smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc2[nH]c(O)c(-c3ccccc3)c(=O)c2c1 ZINC000036185228 369014655 /nfs/dbraw/zinc/01/46/55/369014655.db2.gz VVJMONZJRBLNMY-UHFFFAOYSA-N 0 2 262.268 3.185 10 30 CGEELN N#Cc1cc(Br)c(O)cc1C(F)(F)F ZINC000258456578 377798878 /nfs/dbraw/zinc/79/88/78/377798878.db2.gz FWHNMQPXJKLONL-UHFFFAOYSA-N 0 2 266.016 3.045 10 30 CGEELN O=[N+]([O-])c1ccc(O)c(/C=N\[C@@H]2CCOc3ccccc32)c1 ZINC000254981000 617713381 /nfs/dbraw/zinc/71/33/81/617713381.db2.gz HQRPYXXGJCLTKZ-AYCSXLNKSA-N 0 2 298.298 3.243 10 30 CGEELN C=C[C@H](C)N1C(=S)N=NC1c1cccc(S)c1 ZINC000757130924 617753750 /nfs/dbraw/zinc/75/37/50/617753750.db2.gz MWPXRMFGISZMEN-QMMMGPOBSA-N 0 2 263.391 3.270 10 30 CGEELN Cc1ccc(NC(=O)c2cc(Cl)ccc2O)c(C#N)c1 ZINC000090562931 180004601 /nfs/dbraw/zinc/00/46/01/180004601.db2.gz GQUZGQKTCGZEJY-UHFFFAOYSA-N 0 2 286.718 3.478 10 30 CGEELN Cc1ccc(O)c(/N=C\c2cc([N+](=O)[O-])ccc2O)c1 ZINC000095938428 185034941 /nfs/dbraw/zinc/03/49/41/185034941.db2.gz FTPXGZITRNZSMA-NVNXTCNLSA-N 0 2 272.260 3.065 10 30 CGEELN C/C(c1cccs1)=[N+](/O)[C@H](C)/C(=N/[O-])c1cccs1 ZINC000225409829 346304092 /nfs/dbraw/zinc/30/40/92/346304092.db2.gz QLAJARSFPNFWPZ-SLPQALIWSA-O 0 2 295.409 3.287 10 30 CGEELN N#Cc1ccc(O)c(C(F)(F)F)c1C(F)(F)F ZINC000514261121 346635806 /nfs/dbraw/zinc/63/58/06/346635806.db2.gz BMXAVMGJPDIPEB-UHFFFAOYSA-N 0 2 255.117 3.301 10 30 CGEELN N#Cc1cc(C(F)(F)F)cc(Br)c1O ZINC000258397548 377798911 /nfs/dbraw/zinc/79/89/11/377798911.db2.gz AWQNDSBFLSZTEW-UHFFFAOYSA-N 0 2 266.016 3.045 10 30 CGEELN Cc1c(Br)cc(C#N)c(O)c1Br ZINC000575421596 377907758 /nfs/dbraw/zinc/90/77/58/377907758.db2.gz APFRBWFXAICEQU-UHFFFAOYSA-N 0 2 290.942 3.097 10 30 CGEELN C/C(c1cccs1)=[N+](/O)[C@@H](C)/C(=N/[O-])c1cccs1 ZINC000225409781 346304113 /nfs/dbraw/zinc/30/41/13/346304113.db2.gz QLAJARSFPNFWPZ-ZENBTOBFSA-O 0 2 295.409 3.287 10 30 CGEELN CCOC(=O)c1cc(C#N)c(O)c(SC(F)(F)F)c1 ZINC000575392326 377899994 /nfs/dbraw/zinc/89/99/94/377899994.db2.gz SKBFNEXDOZIQTI-UHFFFAOYSA-N 0 2 291.250 3.052 10 30 CGEELN C=C(C)CNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000154275097 371831653 /nfs/dbraw/zinc/83/16/53/371831653.db2.gz DTFICHAHOHSWQU-UHFFFAOYSA-N 0 2 260.120 3.005 10 30 CGEELN O=C(/C=C/Cl)c1cc(Br)ccc1O ZINC000575451508 397713167 /nfs/dbraw/zinc/71/31/67/397713167.db2.gz ILSLFPNGIDDZJX-ONEGZZNKSA-N 0 2 261.502 3.090 10 30 CGEELN C=C[C@H](C)N1C(=S)N=NC1c1ccccc1S ZINC000757130031 617754070 /nfs/dbraw/zinc/75/40/70/617754070.db2.gz KPKBEXUQRUQJLF-QMMMGPOBSA-N 0 2 263.391 3.270 10 30 CGEELN CC[C@H](C)Sc1nnc(NN=C2CCCC2)[nH]1 ZINC000020836757 171275668 /nfs/dbraw/zinc/27/56/68/171275668.db2.gz HECNZWDKDXGKBP-QMMMGPOBSA-N 0 2 253.375 3.037 10 30 CGEELN N#Cc1cc(Br)cc(O)c1C(F)(F)F ZINC000575690125 377965198 /nfs/dbraw/zinc/96/51/98/377965198.db2.gz YCNWIHODZKTTBI-UHFFFAOYSA-N 0 2 266.016 3.045 10 30 CGEELN N#Cc1c(O)c(C(F)(F)F)ccc1Br ZINC000575692484 377966771 /nfs/dbraw/zinc/96/67/71/377966771.db2.gz WVBZEWFYABYSHH-UHFFFAOYSA-N 0 2 266.016 3.045 10 30 CGEELN C[C@H](CC#N)N(C)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000137001765 371489749 /nfs/dbraw/zinc/48/97/49/371489749.db2.gz NSIUTZWFEZTKND-SSDOTTSWSA-N 0 2 287.146 3.073 10 30 CGEELN Cc1cc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1C ZINC000095482084 301365806 /nfs/dbraw/zinc/36/58/06/301365806.db2.gz JYYVEDXHNIHFPT-LZYBPNLTSA-N 0 2 286.287 3.373 10 30 CGEELN O=[N+]([O-])c1ccc(N=Cc2ccc(F)cc2)c(O)c1 ZINC000257352984 346399996 /nfs/dbraw/zinc/39/99/96/346399996.db2.gz OQWAORKWDVMQOZ-UHFFFAOYSA-N 0 2 260.224 3.190 10 30 CGEELN COC(=O)c1ccc(C=[NH+][N-]c2nc3ccccc3o2)cc1 ZINC000020805845 171273082 /nfs/dbraw/zinc/27/30/82/171273082.db2.gz KMMHPLBCXRRGDL-LICLKQGHSA-N 0 2 295.298 3.060 10 30 CGEELN N#C[C@H](C(=O)C1CCOCC1)c1c(F)cccc1Cl ZINC000061672434 526504281 /nfs/dbraw/zinc/50/42/81/526504281.db2.gz RACDIOPTEQPUFM-JTQLQIEISA-N 0 2 281.714 3.082 10 30 CGEELN CC(C)c1csc([C@H](C#N)C(=O)[C@@H]2C[C@H]2C2CC2)n1 ZINC000246194797 640663186 /nfs/dbraw/zinc/66/31/86/640663186.db2.gz WFCMIOOQTRQXER-QJPTWQEYSA-N 0 2 274.389 3.489 10 30 CGEELN O=[N+]([O-])c1cc(O)c(/N=C/c2ccc[nH]2)cc1Cl ZINC000004983228 304800882 /nfs/dbraw/zinc/80/08/82/304800882.db2.gz OWDNWYRDVSJSSO-MKMNVTDBSA-N 0 2 265.656 3.033 10 30 CGEELN N#CC1CCN(C(=O)c2ccc(Cl)c(Cl)c2O)CC1 ZINC000106912905 370353912 /nfs/dbraw/zinc/35/39/12/370353912.db2.gz KWCNFEQWGYETAI-UHFFFAOYSA-N 0 2 299.157 3.075 10 30 CGEELN CN(C(=O)c1ccc(Cl)c(Cl)c1O)C1(C#N)CCC1 ZINC000179466696 373876790 /nfs/dbraw/zinc/87/67/90/373876790.db2.gz JQBKEKJDAPWHDI-UHFFFAOYSA-N 0 2 299.157 3.217 10 30 CGEELN CC[C@@H](CC#N)NC(=O)c1ccc(Cl)c(Cl)c1O ZINC000183882139 374468674 /nfs/dbraw/zinc/46/86/74/374468674.db2.gz WZJDZHOUELZXAN-ZETCQYMHSA-N 0 2 287.146 3.121 10 30 CGEELN N#Cc1c(O)c(C(F)(F)F)ccc1C(F)(F)F ZINC000575381409 377892731 /nfs/dbraw/zinc/89/27/31/377892731.db2.gz MNNLNPDUBWYGQZ-UHFFFAOYSA-N 0 2 255.117 3.301 10 30 CGEELN CC[C@@H](C)Sc1nnc(NN=C2CCCCC2)[nH]1 ZINC000020836525 171275393 /nfs/dbraw/zinc/27/53/93/171275393.db2.gz AMIGSZSJDXVNJK-SECBINFHSA-N 0 2 267.402 3.427 10 30 CGEELN N#Cc1c[nH]c2c(Cl)ccc(Br)c2c1=O ZINC000061691708 526776328 /nfs/dbraw/zinc/77/63/28/526776328.db2.gz FIROQYFQMLFXKI-UHFFFAOYSA-N 0 2 283.512 3.228 10 30 CGEELN N#Cc1cc(C(F)(F)F)cc(O)c1Br ZINC000575691250 377966414 /nfs/dbraw/zinc/96/64/14/377966414.db2.gz JVXQWQKHUQUKQO-UHFFFAOYSA-N 0 2 266.016 3.045 10 30 CGEELN O=[N+]([O-])c1ccc(O)c(/C=N\[C@H]2CCOc3ccccc32)c1 ZINC000254981002 617713495 /nfs/dbraw/zinc/71/34/95/617713495.db2.gz HQRPYXXGJCLTKZ-XGHPXPSOSA-N 0 2 298.298 3.243 10 30 CGEELN N#Cc1ccc(O)c2sc(Br)cc21 ZINC000096958996 185142667 /nfs/dbraw/zinc/14/26/67/185142667.db2.gz SEYUFLVJGSTTRB-UHFFFAOYSA-N 0 2 254.108 3.241 10 30 CGEELN CCc1ccc(O)c(C(=O)c2cccc(C#N)c2)c1 ZINC000028761717 368889231 /nfs/dbraw/zinc/88/92/31/368889231.db2.gz SGOYVFNWVGNOSM-UHFFFAOYSA-N 0 2 251.285 3.057 10 30 CGEELN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(F)cc2)c1 ZINC000077037481 369944802 /nfs/dbraw/zinc/94/48/02/369944802.db2.gz BZFOIXXBYDIQTE-NVNXTCNLSA-N 0 2 260.224 3.190 10 30 CGEELN C[C@@H](CC#N)N(C)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000137001726 371489716 /nfs/dbraw/zinc/48/97/16/371489716.db2.gz NSIUTZWFEZTKND-ZETCQYMHSA-N 0 2 287.146 3.073 10 30 CGEELN O=[N+]([O-])c1ccc(O)c(/N=C\c2ccc(F)cc2)c1 ZINC000023379403 304803750 /nfs/dbraw/zinc/80/37/50/304803750.db2.gz CMYACRPUFKFTKK-NVNXTCNLSA-N 0 2 260.224 3.190 10 30 CGEELN CCCCCCCS(=O)(=O)c1ccccc1O ZINC000138174704 346095623 /nfs/dbraw/zinc/09/56/23/346095623.db2.gz WPAUGJZEJONMCV-UHFFFAOYSA-N 0 2 256.367 3.136 10 30 CGEELN N#Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1O ZINC000575380813 377892437 /nfs/dbraw/zinc/89/24/37/377892437.db2.gz IVEIVOYEBWSMHX-UHFFFAOYSA-N 0 2 255.117 3.301 10 30 CGEELN C=C[C@@H](C)N1C(=S)N=NC1c1ccccc1S ZINC000757130026 617754309 /nfs/dbraw/zinc/75/43/09/617754309.db2.gz KPKBEXUQRUQJLF-MRVPVSSYSA-N 0 2 263.391 3.270 10 30 CGEELN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ncccc1C ZINC000005331108 170086342 /nfs/dbraw/zinc/08/63/42/170086342.db2.gz TUXJHARYWUOJAQ-YBFXNURJSA-N 0 2 292.342 3.340 10 30 CGEELN CCCCCCC[N@H+]1CCCC[C@@H]1c1nnc[nH]1 ZINC000182740539 625027966 /nfs/dbraw/zinc/02/79/66/625027966.db2.gz LDTVULREYWZMIK-CYBMUJFWSA-N 0 2 250.390 3.302 10 30 CGEELN CCOC(=O)c1nc(C(C)(C)C)[nH]c1C#Cc1ccccc1 ZINC000144023185 346116968 /nfs/dbraw/zinc/11/69/68/346116968.db2.gz NXVIBVVDUIHKQQ-UHFFFAOYSA-N 0 2 296.370 3.284 10 30 CGEELN Cc1[nH]c2nc(Nc3ccccc3)sc2c(=O)c1C#N ZINC000089229844 179758317 /nfs/dbraw/zinc/75/83/17/179758317.db2.gz SABIDSXENRQBPO-UHFFFAOYSA-N 0 2 282.328 3.321 10 30 CGEELN N#Cc1ccc(N2N=C(c3ccccc3)CC2=O)cc1 ZINC000100288269 370276227 /nfs/dbraw/zinc/27/62/27/370276227.db2.gz LKBCKGYHDLJSPZ-UHFFFAOYSA-N 0 2 261.284 3.117 10 30 CGEELN Cc1cc(O)c(C(=O)/C=C/C=C\c2ccccc2)c(=O)o1 ZINC000096400927 618792388 /nfs/dbraw/zinc/79/23/88/618792388.db2.gz IYNSQXHOISQFEH-VTBWALSUSA-N 0 2 282.295 3.106 10 30 CGEELN O=[N+]([O-])c1ccc(O)c(/C=N/[C@@H]2CCOc3ccccc32)c1 ZINC000022690643 635505553 /nfs/dbraw/zinc/50/55/53/635505553.db2.gz HQRPYXXGJCLTKZ-NGWPFTMJSA-N 0 2 298.298 3.243 10 30 CGEELN CCN(/C=C/C(=O)c1cc(Cl)c(C)cc1O)CC ZINC000002574027 519897232 /nfs/dbraw/zinc/89/72/32/519897232.db2.gz DXUCXBYTSFDWEF-VOTSOKGWSA-N 0 2 267.756 3.392 10 30 CGEELN C=C[C@@H](C)N1C(=S)N=NC1c1ccc(S)cc1 ZINC000757126819 617751697 /nfs/dbraw/zinc/75/16/97/617751697.db2.gz BDXSEHDTBQOMJD-MRVPVSSYSA-N 0 2 263.391 3.270 10 30 CGEELN CCOC(=O)c1cc(SC(F)(F)F)c(O)cc1C#N ZINC000575392172 377899534 /nfs/dbraw/zinc/89/95/34/377899534.db2.gz OEIFOMWKDOJPHF-UHFFFAOYSA-N 0 2 291.250 3.052 10 30 CGEELN CC[C@H](CC#N)NC(=O)c1ccc(Cl)c(Cl)c1O ZINC000183882155 374468195 /nfs/dbraw/zinc/46/81/95/374468195.db2.gz WZJDZHOUELZXAN-SSDOTTSWSA-N 0 2 287.146 3.121 10 30 CGEELN N#Cc1c[nH]c2cc(F)c(OCc3ccccc3)cc2c1=O ZINC000095937955 185034759 /nfs/dbraw/zinc/03/47/59/185034759.db2.gz BGYLADSNTDSOMR-UHFFFAOYSA-N 0 2 294.285 3.118 10 30 CGEELN N#Cc1cc(C(F)(F)F)c(O)cc1C(F)(F)F ZINC000575340023 377880833 /nfs/dbraw/zinc/88/08/33/377880833.db2.gz LDLFRWUDXVSXJH-UHFFFAOYSA-N 0 2 255.117 3.301 10 30 CGEELN C/C(c1cccs1)=[N+](/[O-])[C@@H](C)/C(=N/O)c1ccccc1 ZINC000575346619 377884981 /nfs/dbraw/zinc/88/49/81/377884981.db2.gz YFKXYUQRLDQFFJ-KPXASSSOSA-O 0 2 289.380 3.226 10 30 CGEELN CCN(/C=C\C(=O)c1cc(Br)ccc1O)CC ZINC000033687279 368968234 /nfs/dbraw/zinc/96/82/34/368968234.db2.gz WGCAWTUPPWTJJF-FPLPWBNLSA-N 0 2 298.180 3.193 10 30 CGEELN ON=C1CCCc2nn(-c3ccc(Cl)c(Cl)c3)nc21 ZINC000254519780 377709169 /nfs/dbraw/zinc/70/91/69/377709169.db2.gz KCCQSGJMAUARKQ-UHFFFAOYSA-N 0 2 297.145 3.089 10 30 CGEELN Cc1ccc(O)c(N=Cc2cc([N+](=O)[O-])ccc2O)c1 ZINC000254444288 346395521 /nfs/dbraw/zinc/39/55/21/346395521.db2.gz FTPXGZITRNZSMA-UHFFFAOYSA-N 0 2 272.260 3.065 10 30 CGEELN CCOc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000083302803 370003425 /nfs/dbraw/zinc/00/34/25/370003425.db2.gz KERZFWHQJGDXBC-YBEGLDIGSA-N 0 2 286.287 3.450 10 30 CGEELN N#Cc1cc(Br)cc(C(F)(F)F)c1O ZINC000258486723 377798949 /nfs/dbraw/zinc/79/89/49/377798949.db2.gz HVCXVRHHVHOPFR-UHFFFAOYSA-N 0 2 266.016 3.045 10 30 CGEELN CC(C)c1csc([C@H](C#N)C(=O)[C@H]2C[C@H]2C2CC2)n1 ZINC000246194814 640664002 /nfs/dbraw/zinc/66/40/02/640664002.db2.gz WFCMIOOQTRQXER-SDDRHHMPSA-N 0 2 274.389 3.489 10 30 CGEELN N#C[C@@H](C(=O)C1CCOCC1)c1c(F)cccc1Cl ZINC000061672433 526490610 /nfs/dbraw/zinc/49/06/10/526490610.db2.gz RACDIOPTEQPUFM-SNVBAGLBSA-N 0 2 281.714 3.082 10 30 CGEELN CC(=NNC1N=NC(=S)N1)c1ccc2ccccc2c1 ZINC000005895932 170151394 /nfs/dbraw/zinc/15/13/94/170151394.db2.gz MEVSPRRDHMILMU-CXUHLZMHSA-N 0 2 283.360 3.083 10 30 CGEELN O=[N+]([O-])c1ccc(/N=C/c2ccc(F)cc2)c(O)c1 ZINC000100042154 304802100 /nfs/dbraw/zinc/80/21/00/304802100.db2.gz OQWAORKWDVMQOZ-OVCLIPMQSA-N 0 2 260.224 3.190 10 30 CGEELN N#CCCCCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000171618530 372795516 /nfs/dbraw/zinc/79/55/16/372795516.db2.gz NANVIISTUQEZSP-UHFFFAOYSA-N 0 2 287.146 3.123 10 30 CGEELN CC[C@@H](C)Sc1nnc(NN=C2CCCC2)[nH]1 ZINC000020836755 171275589 /nfs/dbraw/zinc/27/55/89/171275589.db2.gz HECNZWDKDXGKBP-MRVPVSSYSA-N 0 2 253.375 3.037 10 30 CGEELN Oc1c(Br)cc(CS)cc1Br ZINC000757161421 630587421 /nfs/dbraw/zinc/58/74/21/630587421.db2.gz ZCTPCVKSHNPOCU-UHFFFAOYSA-N 0 2 297.999 3.347 10 30 CGEELN O=[N+]([O-])c1ccc(O)c(/C=N/[C@H]2CCOc3ccccc32)c1 ZINC000022690645 635504791 /nfs/dbraw/zinc/50/47/91/635504791.db2.gz HQRPYXXGJCLTKZ-FBJMNJBLSA-N 0 2 298.298 3.243 10 30 CGEELN COc1cccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c1 ZINC000095938433 295282822 /nfs/dbraw/zinc/28/28/22/295282822.db2.gz QYRWFXBOPQEMCB-DHDCSXOGSA-N 0 2 272.260 3.060 10 30 CGEELN N#Cc1c[nH]c2c(OCc3ccccc3)cccc2c1=O ZINC000306677611 392642732 /nfs/dbraw/zinc/64/27/32/392642732.db2.gz ZJRMTGUJNNJPSC-UHFFFAOYSA-N 0 2 276.295 3.391 10 30 CGEELN CC(=O)c1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000254820645 346395918 /nfs/dbraw/zinc/39/59/18/346395918.db2.gz UWTZIROPBKLYDF-UHFFFAOYSA-N 0 2 284.271 3.254 10 30 CGEELN O=[N+]([O-])c1cc(O)c(/N=C/c2ccco2)cc1Cl ZINC000004979003 170048084 /nfs/dbraw/zinc/04/80/84/170048084.db2.gz CAABXUHKHKAYQV-AWNIVKPZSA-N 0 2 266.640 3.297 10 30 CGEELN O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1 ZINC000005783947 560203156 /nfs/dbraw/zinc/20/31/56/560203156.db2.gz FBWADIKARMIWNM-UHFFFAOYSA-N 0 2 268.099 3.467 10 30 in-vitro CGEELN O=C(C=Cc1cccs1)CC(=O)C(F)(F)C(F)F ZINC000100316290 370276112 /nfs/dbraw/zinc/27/61/12/370276112.db2.gz DHVPZCGSXPIICP-ONEGZZNKSA-N 0 2 280.242 3.190 10 30 CGEELN Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1[C@H](C)c1cccc(C#N)c1 ZINC000248942319 377432330 /nfs/dbraw/zinc/43/23/30/377432330.db2.gz OFOIFPGGWVAUCC-KDOFPFPSSA-N 0 2 294.402 3.289 10 30 CGEELN Cc1csc(C(C#N)C(=O)Cc2cccc(F)c2)n1 ZINC000041521501 620565330 /nfs/dbraw/zinc/56/53/30/620565330.db2.gz QHAMTBJWMCKWTP-GFCCVEGCSA-N 0 2 274.320 3.010 10 30 CGEELN Cc1csc([C@H](C#N)C(=O)Cc2cccc(F)c2)n1 ZINC000041521501 620565331 /nfs/dbraw/zinc/56/53/31/620565331.db2.gz QHAMTBJWMCKWTP-GFCCVEGCSA-N 0 2 274.320 3.010 10 30 CGEELN CC(C)c1csc([C@H](C#N)C(=O)[C@@H]2C[C@@H]2C2CC2)n1 ZINC000176188718 618438084 /nfs/dbraw/zinc/43/80/84/618438084.db2.gz WFCMIOOQTRQXER-IJLUTSLNSA-N 0 2 274.389 3.489 10 30 CGEELN O=[N+]([O-])c1ccc(/N=C\c2ccc(F)cc2)c(O)c1 ZINC000005944557 368566139 /nfs/dbraw/zinc/56/61/39/368566139.db2.gz OQWAORKWDVMQOZ-NVNXTCNLSA-N 0 2 260.224 3.190 10 30 CGEELN CC(=O)c1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000095938388 185035539 /nfs/dbraw/zinc/03/55/39/185035539.db2.gz UWTZIROPBKLYDF-SXGWCWSVSA-N 0 2 284.271 3.254 10 30 CGEELN C/C(c1cccs1)=[N+](/[O-])[C@H](C)/C(=N/O)c1ccccc1 ZINC000575346616 377884942 /nfs/dbraw/zinc/88/49/42/377884942.db2.gz YFKXYUQRLDQFFJ-JILMZEEBSA-O 0 2 289.380 3.226 10 30 CGEELN C=CCSc1nnc(NN=Cc2c[nH]c3ccccc23)[nH]1 ZINC000005899234 170152088 /nfs/dbraw/zinc/15/20/88/170152088.db2.gz SWWCLYAMCLRQFD-CXUHLZMHSA-N 0 2 298.375 3.010 10 30 CGEELN C=CCSc1nnc(N[NH+]=Cc2c[nH]c3ccccc23)[n-]1 ZINC000005899234 170152090 /nfs/dbraw/zinc/15/20/90/170152090.db2.gz SWWCLYAMCLRQFD-CXUHLZMHSA-N 0 2 298.375 3.010 10 30 CGEELN O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1ccc(F)cc1 ZINC000005253591 170079969 /nfs/dbraw/zinc/07/99/69/170079969.db2.gz XNWKLFLYESWZIP-OVCLIPMQSA-N 0 2 276.223 3.334 10 30 CGEELN Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1[C@H](C)c1cccc(C#N)c1 ZINC000248942324 377432810 /nfs/dbraw/zinc/43/28/10/377432810.db2.gz OFOIFPGGWVAUCC-RDTXWAMCSA-N 0 2 294.402 3.289 10 30 CGEELN N#Cc1cc(Br)c(-c2ccc(F)cc2)[nH]c1=O ZINC000584632217 346699238 /nfs/dbraw/zinc/69/92/38/346699238.db2.gz GBZIATYUFWHPOG-UHFFFAOYSA-N 0 2 293.095 3.227 10 30 CGEELN Cc1csc(C(C#N)C(=O)Cc2ccc3c(c2)CCC3)n1 ZINC000048786609 640070058 /nfs/dbraw/zinc/07/00/58/640070058.db2.gz ICVNAUUZXNXMCN-HNNXBMFYSA-N 0 2 296.395 3.359 10 30 CGEELN Cc1csc([C@@H](C#N)C(=O)Cc2ccc3c(c2)CCC3)n1 ZINC000048786609 640070065 /nfs/dbraw/zinc/07/00/65/640070065.db2.gz ICVNAUUZXNXMCN-HNNXBMFYSA-N 0 2 296.395 3.359 10 30 CGEELN CC(=O)Nc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000095935901 185033380 /nfs/dbraw/zinc/03/33/80/185033380.db2.gz GUDJWVZERFHBAL-SXGWCWSVSA-N 0 2 299.286 3.009 10 30 CGEELN Cc1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)c(O)c1 ZINC000257351223 346399500 /nfs/dbraw/zinc/39/95/00/346399500.db2.gz CTCGXYRUNWUOOL-UHFFFAOYSA-N 0 2 272.260 3.065 10 30 CGEELN CN(C)c1ccc(C=Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000257352949 346400070 /nfs/dbraw/zinc/40/00/70/346400070.db2.gz OKSVVZUFNYVOMJ-UHFFFAOYSA-N 0 2 285.303 3.117 10 30 CGEELN O=C1CCCC(=O)C1C(=S)Nc1ccc(F)cc1 ZINC000584616673 346693649 /nfs/dbraw/zinc/69/36/49/346693649.db2.gz WHZOUDMQTGVDBU-UHFFFAOYSA-N 0 2 265.309 3.130 10 30 CGEELN CC[C@H](C)Sc1nnc(NN=C2CCCCC2)[nH]1 ZINC000020836528 171275421 /nfs/dbraw/zinc/27/54/21/171275421.db2.gz AMIGSZSJDXVNJK-VIFPVBQESA-N 0 2 267.402 3.427 10 30 CGEELN O=[N+]([O-])c1ccc(O)c(N=Cc2ccc(F)cc2)c1 ZINC000257351189 346399451 /nfs/dbraw/zinc/39/94/51/346399451.db2.gz CMYACRPUFKFTKK-UHFFFAOYSA-N 0 2 260.224 3.190 10 30 CGEELN N#Cc1ccccc1NC(=O)c1cc(Cl)ccc1O ZINC000019471912 170805338 /nfs/dbraw/zinc/80/53/38/170805338.db2.gz KFHWXTFTGQAWIT-UHFFFAOYSA-N 0 2 272.691 3.170 10 30 CGEELN Cc1csc(C(C#N)C(=O)Cc2cccc(F)c2)n1 ZINC000041521499 620565223 /nfs/dbraw/zinc/56/52/23/620565223.db2.gz QHAMTBJWMCKWTP-LBPRGKRZSA-N 0 2 274.320 3.010 10 30 CGEELN Cc1csc([C@@H](C#N)C(=O)Cc2cccc(F)c2)n1 ZINC000041521499 620565227 /nfs/dbraw/zinc/56/52/27/620565227.db2.gz QHAMTBJWMCKWTP-LBPRGKRZSA-N 0 2 274.320 3.010 10 30 CGEELN N#Cc1ccc(C(F)(F)F)c(O)c1C(F)(F)F ZINC000514261075 346635714 /nfs/dbraw/zinc/63/57/14/346635714.db2.gz LZFVWDQXRAZNIC-UHFFFAOYSA-N 0 2 255.117 3.301 10 30 CGEELN N#Cc1cc(C(F)(F)F)c(O)cc1Br ZINC000575691602 377966460 /nfs/dbraw/zinc/96/64/60/377966460.db2.gz NTNRNRYOOMEOIL-UHFFFAOYSA-N 0 2 266.016 3.045 10 30 CGEELN Cc1cc(C(=O)c2ccccc2)c(O)c(C#N)c1C ZINC000027869584 391953229 /nfs/dbraw/zinc/95/32/29/391953229.db2.gz LHBQDICNOPDVDC-UHFFFAOYSA-N 0 2 251.285 3.112 10 30 CGEELN CC(=O)c1cccc(N=Cc2cc([N+](=O)[O-])ccc2O)c1 ZINC000095938387 185035485 /nfs/dbraw/zinc/03/54/85/185035485.db2.gz BMYICMAFMUVJRK-SXGWCWSVSA-N 0 2 284.271 3.254 10 30 CGEELN O=[N+]([O-])c1ccc(O)c(/N=C/c2ccc(F)cc2)c1 ZINC000005513136 170106057 /nfs/dbraw/zinc/10/60/57/170106057.db2.gz CMYACRPUFKFTKK-OVCLIPMQSA-N 0 2 260.224 3.190 10 30 CGEELN C=C[C@@H](C)N1C(=S)N=NC1c1cccc(S)c1 ZINC000757130920 617753508 /nfs/dbraw/zinc/75/35/08/617753508.db2.gz MWPXRMFGISZMEN-MRVPVSSYSA-N 0 2 263.391 3.270 10 30 CGEELN Cc1csc(C(C#N)C(=O)Cc2ccc3c(c2)CCC3)n1 ZINC000048786611 640070538 /nfs/dbraw/zinc/07/05/38/640070538.db2.gz ICVNAUUZXNXMCN-OAHLLOKOSA-N 0 2 296.395 3.359 10 30 CGEELN Cc1csc([C@H](C#N)C(=O)Cc2ccc3c(c2)CCC3)n1 ZINC000048786611 640070543 /nfs/dbraw/zinc/07/05/43/640070543.db2.gz ICVNAUUZXNXMCN-OAHLLOKOSA-N 0 2 296.395 3.359 10 30 CGEELN