smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\Cc3ccccc3OC)NC2=O)cc1 ZINC000013138698 523959955 /nfs/dbraw/zinc/95/99/55/523959955.db2.gz XGOIATBADRKSQW-IBGZPJMESA-N 0 2 427.526 2.540 50 30 IFEALN COc1cccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)c1OC ZINC000016115278 556583593 /nfs/dbraw/zinc/58/35/93/556583593.db2.gz SOBDHXVDMJSNFI-ORWNMUSCSA-N 0 2 426.498 2.963 50 30 IFEALN COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)c1OC ZINC000016115278 556583597 /nfs/dbraw/zinc/58/35/97/556583597.db2.gz SOBDHXVDMJSNFI-ORWNMUSCSA-N 0 2 426.498 2.963 50 30 IFEALN COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)c(OC)c1 ZINC000016115610 556583860 /nfs/dbraw/zinc/58/38/60/556583860.db2.gz GCIPONQRFAXRSN-FNLSEGDXSA-N 0 2 426.498 2.963 50 30 IFEALN COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)c(OC)c1 ZINC000016115610 556583863 /nfs/dbraw/zinc/58/38/63/556583863.db2.gz GCIPONQRFAXRSN-FNLSEGDXSA-N 0 2 426.498 2.963 50 30 IFEALN COc1ccc(CCNC(=O)C[C@@H]2S/C(=N\CCc3ccccc3)NC2=O)cc1OC ZINC000009509770 562972640 /nfs/dbraw/zinc/97/26/40/562972640.db2.gz KPCKNAMUXGDGQT-FQEVSTJZSA-N 0 2 441.553 2.583 50 30 IFEALN COCc1nnc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)s1 ZINC000012016263 569303587 /nfs/dbraw/zinc/30/35/87/569303587.db2.gz OHCMWWOASJVZMS-UHFFFAOYSA-N 0 2 428.499 2.758 50 30 IFEALN Cc1c(/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)c(=O)n(-c2ccccc2)n1C ZINC000013616062 525522320 /nfs/dbraw/zinc/52/23/20/525522320.db2.gz MOBHQAIGAMRIMK-QGZVFWFLSA-N 0 2 435.509 2.732 50 30 IFEALN Cc1c(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c(=O)n(-c2ccccc2)n1C ZINC000013616062 525522329 /nfs/dbraw/zinc/52/23/29/525522329.db2.gz MOBHQAIGAMRIMK-QGZVFWFLSA-N 0 2 435.509 2.732 50 30 IFEALN Oc1c(Br)cc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1Br ZINC000013657884 526322633 /nfs/dbraw/zinc/32/26/33/526322633.db2.gz KLNDKKSFSQESDF-PXWMTNQWSA-N 0 2 437.157 2.894 50 30 IFEALN O=C(CSc1nc(N=NCc2cc([N+](=O)[O-])ccc2O)n[nH]1)c1ccc2c(c1)OCO2 ZINC000020493876 527055170 /nfs/dbraw/zinc/05/51/70/527055170.db2.gz LWVYITPYRWXEQE-FBCYGCLPSA-N 0 2 442.413 2.568 50 30 IFEALN O=C(CC1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002646650 527186558 /nfs/dbraw/zinc/18/65/58/527186558.db2.gz PAUNPCOZQMFYCZ-MRXNPFEDSA-N 0 2 428.426 2.614 50 30 IFEALN O=C(C[C@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002646650 527186571 /nfs/dbraw/zinc/18/65/71/527186571.db2.gz PAUNPCOZQMFYCZ-MRXNPFEDSA-N 0 2 428.426 2.614 50 30 IFEALN Cc1ccccc1S(=O)(=O)Nc1ccc(N2CC[NH+](CCC#N)CC2)cc1C(=O)[O-] ZINC000033007041 556655804 /nfs/dbraw/zinc/65/58/04/556655804.db2.gz CZZGBBHLMCBJLQ-UHFFFAOYSA-N 0 2 428.514 2.530 50 30 IFEALN CNC(=O)C[C@@H]1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=O ZINC000020220206 557000443 /nfs/dbraw/zinc/00/04/43/557000443.db2.gz GLHCGAZKMJZRBG-COPMAWBXSA-N 0 2 443.525 2.980 50 30 IFEALN CNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=O ZINC000020220206 557000448 /nfs/dbraw/zinc/00/04/48/557000448.db2.gz GLHCGAZKMJZRBG-COPMAWBXSA-N 0 2 443.525 2.980 50 30 IFEALN COc1ccc(/N=C2\S[C@H](CC(N)=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000020247984 557003342 /nfs/dbraw/zinc/00/33/42/557003342.db2.gz TZYSWEDZJIKKCL-MAVBTGMRSA-N 0 2 443.525 2.762 50 30 IFEALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)n1 ZINC000008636588 562960050 /nfs/dbraw/zinc/96/00/50/562960050.db2.gz IAQYZYGKIMQFIA-UHFFFAOYSA-N 0 2 443.510 2.567 50 30 IFEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1O ZINC000014011189 568824468 /nfs/dbraw/zinc/82/44/68/568824468.db2.gz DBIRETKICZWEQF-SXGWCWSVSA-N 0 2 436.420 2.915 50 30 IFEALN CCOC(=O)c1cnn(CCC#N)c1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000170617436 569147256 /nfs/dbraw/zinc/14/72/56/569147256.db2.gz KRCQVLJHOKKTDJ-UHFFFAOYSA-N 0 2 432.380 2.673 50 30 IFEALN O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1O ZINC000252623394 569202140 /nfs/dbraw/zinc/20/21/40/569202140.db2.gz OQFCDVGTIZAEDY-UHFFFAOYSA-N 0 2 426.481 2.912 50 30 IFEALN CCCCNC(O)=NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc32)cc1 ZINC000016309594 520554279 /nfs/dbraw/zinc/55/42/79/520554279.db2.gz XZIGEBIQNZUPIY-UHFFFAOYSA-N 0 2 434.434 2.867 50 30 IFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)ccc2OC)C(C#N)C(=O)N3)cc1 ZINC000019973918 556956725 /nfs/dbraw/zinc/95/67/25/556956725.db2.gz PNJADVVKBMSADT-AEFFLSMTSA-N 0 2 447.451 2.763 50 30 IFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)ccc2OC)[C@@H](C#N)C(=O)N3)cc1 ZINC000019973918 556956727 /nfs/dbraw/zinc/95/67/27/556956727.db2.gz PNJADVVKBMSADT-AEFFLSMTSA-N 0 2 447.451 2.763 50 30 IFEALN CC(=O)Nc1cccc(NC(=O)CSc2nnc(N[NH+]=Cc3ccc(O)cc3)[n-]2)c1 ZINC000020310203 557007422 /nfs/dbraw/zinc/00/74/22/557007422.db2.gz XYKCKIPMLVCEGU-KEBDBYFISA-N 0 2 425.474 2.646 50 30 IFEALN COc1ccc(/C=N/n2c([O-])nc3c4cc(C)ccc4[nH]c3c2=O)cc1C[NH+]1CCOCC1 ZINC000020358236 557011735 /nfs/dbraw/zinc/01/17/35/557011735.db2.gz SDGOPSQAYWFNJR-DHRITJCHSA-N 0 2 447.495 2.615 50 30 IFEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(N(C)C)cc1 ZINC000102886226 568621868 /nfs/dbraw/zinc/62/18/68/568621868.db2.gz XJMRRHAASRMPRE-JBCNATCCSA-N 0 2 438.480 2.592 50 30 IFEALN COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3cccc(C)c3C)S2)ccc1O ZINC000015768164 521986425 /nfs/dbraw/zinc/98/64/25/521986425.db2.gz NLEWYIJOMODNJP-NMONLQQWSA-N 0 2 426.498 2.968 50 30 IFEALN COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3C)S2)ccc1O ZINC000015768164 521986442 /nfs/dbraw/zinc/98/64/42/521986442.db2.gz NLEWYIJOMODNJP-NMONLQQWSA-N 0 2 426.498 2.968 50 30 IFEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)n1 ZINC000022749967 526400304 /nfs/dbraw/zinc/40/03/04/526400304.db2.gz IJZNLCJAWRYYJP-NSHDSACASA-N 0 2 432.556 2.616 50 30 IFEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)n1 ZINC000022749967 526400313 /nfs/dbraw/zinc/40/03/13/526400313.db2.gz IJZNLCJAWRYYJP-NSHDSACASA-N 0 2 432.556 2.616 50 30 IFEALN O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1O ZINC000036649465 527385012 /nfs/dbraw/zinc/38/50/12/527385012.db2.gz OQFCDVGTIZAEDY-KGENOOAVSA-N 0 2 426.481 2.912 50 30 IFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2cc(OC)ccc2OC)C(C#N)C(=O)N3)cc1 ZINC000019973916 556956737 /nfs/dbraw/zinc/95/67/37/556956737.db2.gz PNJADVVKBMSADT-SJLPKXTDSA-N 0 2 447.451 2.763 50 30 IFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2cc(OC)ccc2OC)[C@@H](C#N)C(=O)N3)cc1 ZINC000019973916 556956738 /nfs/dbraw/zinc/95/67/38/556956738.db2.gz PNJADVVKBMSADT-SJLPKXTDSA-N 0 2 447.451 2.763 50 30 IFEALN CNC(=O)C[C@H]1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=O ZINC000020220207 557000351 /nfs/dbraw/zinc/00/03/51/557000351.db2.gz GLHCGAZKMJZRBG-MAVBTGMRSA-N 0 2 443.525 2.980 50 30 IFEALN CNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc(OC)c(OC)c2)C1=O ZINC000020220207 557000356 /nfs/dbraw/zinc/00/03/56/557000356.db2.gz GLHCGAZKMJZRBG-MAVBTGMRSA-N 0 2 443.525 2.980 50 30 IFEALN O=[N+]([O-])c1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1O ZINC000252636762 569208127 /nfs/dbraw/zinc/20/81/27/569208127.db2.gz XMLLWWAAAKFNRA-UHFFFAOYSA-N 0 2 426.481 2.912 50 30 IFEALN O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)ccc1O ZINC000252636762 569208129 /nfs/dbraw/zinc/20/81/29/569208129.db2.gz XMLLWWAAAKFNRA-UHFFFAOYSA-N 0 2 426.481 2.912 50 30 IFEALN CCOC(=O)c1cnn(CCC#N)c1NS(=O)(=O)c1ccccc1OC(F)(F)F ZINC000170617439 521580853 /nfs/dbraw/zinc/58/08/53/521580853.db2.gz GRJSFSFJHMRIDU-UHFFFAOYSA-N 0 2 432.380 2.673 50 30 IFEALN CC/N=C1/SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1CC ZINC000016266431 556595594 /nfs/dbraw/zinc/59/55/94/556595594.db2.gz CQNPNJYMSNVSLT-OPGVCCBYSA-N 0 2 431.299 2.960 50 30 IFEALN CC/N=C1/S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1CC ZINC000016266431 556595597 /nfs/dbraw/zinc/59/55/97/556595597.db2.gz CQNPNJYMSNVSLT-OPGVCCBYSA-N 0 2 431.299 2.960 50 30 IFEALN COc1ccccc1C/N=C1\NC(=O)C(CC(=O)Nc2ccc(OC)c(OC)c2)S1 ZINC000008666445 562960411 /nfs/dbraw/zinc/96/04/11/562960411.db2.gz SGSONFGIQWSDJH-SFHVURJKSA-N 0 2 429.498 2.829 50 30 IFEALN COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1 ZINC000008666445 562960413 /nfs/dbraw/zinc/96/04/13/562960413.db2.gz SGSONFGIQWSDJH-SFHVURJKSA-N 0 2 429.498 2.829 50 30 IFEALN COc1ccccc1C/N=C1\NC(=O)C(CC(=O)Nc2ccc(OC)c(OC)c2)S1 ZINC000008687331 562962997 /nfs/dbraw/zinc/96/29/97/562962997.db2.gz SGSONFGIQWSDJH-GOSISDBHSA-N 0 2 429.498 2.829 50 30 IFEALN COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)S1 ZINC000008687331 562962999 /nfs/dbraw/zinc/96/29/99/562962999.db2.gz SGSONFGIQWSDJH-GOSISDBHSA-N 0 2 429.498 2.829 50 30 IFEALN O=C(CC1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(Cl)cc1 ZINC000001242390 568774738 /nfs/dbraw/zinc/77/47/38/568774738.db2.gz VZCOJHFFADMSMJ-AWEZNQCLSA-N 0 2 427.873 2.613 50 30 IFEALN O=C(C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(Cl)cc1 ZINC000001242390 568774739 /nfs/dbraw/zinc/77/47/39/568774739.db2.gz VZCOJHFFADMSMJ-AWEZNQCLSA-N 0 2 427.873 2.613 50 30 IFEALN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000030840493 569449439 /nfs/dbraw/zinc/44/94/39/569449439.db2.gz CZDOPTHGZSNHFF-CLFYSBASSA-N 0 2 434.408 2.991 50 30 IFEALN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl ZINC000012342721 518321993 /nfs/dbraw/zinc/32/19/93/518321993.db2.gz SAPDHGPNTSLGQO-XNTDXEJSSA-N 0 2 425.784 2.927 50 30 IFEALN CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccccc1C#N ZINC000012557046 520750959 /nfs/dbraw/zinc/75/09/59/520750959.db2.gz UQNUSYISLMGKTC-UHFFFAOYSA-N 0 2 431.514 2.993 50 30 IFEALN COc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000012378815 523361411 /nfs/dbraw/zinc/36/14/11/523361411.db2.gz HQIXMDJPAQTRTI-FZJZADEZSA-N 0 2 441.469 2.944 50 30 IFEALN COc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000012378815 523361421 /nfs/dbraw/zinc/36/14/21/523361421.db2.gz HQIXMDJPAQTRTI-FZJZADEZSA-N 0 2 441.469 2.944 50 30 IFEALN CN1C(=O)/C(=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)c2ccccc21 ZINC000038170118 523675096 /nfs/dbraw/zinc/67/50/96/523675096.db2.gz LCLJIAZKZOLOPW-OCNRXDGOSA-N 0 2 440.462 2.882 50 30 IFEALN COc1ccccc1NC(=O)CC1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000012378855 524602113 /nfs/dbraw/zinc/60/21/13/524602113.db2.gz SCWAYSPRNADKSB-FZJZADEZSA-N 0 2 441.469 2.944 50 30 IFEALN COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000012378855 524602123 /nfs/dbraw/zinc/60/21/23/524602123.db2.gz SCWAYSPRNADKSB-FZJZADEZSA-N 0 2 441.469 2.944 50 30 IFEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)n1 ZINC000022749971 526426386 /nfs/dbraw/zinc/42/63/86/526426386.db2.gz IJZNLCJAWRYYJP-LLVKDONJSA-N 0 2 432.556 2.616 50 30 IFEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3cccs3)n2CCC(N)=O)n1 ZINC000022749971 526426388 /nfs/dbraw/zinc/42/63/88/526426388.db2.gz IJZNLCJAWRYYJP-LLVKDONJSA-N 0 2 432.556 2.616 50 30 IFEALN NC(=S)N/N=C/c1c(Br)cc(Br)c(O)c1Br ZINC000003024047 555881518 /nfs/dbraw/zinc/88/15/18/555881518.db2.gz RVDHYXBVIGEFMJ-XNJYKOPJSA-N 0 2 431.935 2.847 50 30 IFEALN Cc1ccc(S(=O)(=O)N=C(O)N(CCCN2CCOCC2)Cc2ccccc2)cc1 ZINC000016749708 556636836 /nfs/dbraw/zinc/63/68/36/556636836.db2.gz SGIPKNZGDKHGPA-UHFFFAOYSA-N 0 2 431.558 2.822 50 30 IFEALN CCc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CCC#N)CC3)cc2C(=O)[O-])cc1 ZINC000033007023 556655911 /nfs/dbraw/zinc/65/59/11/556655911.db2.gz DLMZDJLSPHBMSQ-UHFFFAOYSA-N 0 2 442.541 2.784 50 30 IFEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(N(C)C)cc1 ZINC000102886228 557409480 /nfs/dbraw/zinc/40/94/80/557409480.db2.gz XJMRRHAASRMPRE-MRJHHRETSA-N 0 2 438.480 2.592 50 30 IFEALN Cc1c(Br)c(C)n(NC(=O)c2cnn(Cc3ccccc3)c2)c(=O)c1C#N ZINC000408515218 557412259 /nfs/dbraw/zinc/41/22/59/557412259.db2.gz HDBLIFLWYUFOFF-UHFFFAOYSA-N 0 2 426.274 2.728 50 30 IFEALN O=C(CC1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000012285351 527143987 /nfs/dbraw/zinc/14/39/87/527143987.db2.gz OHRXQJUACRDGCX-UNEBPCJRSA-N 0 2 428.470 2.938 50 30 IFEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000012285351 527143995 /nfs/dbraw/zinc/14/39/95/527143995.db2.gz OHRXQJUACRDGCX-UNEBPCJRSA-N 0 2 428.470 2.938 50 30 IFEALN [NH3+][C@@H](CCCNC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000015721406 527330180 /nfs/dbraw/zinc/33/01/80/527330180.db2.gz YVEVTHZNIALJHD-SFHVURJKSA-N 0 2 442.472 2.592 50 30 IFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)ccc2OC)C(C#N)C(=O)N3)cc1 ZINC000019973917 556956770 /nfs/dbraw/zinc/95/67/70/556956770.db2.gz PNJADVVKBMSADT-WMZOPIPTSA-N 0 2 447.451 2.763 50 30 IFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)ccc2OC)[C@H](C#N)C(=O)N3)cc1 ZINC000019973917 556956772 /nfs/dbraw/zinc/95/67/72/556956772.db2.gz PNJADVVKBMSADT-WMZOPIPTSA-N 0 2 447.451 2.763 50 30 IFEALN CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(C#N)c3)cc2)s1 ZINC000225530180 569403592 /nfs/dbraw/zinc/40/35/92/569403592.db2.gz MYDSZDRHSIDRQI-UHFFFAOYSA-N 0 2 449.539 2.574 50 30 IFEALN COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(CCc3ccc(OC)c(OC)c3)c2)c1 ZINC000003251749 569442957 /nfs/dbraw/zinc/44/29/57/569442957.db2.gz BUVGUZVOBDWUQA-UHFFFAOYSA-N 0 2 434.448 2.925 50 30 IFEALN COc1ccc(-c2nc(SCC(=O)NCCc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1 ZINC000030587719 569444327 /nfs/dbraw/zinc/44/43/27/569444327.db2.gz VFGJRMMBRNBXKE-UHFFFAOYSA-N 0 2 438.484 2.907 50 30 IFEALN COc1ccc(C=CC(=O)c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2O)c(OC)c1 ZINC000009429547 569533721 /nfs/dbraw/zinc/53/37/21/569533721.db2.gz ZOEANZGCEJBKMC-ONNFQVAWSA-N 0 2 428.828 2.798 50 30 IFEALN Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)CCC#N)c(=O)c3c2)c1 ZINC000009680163 569560026 /nfs/dbraw/zinc/56/00/26/569560026.db2.gz AQJFIBCQPDAEAP-UHFFFAOYSA-N 0 2 438.509 2.931 50 30 IFEALN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)CCC#N)c(=O)c3c2)cc1 ZINC000009680099 569560034 /nfs/dbraw/zinc/56/00/34/569560034.db2.gz GUFMJCXHNBZJGH-UHFFFAOYSA-N 0 2 438.509 2.877 50 30 IFEALN COc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000012342996 523361595 /nfs/dbraw/zinc/36/15/95/523361595.db2.gz HQIXMDJPAQTRTI-UXHMZNKVSA-N 0 2 441.469 2.944 50 30 IFEALN COc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000012342996 523361618 /nfs/dbraw/zinc/36/16/18/523361618.db2.gz HQIXMDJPAQTRTI-UXHMZNKVSA-N 0 2 441.469 2.944 50 30 IFEALN COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)c(OC)c1 ZINC000016115612 556583855 /nfs/dbraw/zinc/58/38/55/556583855.db2.gz GCIPONQRFAXRSN-YPKZHZFPSA-N 0 2 426.498 2.963 50 30 IFEALN COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)c(OC)c1 ZINC000016115612 556583857 /nfs/dbraw/zinc/58/38/57/556583857.db2.gz GCIPONQRFAXRSN-YPKZHZFPSA-N 0 2 426.498 2.963 50 30 IFEALN CC/N=C1/SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1CC ZINC000016266424 556595633 /nfs/dbraw/zinc/59/56/33/556595633.db2.gz CQNPNJYMSNVSLT-FUYOWACXSA-N 0 2 431.299 2.960 50 30 IFEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1CC ZINC000016266424 556595635 /nfs/dbraw/zinc/59/56/35/556595635.db2.gz CQNPNJYMSNVSLT-FUYOWACXSA-N 0 2 431.299 2.960 50 30 IFEALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH+](CCC#N)CC3)cc2C(=O)[O-])c1 ZINC000033006975 556655902 /nfs/dbraw/zinc/65/59/02/556655902.db2.gz BXZGLTVFSBWCFM-UHFFFAOYSA-N 0 2 442.541 2.838 50 30 IFEALN N#Cc1cccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)c1 ZINC000065097431 569103840 /nfs/dbraw/zinc/10/38/40/569103840.db2.gz YKJNMDDCAWXDHC-UHFFFAOYSA-N 0 2 429.483 2.707 50 30 IFEALN CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)C[N@@H+](C)CC2 ZINC000019834801 556927670 /nfs/dbraw/zinc/92/76/70/556927670.db2.gz WMXPDBLPIOAGFY-UHFFFAOYSA-N 0 2 437.543 2.936 50 30 IFEALN CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)C[N@H+](C)CC2 ZINC000019834801 556927675 /nfs/dbraw/zinc/92/76/75/556927675.db2.gz WMXPDBLPIOAGFY-UHFFFAOYSA-N 0 2 437.543 2.936 50 30 IFEALN CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(C)cc1)C[N@@H+](C)CC2 ZINC000019834801 556927677 /nfs/dbraw/zinc/92/76/77/556927677.db2.gz WMXPDBLPIOAGFY-UHFFFAOYSA-N 0 2 437.543 2.936 50 30 IFEALN CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(C)cc1)C[N@H+](C)CC2 ZINC000019834801 556927680 /nfs/dbraw/zinc/92/76/80/556927680.db2.gz WMXPDBLPIOAGFY-UHFFFAOYSA-N 0 2 437.543 2.936 50 30 IFEALN COc1ccc(/N=C2\S[C@@H](CC(N)=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000020247981 557003054 /nfs/dbraw/zinc/00/30/54/557003054.db2.gz TZYSWEDZJIKKCL-COPMAWBXSA-N 0 2 443.525 2.762 50 30 IFEALN COc1ccc(NC(=O)CSc2nnc(N[NH+]=Cc3ccc(O)cc3)[n-]2)cc1OC ZINC000020259131 557004114 /nfs/dbraw/zinc/00/41/14/557004114.db2.gz CXVVDNGKZVXEMP-KEBDBYFISA-N 0 2 428.474 2.704 50 30 IFEALN O=[N+]([O-])c1ccc(O)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1 ZINC000036489941 527370117 /nfs/dbraw/zinc/37/01/17/527370117.db2.gz JVZHJRXOJQQTGU-KGENOOAVSA-N 0 2 426.481 2.912 50 30 IFEALN CCOC(=O)c1c(O)csc1Nc1ccc(Nc2scc(O)c2C(=O)OCC)cc1 ZINC000001617377 555706056 /nfs/dbraw/zinc/70/60/56/555706056.db2.gz BDRHPHNVAGHZLH-UHFFFAOYSA-N 0 2 448.522 2.692 50 30 IFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2cc(OC)ccc2OC)C(C#N)C(=O)N3)cc1 ZINC000019973915 556956766 /nfs/dbraw/zinc/95/67/66/556956766.db2.gz PNJADVVKBMSADT-FUHWJXTLSA-N 0 2 447.451 2.763 50 30 IFEALN COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2cc(OC)ccc2OC)[C@H](C#N)C(=O)N3)cc1 ZINC000019973915 556956768 /nfs/dbraw/zinc/95/67/68/556956768.db2.gz PNJADVVKBMSADT-FUHWJXTLSA-N 0 2 447.451 2.763 50 30 IFEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[nH]2)cc1OC ZINC000034767474 568867236 /nfs/dbraw/zinc/86/72/36/568867236.db2.gz CUIJLXBZURXRTB-UHFFFAOYSA-N 0 2 435.484 2.852 50 30 IFEALN COc1ccc(-c2nc(SCC(=O)NCc3cccc(OC)c3)[nH]c(=O)c2C#N)cc1 ZINC000031610363 569456883 /nfs/dbraw/zinc/45/68/83/569456883.db2.gz NAAPIFQJKWKYCF-UHFFFAOYSA-N 0 2 436.493 2.734 50 30 IFEALN O=C1Nc2ccccc2/C1=C1/SC(=S)N(/N=C/c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000038183047 527091011 /nfs/dbraw/zinc/09/10/11/527091011.db2.gz CPLHTHHLCGNPLL-GISUXGMCSA-N 0 2 426.435 2.858 50 30 IFEALN O=S(=O)(N=C1CCCCCN1)c1ccc(NS(=O)(=O)c2ccccc2F)cc1 ZINC000013040785 527161516 /nfs/dbraw/zinc/16/15/16/527161516.db2.gz CSCFOLZMWBSWMP-UHFFFAOYSA-N 0 2 425.507 2.877 50 30 IFEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1O ZINC000001462487 568833831 /nfs/dbraw/zinc/83/38/31/568833831.db2.gz DBIRETKICZWEQF-CXUHLZMHSA-N 0 2 436.420 2.915 50 30 IFEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccn3)c(=O)[nH]2)cc1OC ZINC000034767452 568867246 /nfs/dbraw/zinc/86/72/46/568867246.db2.gz RKQBGRBJWDXTBC-UHFFFAOYSA-N 0 2 449.511 2.894 50 30 IFEALN CC(C)=N/N=C1/NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1 ZINC000028049391 569406703 /nfs/dbraw/zinc/40/67/03/569406703.db2.gz NRUWNKFPWUJWBO-LLVKDONJSA-N 0 2 430.271 2.603 50 30 IFEALN CC(C)=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S1 ZINC000028049391 569406705 /nfs/dbraw/zinc/40/67/05/569406705.db2.gz NRUWNKFPWUJWBO-LLVKDONJSA-N 0 2 430.271 2.603 50 30 IFEALN N#Cc1c(=O)[nH]c(SCC(=O)OCN2C(=O)c3ccccc3C2=O)nc1-c1ccccc1 ZINC000002758251 569420262 /nfs/dbraw/zinc/42/02/62/569420262.db2.gz ZGDZONQNXRMWSM-UHFFFAOYSA-N 0 2 446.444 2.610 50 30 IFEALN O=[N+]([O-])c1nn(Cc2ccc(C=NN3C(=S)N=NC3C(F)F)o2)cc1Br ZINC000002789557 569421414 /nfs/dbraw/zinc/42/14/14/569421414.db2.gz NPRDPFZIISXSCS-HQYXKAPLSA-N 0 2 448.209 2.895 50 30 IFEALN CCOC(=O)c1sc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(C#N)c1C ZINC000006547842 132277586 /nfs/dbraw/zinc/27/75/86/132277586.db2.gz GGELWFMWGWAPNJ-GDNBJRDFSA-N 0 2 438.465 2.992 50 30 IFEALN NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)C(=NNc2ccc(Br)cc2)C1=O ZINC000013573790 527109635 /nfs/dbraw/zinc/10/96/35/527109635.db2.gz SOHNMPDKOROAQA-ZHZULCJRSA-N 0 2 447.274 2.615 50 30 IFEALN C=CCOc1ccc(-c2nnc(CCC(=O)N3CCC(C(=O)OCC)CC3)c(=O)[nH]2)cc1 ZINC000034762803 555904310 /nfs/dbraw/zinc/90/43/10/555904310.db2.gz YNSSEPNBKHJRRG-UHFFFAOYSA-N 0 2 440.500 2.543 50 30 IFEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccn3)c(=O)[nH]2)cc1OC ZINC000034766199 555906342 /nfs/dbraw/zinc/90/63/42/555906342.db2.gz HZTYYVYEXKUHEN-UHFFFAOYSA-N 0 2 435.484 2.504 50 30 IFEALN CCOc1ccc(-n2c(O)c(C(=O)C=Cc3cc(OC)ccc3OC)c(=O)[nH]c2=O)cc1 ZINC000013540780 556513532 /nfs/dbraw/zinc/51/35/32/556513532.db2.gz AAOSMDQXWOKVBX-VZUCSPMQSA-N 0 2 438.436 2.543 50 30 IFEALN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019633679 556833804 /nfs/dbraw/zinc/83/38/04/556833804.db2.gz MPJWAENIKSSUAQ-HXUWFJFHSA-N 0 2 441.484 2.763 50 30 IFEALN N#Cc1ccc(NS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)cc1 ZINC000065098830 569104423 /nfs/dbraw/zinc/10/44/23/569104423.db2.gz VXPBOAPHCIXBIX-UHFFFAOYSA-N 0 2 429.483 2.707 50 30 IFEALN O=[N+]([O-])c1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1O ZINC000036026122 527326794 /nfs/dbraw/zinc/32/67/94/527326794.db2.gz XMLLWWAAAKFNRA-KGENOOAVSA-N 0 2 426.481 2.912 50 30 IFEALN O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)ccc1O ZINC000036026122 527326800 /nfs/dbraw/zinc/32/68/00/527326800.db2.gz XMLLWWAAAKFNRA-KGENOOAVSA-N 0 2 426.481 2.912 50 30 IFEALN CNC(=O)C[C@H]1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000009846445 556313591 /nfs/dbraw/zinc/31/35/91/556313591.db2.gz HMTSHEWYYIQAFB-GLEDVZQVSA-N 0 2 427.482 2.692 50 30 IFEALN CNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000009846445 556313594 /nfs/dbraw/zinc/31/35/94/556313594.db2.gz HMTSHEWYYIQAFB-GLEDVZQVSA-N 0 2 427.482 2.692 50 30 IFEALN C=CCn1c(=O)c2ccc(C(=O)Nn3cnc4sc(CC)cc4c3=O)cc2[nH]c1=S ZINC000017244752 557044085 /nfs/dbraw/zinc/04/40/85/557044085.db2.gz CCRPGATWLLYMTM-UHFFFAOYSA-N 0 2 439.522 2.963 50 30 IFEALN NC(=S)N1N=C(c2ccccc2)C(=NNc2ccc(I)cc2)C1=O ZINC000100512314 557412744 /nfs/dbraw/zinc/41/27/44/557412744.db2.gz NMOBMVMDCLWEEF-XSFVSMFZSA-N 0 2 449.277 2.549 50 30 IFEALN CC/N=C1\SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1CC ZINC000102962241 557414316 /nfs/dbraw/zinc/41/43/16/557414316.db2.gz CQNPNJYMSNVSLT-JTFSYWPOSA-N 0 2 431.299 2.960 50 30 IFEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1CC ZINC000102962241 557414318 /nfs/dbraw/zinc/41/43/18/557414318.db2.gz CQNPNJYMSNVSLT-JTFSYWPOSA-N 0 2 431.299 2.960 50 30 IFEALN Cc1c(-n2cc(C(=O)c3cc(C)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000008686094 562962726 /nfs/dbraw/zinc/96/27/26/562962726.db2.gz RKMDRQXLVCSTBC-UHFFFAOYSA-N 0 2 440.459 2.752 50 30 IFEALN COc1cc(C#N)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012541751 568744041 /nfs/dbraw/zinc/74/40/41/568744041.db2.gz DWRRDNQYFMPEGT-UHFFFAOYSA-N 0 2 444.494 2.842 50 30 IFEALN Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCc4[nH]c(=O)c(C#N)cc4C3)cc2)c1 ZINC000225681710 569406986 /nfs/dbraw/zinc/40/69/86/569406986.db2.gz MXMPHCANEQNZKF-UHFFFAOYSA-N 0 2 448.504 2.554 50 30 IFEALN Cc1c(/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)c(=O)n(-c2ccccc2)n1C ZINC000013616065 525522293 /nfs/dbraw/zinc/52/22/93/525522293.db2.gz MOBHQAIGAMRIMK-KRWDZBQOSA-N 0 2 435.509 2.732 50 30 IFEALN Cc1c(/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c(=O)n(-c2ccccc2)n1C ZINC000013616065 525522309 /nfs/dbraw/zinc/52/23/09/525522309.db2.gz MOBHQAIGAMRIMK-KRWDZBQOSA-N 0 2 435.509 2.732 50 30 IFEALN O=C(CC1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000012285350 527186426 /nfs/dbraw/zinc/18/64/26/527186426.db2.gz OHRXQJUACRDGCX-QBEKEKFNSA-N 0 2 428.470 2.938 50 30 IFEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000012285350 527186433 /nfs/dbraw/zinc/18/64/33/527186433.db2.gz OHRXQJUACRDGCX-QBEKEKFNSA-N 0 2 428.470 2.938 50 30 IFEALN COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3cccc(C)c3C)S2)ccc1O ZINC000001212863 555682737 /nfs/dbraw/zinc/68/27/37/555682737.db2.gz NLEWYIJOMODNJP-QPHXDFOYSA-N 0 2 426.498 2.968 50 30 IFEALN COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(C)c3C)S2)ccc1O ZINC000001212863 555682739 /nfs/dbraw/zinc/68/27/39/555682739.db2.gz NLEWYIJOMODNJP-QPHXDFOYSA-N 0 2 426.498 2.968 50 30 IFEALN COc1ccc(-c2nc(SCC(=O)NCCc3cccs3)[nH]c(=O)c2C#N)cc1 ZINC000032882991 556509639 /nfs/dbraw/zinc/50/96/39/556509639.db2.gz FAFGUMYAMXNKAV-UHFFFAOYSA-N 0 2 426.523 2.830 50 30 IFEALN CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)c1ccccc1C#N ZINC000009492171 569540514 /nfs/dbraw/zinc/54/05/14/569540514.db2.gz HZULICQMPFKWFM-UHFFFAOYSA-N 0 2 437.543 2.788 50 30 IFEALN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019633683 520794644 /nfs/dbraw/zinc/79/46/44/520794644.db2.gz MPJWAENIKSSUAQ-FQEVSTJZSA-N 0 2 441.484 2.763 50 30 IFEALN COc1ccc(CCNC(=O)C[C@H]2S/C(=N\Cc3ccccc3OC)NC2=O)cc1 ZINC000013138699 523961191 /nfs/dbraw/zinc/96/11/91/523961191.db2.gz XGOIATBADRKSQW-LJQANCHMSA-N 0 2 427.526 2.540 50 30 IFEALN COc1ccccc1NC(=O)CC1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000012343023 524603226 /nfs/dbraw/zinc/60/32/26/524603226.db2.gz SCWAYSPRNADKSB-UXHMZNKVSA-N 0 2 441.469 2.944 50 30 IFEALN COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000012343023 524603239 /nfs/dbraw/zinc/60/32/39/524603239.db2.gz SCWAYSPRNADKSB-UXHMZNKVSA-N 0 2 441.469 2.944 50 30 IFEALN O=C1Nc2ccc(Br)cc2C1=NNc1nnc(Cc2ccccc2)c(=O)[nH]1 ZINC000020522928 527089644 /nfs/dbraw/zinc/08/96/44/527089644.db2.gz AIDIPAFXLQJVDL-UHFFFAOYSA-N 0 2 425.246 2.699 50 30 IFEALN COc1cccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)c1OC ZINC000016115279 556583916 /nfs/dbraw/zinc/58/39/16/556583916.db2.gz SOBDHXVDMJSNFI-QQZPLFJDSA-N 0 2 426.498 2.963 50 30 IFEALN COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)c1OC ZINC000016115279 556583918 /nfs/dbraw/zinc/58/39/18/556583918.db2.gz SOBDHXVDMJSNFI-QQZPLFJDSA-N 0 2 426.498 2.963 50 30 IFEALN CC(C)=N/N=C1/NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1 ZINC000028049389 556691171 /nfs/dbraw/zinc/69/11/71/556691171.db2.gz NRUWNKFPWUJWBO-NSHDSACASA-N 0 2 430.271 2.603 50 30 IFEALN CC(C)=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S1 ZINC000028049389 556691179 /nfs/dbraw/zinc/69/11/79/556691179.db2.gz NRUWNKFPWUJWBO-NSHDSACASA-N 0 2 430.271 2.603 50 30 IFEALN C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cc3c(nc4ccccn4c3=O)s2)cc1 ZINC000003287685 562933732 /nfs/dbraw/zinc/93/37/32/562933732.db2.gz DHSMPDOOTBHXKV-UHFFFAOYSA-N 0 2 442.478 2.827 50 30 IFEALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C#N)cc3)cc2)nc(C)n1 ZINC000003313171 562934049 /nfs/dbraw/zinc/93/40/49/562934049.db2.gz STRORQUYCBXNQO-UHFFFAOYSA-N 0 2 437.481 2.783 50 30 IFEALN COc1ccc(CCNC(=O)C[C@H]2S/C(=N\CCc3ccccc3)NC2=O)cc1OC ZINC000009509769 562972631 /nfs/dbraw/zinc/97/26/31/562972631.db2.gz KPCKNAMUXGDGQT-HXUWFJFHSA-N 0 2 441.553 2.583 50 30 IFEALN N#Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc1 ZINC000065097422 569103912 /nfs/dbraw/zinc/10/39/12/569103912.db2.gz YCMBZDOQSAWPOD-UHFFFAOYSA-N 0 2 429.483 2.707 50 30 IFEALN NC(=S)N1N=C(c2ccccc2)C(=NNc2ccc(I)cc2)C1=O ZINC000008658671 569469709 /nfs/dbraw/zinc/46/97/09/569469709.db2.gz NMOBMVMDCLWEEF-ZHZULCJRSA-N 0 2 449.277 2.549 50 30 IFEALN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1cccc(C#N)c1 ZINC000009128912 569505569 /nfs/dbraw/zinc/50/55/69/569505569.db2.gz XIDFBRGQHDPAOE-UHFFFAOYSA-N 0 2 449.554 2.932 50 30 IFEALN CCS(=O)(=O)NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(C)cc2C)s1 ZINC000095456181 521682286 /nfs/dbraw/zinc/68/22/86/521682286.db2.gz KPZPCJDNYOXGKE-UHFFFAOYSA-N 0 2 430.573 2.540 50 30 IFEALN CNC(=O)C[C@@H]1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000009846446 556313571 /nfs/dbraw/zinc/31/35/71/556313571.db2.gz HMTSHEWYYIQAFB-NKWDDMGQSA-N 0 2 427.482 2.692 50 30 IFEALN CNC(=O)CC1S/C(=N\c2ccc(OC)cc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000009846446 556313576 /nfs/dbraw/zinc/31/35/76/556313576.db2.gz HMTSHEWYYIQAFB-NKWDDMGQSA-N 0 2 427.482 2.692 50 30 IFEALN COc1ccc(-c2nc(SCC(=O)NCCOc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000032882989 556509646 /nfs/dbraw/zinc/50/96/46/556509646.db2.gz BGBJOQOMPVZASW-UHFFFAOYSA-N 0 2 436.493 2.604 50 30 IFEALN Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CCC#N)CC3)cc2C(=O)[O-])cc1 ZINC000033006955 556655667 /nfs/dbraw/zinc/65/56/67/556655667.db2.gz IOMGHFOOFFOFND-UHFFFAOYSA-N 0 2 428.514 2.530 50 30 IFEALN CCOC(=O)c1sc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C#N)c1C ZINC000097944358 556815110 /nfs/dbraw/zinc/81/51/10/556815110.db2.gz BRAVADHAPBAVPW-GDNBJRDFSA-N 0 2 438.465 2.992 50 30 IFEALN CC/N=C1\SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1CC ZINC000102962246 557414249 /nfs/dbraw/zinc/41/42/49/557414249.db2.gz CQNPNJYMSNVSLT-UWENYHRYSA-N 0 2 431.299 2.960 50 30 IFEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1CC ZINC000102962246 557414256 /nfs/dbraw/zinc/41/42/56/557414256.db2.gz CQNPNJYMSNVSLT-UWENYHRYSA-N 0 2 431.299 2.960 50 30 IFEALN Cc1c(-n2cc(C(=O)c3cc(F)ccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000013140055 562985293 /nfs/dbraw/zinc/98/52/93/562985293.db2.gz PRJATLHOPVWDCL-UHFFFAOYSA-N 0 2 444.422 2.583 50 30 IFEALN COc1ccc(-c2nc(SCC(=O)NCc3ccccc3OC)[nH]c(=O)c2C#N)cc1 ZINC000030587701 569444273 /nfs/dbraw/zinc/44/42/73/569444273.db2.gz PZSXWACRNPLLTD-UHFFFAOYSA-N 0 2 436.493 2.734 50 30 IFEALN O=C(CC1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(Cl)cc1 ZINC000008741885 569472942 /nfs/dbraw/zinc/47/29/42/569472942.db2.gz VZCOJHFFADMSMJ-CQSZACIVSA-N 0 2 427.873 2.613 50 30 IFEALN O=C(C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O)Nc1ccc(Cl)cc1 ZINC000008741885 569472943 /nfs/dbraw/zinc/47/29/43/569472943.db2.gz VZCOJHFFADMSMJ-CQSZACIVSA-N 0 2 427.873 2.613 50 30 IFEALN COc1ccc(C=CC(=O)c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2O)cc1OC ZINC000009429968 569533856 /nfs/dbraw/zinc/53/38/56/569533856.db2.gz LPGGLEZZOQJZGG-YCRREMRBSA-N 0 2 428.828 2.798 50 30 IFEALN