smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc([N+](=O)[O-])c1O ZINC000006959004 453011988 /nfs/dbraw/zinc/01/19/88/453011988.db2.gz GQELEAPIEBTLOK-CXUHLZMHSA-N 0 2 331.284 3.358 40 30 EGEBLN CN(C)C(=O)c1cccc(C(=O)[C@@H](C#N)c2nc3ccccc3o2)c1 ZINC000078411122 454249916 /nfs/dbraw/zinc/24/99/16/454249916.db2.gz HMUGVCBXRMMZNV-CQSZACIVSA-N 0 2 333.347 3.020 40 30 EGEBLN CN(C)C(=O)c1cccc(C(=O)C(C#N)c2nc3ccccc3o2)c1 ZINC000078411122 454249917 /nfs/dbraw/zinc/24/99/17/454249917.db2.gz HMUGVCBXRMMZNV-CQSZACIVSA-N 0 2 333.347 3.020 40 30 EGEBLN COc1cc(/C=N/c2cccc(-c3n[nH]c(=N)s3)c2)ccc1O ZINC000408718099 457587966 /nfs/dbraw/zinc/58/79/66/457587966.db2.gz JJCZVFLCKJGKEH-GIJQJNRQSA-N 0 2 326.381 3.082 40 30 EGEBLN O=C(C[C@H]1SC(=NN=C2CCCCC2)NC1=O)c1ccc(F)cc1 ZINC000016739646 527184820 /nfs/dbraw/zinc/18/48/20/527184820.db2.gz ORWYQUABVSWBLJ-OAHLLOKOSA-N 0 2 347.415 3.306 40 30 EGEBLN O=C(CC1SC(=NN=C2CCCCC2)NC1=O)c1ccc(F)cc1 ZINC000016739646 527184831 /nfs/dbraw/zinc/18/48/31/527184831.db2.gz ORWYQUABVSWBLJ-OAHLLOKOSA-N 0 2 347.415 3.306 40 30 EGEBLN Cc1cccc(OCCN2c3ccc(Cl)cc3/C(=N/O)C2=O)c1 ZINC000101102014 204001186 /nfs/dbraw/zinc/00/11/86/204001186.db2.gz IXLZQOXTCZFTBT-MNDPQUGUSA-N 0 2 330.771 3.252 40 30 EGEBLN CC(=O)ON=C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1 ZINC000006526617 452950542 /nfs/dbraw/zinc/95/05/42/452950542.db2.gz HDLWEVJXGHQOTF-DYTRJAOYSA-N 0 2 335.363 3.202 40 30 EGEBLN CC(=O)ON=C(c1ccccc1)C1C(C)=NN(c2ccccc2)C1=O ZINC000006526617 452950549 /nfs/dbraw/zinc/95/05/49/452950549.db2.gz HDLWEVJXGHQOTF-DYTRJAOYSA-N 0 2 335.363 3.202 40 30 EGEBLN C[C@@H](CCc1ccccc1F)C(=O)NS(=O)(=O)c1cccnc1 ZINC000076761282 454034857 /nfs/dbraw/zinc/03/48/57/454034857.db2.gz BABAGIJEVMEMPU-LBPRGKRZSA-N 0 2 336.388 3.135 40 30 EGEBLN CSc1[nH]c(=O)c(C(=O)N[C@H]2c3ccccc3C[C@H]2C)cc1C#N ZINC000077009812 454060386 /nfs/dbraw/zinc/06/03/86/454060386.db2.gz KBAKZJWNAYVRJV-MEBBXXQBSA-N 0 2 339.420 3.044 40 30 EGEBLN CCc1ccccc1NC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408536524 457580877 /nfs/dbraw/zinc/58/08/77/457580877.db2.gz RSUWBGFDMDXOHL-INIZCTEOSA-N 0 2 349.390 3.159 40 30 EGEBLN N#Cc1cc(NS(=O)(=O)c2ccc(F)cc2F)ccc1Cl ZINC000010514771 206713613 /nfs/dbraw/zinc/71/36/13/206713613.db2.gz AWSHGKLFJVEHSI-UHFFFAOYSA-N 0 2 328.727 3.291 40 30 EGEBLN Cc1[nH]n(Cc2ccccc2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000095351584 218285620 /nfs/dbraw/zinc/28/56/20/218285620.db2.gz ZIGSJELRQGYINN-UXHICEINSA-N 0 2 342.402 3.468 40 30 EGEBLN CC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(OC(F)F)cc1 ZINC000012625370 453385872 /nfs/dbraw/zinc/38/58/72/453385872.db2.gz OSFRPHDOZVWFRN-QNGOZBTKSA-N 0 2 344.321 3.479 40 30 EGEBLN COC(=O)c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000136422860 454742410 /nfs/dbraw/zinc/74/24/10/454742410.db2.gz COCITTBPDQACOD-AHLSMLBPSA-N 0 2 344.417 3.348 40 30 EGEBLN CCn1c2ccccc2[nH]c1=NN=Cc1cc([N+](=O)[O-])ccc1O ZINC000408692700 457585551 /nfs/dbraw/zinc/58/55/51/457585551.db2.gz SJLOGUDXJBVPFG-LICLKQGHSA-N 0 2 325.328 3.116 40 30 EGEBLN O=[N+]([O-])c1ccc(O)c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000409038364 257881862 /nfs/dbraw/zinc/88/18/62/257881862.db2.gz ONMNXGYESJGPTC-JJPRUIFNSA-N 0 2 349.162 3.014 40 30 EGEBLN CCc1nnc(C2=C(O)C(=Cc3cccc(O)c3)SC2=N)s1 ZINC000107775353 454772271 /nfs/dbraw/zinc/77/22/71/454772271.db2.gz HRXPNAAWMXNQCZ-RKMYABCYSA-N 0 2 331.422 3.224 40 30 EGEBLN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1noc2c1CCCCC2 ZINC000158768251 455327572 /nfs/dbraw/zinc/32/75/72/455327572.db2.gz CMWVBHMLTOFQJM-ZDUSSCGKSA-N 0 2 334.379 3.320 40 30 EGEBLN CSc1[nH]c(=O)c(C(=O)N[C@H]2c3ccccc3C[C@@H]2C)cc1C#N ZINC000077009816 202390785 /nfs/dbraw/zinc/39/07/85/202390785.db2.gz KBAKZJWNAYVRJV-ZUZCIYMTSA-N 0 2 339.420 3.044 40 30 EGEBLN CCc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408534490 457581114 /nfs/dbraw/zinc/58/11/14/457581114.db2.gz MEDTUAZJZMHKAK-INIZCTEOSA-N 0 2 349.390 3.159 40 30 EGEBLN C[C@@H]1CCc2c(C(=O)N=c3[nH][nH]c(C4CC4)c3C#N)csc2C1 ZINC000516504507 458818725 /nfs/dbraw/zinc/81/87/25/458818725.db2.gz CYSYFKCQBZYIRQ-SECBINFHSA-N 0 2 326.425 3.019 40 30 EGEBLN CC(C)(C)c1nnc(NN=Cc2c(Cl)cccc2Cl)[nH]c1=O ZINC000016776929 201978931 /nfs/dbraw/zinc/97/89/31/201978931.db2.gz MVSLTZMCQNYLBP-REZTVBANSA-N 0 2 340.214 3.215 40 30 EGEBLN O=C1c2ccccc2C(=O)N1/N=C\c1cc(Cl)cc(Cl)c1O ZINC000071782884 203112978 /nfs/dbraw/zinc/11/29/78/203112978.db2.gz OXEQBGOMYAVJJM-WSVATBPTSA-N 0 2 335.146 3.329 40 30 EGEBLN Cc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC(=O)[C@@H]2C#N)cc1 ZINC000014163205 453511724 /nfs/dbraw/zinc/51/17/24/453511724.db2.gz BOVRLWMVSYKCBX-HZPDHXFCSA-N 0 2 344.374 3.110 40 30 EGEBLN CC(=O)Oc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000136772895 454755344 /nfs/dbraw/zinc/75/53/44/454755344.db2.gz RNZLTNOPARROQG-CBZGGUPYSA-N 0 2 344.417 3.486 40 30 EGEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000225755659 205096162 /nfs/dbraw/zinc/09/61/62/205096162.db2.gz YUBMVUAPOWXISR-UHFFFAOYSA-N 0 2 347.874 3.270 40 30 EGEBLN CC/N=C1/SC(CC(=O)Nc2cccc(Cl)c2)C(=O)N1CC ZINC000005644874 452892034 /nfs/dbraw/zinc/89/20/34/452892034.db2.gz WUDWLYOHHZXYBW-OPGVCCBYSA-N 0 2 339.848 3.008 40 30 EGEBLN CC/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1CC ZINC000005644874 452892039 /nfs/dbraw/zinc/89/20/39/452892039.db2.gz WUDWLYOHHZXYBW-OPGVCCBYSA-N 0 2 339.848 3.008 40 30 EGEBLN Cc1nn(CC(C)C)c(C)c1S(=O)(=O)NC(=O)C[C@H]1C=CCC1 ZINC000096502371 454372600 /nfs/dbraw/zinc/37/26/00/454372600.db2.gz MOOCKWKONRGHIQ-AWEZNQCLSA-N 0 2 339.461 3.157 40 30 EGEBLN C=CCOc1cccc(NS(=O)(=O)c2cc(F)ccc2OC)c1 ZINC000223693338 456059527 /nfs/dbraw/zinc/05/95/27/456059527.db2.gz HAQITWOZIDMMEH-UHFFFAOYSA-N 0 2 337.372 3.200 40 30 EGEBLN Cc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)NC2=O)cc1 ZINC000012447817 211385942 /nfs/dbraw/zinc/38/59/42/211385942.db2.gz HBUIQCCWSMTCGW-OAHLLOKOSA-N 0 2 339.420 3.243 40 30 EGEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)NC2=O)cc1 ZINC000012447817 211385949 /nfs/dbraw/zinc/38/59/49/211385949.db2.gz HBUIQCCWSMTCGW-OAHLLOKOSA-N 0 2 339.420 3.243 40 30 EGEBLN Cc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)NC2=O)cc1 ZINC000006245190 452927117 /nfs/dbraw/zinc/92/71/17/452927117.db2.gz HBUIQCCWSMTCGW-HNNXBMFYSA-N 0 2 339.420 3.243 40 30 EGEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)NC2=O)cc1 ZINC000006245190 452927130 /nfs/dbraw/zinc/92/71/30/452927130.db2.gz HBUIQCCWSMTCGW-HNNXBMFYSA-N 0 2 339.420 3.243 40 30 EGEBLN COc1cccc(C/C(=N\O)c2cccc(OC)c2OC)c1OC ZINC000016970776 453625436 /nfs/dbraw/zinc/62/54/36/453625436.db2.gz LQMGKQKPAAAPEY-XMHGGMMESA-N 0 2 331.368 3.142 40 30 EGEBLN C=CCn1c(=O)c2ccc(C(=O)NCCCCC)cc2[nH]c1=S ZINC000017322379 453633628 /nfs/dbraw/zinc/63/36/28/453633628.db2.gz JQJVFFQHYPPBDQ-UHFFFAOYSA-N 0 2 331.441 3.165 40 30 EGEBLN N#C[C@@H](NC(=O)c1cc(F)c(F)c(O)c1F)c1ccc(F)cc1F ZINC000097374753 454434162 /nfs/dbraw/zinc/43/41/62/454434162.db2.gz OXSJCJDGEJJEQM-LLVKDONJSA-N 0 2 342.223 3.082 40 30 EGEBLN COC(=O)c1cc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)ccc1Cl ZINC000408965318 457590181 /nfs/dbraw/zinc/59/01/81/457590181.db2.gz VQLQDUFAFJWLCR-CAOOACKPSA-N 0 2 334.715 3.491 40 30 EGEBLN O=[N+]([O-])c1cccc(C=NNc2ccc(C(F)(F)F)cn2)c1O ZINC000409093897 257880062 /nfs/dbraw/zinc/88/00/62/257880062.db2.gz BKNLIDGBDRNWDM-NGYBGAFCSA-N 0 2 326.234 3.160 40 30 EGEBLN Cc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000014163217 453512593 /nfs/dbraw/zinc/51/25/93/453512593.db2.gz BOVRLWMVSYKCBX-HOTGVXAUSA-N 0 2 344.374 3.110 40 30 EGEBLN COc1ccc(C(O)=C(C)C=O)c(OCc2ccccc2)c1OC ZINC000031720501 453852443 /nfs/dbraw/zinc/85/24/43/453852443.db2.gz GTXLPEQSPUVEGQ-ZDUSSCGKSA-N 0 2 328.364 3.301 40 30 EGEBLN CSc1[nH]c(=O)c(C(=O)N[C@@H]2c3ccccc3C[C@H]2C)cc1C#N ZINC000077009818 454059927 /nfs/dbraw/zinc/05/99/27/454059927.db2.gz KBAKZJWNAYVRJV-BMIGLBTASA-N 0 2 339.420 3.044 40 30 EGEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1C ZINC000408528751 457581136 /nfs/dbraw/zinc/58/11/36/457581136.db2.gz BVPGYKWGBAPXFP-INIZCTEOSA-N 0 2 349.390 3.213 40 30 EGEBLN C=CCSc1nnc(NS(=O)(=O)Cc2ccc(C)cc2)s1 ZINC000225518614 456088791 /nfs/dbraw/zinc/08/87/91/456088791.db2.gz RFLMAQCRFBCAIA-UHFFFAOYSA-N 0 2 341.483 3.067 40 30 EGEBLN N=C1SC(=Cc2ccc3c(c2)OCO3)C(O)=C1c1nccs1 ZINC000107748536 454772435 /nfs/dbraw/zinc/77/24/35/454772435.db2.gz AGKNFJBRKKSKCB-KCIPCDFZSA-N 0 2 330.390 3.290 40 30 EGEBLN O=C(C[C@@H]1SC(=NN=C2CCCCC2)NC1=O)c1ccc(F)cc1 ZINC000016739645 527143236 /nfs/dbraw/zinc/14/32/36/527143236.db2.gz ORWYQUABVSWBLJ-HNNXBMFYSA-N 0 2 347.415 3.306 40 30 EGEBLN O=C(CC1SC(=NN=C2CCCCC2)NC1=O)c1ccc(F)cc1 ZINC000016739645 527143244 /nfs/dbraw/zinc/14/32/44/527143244.db2.gz ORWYQUABVSWBLJ-HNNXBMFYSA-N 0 2 347.415 3.306 40 30 EGEBLN C[C@H](CCc1cccc(F)c1)C(=O)NS(=O)(=O)c1cccnc1 ZINC000076761130 454034783 /nfs/dbraw/zinc/03/47/83/454034783.db2.gz JAATWNAZVCZNDK-GFCCVEGCSA-N 0 2 336.388 3.135 40 30 EGEBLN CCN(C)C(=O)c1cccc(C(=O)[C@@H](C#N)c2nc3ccccc3o2)c1 ZINC000078445785 454254272 /nfs/dbraw/zinc/25/42/72/454254272.db2.gz MQVNNADESSGCAG-OAHLLOKOSA-N 0 2 347.374 3.410 40 30 EGEBLN CCN(C)C(=O)c1cccc(C(=O)C(C#N)c2nc3ccccc3o2)c1 ZINC000078445785 454254276 /nfs/dbraw/zinc/25/42/76/454254276.db2.gz MQVNNADESSGCAG-OAHLLOKOSA-N 0 2 347.374 3.410 40 30 EGEBLN N#Cc1ccccc1Nc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1 ZINC000004225142 210147072 /nfs/dbraw/zinc/14/70/72/210147072.db2.gz PRQVJNSXSUAHER-UHFFFAOYSA-N 0 2 337.770 3.437 40 30 EGEBLN Cc1cc(CCCC(=O)NS(=O)(=O)c2cccnc2)c(C)s1 ZINC000084692300 454006206 /nfs/dbraw/zinc/00/62/06/454006206.db2.gz RXLPTXQORVYOMS-UHFFFAOYSA-N 0 2 338.454 3.428 40 30 EGEBLN N#C[C@@H](C(=O)c1nnn(-c2ccccc2)c1C1CC1)c1ccccn1 ZINC000096402619 454322150 /nfs/dbraw/zinc/32/21/50/454322150.db2.gz JRTXXUCDZVEREU-OAHLLOKOSA-N 0 2 329.363 3.030 40 30 EGEBLN C=CCSc1nnc(NS(=O)(=O)c2cc(C)ccc2C)s1 ZINC000225863499 456105812 /nfs/dbraw/zinc/10/58/12/456105812.db2.gz COKBIJKKZVJJSA-UHFFFAOYSA-N 0 2 341.483 3.234 40 30 EGEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(C)c(C)c3)C2=O)c1 ZINC000408537493 457580853 /nfs/dbraw/zinc/58/08/53/457580853.db2.gz VRXXROFESXCQMZ-QGZVFWFLSA-N 0 2 349.390 3.213 40 30 EGEBLN Cc1cc(C)nc([C@H](C#N)C(=O)[C@@H]2C[C@H]2c2c(F)cccc2F)n1 ZINC000245343983 455282629 /nfs/dbraw/zinc/28/26/29/455282629.db2.gz WTJDQNMJDFJAAR-JHJVBQTASA-N 0 2 327.334 3.352 40 30 EGEBLN C=CCSc1nnc(NS(=O)(=O)Cc2cccc(C)c2)s1 ZINC000223679226 456060228 /nfs/dbraw/zinc/06/02/28/456060228.db2.gz JFSWPYHWQHARBM-UHFFFAOYSA-N 0 2 341.483 3.067 40 30 EGEBLN N=c1[nH]nc(-c2cccc(/N=C/c3cccc([N+](=O)[O-])c3)c2)s1 ZINC000408718327 457587704 /nfs/dbraw/zinc/58/77/04/457587704.db2.gz SBGXHIBHAFCPLK-RQZCQDPDSA-N 0 2 325.353 3.276 40 30 EGEBLN Cc1[nH]n(Cc2ccccc2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000095351585 218285545 /nfs/dbraw/zinc/28/55/45/218285545.db2.gz ZIGSJELRQGYINN-WOJBJXKFSA-N 0 2 342.402 3.468 40 30 EGEBLN N#CCOc1ccccc1C=C1SC(=N)C(c2nccs2)=C1O ZINC000138302216 454791033 /nfs/dbraw/zinc/79/10/33/454791033.db2.gz YOWKGIWBXTZXNL-CHWKGXALSA-N 0 2 341.417 3.463 40 30 EGEBLN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc([N+](=O)[O-])c1O ZINC000409393187 457598274 /nfs/dbraw/zinc/59/82/74/457598274.db2.gz VHOVHTCRIZGFAH-UHFFFAOYSA-N 0 2 339.303 3.162 40 30 EGEBLN Cc1cc(O)c(C(=O)/C=C/c2ccc(Br)cc2)c(=O)o1 ZINC000101512011 219129652 /nfs/dbraw/zinc/12/96/52/219129652.db2.gz HEVVWTXGHMEBER-QPJJXVBHSA-N 0 2 335.153 3.312 40 30 EGEBLN C=CCn1c(=O)c2ccc(C(=O)N3CCCCCC3)cc2[nH]c1=S ZINC000017321082 453632956 /nfs/dbraw/zinc/63/29/56/453632956.db2.gz GKQPWHJKSOUONY-UHFFFAOYSA-N 0 2 343.452 3.261 40 30 EGEBLN COc1cc(C=NN=c2[nH]c3ccccc3s2)c(O)c([N+](=O)[O-])c1 ZINC000037061990 453933146 /nfs/dbraw/zinc/93/31/46/453933146.db2.gz MEEGITGBDPKGCC-LZYBPNLTSA-N 0 2 344.352 3.365 40 30 EGEBLN N#C[C@@H](C(=O)c1cccc(-n2cccn2)n1)c1nc2ccccc2s1 ZINC000390833794 457446521 /nfs/dbraw/zinc/44/65/21/457446521.db2.gz NEJFAOPUEXTXQU-LBPRGKRZSA-N 0 2 345.387 3.367 40 30 EGEBLN N#CC(C(=O)c1cccc(-n2cccn2)n1)c1nc2ccccc2s1 ZINC000390833794 457446524 /nfs/dbraw/zinc/44/65/24/457446524.db2.gz NEJFAOPUEXTXQU-LBPRGKRZSA-N 0 2 345.387 3.367 40 30 EGEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C)cc3C)C2=O)cc1 ZINC000408536865 457581162 /nfs/dbraw/zinc/58/11/62/457581162.db2.gz SWCQJKLYXFLNCQ-INIZCTEOSA-N 0 2 349.390 3.213 40 30 EGEBLN CC/N=C1\SC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1CC ZINC000100918827 219110915 /nfs/dbraw/zinc/11/09/15/219110915.db2.gz LDWJLKZUBFBIGU-JTFSYWPOSA-N 0 2 339.848 3.008 40 30 EGEBLN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1CC ZINC000100918827 219110917 /nfs/dbraw/zinc/11/09/17/219110917.db2.gz LDWJLKZUBFBIGU-JTFSYWPOSA-N 0 2 339.848 3.008 40 30 EGEBLN COc1ccc(CN2c3ccc(Cl)cc3/C(=N/O)C2=O)cc1OC ZINC000101101993 219116069 /nfs/dbraw/zinc/11/60/69/219116069.db2.gz AEMZDRWFFKZDOU-MNDPQUGUSA-N 0 2 346.770 3.082 40 30 EGEBLN Cc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000014163213 453511969 /nfs/dbraw/zinc/51/19/69/453511969.db2.gz BOVRLWMVSYKCBX-JKSUJKDBSA-N 0 2 344.374 3.110 40 30 EGEBLN O=C1N/C(=N\c2ccccc2)S/C1=C\c1cc([N+](=O)[O-])ccc1O ZINC000018170084 453645922 /nfs/dbraw/zinc/64/59/22/453645922.db2.gz XGGWRKHENGOXKF-ZROIWOOFSA-N 0 2 341.348 3.192 40 30 EGEBLN C[C@H](CCc1ccccc1F)C(=O)NS(=O)(=O)c1cccnc1 ZINC000076761285 454034309 /nfs/dbraw/zinc/03/43/09/454034309.db2.gz BABAGIJEVMEMPU-GFCCVEGCSA-N 0 2 336.388 3.135 40 30 EGEBLN N#CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000137645468 454783817 /nfs/dbraw/zinc/78/38/17/454783817.db2.gz JOAWWOPHDQWNGU-CHWKGXALSA-N 0 2 341.417 3.463 40 30 EGEBLN CCOc1cc(C=NN=c2[nH]c3ccccc3[nH]2)cc([N+](=O)[O-])c1O ZINC000409043435 457592123 /nfs/dbraw/zinc/59/21/23/457592123.db2.gz FGOKZSKJHKTGCM-RQZCQDPDSA-N 0 2 341.327 3.021 40 30 EGEBLN CC(C)/N=C1\S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1C(C)C ZINC000409214604 457596240 /nfs/dbraw/zinc/59/62/40/457596240.db2.gz WJIUEVMKWZZIMU-MFQPIFHCSA-N 0 2 349.412 3.390 40 30 EGEBLN CCC(CC)n1ccc(C(=O)[C@@H](C#N)c2nnc3n2CCCCC3)n1 ZINC000676247378 549059754 /nfs/dbraw/zinc/05/97/54/549059754.db2.gz 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Cc1ccc(-c2csc(NN=C3C(=O)Nc4ccccc43)n2)cc1 ZINC000006300936 452933351 /nfs/dbraw/zinc/93/33/51/452933351.db2.gz IFQSGBUFPMRAER-UHFFFAOYSA-N 0 2 334.404 3.309 40 30 EGEBLN O=C(O)ON1C(=O)C[C@@H](CC2c3ccccc3-c3ccccc32)C1=O ZINC000100436662 304092340 /nfs/dbraw/zinc/09/23/40/304092340.db2.gz XRKZNPPUHJQFFE-LLVKDONJSA-N 0 2 337.331 3.174 40 30 EGEBLN Cc1ccc(S(=O)(=O)N=C(O)NCc2ccc(Cl)cc2)cc1 ZINC000002640238 452710245 /nfs/dbraw/zinc/71/02/45/452710245.db2.gz NSLLGKWFCGNVBD-UHFFFAOYSA-N 0 2 338.816 3.041 40 30 EGEBLN CCc1nnc(C2=C(O)C(=Cc3ccccc3O)SC2=N)s1 ZINC000033634926 453916227 /nfs/dbraw/zinc/91/62/27/453916227.db2.gz YGZWDHLKBABPTM-RKMYABCYSA-N 0 2 331.422 3.224 40 30 EGEBLN CCn1c2ccccc2nc1NN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000408692193 457585639 /nfs/dbraw/zinc/58/56/39/457585639.db2.gz GTTNVWXRXMXMAP-LICLKQGHSA-N 0 2 325.328 3.116 40 30 EGEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1O ZINC000408742674 457587675 /nfs/dbraw/zinc/58/76/75/457587675.db2.gz XRMFDULNNWIEKX-XKYMITNMSA-N 0 2 338.323 3.042 40 30 EGEBLN C=CCN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O ZINC000409064684 457592699 /nfs/dbraw/zinc/59/26/99/457592699.db2.gz FGFMOODLDVUJOV-BJMVGYQFSA-N 0 2 340.744 3.176 40 30 EGEBLN N=C1SC(=Cc2ccc3c(c2)OCO3)C(O)=C1c1nccs1 ZINC000135811726 454703799 /nfs/dbraw/zinc/70/37/99/454703799.db2.gz AGKNFJBRKKSKCB-WGXGNSBCSA-N 0 2 330.390 3.290 40 30 EGEBLN COC(=O)c1ccc(Cl)c(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000408904448 257886386 /nfs/dbraw/zinc/88/63/86/257886386.db2.gz JPAHCDUFDRCAPM-CAOOACKPSA-N 0 2 334.715 3.491 40 30 EGEBLN N#C[C@H](C(=O)c1cccc(-n2cccn2)n1)c1nc2ccccc2s1 ZINC000390833793 457446101 /nfs/dbraw/zinc/44/61/01/457446101.db2.gz NEJFAOPUEXTXQU-GFCCVEGCSA-N 0 2 345.387 3.367 40 30 EGEBLN N#CC(C(=O)c1cccc(-n2cccn2)n1)c1nc2ccccc2s1 ZINC000390833793 457446106 /nfs/dbraw/zinc/44/61/06/457446106.db2.gz NEJFAOPUEXTXQU-GFCCVEGCSA-N 0 2 345.387 3.367 40 30 EGEBLN CC/N=C1/SC(CC(=O)Nc2cccc(Cl)c2)C(=O)N1CC ZINC000005644868 452891837 /nfs/dbraw/zinc/89/18/37/452891837.db2.gz WUDWLYOHHZXYBW-FUYOWACXSA-N 0 2 339.848 3.008 40 30 EGEBLN CC/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1CC ZINC000005644868 452891847 /nfs/dbraw/zinc/89/18/47/452891847.db2.gz WUDWLYOHHZXYBW-FUYOWACXSA-N 0 2 339.848 3.008 40 30 EGEBLN