(O)c(C(C)C)o2)c1 ZINC000014247094 453526117 /nfs/dbraw/zinc/52/61/17/453526117.db2.gz HOYZHKAEXQCFQY-HNNXBMFYSA-N 0 1 343.427 3.191 40 30 EGEBMN CN(Cc1ccco1)Cc1ccccc1CNc1nccnc1C#N ZINC000096429598 454341271 /nfs/dbraw/zinc/34/12/71/454341271.db2.gz VFYUADCNKWMNKZ-UHFFFAOYSA-N 0 1 333.395 3.185 40 30 EGEBMN CC(=Cc1csc(-c2ccccn2)n1)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000193609246 455766789 /nfs/dbraw/zinc/76/67/89/455766789.db2.gz HEKJFECXKFRYEP-JXMROGBWSA-N 0 1 335.392 3.029 40 30 EGEBMN C=CCOc1ccc(NS(=O)(=O)c2cc(F)ccc2OC)cc1 ZINC000223693244 456060219 /nfs/dbraw/zinc/06/02/19/456060219.db2.gz LMBGGQANSOILPJ-UHFFFAOYSA-N 0 1 337.372 3.200 40 30 EGEBMN COc1ccc2c(C)cc([N-]N=Cc3ccc([N+](=O)[O-])o3)[nH+]c2c1 ZINC000005552761 452882994 /nfs/dbraw/zinc/88/29/94/452882994.db2.gz ICXPWGLLFWRFSL-RQZCQDPDSA-N 0 1 326.312 3.499 40 30 EGEBMN Cc1cc(NN=Cc2ccc([N+](=O)[O-])o2)c2cc3c(cc2n1)OCO3 ZINC000017127091 453629816 /nfs/dbraw/zinc/62/98/16/453629816.db2.gz IEKHHPHABYSIRE-IDUWFGFVSA-N 0 1 340.295 3.219 40 30 EGEBMN CCOc1ccccc1[C@H]1C(C#N)C(=O)Nc2nc3ccccc3n21 ZINC000020637870 453667056 /nfs/dbraw/zinc/66/70/56/453667056.db2.gz DAQGIFKBTRWXRD-DYVFJYSZSA-N 0 1 332.363 3.116 40 30 EGEBMN N#Cc1cccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)c1 ZINC000033631530 453916219 /nfs/dbraw/zinc/91/62/19/453916219.db2.gz INZYADZHNHQJFA-UHFFFAOYSA-N 0 1 342.298 3.258 40 30 EGEBMN C[C@H](NCC(=O)Nc1cccc(C#N)c1)c1ccc(-n2cccn2)cc1 ZINC000096492176 454369997 /nfs/dbraw/zinc/36/99/97/454369997.db2.gz QYJSRJLSRLSYLP-HNNXBMFYSA-N 0 1 345.406 3.033 40 30 EGEBMN COc1cccc(C=C2SC(=N)C(c3nccs3)=C2O)c1O ZINC000136760091 454755401 /nfs/dbraw/zinc/75/54/01/454755401.db2.gz MFIKZNOATLLBEJ-MBHPYPLHSA-N 0 1 332.406 3.275 40 30 EGEBMN CNCc1cc(C)nc(Sc2nc3ccc(N)cc3s2)c1C#N ZINC000408749329 257889412 /nfs/dbraw/zinc/88/94/12/257889412.db2.gz FVAABNPVKLDHFA-UHFFFAOYSA-N 0 1 341.465 3.324 40 30 EGEBMN COC(=O)[C@@H](Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1 ZINC000008651832 257911740 /nfs/dbraw/zinc/91/17/40/257911740.db2.gz CUWILEAFPRNUMW-GOSISDBHSA-N 0 1 333.391 3.031 40 30 EGEBMN N#Cc1cc(CN[C@H](CO)c2cccc(Br)c2)ccc1F ZINC000183912505 323634187 /nfs/dbraw/zinc/63/41/87/323634187.db2.gz CNPPDVHNYGGYIG-MRXNPFEDSA-N 0 1 349.203 3.283 40 30 EGEBMN O=[N+]([O-])c1cccnc1N=NCc1cc(Cl)cc(Cl)c1O ZINC000409107366 457593178 /nfs/dbraw/zinc/59/31/78/457593178.db2.gz REJLLTFISLGDIP-OMCISZLKSA-N 0 1 327.127 3.448 40 30 EGEBMN N#Cc1cccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)c1 ZINC000035670965 213045441 /nfs/dbraw/zinc/04/54/41/213045441.db2.gz IKXRROMCJNUTNQ-UHFFFAOYSA-N 0 1 326.299 3.378 40 30 EGEBMN C[C@@H](NCC(=O)Nc1cccc(C#N)c1)c1ccc(-n2cccn2)cc1 ZINC000096492177 454370073 /nfs/dbraw/zinc/37/00/73/454370073.db2.gz QYJSRJLSRLSYLP-OAHLLOKOSA-N 0 1 345.406 3.033 40 30 EGEBMN C[C@@H](N[C@@H](C)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C#N)c1 ZINC000056197439 214364802 /nfs/dbraw/zinc/36/48/02/214364802.db2.gz TVGHPVMUCWZIMV-QWHCGFSZSA-N 0 1 338.367 3.144 40 30 EGEBMN CC1=CC(=C2C(=O)c3ccccc3C2=O)C=CN1CCN1CCCC1 ZINC000001617351 452670571 /nfs/dbraw/zinc/67/05/71/452670571.db2.gz JSYYQGHJOVQMFE-UHFFFAOYSA-N 0 1 334.419 3.191 40 30 EGEBMN Cc1cccc2c1nc1[n-]c(N[NH+]=Cc3ccc(N(C)C)cc3)nnc2-1 ZINC000015018338 453551876 /nfs/dbraw/zinc/55/18/76/453551876.db2.gz CKDLADXZGKVUKH-RGVLZGJSSA-N 0 1 345.410 3.327 40 30 EGEBMN CC(O)=C(N=Nc1ccccc1Cl)S(=O)(=O)c1ccccc1 ZINC000016138739 453595550 /nfs/dbraw/zinc/59/55/50/453595550.db2.gz BQSPWEPYIHTKCX-OBGWFSINSA-N 0 1 336.800 3.128 40 30 EGEBMN N#CC(C(=O)c1nnn(-c2ccccc2)c1C1CC1)c1ccccn1 ZINC000096402619 454322146 /nfs/dbraw/zinc/32/21/46/454322146.db2.gz JRTXXUCDZVEREU-OAHLLOKOSA-N 0 1 329.363 3.030 40 30 EGEBMN Cc1c2ccccc2oc1[C@H](C)NCC(=O)N[C@](C)(C#N)C1CC1 ZINC000183570539 455307479 /nfs/dbraw/zinc/30/74/79/455307479.db2.gz FWHPMGGRBVQGLZ-ORAYPTAESA-N 0 1 325.412 3.200 40 30 EGEBMN CC(=O)C(C=NC(=S)Nc1ccccc1)C(=O)Nc1ccccc1 ZINC000018210134 519350485 /nfs/dbraw/zinc/35/04/85/519350485.db2.gz PGVUUUULSRAGKU-VBKFSLOCSA-N 0 1 339.420 3.496 40 30 EGEBMN Cn1cc([C@@H]2CCN(Cc3cc(C#N)ccc3Br)C2)cn1 ZINC000191792358 239302371 /nfs/dbraw/zinc/30/23/71/239302371.db2.gz PCTKMYTVPKVCJD-CYBMUJFWSA-N 0 1 345.244 3.044 40 30 EGEBMN Cn1c2ccccc2[nH]c1=NN=Cc1cc(Br)ccc1O ZINC000007343303 453062030 /nfs/dbraw/zinc/06/20/30/453062030.db2.gz ODWWMYPOHULDDY-RQZCQDPDSA-N 0 1 345.200 3.487 40 30 EGEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(O)cc2)cc1 ZINC000051376571 214092427 /nfs/dbraw/zinc/09/24/27/214092427.db2.gz BZNVVDOHNVVNMT-YVLHZVERSA-N 0 1 326.381 3.204 40 30 EGEBMN O=c1c2ccccc2nc(N=NCc2cccnc2)n1-c1ccccc1 ZINC000005775943 452901532 /nfs/dbraw/zinc/90/15/32/452901532.db2.gz YSCWOVBKJIYNRC-HYARGMPZSA-N 0 1 341.374 3.227 40 30 EGEBMN C=CCn1cc(CN2CCC(O)(c3ccccc3C)CC2)c(C)n1 ZINC000012188733 453350299 /nfs/dbraw/zinc/35/02/99/453350299.db2.gz MCCWCZOUEAMHMD-UHFFFAOYSA-N 0 1 325.456 3.170 40 30 EGEBMN CCOc1cc(C=[NH+][N-]c2nc3cc(OC)ccc3s2)ccc1O ZINC000027027884 258005528 /nfs/dbraw/zinc/00/55/28/258005528.db2.gz OBHPPLKBZKZXAJ-VCHYOVAHSA-N 0 1 343.408 3.277 40 30 EGEBMN CCOc1cccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)c1 ZINC000020637733 453667212 /nfs/dbraw/zinc/66/72/12/453667212.db2.gz LFILRDPQTIOVOW-WMLDXEAASA-N 0 1 332.363 3.116 40 30 EGEBMN Brc1cc(/C=N/Cc2ccccc2)oc1N1CCOCC1 ZINC000059303538 454256550 /nfs/dbraw/zinc/25/65/50/454256550.db2.gz BQMDHEIHQJRWNL-LDADJPATSA-N 0 1 349.228 3.498 40 30 EGEBMN Cc1cc(N2CCCC2)c(F)cc1CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000107810958 454774169 /nfs/dbraw/zinc/77/41/69/454774169.db2.gz ILTPCUGJSMKRKY-KEBDBYFISA-N 0 1 343.362 3.484 40 30 EGEBMN O=C(NCCOCc1ccc(Cl)cc1)N[C@H]1CCCc2cn[nH]c21 ZINC000330032118 456976991 /nfs/dbraw/zinc/97/69/91/456976991.db2.gz IPRTZDXDZHXPIB-HNNXBMFYSA-N 0 1 348.834 3.161 40 30 EGEBMN COc1cc2c(cc1C=NNc1ccc(C(F)(F)F)cn1)OCO2 ZINC000409067460 457592720 /nfs/dbraw/zinc/59/27/20/457592720.db2.gz DFEPLAHUNOGBLZ-CGOBSMCZSA-N 0 1 339.273 3.284 40 30 EGEBMN CCOc1cc(/C=N/NCc2ccccc2Cl)cc([N+](=O)[O-])c1O ZINC000008811384 453234836 /nfs/dbraw/zinc/23/48/36/453234836.db2.gz BOUIEJSURJGBCP-GIJQJNRQSA-N 0 1 349.774 3.476 40 30 EGEBMN CC(C)CCN1CCN(C(=O)c2cccc(SCC#N)c2)CC1 ZINC000096456395 454358751 /nfs/dbraw/zinc/35/87/51/454358751.db2.gz LQNLHRGMUZVSJJ-UHFFFAOYSA-N 0 1 331.485 3.106 40 30 EGEBMN O=C(NCc1cc(Cl)sc1Cl)[C@@H]1CCc2[nH]nnc2C1 ZINC000328960846 456801716 /nfs/dbraw/zinc/80/17/16/456801716.db2.gz KMCXJPORVQCJCD-ZCFIWIBFSA-N 0 1 331.228 3.435 40 30 EGEBMN O=C(NCc1cc(Cl)sc1Cl)[C@@H]1CCc2nn[nH]c2C1 ZINC000328960846 456801719 /nfs/dbraw/zinc/80/17/19/456801719.db2.gz KMCXJPORVQCJCD-ZCFIWIBFSA-N 0 1 331.228 3.435 40 30 EGEBMN O=C(NCCOCc1ccc(Cl)cc1)N[C@@H]1CCCc2cn[nH]c21 ZINC000330032120 456977154 /nfs/dbraw/zinc/97/71/54/456977154.db2.gz IPRTZDXDZHXPIB-OAHLLOKOSA-N 0 1 348.834 3.161 40 30 EGEBMN C#CCOc1cccc(CN2C[C@H]3ON=C(c4ccc(C)cc4)[C@@H]3C2)c1 ZINC000072343272 216159876 /nfs/dbraw/zinc/15/98/76/216159876.db2.gz MYEGPJTXVIVWPW-NHCUHLMSSA-N 0 1 346.430 3.242 40 30 EGEBMN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(OC)c1O ZINC000005687966 452895548 /nfs/dbraw/zinc/89/55/48/452895548.db2.gz HSZKTDQSQSWPCV-IFRROFPPSA-N 0 1 341.289 3.269 40 30 EGEBMN CCC(CC)CN(CCC#N)C(=O)c1nnc2ccccc2c1O ZINC000096411229 454329202 /nfs/dbraw/zinc/32/92/02/454329202.db2.gz SLFLDKNIBOCAKY-UHFFFAOYSA-N 0 1 326.400 3.127 40 30 EGEBMN COc1ccc(C)cc1S(=O)(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222982350 456052764 /nfs/dbraw/zinc/05/27/64/456052764.db2.gz WLQSXQWKPYHOPK-UHFFFAOYSA-N 0 1 342.420 3.360 40 30 EGEBMN CCOc1cc(C=NNc2nc3ccccc3[nH]2)cc([N+](=O)[O-])c1O ZINC000409043435 457592119 /nfs/dbraw/zinc/59/21/19/457592119.db2.gz FGOKZSKJHKTGCM-RQZCQDPDSA-N 0 1 341.327 3.021 40 30 EGEBMN COc1cccc([C@@H](C)N2CCN(c3cc(C#N)cc(C)n3)CC2)c1 ZINC000587872966 459895313 /nfs/dbraw/zinc/89/53/13/459895313.db2.gz OMNBNRYDYZDDJU-MRXNPFEDSA-N 0 1 336.439 3.154 40 30 EGEBMN CN(C)CCO/N=C(\c1ccc(Br)cc1)c1cccnc1 ZINC000001951888 521792460 /nfs/dbraw/zinc/79/24/60/521792460.db2.gz IGOFEQMFUSBFNM-KNTRCKAVSA-N 0 1 348.244 3.175 40 30 EGEBMN C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000008300593 1291102441 /nfs/dbraw/zinc/10/24/41/1291102441.db2.gz JCFQXVYFIWOKOW-BULFRSBZSA-N 0 1 344.458 3.427 40 30 biogenic,in-vitro EGEBMN CCCCNC(O)=NS(=O)(=O)c1ccccc1-c1ccccc1 ZINC000036394562 213097414 /nfs/dbraw/zinc/09/74/14/213097414.db2.gz YWWNAIIJUNAUOU-UHFFFAOYSA-N 0 1 332.425 3.346 40 30 EGEBMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 ZINC000008299991 453187963 /nfs/dbraw/zinc/18/79/63/453187963.db2.gz OOHPTNLYNSKWCG-DUVNUKRYSA-N 0 1 338.373 3.332 40 30 biogenic,in-vitro EGEBMN O=[N+]([O-])c1ccc(N=NCc2ccc(N3CCCCC3)cc2)nc1 ZINC000408909636 457590434 /nfs/dbraw/zinc/59/04/34/457590434.db2.gz HWMAYJASIYZYMI-UNOMPAQXSA-N 0 1 325.372 3.426 40 30 EGEBMN N#Cc1cccnc1N1CCCN(c2ccnc3cc(F)ccc32)CC1 ZINC000079096590 274928566 /nfs/dbraw/zinc/92/85/66/274928566.db2.gz DWWRGWSIINGALO-UHFFFAOYSA-N 0 1 347.397 3.357 40 30 EGEBMN O=[N+]([O-])c1ccc(N=NCc2cc(Cl)cc(Cl)c2O)nc1 ZINC000012339648 453356726 /nfs/dbraw/zinc/35/67/26/453356726.db2.gz SKTFXOYRLQSRAW-BNCCVWRVSA-N 0 1 327.127 3.448 40 30 EGEBMN Cc1c2ccccc2oc1[C@@H](C)NCC(=O)N[C@](C)(C#N)C1CC1 ZINC000183570522 455307621 /nfs/dbraw/zinc/30/76/21/455307621.db2.gz FWHPMGGRBVQGLZ-BFUOFWGJSA-N 0 1 325.412 3.200 40 30 EGEBMN C[C@H](c1ccccc1)N(C)CC(=O)N(CCC#N)Cc1ccco1 ZINC000049581338 526090748 /nfs/dbraw/zinc/09/07/48/526090748.db2.gz IEZQKCRGZXVORB-MRXNPFEDSA-N 0 1 325.412 3.215 40 30 EGEBMN O=[N+]([O-])c1ccc(N2CCCCC2)cc1N=NC1CN2CCC1CC2 ZINC000066344469 132811344 /nfs/dbraw/zinc/81/13/44/132811344.db2.gz GOTHDHUGQHCOTF-LVZFUZTISA-N 0 1 343.431 3.079 40 30 EGEBMN Cc1ccc2nc(Nc3ccc(Cl)cc3)c(/C=N/O)c(=O)n2c1 ZINC000000046531 281162246 /nfs/dbraw/zinc/16/22/46/281162246.db2.gz CLTWLHFNHLYCSM-QGMBQPNBSA-N 0 1 328.759 3.208 40 30 EGEBMN C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2[C@@H]1c1ccco1 ZINC000006551904 452952616 /nfs/dbraw/zinc/95/26/16/452952616.db2.gz PWFVWAUQDPSDQD-CYBMUJFWSA-N 0 1 341.392 3.356 40 30 EGEBMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(O)cc2O)cc1 ZINC000054360513 214232364 /nfs/dbraw/zinc/23/23/64/214232364.db2.gz LIQIPDSYXIFNGO-MFOYZWKCSA-N 0 1 326.381 3.210 40 30 EGEBMN C[C@@H](N[C@H](C)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C#N)c1 ZINC000056197441 214365144 /nfs/dbraw/zinc/36/51/44/214365144.db2.gz TVGHPVMUCWZIMV-CHWSQXEVSA-N 0 1 338.367 3.144 40 30 EGEBMN C=C(C)C(=O)OCCOc1ccc(C(=O)c2ccccc2)c(O)c1 ZINC000022007521 212269538 /nfs/dbraw/zinc/26/95/38/212269538.db2.gz DOZGRCMRCPSZHG-UHFFFAOYSA-N 0 1 326.348 3.121 40 30 EGEBMN C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccco1 ZINC000019959803 453660898 /nfs/dbraw/zinc/66/08/98/453660898.db2.gz VIKLVZCYIYKGLL-KRTXAFLBSA-N 0 1 338.289 3.158 40 30 EGEBMN CC(C)c1n[nH]c(NC(=O)COc2ccccc2Br)n1 ZINC000095449247 454214689 /nfs/dbraw/zinc/21/46/89/454214689.db2.gz DWIUKOFSKMOREM-UHFFFAOYSA-N 0 1 339.193 3.358 40 30 EGEBMN CC(C)c1nc(NC(=O)COc2ccccc2Br)n[nH]1 ZINC000095449247 454214693 /nfs/dbraw/zinc/21/46/93/454214693.db2.gz DWIUKOFSKMOREM-UHFFFAOYSA-N 0 1 339.193 3.358 40 30 EGEBMN N#CC(C(=O)Nc1ccccc1)C(=O)c1coc(Br)c1 ZINC000128203066 455034912 /nfs/dbraw/zinc/03/49/12/455034912.db2.gz QJVZVMXHFLNXNX-NSHDSACASA-N 0 1 333.141 3.003 40 30 EGEBMN COc1cccc([C@H](C)N2CCN(c3cc(C#N)cc(C)n3)CC2)c1 ZINC000587872965 459894919 /nfs/dbraw/zinc/89/49/19/459894919.db2.gz OMNBNRYDYZDDJU-INIZCTEOSA-N 0 1 336.439 3.154 40 30 EGEBMN COc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc([N+](=O)[O-])c1O ZINC000036329701 213084227 /nfs/dbraw/zinc/08/42/27/213084227.db2.gz DBIREDFMOABIKU-RUDMXATFSA-N 0 1 342.351 3.271 40 30 EGEBMN COc1ccc(C(=O)/C=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1 ZINC000035600431 213041387 /nfs/dbraw/zinc/04/13/87/213041387.db2.gz LTQZENFKBZSLGY-FPYGCLRLSA-N 0 1 329.308 3.214 40 30 EGEBMN COc1ccc([C@H](CNC(=O)c2cccc(C#N)c2)N2CCCC2)cc1 ZINC000012785052 453404438 /nfs/dbraw/zinc/40/44/38/453404438.db2.gz NAEIAWYXQNGMOA-FQEVSTJZSA-N 0 1 349.434 3.134 40 30 EGEBMN C[C@@H](N[C@@H](C)C(=O)Nc1cccc(C#N)c1)c1cccc([N+](=O)[O-])c1 ZINC000056197437 214364896 /nfs/dbraw/zinc/36/48/96/214364896.db2.gz TVGHPVMUCWZIMV-OLZOCXBDSA-N 0 1 338.367 3.144 40 30 EGEBMN Cc1cccc(-c2n[nH]c(SCC(=O)Nc3ccccc3C#N)n2)c1 ZINC000019927524 212084436 /nfs/dbraw/zinc/08/44/36/212084436.db2.gz FJSMNYHREJARBR-UHFFFAOYSA-N 0 1 349.419 3.383 40 30 EGEBMN COc1cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)ccc1O ZINC000001239451 452648816 /nfs/dbraw/zinc/64/88/16/452648816.db2.gz ULUUPBXLBTXAFU-YVLHZVERSA-N 0 1 326.381 3.204 40 30 EGEBMN CCOC(=O)c1csc([C@@H](C#N)C(=O)c2cccc3cc[nH]c32)n1 ZINC000076883983 454046241 /nfs/dbraw/zinc/04/62/41/454046241.db2.gz UYIDSISRNWAENY-LBPRGKRZSA-N 0 1 339.376 3.291 40 30 EGEBMN CCOC(=O)c1csc(C(C#N)C(=O)c2cccc3cc[nH]c32)n1 ZINC000076883983 454046242 /nfs/dbraw/zinc/04/62/42/454046242.db2.gz UYIDSISRNWAENY-LBPRGKRZSA-N 0 1 339.376 3.291 40 30 EGEBMN CC(C)N(C)Cc1cnc2n1CCN(Cc1cccc(C#N)c1)[C@@H]2C ZINC000096201208 454303013 /nfs/dbraw/zinc/30/30/13/454303013.db2.gz SVIQJRUIOUKZLX-MRXNPFEDSA-N 0 1 337.471 3.172 40 30 EGEBMN CN(C(=O)c1ccco1)c1ccccc1C(=O)C(C#N)c1ccccn1 ZINC000078715030 454304981 /nfs/dbraw/zinc/30/49/81/454304981.db2.gz KFBBNNOWNXSOCG-HNNXBMFYSA-N 0 1 345.358 3.441 40 30 EGEBMN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1O ZINC000136054419 454717319 /nfs/dbraw/zinc/71/73/19/454717319.db2.gz UPSVLOBIOCFVKV-ZPZDAZKLSA-N 0 1 332.406 3.275 40 30 EGEBMN CCn1c2ccccc2[nH]c1=NN=Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000408692374 457585574 /nfs/dbraw/zinc/58/55/74/457585574.db2.gz LCWDYPQBJFDDHA-WOJGMQOQSA-N 0 1 339.355 3.419 40 30 EGEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2O)cc1 ZINC000051376655 214092204 /nfs/dbraw/zinc/09/22/04/214092204.db2.gz OHWQRVAHTCKZNF-YVLHZVERSA-N 0 1 326.381 3.204 40 30 EGEBMN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@H](C)O[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000035361021 277812443 /nfs/dbraw/zinc/81/24/43/277812443.db2.gz CNUKCRQWTYDAEH-OXZOJPPVSA-N 0 1 347.499 3.410 40 30 biogenic EGEBMN C#CCN1C(=O)S/C(=C/c2cc(Cl)cc(Cl)c2O)C1=O ZINC000006300469 452933924 /nfs/dbraw/zinc/93/39/24/452933924.db2.gz GQFSZBPECNTXGW-BJMVGYQFSA-N 0 1 328.176 3.369 40 30 EGEBMN Cc1ccc(C(=O)C(C#N)c2nnnn2-c2ccc(Cl)cc2)cc1 ZINC000016291742 453599855 /nfs/dbraw/zinc/59/98/55/453599855.db2.gz KYIJYWGLKXLYTH-HNNXBMFYSA-N 0 1 337.770 3.114 40 30 EGEBMN CCOc1ccccc1[C@@H]1C(C#N)C(=O)Nc2nc3ccccc3n21 ZINC000020637867 453667114 /nfs/dbraw/zinc/66/71/14/453667114.db2.gz DAQGIFKBTRWXRD-CXAGYDPISA-N 0 1 332.363 3.116 40 30 EGEBMN N#Cc1cc([N+](=O)[O-])ccc1Nc1cccc(N2CCC[NH+]=C2[O-])c1 ZINC000078508938 454266218 /nfs/dbraw/zinc/26/62/18/454266218.db2.gz PNCRMNMXWDNSME-UHFFFAOYSA-N 0 1 337.339 3.130 40 30 EGEBMN COc1ccc([C@@H]2CCc3cc4c(cc3/C2=N/O)OCO4)cc1OC ZINC000103041121 454534002 /nfs/dbraw/zinc/53/40/02/454534002.db2.gz JQEHLDMXRJMVNO-XEXOPBTESA-N 0 1 341.363 3.341 40 30 EGEBMN CN(Cc1nnc[nH]1)C(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1 ZINC000187045659 455865843 /nfs/dbraw/zinc/86/58/43/455865843.db2.gz XTVHPWQLCSBNAX-UHFFFAOYSA-N 0 1 348.366 3.133 40 30 EGEBMN COc1ccc(F)cc1S(=O)(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000223023812 241591110 /nfs/dbraw/zinc/59/11/10/241591110.db2.gz ZYWZYKLXEFVLFK-UHFFFAOYSA-N 0 1 346.383 3.190 40 30 EGEBMN O=C1C(=N[N-]c2cccc[nH+]2)c2cc(Cl)ccc2N1C1CSC1 ZINC000223740324 280247497 /nfs/dbraw/zinc/24/74/97/280247497.db2.gz XKZLKQDHVHFXQX-HKWRFOASSA-N 0 1 344.827 3.013 40 30 EGEBMN Cn1c2ccccc2[nH]c1=NN=Cc1cc2c(cc1Cl)OCO2 ZINC000007343416 453062181 /nfs/dbraw/zinc/06/21/81/453062181.db2.gz KYPZVLRRNLNLJU-QGMBQPNBSA-N 0 1 328.759 3.401 40 30 EGEBMN COc1ccc([C@@H](CNC(=O)c2cccc(C#N)c2)N2CCCC2)cc1 ZINC000012785048 453404707 /nfs/dbraw/zinc/40/47/07/453404707.db2.gz NAEIAWYXQNGMOA-HXUWFJFHSA-N 0 1 349.434 3.134 40 30 EGEBMN Cc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccccc2C#N)n1 ZINC000020195622 212110167 /nfs/dbraw/zinc/11/01/67/212110167.db2.gz FAZCQMOJDFEBMU-UHFFFAOYSA-N 0 1 349.419 3.383 40 30 EGEBMN Cc1ccc(OCCCC(=O)ONC(=N)c2ccccc2C)cc1 ZINC000008429712 453203340 /nfs/dbraw/zinc/20/33/40/453203340.db2.gz ZHMNIPAJLBNASN-UHFFFAOYSA-N 0 1 326.396 3.326 40 30 EGEBMN Cc1ncccc1NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000083577431 453952933 /nfs/dbraw/zinc/95/29/33/453952933.db2.gz ONXUZMFWVIVQME-UHFFFAOYSA-N 0 1 341.314 3.081 40 30 EGEBMN CC(C)N(C)Cc1cnc2n1CCN(Cc1cccc(C#N)c1)[C@H]2C ZINC000096201209 454302257 /nfs/dbraw/zinc/30/22/57/454302257.db2.gz SVIQJRUIOUKZLX-INIZCTEOSA-N 0 1 337.471 3.172 40 30 EGEBMN N#CCNC(=O)CN[C@@H](c1ccccc1)c1cccc2ccccc21 ZINC000096455515 454357589 /nfs/dbraw/zinc/35/75/89/454357589.db2.gz DDBVKHQZNFEXJY-NRFANRHFSA-N 0 1 329.403 3.159 40 30 EGEBMN COc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=N\O ZINC000109720079 454834662 /nfs/dbraw/zinc/83/46/62/454834662.db2.gz NMYBLBBYOUTRIU-NVMNQCDNSA-N 0 1 334.759 3.174 40 30 EGEBMN C=CCOc1ccc(NS(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000223677119 456059662 /nfs/dbraw/zinc/05/96/62/456059662.db2.gz BPXVCKKYHUFPTK-UHFFFAOYSA-N 0 1 349.408 3.069 40 30 EGEBMN COc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N\O)cc1 ZINC000409377226 457598898 /nfs/dbraw/zinc/59/88/98/457598898.db2.gz FWSKVVJDRQKTSW-NVMNQCDNSA-N 0 1 334.759 3.174 40 30 EGEBMN CCCCCCCCOC(=O)[C@@H]([NH3+])Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000033358468 520040088 /nfs/dbraw/zinc/04/00/88/520040088.db2.gz ZIEJDWACCIGWMP-AWEZNQCLSA-N 0 1 338.404 3.074 40 30 biogenic EGEBMN Cc1cc(NN=Cc2ccc([N+](=O)[O-])o2)c2cc3c(cc2n1)OCO3 ZINC000005392937 452866904 /nfs/dbraw/zinc/86/69/04/452866904.db2.gz IEKHHPHABYSIRE-REZTVBANSA-N 0 1 340.295 3.219 40 30 EGEBMN COc1ccc(/C(CNC(=O)OC(C)(C)C)=N\O)cc1SC ZINC000599884684 460354199 /nfs/dbraw/zinc/35/41/99/460354199.db2.gz NYXYYQAKWRJQAX-BOPFTXTBSA-N 0 1 326.418 3.120 40 30 EGEBMN COc1ccc(C(=O)/C=C\c2ccc(OC)c(OC)c2OC)c(O)c1 ZINC000005492980 452878891 /nfs/dbraw/zinc/87/88/91/452878891.db2.gz DOMQQVLOFWGMFV-UITAMQMPSA-N 0 1 344.363 3.323 40 30 EGEBMN O=c1c(Cl)c(NN=Cc2ccc(O)cc2)cnn1-c1ccccc1 ZINC000005776060 452902475 /nfs/dbraw/zinc/90/24/75/452902475.db2.gz USKPOCXBSIPBQJ-VXLYETTFSA-N 0 1 340.770 3.038 40 30 EGEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1c[nH]c2ccccc21 ZINC000020638141 453667908 /nfs/dbraw/zinc/66/79/08/453667908.db2.gz NTFJNFIFVFWGLA-SJKOYZFVSA-N 0 1 327.347 3.199 40 30 EGEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1c[nH]c2ccccc21 ZINC000020638135 453667924 /nfs/dbraw/zinc/66/79/24/453667924.db2.gz NTFJNFIFVFWGLA-YVEFUNNKSA-N 0 1 327.347 3.199 40 30 EGEBMN CCS(=O)(=O)c1ccc(C=NNc2nc3ccccc3o2)cc1 ZINC000031335085 453845641 /nfs/dbraw/zinc/84/56/41/453845641.db2.gz YZHSECYIDNWEPD-BOPFTXTBSA-N 0 1 329.381 3.067 40 30 EGEBMN N#Cc1ccc(C2([NH2+]Cc3ccc4nc[nH]c4c3)CCOCC2)cc1 ZINC000527810803 268212088 /nfs/dbraw/zinc/21/20/88/268212088.db2.gz JYODUFNOWJMVJK-UHFFFAOYSA-N 0 1 332.407 3.230 40 30 EGEBMN CCOC(=O)c1csc([C@H](C#N)C(=O)c2cccc3cc[nH]c32)n1 ZINC000076883986 454046089 /nfs/dbraw/zinc/04/60/89/454046089.db2.gz UYIDSISRNWAENY-GFCCVEGCSA-N 0 1 339.376 3.291 40 30 EGEBMN CCOC(=O)c1csc(C(C#N)C(=O)c2cccc3cc[nH]c32)n1 ZINC000076883986 454046093 /nfs/dbraw/zinc/04/60/93/454046093.db2.gz UYIDSISRNWAENY-GFCCVEGCSA-N 0 1 339.376 3.291 40 30 EGEBMN CCS(=O)(=O)c1ccc(C=NNc2nc3ccccc3o2)cc1 ZINC000005863871 452908133 /nfs/dbraw/zinc/90/81/33/452908133.db2.gz YZHSECYIDNWEPD-GZTJUZNOSA-N 0 1 329.381 3.067 40 30 EGEBMN Cc1ccc(C(=O)C(C#N)c2nnnn2-c2ccc(Cl)cc2)cc1 ZINC000016291740 453600066 /nfs/dbraw/zinc/60/00/66/453600066.db2.gz KYIJYWGLKXLYTH-OAHLLOKOSA-N 0 1 337.770 3.114 40 30 EGEBMN CC(=Cc1csc(-c2ccccn2)n1)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000225719207 242002238 /nfs/dbraw/zinc/00/22/38/242002238.db2.gz HEKJFECXKFRYEP-YFHOEESVSA-N 0 1 335.392 3.029 40 30 EGEBMN CCCCn1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 ZINC000225871832 242068552 /nfs/dbraw/zinc/06/85/52/242068552.db2.gz LFZRYQANMKTTEU-UHFFFAOYSA-N 0 1 337.471 3.064 40 30 EGEBMN N#Cc1csc(CN2CCC(C(=O)NCc3ccccc3)CC2)c1 ZINC000096489504 218866291 /nfs/dbraw/zinc/86/62/91/218866291.db2.gz CFSOZMZJEMWFQB-UHFFFAOYSA-N 0 1 339.464 3.148 40 30 EGEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2ccco2)cc1 ZINC000020060647 453661946 /nfs/dbraw/zinc/66/19/46/453661946.db2.gz JTNRVKYZBCUFMA-LDADJPATSA-N 0 1 327.365 3.226 40 30 EGEBMN COc1cc(/C=N/NCc2ccccc2Cl)cc([N+](=O)[O-])c1O ZINC000042646805 454017867 /nfs/dbraw/zinc/01/78/67/454017867.db2.gz FZYKQURTZJJDDX-CAOOACKPSA-N 0 1 335.747 3.086 40 30 EGEBMN CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1nnc2ccccc2c1O ZINC000096411214 454327839 /nfs/dbraw/zinc/32/78/39/454327839.db2.gz NYYGVPFVDNBHSD-UHFFFAOYSA-N 0 1 346.390 3.258 40 30 EGEBMN N#Cc1ccc(OC2CCN(Cc3cnc4ccccn34)CC2)cc1 ZINC000096468489 454361205 /nfs/dbraw/zinc/36/12/05/454361205.db2.gz MTBYISXIMOEBHB-UHFFFAOYSA-N 0 1 332.407 3.249 40 30 EGEBMN Cc1cc(N2CCCC2)ccc1CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000408961329 457589838 /nfs/dbraw/zinc/58/98/38/457589838.db2.gz ROWYIAPLYBNKAX-YBFXNURJSA-N 0 1 325.372 3.344 40 30 EGEBMN C#CCOc1cccc(CN2C[C@@H]3ON=C(c4ccc(C)cc4)[C@H]3C2)c1 ZINC000072343269 216159915 /nfs/dbraw/zinc/15/99/15/216159915.db2.gz MYEGPJTXVIVWPW-SFTDATJTSA-N 0 1 346.430 3.242 40 30 EGEBMN COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c(O)c1 ZINC000004039016 201360785 /nfs/dbraw/zinc/36/07/85/201360785.db2.gz DZTVNCZEBJIELH-XVNBXDOJSA-N 0 1 326.348 3.458 40 30 biogenic EGEBMN N#CC(C(=O)Nc1ccccc1)C(=O)c1coc(Br)c1 ZINC000128203310 455034880 /nfs/dbraw/zinc/03/48/80/455034880.db2.gz QJVZVMXHFLNXNX-LLVKDONJSA-N 0 1 333.141 3.003 40 30 EGEBMN C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(SC)c1 ZINC000008254614 576116063 /nfs/dbraw/zinc/11/60/63/576116063.db2.gz WZUGEQTVBPESNO-OFQRWUPVSA-N 0 1 345.537 3.039 40 30 biogenic,in-vitro EGEBMN N#CC1(c2ccccc2)CCN(C[C@H](O)c2ccc3c(c2)CCO3)CC1 ZINC000013999857 453497561 /nfs/dbraw/zinc/49/75/61/453497561.db2.gz VYTAQFZYTXPAFY-FQEVSTJZSA-N 0 1 348.446 3.212 40 30 EGEBMN N#Cc1cc(CN[C@@H](CO)c2cccc(Br)c2)ccc1F ZINC000183912524 455338210 /nfs/dbraw/zinc/33/82/10/455338210.db2.gz CNPPDVHNYGGYIG-INIZCTEOSA-N 0 1 349.203 3.283 40 30 EGEBMN Cc1cc(N=NCc2ccc(O)cc2O)nc(-c2ccccc2O)n1 ZINC000005002984 525044219 /nfs/dbraw/zinc/04/42/19/525044219.db2.gz FFAHRKFGUPZZHC-VXLYETTFSA-N 0 1 336.351 3.015 40 30 EGEBMN Cc1cc(NN=Cc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3 ZINC000031769271 202209538 /nfs/dbraw/zinc/20/95/38/202209538.db2.gz BQEYNIRSTCBFEH-ZBKNUEDVSA-N 0 1 349.346 3.447 40 30 EGEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1c[nH]c2ccccc21 ZINC000020638138 453667362 /nfs/dbraw/zinc/66/73/62/453667362.db2.gz NTFJNFIFVFWGLA-SJCJKPOMSA-N 0 1 327.347 3.199 40 30 EGEBMN COc1cccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)c1O ZINC000001299439 452653757 /nfs/dbraw/zinc/65/37/57/452653757.db2.gz JPPLAWRMOSLQFA-YVLHZVERSA-N 0 1 326.381 3.204 40 30 EGEBMN Cc1nc(NN=Cc2ccc([N+](=O)[O-])cc2)cc(N2CCCCC2)n1 ZINC000004595619 452809932 /nfs/dbraw/zinc/80/99/32/452809932.db2.gz OUYPCFAKTGEUPQ-LDADJPATSA-N 0 1 340.387 3.130 40 30 EGEBMN C[C@H](N[C@@H](C)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cccc(C#N)c1 ZINC000056197436 214365114 /nfs/dbraw/zinc/36/51/14/214365114.db2.gz TVGHPVMUCWZIMV-STQMWFEESA-N 0 1 338.367 3.144 40 30 EGEBMN C=CCN1CC[C@H](Sc2nc(Cc3ccccc3)c(C)[nH]2)C1=O ZINC000225568426 456093206 /nfs/dbraw/zinc/09/32/06/456093206.db2.gz ALKWWNWWRVRJCU-INIZCTEOSA-N 0 1 327.453 3.188 40 30 EGEBMN O=[N+]([O-])c1ccc(N=NCc2ccc(N3CCCC3)c(F)c2)nc1 ZINC000409068287 457591996 /nfs/dbraw/zinc/59/19/96/457591996.db2.gz IJQFDOHPPWMYDB-VXLYETTFSA-N 0 1 329.335 3.175 40 30 EGEBMN C[C@@H](c1ccccc1)N(C)CC(=O)N(CCC#N)Cc1ccco1 ZINC000049581337 526086233 /nfs/dbraw/zinc/08/62/33/526086233.db2.gz IEZQKCRGZXVORB-INIZCTEOSA-N 0 1 325.412 3.215 40 30 EGEBMN Cc1nc(N2CCCCC2)cc([N-]N=Cc2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000004474822 452804648 /nfs/dbraw/zinc/80/46/48/452804648.db2.gz XJBSBLKTDJJPKC-LDADJPATSA-N 0 1 340.387 3.130 40 30 EGEBMN CSc1ccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000009262164 453248339 /nfs/dbraw/zinc/24/83/39/453248339.db2.gz YAYHGPBEUJIUAZ-XJKSGUPXSA-N 0 1 334.404 3.439 40 30 EGEBMN NS(=O)(=O)c1ccc(/N=C\c2cc(Cl)cc(Cl)c2O)cc1 ZINC000018105843 453643859 /nfs/dbraw/zinc/64/38/59/453643859.db2.gz ZBUILKZAUXTOSA-IDUWFGFVSA-N 0 1 345.207 3.097 40 30 EGEBMN CCOc1ccccc1[C@@H]1C(C#N)C(=O)Nc2nc3ccccc3n21 ZINC000020637873 453667478 /nfs/dbraw/zinc/66/74/78/453667478.db2.gz DAQGIFKBTRWXRD-SUMWQHHRSA-N 0 1 332.363 3.116 40 30 EGEBMN CN(C(=O)c1ccco1)c1ccccc1C(=O)C(C#N)c1ccccn1 ZINC000078715036 454304379 /nfs/dbraw/zinc/30/43/79/454304379.db2.gz KFBBNNOWNXSOCG-OAHLLOKOSA-N 0 1 345.358 3.441 40 30 EGEBMN Cn1c2ccccc2nc1C(C#N)C(=O)c1noc2c1CCCCC2 ZINC000158768389 455327868 /nfs/dbraw/zinc/32/78/68/455327868.db2.gz CMWVBHMLTOFQJM-CYBMUJFWSA-N 0 1 334.379 3.320 40 30 EGEBMN COc1cc(C=NNc2ccc3ccccc3n2)cc([N+](=O)[O-])c1O ZINC000036265295 213080015 /nfs/dbraw/zinc/08/00/15/213080015.db2.gz NFRABGWXYOSZPT-VCHYOVAHSA-N 0 1 338.323 3.303 40 30 EGEBMN COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(O)c1 ZINC000017107152 453628974 /nfs/dbraw/zinc/62/89/74/453628974.db2.gz DOMQQVLOFWGMFV-WEVVVXLNSA-N 0 1 344.363 3.323 40 30 EGEBMN Cc1cc(C)nc(C(C#N)C(=O)c2cccc(OC(F)(F)F)c2)n1 ZINC000121490799 454441986 /nfs/dbraw/zinc/44/19/86/454441986.db2.gz QIUTVSVNTJPMKS-ZDUSSCGKSA-N 0 1 335.285 3.482 40 30 EGEBMN CCOc1ccc(OCC)c(NS(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000007055853 208579002 /nfs/dbraw/zinc/57/90/02/208579002.db2.gz RBPRCLPRKDBIKF-UHFFFAOYSA-N 0 1 346.408 3.156 40 30 EGEBMN N=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000017071166 453628320 /nfs/dbraw/zinc/62/83/20/453628320.db2.gz CRYGWIJMBZPLCD-UHFFFAOYSA-N 0 1 339.786 3.149 40 30 EGEBMN CCOc1ncc(C(=O)C(C#N)c2nc(C)cc(C)n2)cc1Cl ZINC000079029117 454357934 /nfs/dbraw/zinc/35/79/34/454357934.db2.gz MSKSPQBXXZCLQX-LBPRGKRZSA-N 0 1 330.775 3.031 40 30 EGEBMN CC(=O)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1 ZINC000000074604 452498436 /nfs/dbraw/zinc/49/84/36/452498436.db2.gz OONLDSBMZOWCKC-OAHLLOKOSA-N 0 1 331.755 3.418 40 30 EGEBMN COc1ccc2c(C)cc([N-]N=Cc3ccc([N+](=O)[O-])o3)[nH+]c2c1 ZINC000005392946 452866757 /nfs/dbraw/zinc/86/67/57/452866757.db2.gz ICXPWGLLFWRFSL-MFOYZWKCSA-N 0 1 326.312 3.499 40 30 EGEBMN Cc1cc(NN=Cc2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3 ZINC000005552546 452882856 /nfs/dbraw/zinc/88/28/56/452882856.db2.gz BQEYNIRSTCBFEH-DNTJNYDQSA-N 0 1 349.346 3.447 40 30 EGEBMN O/N=C(/CN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000031667153 453851869 /nfs/dbraw/zinc/85/18/69/453851869.db2.gz KLDWIXPULQEEPN-ZZEZOPTASA-N 0 1 329.831 3.341 40 30 EGEBMN C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccccc4)cnn32)CC1 ZINC000040216574 453949326 /nfs/dbraw/zinc/94/93/26/453949326.db2.gz BXPUZEHTDMWEFM-UHFFFAOYSA-N 0 1 347.466 3.403 40 30 EGEBMN COc1cc([N+](=O)[O-])cc(C=NN=c2[nH]c3ccccc3s2)c1O ZINC000059514228 454260763 /nfs/dbraw/zinc/26/07/63/454260763.db2.gz YUAZYAVPHIKZRL-LZYBPNLTSA-N 0 1 344.352 3.365 40 30 EGEBMN N#Cc1ccc(NC(=O)CCNC2(c3nccs3)CCCC2)cc1 ZINC000096444986 454352206 /nfs/dbraw/zinc/35/22/06/454352206.db2.gz FHEIGBBJSKDCHW-UHFFFAOYSA-N 0 1 340.452 3.402 40 30 EGEBMN CC1(C)C[C@H](NCc2nnc(-c3ccc(C#N)cc3)o2)C(C)(C)O1 ZINC000097100439 454406582 /nfs/dbraw/zinc/40/65/82/454406582.db2.gz ZMHUFZDEAWBROG-AWEZNQCLSA-N 0 1 326.400 3.044 40 30 EGEBMN COc1ccc(CN2CCC(C(=O)Nc3ccccc3)CC2)cc1C#N ZINC000179188234 455017605 /nfs/dbraw/zinc/01/76/05/455017605.db2.gz ODCRSUHXQXQIIX-UHFFFAOYSA-N 0 1 349.434 3.418 40 30 EGEBMN CCOc1ccc(/C(CNC(=O)OC(C)(C)C)=N/O)cc1OCC ZINC000599884670 460354275 /nfs/dbraw/zinc/35/42/75/460354275.db2.gz JEEUEZGTGGKABL-CPNJWEJPSA-N 0 1 338.404 3.187 40 30 EGEBMN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@@H](C)O[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000019703269 453658370 /nfs/dbraw/zinc/65/83/70/453658370.db2.gz CNUKCRQWTYDAEH-YIZUQDSXSA-N 0 1 347.499 3.410 40 30 biogenic EGEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1c[nH]c2ccccc21 ZINC000020638145 453667672 /nfs/dbraw/zinc/66/76/72/453667672.db2.gz NTFJNFIFVFWGLA-PXAZEXFGSA-N 0 1 327.347 3.199 40 30 EGEBMN C#CCN1CCC(C(=O)N2CCC[C@H]2c2cccc(Cl)c2)CC1 ZINC000057175543 454109266 /nfs/dbraw/zinc/10/92/66/454109266.db2.gz FSZUUPYVSPSARB-SFHVURJKSA-N 0 1 330.859 3.349 40 30 EGEBMN COc1cc2c(cc1OC)C(O)=CC(=C1C(=O)CC(C)(C)CC1=O)N2 ZINC000012406685 286257863 /nfs/dbraw/zinc/25/78/63/286257863.db2.gz HJSRJLJSIVLGSG-UHFFFAOYSA-N 0 1 343.379 3.241 40 30 EGEBMN COC(=O)[C@H](Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1 ZINC000013002737 453436324 /nfs/dbraw/zinc/43/63/24/453436324.db2.gz CUWILEAFPRNUMW-SFHVURJKSA-N 0 1 333.391 3.031 40 30 EGEBMN CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1O ZINC000036145030 213072371 /nfs/dbraw/zinc/07/23/71/213072371.db2.gz CTWHMTOIXXWCIR-SXGWCWSVSA-N 0 1 346.299 3.053 40 30 EGEBMN O/N=C(\CN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000008618944 453220262 /nfs/dbraw/zinc/22/02/62/453220262.db2.gz KLDWIXPULQEEPN-CZIZESTLSA-N 0 1 329.831 3.341 40 30 EGEBMN CSc1ccc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000009262165 453250001 /nfs/dbraw/zinc/25/00/01/453250001.db2.gz YAYHGPBEUJIUAZ-BBRMVZONSA-N 0 1 334.404 3.439 40 30 EGEBMN N#CC(C(=O)c1nnn(-c2ccccc2)c1C1CC1)c1ccccn1 ZINC000096402618 454322689 /nfs/dbraw/zinc/32/26/89/454322689.db2.gz JRTXXUCDZVEREU-HNNXBMFYSA-N 0 1 329.363 3.030 40 30 EGEBMN Cc1c(Cl)cccc1NN=C1C(=O)N(CCO)C(=O)C(C#N)=C1C ZINC000108423557 1293079468 /nfs/dbraw/zinc/07/94/68/1293079468.db2.gz ZVDYGDCVXCGTHH-FMQUCBEESA-N 0 1 346.774 3.104 40 30 EGEBMN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000074934758 216537901 /nfs/dbraw/zinc/53/79/01/216537901.db2.gz BXNUKRPMXWXLRZ-UHFFFAOYSA-N 0 1 330.409 3.491 40 30 EGEBMN C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccco1 ZINC000019959792 287192112 /nfs/dbraw/zinc/19/21/12/287192112.db2.gz VIKLVZCYIYKGLL-JVXZTZIISA-N 0 1 338.289 3.158 40 30 EGEBMN CN(CCO)c1ccc(C=[NH+][N-]c2ncc(Cl)cc2Cl)cc1 ZINC000008125474 453165844 /nfs/dbraw/zinc/16/58/44/453165844.db2.gz TUARVWYFWMLZOI-DJKKODMXSA-N 0 1 339.226 3.263 40 30 EGEBMN COc1ccccc1OCCOc1cccc(C=Nc2nnc[nH]2)c1 ZINC000006182655 524677197 /nfs/dbraw/zinc/67/71/97/524677197.db2.gz MRRYPLZAMUEROI-XDHOZWIPSA-N 0 1 338.367 3.022 40 30 EGEBMN CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1CCCN(C)C ZINC000000567641 452624569 /nfs/dbraw/zinc/62/45/69/452624569.db2.gz VUQVSSYGIISOAR-UHFFFAOYSA-N 0 1 336.435 3.437 40 30 EGEBMN CC1(C)C[C@@H](NCc2nnc(-c3ccc(C#N)cc3)o2)C(C)(C)O1 ZINC000097100443 454406123 /nfs/dbraw/zinc/40/61/23/454406123.db2.gz ZMHUFZDEAWBROG-CQSZACIVSA-N 0 1 326.400 3.044 40 30 EGEBMN COc1ccc(C(C)=NN=c2[nH]c3ccccc3[nH]2)cc1[N+](=O)[O-] ZINC000409371458 257872014 /nfs/dbraw/zinc/87/20/14/257872014.db2.gz FYOWALGCVWMMLX-VXLYETTFSA-N 0 1 325.328 3.316 40 30 EGEBMN COc1ccc([C@H]2CCc3cc4c(cc3/C2=N/O)OCO4)cc1OC ZINC000103041125 454534487 /nfs/dbraw/zinc/53/44/87/454534487.db2.gz JQEHLDMXRJMVNO-ZIPFOMIPSA-N 0 1 341.363 3.341 40 30 EGEBMN C#CCOc1cccc(CN2C[C@@H]3ON=C(c4ccc(C)cc4)[C@@H]3C2)c1 ZINC000072343271 216159830 /nfs/dbraw/zinc/15/98/30/216159830.db2.gz MYEGPJTXVIVWPW-RTWAWAEBSA-N 0 1 346.430 3.242 40 30 EGEBMN COc1ccc(C(C)=NN=c2[nH]c3ccccc3n2C)cc1[N+](=O)[O-] ZINC000408652374 257893457 /nfs/dbraw/zinc/89/34/57/257893457.db2.gz HXVBRGAPDVXQGI-ODLFYWEKSA-N 0 1 339.355 3.326 40 30 EGEBMN N#CC1(c2ccccc2)CCN(C[C@@H](O)c2ccc3c(c2)CCO3)CC1 ZINC000013999860 453498366 /nfs/dbraw/zinc/49/83/66/453498366.db2.gz VYTAQFZYTXPAFY-HXUWFJFHSA-N 0 1 348.446 3.212 40 30 EGEBMN CCc1nc(NC(=O)c2cc(CC)nc3onc(C(C)C)c32)n[nH]1 ZINC000330032223 258002352 /nfs/dbraw/zinc/00/23/52/258002352.db2.gz JOVVJAAZTGTZKX-UHFFFAOYSA-N 0 1 328.376 3.225 40 30 EGEBMN CCc1n[nH]c(NC(=O)c2cc(CC)nc3onc(C(C)C)c32)n1 ZINC000330032223 258002354 /nfs/dbraw/zinc/00/23/54/258002354.db2.gz JOVVJAAZTGTZKX-UHFFFAOYSA-N 0 1 328.376 3.225 40 30 EGEBMN COC(=O)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000001240548 452649165 /nfs/dbraw/zinc/64/91/65/452649165.db2.gz XRPNKWQGSGJMPO-WQRHYEAKSA-N 0 1 338.392 3.276 40 30 EGEBMN C=CCOc1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1 ZINC000014400098 453533786 /nfs/dbraw/zinc/53/37/86/453533786.db2.gz HWAABOGHQBKIAG-UHFFFAOYSA-N 0 1 348.380 3.269 40 30 EGEBMN C=C(C)CN(C)C(=O)NCc1ccc(CN2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000096496812 454370795 /nfs/dbraw/zinc/37/07/95/454370795.db2.gz KPOYTSUONUNJDZ-CALCHBBNSA-N 0 1 345.487 3.013 40 30 EGEBMN C=C(C)C[C@@H](C)C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1 ZINC000253431291 455847086 /nfs/dbraw/zinc/84/70/86/455847086.db2.gz OTGQLFMUXZVGHY-QGZVFWFLSA-N 0 1 325.456 3.263 40 30 EGEBMN CCOC1CC2(C1)CCN(CC(=O)N[C@@H]1CCOc3ccccc31)C2 ZINC000329194094 456851387 /nfs/dbraw/zinc/85/13/87/456851387.db2.gz SRPQLCMHSGGHIZ-RYZJOYRSSA-N 0 1 344.455 3.358 40 30 EGEBMN CC(=NN=c1cc(N2CCCCC2)[nH]cn1)c1cccc([N+](=O)[O-])c1 ZINC000005003230 518465815 /nfs/dbraw/zinc/46/58/15/518465815.db2.gz KRCDWANPSDCTEJ-DEDYPNTBSA-N 0 1 340.387 3.211 40 30 EGEBMN CC(=NNc1cc(N2CCCCC2)ncn1)c1cccc([N+](=O)[O-])c1 ZINC000005003230 518465822 /nfs/dbraw/zinc/46/58/22/518465822.db2.gz KRCDWANPSDCTEJ-DEDYPNTBSA-N 0 1 340.387 3.211 40 30 EGEBMN N#CC(=NNc1ccc(Br)cc1)C(=N)N1CCCCC1 ZINC000019818367 212071813 /nfs/dbraw/zinc/07/18/13/212071813.db2.gz ZNPZRQKQRKOUDH-RUHDWJSOSA-N 0 1 334.221 3.204 40 30 EGEBMN CC[C@H](C)n1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 ZINC000225871890 276564987 /nfs/dbraw/zinc/56/49/87/276564987.db2.gz DNLPPMSZWSSIAY-INIZCTEOSA-N 0 1 337.471 3.235 40 30 EGEBMN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H](C)O[C@@H](C)C4)[C@H]3C[C@@H]12 ZINC000019703265 453658554 /nfs/dbraw/zinc/65/85/54/453658554.db2.gz CNUKCRQWTYDAEH-RLJYVQKJSA-N 0 1 347.499 3.410 40 30 biogenic EGEBMN CCOC1CC2(C1)CCN(CC(=O)N[C@H]1CCOc3ccccc31)C2 ZINC000329194093 456851492 /nfs/dbraw/zinc/85/14/92/456851492.db2.gz SRPQLCMHSGGHIZ-CMVHYPBASA-N 0 1 344.455 3.358 40 30 EGEBMN COc1ccc(C(=O)[C@@H](C)Sc2nc3c([nH]2)C(C)=CC3=O)cc1 ZINC000006419724 523776871 /nfs/dbraw/zinc/77/68/71/523776871.db2.gz DRYLOMHRPLSLSF-SNVBAGLBSA-N 0 1 328.393 3.381 40 30 EGEBMN Cn1cc([C@H]2CCN(Cc3cc(C#N)ccc3Br)C2)cn1 ZINC000191792371 239301198 /nfs/dbraw/zinc/30/11/98/239301198.db2.gz PCTKMYTVPKVCJD-ZDUSSCGKSA-N 0 1 345.244 3.044 40 30 EGEBMN N#Cc1ccc(C(=O)NCCN2CCC(c3cccs3)CC2)cc1 ZINC000077103926 216839258 /nfs/dbraw/zinc/83/92/58/216839258.db2.gz NRHHGMUQSFJTGK-UHFFFAOYSA-N 0 1 339.464 3.229 40 30 EGEBMN C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccco1 ZINC000019959800 287191900 /nfs/dbraw/zinc/19/19/00/287191900.db2.gz VIKLVZCYIYKGLL-MADCSZMMSA-N 0 1 338.289 3.158 40 30 EGEBMN CC(=O)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1 ZINC000000074586 452497974 /nfs/dbraw/zinc/49/79/74/452497974.db2.gz OONLDSBMZOWCKC-HNNXBMFYSA-N 0 1 331.755 3.418 40 30 EGEBMN COc1ccc(OCCCC(=O)ONC(=N)c2ccccc2C)cc1 ZINC000008429713 453202402 /nfs/dbraw/zinc/20/24/02/453202402.db2.gz ZHMYVKWATSGPIG-UHFFFAOYSA-N 0 1 342.395 3.026 40 30 EGEBMN O=C(COc1ccc(Br)cc1/C=N/O)Nc1ccccc1 ZINC000013747827 453488506 /nfs/dbraw/zinc/48/85/06/453488506.db2.gz SGYLZDMNDIRVNU-RQZCQDPDSA-N 0 1 349.184 3.275 40 30 EGEBMN C#CCN1CCC(C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)CC1 ZINC000057175542 454109187 /nfs/dbraw/zinc/10/91/87/454109187.db2.gz FSZUUPYVSPSARB-GOSISDBHSA-N 0 1 330.859 3.349 40 30 EGEBMN CC[C@@H](C)n1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 ZINC000225871872 456107615 /nfs/dbraw/zinc/10/76/15/456107615.db2.gz DNLPPMSZWSSIAY-MRXNPFEDSA-N 0 1 337.471 3.235 40 30 EGEBMN N#CCCCOc1cccnc1NS(=O)(=O)/C=C/c1ccccc1 ZINC000069677560 454132504 /nfs/dbraw/zinc/13/25/04/454132504.db2.gz XFILSLFIWJDMSD-GXDHUFHOSA-N 0 1 343.408 3.177 40 30 EGEBMN CCOc1ncc(C(=O)C(C#N)c2nc(C)cc(C)n2)cc1Cl ZINC000079029115 454357387 /nfs/dbraw/zinc/35/73/87/454357387.db2.gz MSKSPQBXXZCLQX-GFCCVEGCSA-N 0 1 330.775 3.031 40 30 EGEBMN Cc1ccncc1NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC000096461120 454359336 /nfs/dbraw/zinc/35/93/36/454359336.db2.gz GLGZIFUGIFDDRO-UHFFFAOYSA-N 0 1 341.314 3.081 40 30 EGEBMN CCOc1cccc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)c1 ZINC000020637737 212159242 /nfs/dbraw/zinc/15/92/42/212159242.db2.gz LFILRDPQTIOVOW-YOEHRIQHSA-N 0 1 332.363 3.116 40 30 EGEBMN CN(C)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000005319319 452859312 /nfs/dbraw/zinc/85/93/12/452859312.db2.gz SXZCTRDUMRQOKN-MHWRWJLKSA-N 0 1 329.316 3.015 40 30 EGEBMN COc1ccc2c(c1)CCCN2C(=N)Nc1ccc([N+](=O)[O-])cc1 ZINC000005550258 452882399 /nfs/dbraw/zinc/88/23/99/452882399.db2.gz UQHXITKCPHFLCZ-UHFFFAOYSA-N 0 1 326.356 3.002 40 30 EGEBMN Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(N)=S)cc2)c1O ZINC000016269536 453598817 /nfs/dbraw/zinc/59/88/17/453598817.db2.gz HLWGMLNASDAVQM-CAOOACKPSA-N 0 1 330.369 3.015 40 30 EGEBMN Cc1cccc(-c2n[nH]c(SCC(=O)Nc3ccc(C#N)cc3)n2)c1 ZINC000019927555 212084974 /nfs/dbraw/zinc/08/49/74/212084974.db2.gz YRMQOIAXZUVAKP-UHFFFAOYSA-N 0 1 349.419 3.383 40 30 EGEBMN C=C(C)CN(CC)C(=O)CSc1nc2ccc(OCC)cc2[nH]1 ZINC000005667697 452893431 /nfs/dbraw/zinc/89/34/31/452893431.db2.gz DTFSSIINTGDSRF-UHFFFAOYSA-N 0 1 333.457 3.478 40 30 EGEBMN N#CC(C(=O)Nc1ccccn1)C(=O)c1cnc(-c2ccccc2)s1 ZINC000125243523 454806363 /nfs/dbraw/zinc/80/63/63/454806363.db2.gz AVVNVJYMGZFGGD-ZDUSSCGKSA-N 0 1 348.387 3.166 40 30 EGEBMN N#CC(C(=O)Nc1ccccn1)C(=O)c1cnc(-c2ccccc2)s1 ZINC000125243322 454806734 /nfs/dbraw/zinc/80/67/34/454806734.db2.gz AVVNVJYMGZFGGD-CYBMUJFWSA-N 0 1 348.387 3.166 40 30 EGEBMN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CC#N)cc1 ZINC000144683229 454849288 /nfs/dbraw/zinc/84/92/88/454849288.db2.gz YNIDSVRWHZSETJ-UHFFFAOYSA-N 0 1 336.800 3.215 40 30 EGEBMN C=C(C)CN1CCN(Cc2ccccc2OCc2ccccn2)CC1 ZINC000022912548 518605100 /nfs/dbraw/zinc/60/51/00/518605100.db2.gz CEKUHPLDKXBVPB-UHFFFAOYSA-N 0 1 337.467 3.354 40 30 EGEBMN Cc1ccc(S(=O)(=O)OC2CCN(Cc3ccccc3)CC2)cc1 ZINC000079436763 217224322 /nfs/dbraw/zinc/22/43/22/217224322.db2.gz PZKDDWLNFPJDCG-UHFFFAOYSA-N 0 1 345.464 3.365 40 30 EGEBMN COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(=O)[nH]2)cc1 ZINC000005634369 452889151 /nfs/dbraw/zinc/88/91/51/452889151.db2.gz SCNLBUCZGJYXFK-UHFFFAOYSA-N 0 1 346.342 3.318 40 30 EGEBMN CC(C)c1nc(NN=Cc2ccc([N+](=O)[O-])cc2)cc(N(C)C)n1 ZINC000005849700 452905307 /nfs/dbraw/zinc/90/53/07/452905307.db2.gz NTXIUZYARMUOGX-LICLKQGHSA-N 0 1 328.376 3.020 40 30 EGEBMN N#Cc1ccc(C(=O)Nc2nc3ccccc3n2C2CCCC2)nc1 ZINC000096419187 454335858 /nfs/dbraw/zinc/33/58/58/454335858.db2.gz OJAGWIBQMPFBII-UHFFFAOYSA-N 0 1 331.379 3.092 40 30 EGEBMN C=C(C)CN(C)C(=O)NCc1ccc(CN2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000096496817 454371229 /nfs/dbraw/zinc/37/12/29/454371229.db2.gz KPOYTSUONUNJDZ-IAGOWNOFSA-N 0 1 345.487 3.013 40 30 EGEBMN Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN2Cc2ccccc2)cc1 ZINC000079436754 217225112 /nfs/dbraw/zinc/22/51/12/217225112.db2.gz RVGMIUZKANUVAH-SFHVURJKSA-N 0 1 345.464 3.365 40 30 EGEBMN Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(C#N)cc1 ZINC000000819095 452637763 /nfs/dbraw/zinc/63/77/63/452637763.db2.gz XOPQXGFYNAZYOE-UHFFFAOYSA-N 0 1 333.351 3.479 40 30 EGEBMN CCOc1cccc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)c1 ZINC000020637729 453667178 /nfs/dbraw/zinc/66/71/78/453667178.db2.gz LFILRDPQTIOVOW-PBHICJAKSA-N 0 1 332.363 3.116 40 30 EGEBMN COc1cccc(C=C2SC(=N)C(c3nccs3)=C2O)c1O ZINC000033613340 453915840 /nfs/dbraw/zinc/91/58/40/453915840.db2.gz MFIKZNOATLLBEJ-KNRFFUPDSA-N 0 1 332.406 3.275 40 30 EGEBMN C#CCOc1cccc(CN2C[C@@H]3C(c4ccc(C)cc4)=NO[C@@H]3C2)c1 ZINC000072343270 216158853 /nfs/dbraw/zinc/15/88/53/216158853.db2.gz MYEGPJTXVIVWPW-LEWJYISDSA-N 0 1 346.430 3.242 40 30 EGEBMN CCOc1cccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)c1 ZINC000020637725 212158677 /nfs/dbraw/zinc/15/86/77/212158677.db2.gz LFILRDPQTIOVOW-RHSMWYFYSA-N 0 1 332.363 3.116 40 30 EGEBMN CC(C)(CNC(=O)c1cccc(C#N)c1)N1CCc2ccccc2C1 ZINC000025459728 453773976 /nfs/dbraw/zinc/77/39/76/453773976.db2.gz AEIRUEWMIMPHAM-UHFFFAOYSA-N 0 1 333.435 3.125 40 30 EGEBMN N#CCNC(=O)CN[C@H](c1ccccc1)c1cccc2ccccc21 ZINC000096455516 454357602 /nfs/dbraw/zinc/35/76/02/454357602.db2.gz DDBVKHQZNFEXJY-OAQYLSRUSA-N 0 1 329.403 3.159 40 30 EGEBMN CCCCCCCCOC(=O)[C@H]([NH3+])Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000033358469 520039158 /nfs/dbraw/zinc/03/91/58/520039158.db2.gz ZIEJDWACCIGWMP-CQSZACIVSA-N 0 1 338.404 3.074 40 30 biogenic EGEBMN CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc3n[nH]cc3c2)c1O ZINC000004638373 210235894 /nfs/dbraw/zinc/23/58/94/210235894.db2.gz ZNAKRVOKGDXMPY-CAOOACKPSA-N 0 1 326.312 3.326 40 30 EGEBMN C=C(C)C[C@H](C)C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1 ZINC000253431266 455848006 /nfs/dbraw/zinc/84/80/06/455848006.db2.gz OTGQLFMUXZVGHY-KRWDZBQOSA-N 0 1 325.456 3.263 40 30 EGEBMN N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1C1CCCC1 ZINC000225871940 456106708 /nfs/dbraw/zinc/10/67/08/456106708.db2.gz NVVOSANUAWAWOO-UHFFFAOYSA-N 0 1 349.482 3.379 40 30 EGEBMN Oc1cc(O)c(C=NN=c2[nH]c3ccccc3[nH]2)cc1Br ZINC000408719021 457588088 /nfs/dbraw/zinc/58/80/88/457588088.db2.gz FYHPNHVXWFLDQK-FRKPEAEDSA-N 0 1 347.172 3.183 40 30 EGEBMN Cc1cc(=O)[nH]c(SCc2cc3c(cc2Cl)OCO3)c1C#N ZINC000005640882 452892433 /nfs/dbraw/zinc/89/24/33/452892433.db2.gz MJTJRBCVDHGSCY-UHFFFAOYSA-N 0 1 334.784 3.229 40 30 EGEBMN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H](C)O[C@H](C)C4)[C@H]3C[C@@H]12 ZINC000019703263 453658941 /nfs/dbraw/zinc/65/89/41/453658941.db2.gz CNUKCRQWTYDAEH-KEUIEQCUSA-N 0 1 347.499 3.410 40 30 biogenic EGEBMN COc1cccc(C=Nc2nnc[nH]2)c1OCc1ccccc1F ZINC000016228286 525774820 /nfs/dbraw/zinc/77/48/20/525774820.db2.gz ISZPVEUFTFAARG-DJKKODMXSA-N 0 1 326.331 3.282 40 30 EGEBMN COCOc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 ZINC000148553774 1293884126 /nfs/dbraw/zinc/88/41/26/1293884126.db2.gz KCJFDDQHNVOPBL-RMKNXTFCSA-N 0 1 344.363 3.288 40 30 EGEBMN O=C1c2ccccc2C(=O)C1=C1C=CN(CCN2CCCCC2)C=C1 ZINC000002024833 280331160 /nfs/dbraw/zinc/33/11/60/280331160.db2.gz PJDWXYUHJJXSKQ-UHFFFAOYSA-N 0 1 334.419 3.191 40 30 EGEBMN Cc1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(O)cc2O)c1 ZINC000006055697 452917500 /nfs/dbraw/zinc/91/75/00/452917500.db2.gz SJHXZSGHGZHYNR-RQZCQDPDSA-N 0 1 326.381 3.210 40 30 EGEBMN COc1cc(/C=N/NCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1O ZINC000037142994 453934004 /nfs/dbraw/zinc/93/40/04/453934004.db2.gz NKWZXIQRKIDVPJ-GIJQJNRQSA-N 0 1 335.747 3.086 40 30 EGEBMN CCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1 ZINC000096019804 454263871 /nfs/dbraw/zinc/26/38/71/454263871.db2.gz FRQOZSAKKYCJRQ-SSZFMOIBSA-N 0 1 344.411 3.127 40 30 EGEBMN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000223003933 456053060 /nfs/dbraw/zinc/05/30/60/456053060.db2.gz DBZPYFIUORZASR-UHFFFAOYSA-N 0 1 336.800 3.411 40 30 EGEBMN