smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1Cl ZINC000001161632 132380474 /nfs/dbraw/zinc/38/04/74/132380474.db2.gz JGTMHRCMSRKDJE-FMDPHQNASA-N 0 2 356.765 3.464 50 10 FGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])s3)C2=O)c1 ZINC000001764027 132382478 /nfs/dbraw/zinc/38/24/78/132382478.db2.gz UMWKECNWLQGLGP-XYOKQWHBSA-N 0 2 373.346 3.172 50 10 FGCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)cc1 ZINC000004704469 493888643 /nfs/dbraw/zinc/88/86/43/493888643.db2.gz HNINHEABYGLJHI-GZTJUZNOSA-N 0 2 350.374 3.182 50 10 FGCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000013766316 494295193 /nfs/dbraw/zinc/29/51/93/494295193.db2.gz HASKGQOXFQNTOL-UVTDQMKNSA-N 0 2 371.190 3.116 50 10 FGCALN COC(=O)C=C1NN(c2ccccc2)C(O)=C1C(C)=Nc1ccccc1O ZINC000095115680 494960385 /nfs/dbraw/zinc/96/03/85/494960385.db2.gz LCFSGPWTOATKSF-CPNJWEJPSA-N 0 2 365.389 3.044 50 10 FGCALN CCCCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH+]1CCOCC1 ZINC000079481832 205638074 /nfs/dbraw/zinc/63/80/74/205638074.db2.gz ZYFZGGITYJDVGP-UHFFFAOYSA-N 0 2 351.830 3.327 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)cc1 ZINC000001194094 132381054 /nfs/dbraw/zinc/38/10/54/132381054.db2.gz FCDNMXZPTXNPNR-MDWZMJQESA-N 0 2 356.765 3.020 50 10 FGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc4ccccc4[nH]3)C2=O)c1 ZINC000004853850 493896526 /nfs/dbraw/zinc/89/65/26/493896526.db2.gz ALKZYWZUYXVGDP-GZTJUZNOSA-N 0 2 359.385 3.451 50 10 FGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3nc4ccccc4[nH]3)C2=O)cc1 ZINC000006786724 493979639 /nfs/dbraw/zinc/97/96/39/493979639.db2.gz ZXDQRVIFTMJPTM-RAXLEYEMSA-N 0 2 362.345 3.078 50 10 FGCALN Cc1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000009331995 494121210 /nfs/dbraw/zinc/12/12/10/494121210.db2.gz HJOPHTNMKGCBKQ-GZTJUZNOSA-N 0 2 359.385 3.451 50 10 FGCALN CCCC[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C(=O)[O-] ZINC000001891581 204022250 /nfs/dbraw/zinc/02/22/50/204022250.db2.gz KKAFURCHZPIDAB-INIZCTEOSA-N 0 2 359.422 3.110 50 10 FGCALN CC(C)[C@H]([NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)C(=O)[O-] ZINC000000942421 206142618 /nfs/dbraw/zinc/14/26/18/206142618.db2.gz YOCIUTZYUSFEOO-IBGZPJMESA-N 0 2 367.401 3.364 50 10 FGCALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C(=O)[O-])[C@@H](C)CC ZINC000002137303 206153164 /nfs/dbraw/zinc/15/31/64/206153164.db2.gz DGCSYLIWTOPBBP-KPZWWZAWSA-N 0 2 361.438 3.430 50 10 FGCALN O=C1/C(=C\c2cc([N+](=O)[O-])ccc2O)SC(=S)N1Cc1ccco1 ZINC000013756645 206305603 /nfs/dbraw/zinc/30/56/03/206305603.db2.gz WEEITMDTXSXAGR-NTUHNPAUSA-N 0 2 362.388 3.295 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000004703293 493887427 /nfs/dbraw/zinc/88/74/27/493887427.db2.gz CMRRMSLKAPWIIZ-LDADJPATSA-N 0 2 364.401 3.449 50 10 FGCALN COc1ccc(N=CC2C(=O)N(c3ccccc3)N=C2C)c([N+](=O)[O-])c1 ZINC000100316596 495064837 /nfs/dbraw/zinc/06/48/37/495064837.db2.gz QDYSIDDPNHOQJT-PTNGSMBKSA-N 0 2 352.350 3.322 50 10 FGCALN Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1c2nsnc2ccc1C ZINC000002906998 204066571 /nfs/dbraw/zinc/06/65/71/204066571.db2.gz LCPHBAIHKVRCTO-UHFFFAOYSA-N 0 2 364.408 3.017 50 10 FGCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1c[nH]nc1-c1ccc(Cl)cc1 ZINC000036386283 205013981 /nfs/dbraw/zinc/01/39/81/205013981.db2.gz ZPCYPQCDZJTKES-UHFFFAOYSA-N 0 2 372.768 3.274 50 10 FGCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Cl)cc2)C1=O ZINC000005648583 493938123 /nfs/dbraw/zinc/93/81/23/493938123.db2.gz SIERGSGYXUOJRN-UVTDQMKNSA-N 0 2 355.781 3.227 50 10 FGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(O)c3)C2=O)cc1 ZINC000008768710 494104769 /nfs/dbraw/zinc/10/47/69/494104769.db2.gz AWVLKCXLDZZVLI-ZROIWOOFSA-N 0 2 352.346 3.167 50 10 FGCALN Cc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)o1 ZINC000013774581 494296925 /nfs/dbraw/zinc/29/69/25/494296925.db2.gz AQIYQZHKPQPAKG-JYRVWZFOSA-N 0 2 364.279 3.273 50 10 FGCALN Cc1[nH]n(-c2ccccc2C)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1O ZINC000095470881 494978771 /nfs/dbraw/zinc/97/87/71/494978771.db2.gz HSZATCGZTJQAEY-GXDHUFHOSA-N 0 2 352.350 3.327 50 10 FGCALN COc1ccc([N+](=O)[O-])cc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000103877864 206236021 /nfs/dbraw/zinc/23/60/21/206236021.db2.gz XRXDBDILUUKGAS-RVDMUPIBSA-N 0 2 352.350 3.322 50 10 FGCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)c(C)c1 ZINC000100497099 132232905 /nfs/dbraw/zinc/23/29/05/132232905.db2.gz KQKTXESYNPOXEO-YBEGLDIGSA-N 0 2 367.380 3.330 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(Cl)c3)C2=O)cc1 ZINC000005601341 132258322 /nfs/dbraw/zinc/25/83/22/132258322.db2.gz SSDBTQDLSVAXNJ-XNTDXEJSSA-N 0 2 355.781 3.227 50 10 FGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(SC)cc3)C2=O)cc1 ZINC000000759604 132378346 /nfs/dbraw/zinc/37/83/46/132378346.db2.gz LKOCQTXNUZBNRL-LFIBNONCSA-N 0 2 368.414 3.084 50 10 FGCALN CC[C@H]([NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)C(=O)[O-] ZINC000000942763 493779391 /nfs/dbraw/zinc/77/93/91/493779391.db2.gz NVOQDHCNIATUHH-INIZCTEOSA-N 0 2 353.374 3.118 50 10 FGCALN O=C(Cc1ccc(Cl)cc1Cl)NCc1cc([N+](=O)[O-])ccc1O ZINC000034878926 494069121 /nfs/dbraw/zinc/06/91/21/494069121.db2.gz USKCDOPEEJYECE-UHFFFAOYSA-N 0 2 355.177 3.466 50 10 FGCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2c[nH]c3ccccc23)C1=O ZINC000008837523 494106330 /nfs/dbraw/zinc/10/63/30/494106330.db2.gz MKCZKJRFDCYZPU-UVTDQMKNSA-N 0 2 361.357 3.047 50 10 FGCALN CCCCCC[C@@H](C)NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000002416037 535001208 /nfs/dbraw/zinc/00/12/08/535001208.db2.gz PEPPBCYERXTTFF-OPCAMPFDSA-N 0 2 361.417 3.241 50 10 FGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000008769070 536184224 /nfs/dbraw/zinc/18/42/24/536184224.db2.gz MYZNEZJSXUKWQD-UKTHLTGXSA-N 0 2 355.306 3.257 50 10 FGCALN COc1cccc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000015658630 494364075 /nfs/dbraw/zinc/36/40/75/494364075.db2.gz FMHJIEZMUDPIGD-DHDCSXOGSA-N 0 2 362.307 3.175 50 10 FGCALN COc1ccc(NC(C)=O)cc1NC=C1C(C)=NN(c2ccccc2)C1=O ZINC000016045271 494375989 /nfs/dbraw/zinc/37/59/89/494375989.db2.gz SHDNBPXHRLWIQG-SFQUDFHCSA-N 0 2 364.405 3.372 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Cl)cc3)C2=O)cc1 ZINC000016662496 494399072 /nfs/dbraw/zinc/39/90/72/494399072.db2.gz OGGJPMROJYOUKB-GDNBJRDFSA-N 0 2 355.781 3.227 50 10 FGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc[nH]1 ZINC000017029413 494405929 /nfs/dbraw/zinc/40/59/29/494405929.db2.gz WTHGEZOCRXMSJQ-WQLSENKSSA-N 0 2 360.167 3.284 50 10 FGCALN CCCC(=O)N[C@H](c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002470705 204040819 /nfs/dbraw/zinc/04/08/19/204040819.db2.gz LJHWCRCDVDMSTC-INIZCTEOSA-N 0 2 355.350 3.447 50 10 FGCALN COc1ccc([C@H](NC(C)=O)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1 ZINC000004684851 204155130 /nfs/dbraw/zinc/15/51/30/204155130.db2.gz GISQJPACQMPEBB-KRWDZBQOSA-N 0 2 367.361 3.083 50 10 FGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(SC)cc3)C2=O)cc1 ZINC000004456504 204139753 /nfs/dbraw/zinc/13/97/53/204139753.db2.gz LKOCQTXNUZBNRL-WJDWOHSUSA-N 0 2 368.414 3.084 50 10 FGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccsc3)C2=O)c1 ZINC000008994809 494112037 /nfs/dbraw/zinc/11/20/37/494112037.db2.gz LFEGJJIJFWDABE-KPKJPENVSA-N 0 2 358.375 3.272 50 10 FGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)cc1 ZINC000019867775 494462718 /nfs/dbraw/zinc/46/27/18/494462718.db2.gz SMQMXPSEQZXSRS-BOPFTXTBSA-N 0 2 359.385 3.397 50 10 FGCALN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccco1 ZINC000037219709 205025249 /nfs/dbraw/zinc/02/52/49/205025249.db2.gz MJMOIXISPVWAFZ-QPEQYQDCSA-N 0 2 362.388 3.295 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNNc3ccccc3)C2=O)cc1C ZINC000005069478 132256104 /nfs/dbraw/zinc/25/61/04/132256104.db2.gz VXUOAQAHVIYFSJ-LFIBNONCSA-N 0 2 350.378 3.227 50 10 FGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc2ccccc2[nH]1 ZINC000002119684 132382540 /nfs/dbraw/zinc/38/25/40/132382540.db2.gz KEOWOXPHGZJGME-XNTDXEJSSA-N 0 2 365.776 3.488 50 10 FGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc([N+](=O)[O-])s2)C1=O ZINC000008971996 494110643 /nfs/dbraw/zinc/11/06/43/494110643.db2.gz BLJDWDQURUQETG-FLIBITNWSA-N 0 2 357.347 3.471 50 10 FGCALN Cc1ccc(C)c(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)c1 ZINC000009165470 494117238 /nfs/dbraw/zinc/11/72/38/494117238.db2.gz FAVDKQUYFPXSKF-MHWRWJLKSA-N 0 2 359.385 3.451 50 10 FGCALN CCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c1C ZINC000014010842 494300233 /nfs/dbraw/zinc/30/02/33/494300233.db2.gz MAJMHIUSDPRQGG-GZTJUZNOSA-N 0 2 365.433 3.408 50 10 FGCALN COc1ccccc1/C=C1\C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000000753077 536981772 /nfs/dbraw/zinc/98/17/72/536981772.db2.gz XSAGYPAQRKMSBU-LFIBNONCSA-N 0 2 364.401 3.287 50 10 FGCALN Nc1[nH]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1ccc2c(c1)OCO2 ZINC000101508574 209227315 /nfs/dbraw/zinc/22/73/15/209227315.db2.gz MBZAHYHAIOBKON-GHVJWSGMSA-N 0 2 374.360 3.416 50 10 FGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccccc3)C2=O)c1 ZINC000002979904 132384582 /nfs/dbraw/zinc/38/45/82/132384582.db2.gz JMSVRUNMSPXJSZ-XMHGGMMESA-N 0 2 371.396 3.452 50 10 FGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C)cc3)C2=O)cc1 ZINC000004673182 132387085 /nfs/dbraw/zinc/38/70/85/132387085.db2.gz IRAUPSQVGGPMCQ-ATVHPVEESA-N 0 2 350.374 3.060 50 10 FGCALN Cc1ccc2nsnc2c1S(=O)(=O)Nc1cccc2cccnc21 ZINC000000810550 493773801 /nfs/dbraw/zinc/77/38/01/493773801.db2.gz WWOSUMKIIWMTPX-UHFFFAOYSA-N 0 2 356.432 3.349 50 10 FGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)c1 ZINC000004704555 493888828 /nfs/dbraw/zinc/88/88/28/493888828.db2.gz YLHDBNHFGNMILQ-WOJGMQOQSA-N 0 2 364.401 3.287 50 10 FGCALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000005048100 493910682 /nfs/dbraw/zinc/91/06/82/493910682.db2.gz JHEQIHIAKPKIIW-UHFFFAOYSA-N 0 2 363.178 3.408 50 10 FGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)c1 ZINC000013616201 494290511 /nfs/dbraw/zinc/29/05/11/494290511.db2.gz SMSYWNMQZNOHOQ-MHWRWJLKSA-N 0 2 370.792 3.323 50 10 FGCALN Cc1ccc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1[N+](=O)[O-] ZINC000033314199 209856986 /nfs/dbraw/zinc/85/69/86/209856986.db2.gz FLQWJLYXHSNASZ-ZSOIEALJSA-N 0 2 357.753 3.018 50 10 FGCALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cccc(C)n1 ZINC000100423372 209213094 /nfs/dbraw/zinc/21/30/94/209213094.db2.gz KIVDVIDRAARRMX-RGEXLXHISA-N 0 2 364.405 3.042 50 10 FGCALN CCCC[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C(=O)[O-] ZINC000001891583 206897844 /nfs/dbraw/zinc/89/78/44/206897844.db2.gz KKAFURCHZPIDAB-MRXNPFEDSA-N 0 2 359.422 3.110 50 10 FGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(Cl)s1 ZINC000005768674 132830037 /nfs/dbraw/zinc/83/00/37/132830037.db2.gz CBTFHPQKIMQSHK-XFFZJAGNSA-N 0 2 350.758 3.207 50 10 FGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=CN[C@H](C)c3ccccc3)C2=O)c1 ZINC000005734540 493941201 /nfs/dbraw/zinc/94/12/01/493941201.db2.gz IJUILNXQTVEIIV-PWDRBQJJSA-N 0 2 363.417 3.121 50 10 FGCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2nc3ccccc3[nH]2)C1=O ZINC000006786961 493979940 /nfs/dbraw/zinc/97/99/40/493979940.db2.gz VULXYQRTZKWVNU-KHPPLWFESA-N 0 2 362.345 3.078 50 10 FGCALN COc1ccc(-c2coc3c(ccc([O-])c3C[NH+]3CCOCC3)c2=O)cc1 ZINC000020358912 494470784 /nfs/dbraw/zinc/47/07/84/494470784.db2.gz GEHIPOAVHKIQSD-UHFFFAOYSA-N 0 2 367.401 3.006 50 10 FGCALN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000103732683 570852341 /nfs/dbraw/zinc/85/23/41/570852341.db2.gz IGZCCSASSSUXHQ-GXDHUFHOSA-N 0 2 355.781 3.227 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Cl)cc3)C2=O)cc1 ZINC000095108944 132206513 /nfs/dbraw/zinc/20/65/13/132206513.db2.gz OGGJPMROJYOUKB-XNTDXEJSSA-N 0 2 355.781 3.227 50 10 FGCALN CCCCCC[C@H](C)NC=C1C(=O)NC(=O)N(c2cccc(F)c2)C1=O ZINC000005865407 493944592 /nfs/dbraw/zinc/94/45/92/493944592.db2.gz PFPPIYJPJKWPHV-WIOAZZGGSA-N 0 2 361.417 3.241 50 10 FGCALN O=C(NN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccco1 ZINC000033340387 494058861 /nfs/dbraw/zinc/05/88/61/494058861.db2.gz HQQFAKOQLHGQBF-NDUUIVGLSA-N 0 2 356.428 3.382 50 10 FGCALN Cc1ccc(N2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000005173455 207086445 /nfs/dbraw/zinc/08/64/45/207086445.db2.gz WCLLWMWXCUGTAA-ZSOIEALJSA-N 0 2 357.753 3.018 50 10 FGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)c1 ZINC000013569988 494289502 /nfs/dbraw/zinc/28/95/02/494289502.db2.gz ISNFYXYOUWULBN-WOJGMQOQSA-N 0 2 373.412 3.462 50 10 FGCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1ccc(O)c(Cl)c1 ZINC000017045061 494405986 /nfs/dbraw/zinc/40/59/86/494405986.db2.gz XTIAERWYDGPRBL-SDQBBNPISA-N 0 2 360.728 3.056 50 10 FGCALN O=S(=O)(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccccc1 ZINC000028248914 507716453 /nfs/dbraw/zinc/71/64/53/507716453.db2.gz PUBHXKBCTZMEPI-UHFFFAOYSA-N 0 2 374.443 3.382 50 10 FGCALN Cc1cccc(N2NC(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)c1 ZINC000004865679 207057786 /nfs/dbraw/zinc/05/77/86/207057786.db2.gz SRXUSSWEFVZNPJ-JYRVWZFOSA-N 0 2 357.753 3.018 50 10 FGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccccc1 ZINC000001225729 132381281 /nfs/dbraw/zinc/38/12/81/132381281.db2.gz QXWVHLZNGSHUEK-GXDHUFHOSA-N 0 2 371.190 3.116 50 10 FGCALN CCC(=O)N[C@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002921273 493825704 /nfs/dbraw/zinc/82/57/04/493825704.db2.gz FSEGXKIBKVPCRY-QGZVFWFLSA-N 0 2 351.362 3.464 50 10 FGCALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=CNN1CCCCC1 ZINC000008836488 494106281 /nfs/dbraw/zinc/10/62/81/494106281.db2.gz JEBCXHYMRBTTIJ-SSZFMOIBSA-N 0 2 364.405 3.137 50 10 FGCALN CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000015012444 494334179 /nfs/dbraw/zinc/33/41/79/494334179.db2.gz UCNCSJNMHPQLIN-ATVHPVEESA-N 0 2 350.374 3.060 50 10 FGCALN COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000016511506 494393503 /nfs/dbraw/zinc/39/35/03/494393503.db2.gz WBKADJDGQGGXCC-GXDHUFHOSA-N 0 2 356.765 3.015 50 10 FGCALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](CC(C)C)C(=O)[O-] ZINC000002216500 263144826 /nfs/dbraw/zinc/14/48/26/263144826.db2.gz QEKIVQJVRWDTOQ-INIZCTEOSA-N 0 2 361.438 3.430 50 10 FGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000004121688 493865474 /nfs/dbraw/zinc/86/54/74/493865474.db2.gz NQOMVZDEJIEGTF-LCYFTJDESA-N 0 2 356.765 3.015 50 10 FGCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1ccc(O)c(Cl)c1 ZINC000034234770 494065728 /nfs/dbraw/zinc/06/57/28/494065728.db2.gz WZKSRVSOUBFNGD-GHXNOFRVSA-N 0 2 358.737 3.258 50 10 FGCALN CCn1c(C)cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1C ZINC000017207695 494410882 /nfs/dbraw/zinc/41/08/82/494410882.db2.gz KAEJZDCMKCOSRP-BOPFTXTBSA-N 0 2 367.405 3.004 50 10 FGCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c1 ZINC000001174119 537078089 /nfs/dbraw/zinc/07/80/89/537078089.db2.gz QEOIFJQTJGDBPI-JLHYYAGUSA-N 0 2 356.765 3.015 50 10 FGCALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1Cl ZINC000097963988 209200774 /nfs/dbraw/zinc/20/07/74/209200774.db2.gz OQHJWEZZFRTYKK-IWKHNONTSA-N 0 2 355.785 3.289 50 10 FGCALN COc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc([N+](=O)[O-])c1O ZINC000035305169 208121835 /nfs/dbraw/zinc/12/18/35/208121835.db2.gz XBTFLDWDXOUUKS-ZROIWOOFSA-N 0 2 356.359 3.370 50 10 FGCALN CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1 ZINC000001171467 132380724 /nfs/dbraw/zinc/38/07/24/132380724.db2.gz NAUQVFKPWVVWBO-LDADJPATSA-N 0 2 364.401 3.369 50 10 FGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000006224384 493955572 /nfs/dbraw/zinc/95/55/72/493955572.db2.gz FVFNCUQRDPXSBE-ZROIWOOFSA-N 0 2 359.744 3.058 50 10 FGCALN Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3F)C2=O)o1 ZINC000012625433 494248152 /nfs/dbraw/zinc/24/81/52/494248152.db2.gz HFPWOYUBUIBWLZ-JYRVWZFOSA-N 0 2 362.407 3.273 50 10 FGCALN COc1ccc(OC)c(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c1 ZINC000017028527 494405746 /nfs/dbraw/zinc/40/57/46/494405746.db2.gz ZOSCTIDVCDIABT-RVDMUPIBSA-N 0 2 352.346 3.211 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)cc1 ZINC000000830926 132378879 /nfs/dbraw/zinc/37/88/79/132378879.db2.gz NDSICHXFZRJWLE-GZTJUZNOSA-N 0 2 359.385 3.153 50 10 FGCALN CSc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000001185482 132380808 /nfs/dbraw/zinc/38/08/08/132380808.db2.gz RORAQTQXGKVNRY-XNTDXEJSSA-N 0 2 356.378 3.214 50 10 FGCALN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)o1 ZINC000001214906 132381171 /nfs/dbraw/zinc/38/11/71/132381171.db2.gz LCFKJAOKJBLEEX-FOWTUZBSSA-N 0 2 367.405 3.101 50 10 FGCALN COc1cc(O)c([C@H]2CC(c3cccs3)=NN2C(C)=O)cc1[N+](=O)[O-] ZINC000253426782 497333759 /nfs/dbraw/zinc/33/37/59/497333759.db2.gz IZCZERPXNZKXEL-GFCCVEGCSA-N 0 2 361.379 3.068 50 10 FGCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(F)c(Br)c1 ZINC000001202396 695536033 /nfs/dbraw/zinc/53/60/33/695536033.db2.gz XAGURJLNHRCVEU-XYOKQWHBSA-N 0 2 361.170 3.050 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(Cl)c3)C2=O)cc1 ZINC000104690278 132238091 /nfs/dbraw/zinc/23/80/91/132238091.db2.gz SSDBTQDLSVAXNJ-GDNBJRDFSA-N 0 2 355.781 3.227 50 10 FGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(O)c(O)c1 ZINC000001297330 132252683 /nfs/dbraw/zinc/25/26/83/132252683.db2.gz DCBWSCLMCVJGBP-KPKJPENVSA-N 0 2 358.737 3.258 50 10 FGCALN Cc1nc2cc(F)ccc2cc1C(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000032856014 494022004 /nfs/dbraw/zinc/02/20/04/494022004.db2.gz OOJIREFJFWRNKX-UHFFFAOYSA-N 0 2 355.325 3.226 50 10 FGCALN CCCCS(CCCC)=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000013774561 494296396 /nfs/dbraw/zinc/29/63/96/494296396.db2.gz ADFBWGXIIFIZHF-UHFFFAOYSA-N 0 2 366.458 3.450 50 10 FGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(C)c3ccccc23)C1=O ZINC000000705263 525221805 /nfs/dbraw/zinc/22/18/05/525221805.db2.gz PBQBRCZQEZICCW-LFIBNONCSA-N 0 2 359.385 3.153 50 10 FGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)o3)C2=O)c1 ZINC000001213722 132381180 /nfs/dbraw/zinc/38/11/80/132381180.db2.gz YQWUNMSEPWQPSR-XNTDXEJSSA-N 0 2 353.378 3.469 50 10 FGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1cnn(-c2ccccc2)c1 ZINC000002852222 132384117 /nfs/dbraw/zinc/38/41/17/132384117.db2.gz JBMDIGWMBKICFO-GZTJUZNOSA-N 0 2 358.357 3.379 50 10 FGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(F)c1 ZINC000002892776 132384363 /nfs/dbraw/zinc/38/43/63/132384363.db2.gz XEBIAUOTDYPZLM-ZROIWOOFSA-N 0 2 359.744 3.058 50 10 FGCALN O=C1NC(=S)S/C1=C/c1cc(Br)cc(Cl)c1O ZINC000003027605 493829272 /nfs/dbraw/zinc/82/92/72/493829272.db2.gz UCJRZERBHWQWEO-FARCUNLSSA-N 0 2 350.646 3.297 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(F)c3)C2=O)cc1C ZINC000005647444 493938199 /nfs/dbraw/zinc/93/81/99/493938199.db2.gz ZKHSRFDZRNNCLB-MHWRWJLKSA-N 0 2 353.353 3.021 50 10 FGCALN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccc(O)cc1 ZINC000036358086 494090160 /nfs/dbraw/zinc/09/01/60/494090160.db2.gz LDGZMPYXUMHGNT-UHFFFAOYSA-N 0 2 361.398 3.135 50 10 FGCALN CCCC[C@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-] ZINC000011865497 494194773 /nfs/dbraw/zinc/19/47/73/494194773.db2.gz YTWACHHBSSXCNS-INIZCTEOSA-N 0 2 355.390 3.385 50 10 FGCALN CCCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000015836090 494369684 /nfs/dbraw/zinc/36/96/84/494369684.db2.gz HOWSAFZDCQSOSJ-OWBHPGMISA-N 0 2 368.364 3.281 50 10 FGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)c1 ZINC000000843283 132251813 /nfs/dbraw/zinc/25/18/13/132251813.db2.gz SMSYWNMQZNOHOQ-YBEGLDIGSA-N 0 2 370.792 3.323 50 10 FGCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000001201795 132381059 /nfs/dbraw/zinc/38/10/59/132381059.db2.gz UCNCSJNMHPQLIN-SFQUDFHCSA-N 0 2 350.374 3.060 50 10 FGCALN CCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000004701967 493887792 /nfs/dbraw/zinc/88/77/92/493887792.db2.gz YTTCNMUJRHWHQV-QINSGFPZSA-N 0 2 368.364 3.281 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)cc1C ZINC000013551413 494289290 /nfs/dbraw/zinc/28/92/90/494289290.db2.gz LUAPMMLSCLAOBR-LICLKQGHSA-N 0 2 359.385 3.451 50 10 FGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)C)cc3)C2=O)c1 ZINC000001197257 132381020 /nfs/dbraw/zinc/38/10/20/132381020.db2.gz YDJBGTCOKFOKEI-WQRHYEAKSA-N 0 2 364.401 3.485 50 10 FGCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1C ZINC000001220821 132381132 /nfs/dbraw/zinc/38/11/32/132381132.db2.gz WHCXRDQUDCUIBE-LICLKQGHSA-N 0 2 351.406 3.130 50 10 FGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000001225771 132381254 /nfs/dbraw/zinc/38/12/54/132381254.db2.gz RFCHMOZFWRTZOP-XNTDXEJSSA-N 0 2 356.765 3.015 50 10 FGCALN CC(C)C(=O)N[C@H](c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004140299 493866153 /nfs/dbraw/zinc/86/61/53/493866153.db2.gz YXSQDCUYDOWPHY-HNNXBMFYSA-N 0 2 355.350 3.303 50 10 FGCALN Cc1cc(NS(=O)(=O)c2cccc3nonc32)ccc1Br ZINC000014256622 211089500 /nfs/dbraw/zinc/08/95/00/211089500.db2.gz CTDDBQZEOIZGHO-UHFFFAOYSA-N 0 2 368.212 3.095 50 10 FGCALN COc1ccc(/C=C2\C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000059475179 221126866 /nfs/dbraw/zinc/12/68/66/221126866.db2.gz ABPQACATGYGFCJ-OQLLNIDSSA-N 0 2 362.307 3.175 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)c(C)c1 ZINC000001175448 132380763 /nfs/dbraw/zinc/38/07/63/132380763.db2.gz ZNBBVIDYABDHCO-MDWZMJQESA-N 0 2 370.792 3.329 50 10 FGCALN Cc1ccc(C)c(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)c1 ZINC000013039592 494277551 /nfs/dbraw/zinc/27/75/51/494277551.db2.gz FAVDKQUYFPXSKF-YBEGLDIGSA-N 0 2 359.385 3.451 50 10 FGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(OC)c1 ZINC000009087694 210250368 /nfs/dbraw/zinc/25/03/68/210250368.db2.gz CSHOXPAZXUQLHP-UKTHLTGXSA-N 0 2 370.336 3.350 50 10 FGCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1cccs1 ZINC000004700952 132255222 /nfs/dbraw/zinc/25/52/22/132255222.db2.gz IDBKNYXUOQOMBL-WQLSENKSSA-N 0 2 366.320 3.433 50 10 FGCALN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000002892812 132384369 /nfs/dbraw/zinc/38/43/69/132384369.db2.gz JVMKAJBLDDXWJR-BENRWUELSA-N 0 2 355.781 3.227 50 10 FGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(F)cc1 ZINC000005649348 132829404 /nfs/dbraw/zinc/82/94/04/132829404.db2.gz IFKNKINTTNGDLY-ZROIWOOFSA-N 0 2 359.744 3.058 50 10 FGCALN COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000014011088 494300109 /nfs/dbraw/zinc/30/01/09/494300109.db2.gz LYEYBSVNDFVEIX-GDNBJRDFSA-N 0 2 356.765 3.015 50 10 FGCALN COc1ccc(/C=C2\C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1C ZINC000226095362 497080783 /nfs/dbraw/zinc/08/07/83/497080783.db2.gz BFRGOKOTFKLBGF-MDWZMJQESA-N 0 2 360.772 3.258 50 10 FGCALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1O ZINC000016160786 211156480 /nfs/dbraw/zinc/15/64/80/211156480.db2.gz KNDAJOHWHLGTNB-ZROIWOOFSA-N 0 2 356.313 3.158 50 10 FGCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(F)cc1 ZINC000015724162 211139422 /nfs/dbraw/zinc/13/94/22/211139422.db2.gz UXTQDDPMWCKPPN-ZROIWOOFSA-N 0 2 361.170 3.050 50 10 FGCALN COc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000001084629 210314285 /nfs/dbraw/zinc/31/42/85/210314285.db2.gz MOORPLHGYGULKX-MDWZMJQESA-N 0 2 363.200 3.463 50 10 FGCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)cc1 ZINC000005061614 132256154 /nfs/dbraw/zinc/25/61/54/132256154.db2.gz LGUHQIXMQAYHIN-BOPFTXTBSA-N 0 2 350.374 3.182 50 10 FGCALN CCn1c(C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1C ZINC000004544563 493881297 /nfs/dbraw/zinc/88/12/97/493881297.db2.gz RVOKMCOVOYWIFB-YBEGLDIGSA-N 0 2 371.824 3.445 50 10 FGCALN COc1ccc(Cl)cc1/C=C1/C(=O)NN(c2cccc(Cl)c2)C1=O ZINC000013838366 211062070 /nfs/dbraw/zinc/06/20/70/211062070.db2.gz RLECPDIMUABTJV-ZSOIEALJSA-N 0 2 363.200 3.463 50 10 FGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])s3)C2=O)c1 ZINC000001192811 132380949 /nfs/dbraw/zinc/38/09/49/132380949.db2.gz XKIBKZPVRBDVRU-XYOKQWHBSA-N 0 2 357.347 3.471 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3O)C2=O)cc1 ZINC000006212425 493955331 /nfs/dbraw/zinc/95/53/31/493955331.db2.gz NIDVNKUYNQFOFK-NTEUORMPSA-N 0 2 356.765 3.020 50 10 FGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1O ZINC000009013349 494111726 /nfs/dbraw/zinc/11/17/26/494111726.db2.gz AXFUKJKINBWGDR-MDWZMJQESA-N 0 2 356.309 3.047 50 10 FGCALN CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000014011085 494300382 /nfs/dbraw/zinc/30/03/82/494300382.db2.gz NSJLEMBWTUEBMK-WJDWOHSUSA-N 0 2 370.792 3.405 50 10 FGCALN CN(C)C(=O)N[C@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684884 219595189 /nfs/dbraw/zinc/59/51/89/219595189.db2.gz VTVQJSLLZFZDJG-MRXNPFEDSA-N 0 2 366.377 3.209 50 10 FGCALN CCCCCCc1c(C)c2ccc(O)c(C[NH2+][C@H](C)C(=O)[O-])c2oc1=O ZINC000016031070 220175921 /nfs/dbraw/zinc/17/59/21/220175921.db2.gz WQBHXMNVRLHENQ-CYBMUJFWSA-N 0 2 361.438 3.493 50 10 FGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)c1 ZINC000001220802 132381165 /nfs/dbraw/zinc/38/11/65/132381165.db2.gz ZRJRUKFROXUCSD-MDWZMJQESA-N 0 2 356.765 3.020 50 10 FGCALN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000002892804 132384317 /nfs/dbraw/zinc/38/43/17/132384317.db2.gz IVQHGCGFYRJJML-RAXLEYEMSA-N 0 2 355.781 3.227 50 10 FGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1C ZINC000005090967 493913824 /nfs/dbraw/zinc/91/38/24/493913824.db2.gz ISTSIPNBRAQSCX-GZTJUZNOSA-N 0 2 364.401 3.287 50 10 FGCALN O=C(NN1C(=O)/C(=C/C=C\c2ccccc2)SC1=S)c1ccco1 ZINC000033340385 494059299 /nfs/dbraw/zinc/05/92/99/494059299.db2.gz HQQFAKOQLHGQBF-KYDKPVRDSA-N 0 2 356.428 3.382 50 10 FGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000100986922 132233560 /nfs/dbraw/zinc/23/35/60/132233560.db2.gz AVLOCAXNHBHVCP-ZROIWOOFSA-N 0 2 359.744 3.058 50 10 FGCALN COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000001195012 132380957 /nfs/dbraw/zinc/38/09/57/132380957.db2.gz USLXOBUSQMRNPT-XNTDXEJSSA-N 0 2 370.792 3.323 50 10 FGCALN COc1ccc(NC(=O)c2ccc3c(c2O)C(=O)c2ccccc2C3=O)cc1 ZINC000004535876 493881664 /nfs/dbraw/zinc/88/16/64/493881664.db2.gz IMENXEDJLBWHSG-UHFFFAOYSA-N 0 2 373.364 3.429 50 10 FGCALN COc1cccc(NC(=O)c2ccc3c(c2O)C(=O)c2ccccc2C3=O)c1 ZINC000005044197 493909959 /nfs/dbraw/zinc/90/99/59/493909959.db2.gz OWPPDEMVLAJCQB-UHFFFAOYSA-N 0 2 373.364 3.429 50 10 FGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc2ccccc2c1 ZINC000005741055 493941390 /nfs/dbraw/zinc/94/13/90/493941390.db2.gz ZZOWBZCJTFMIAN-AQTBWJFISA-N 0 2 357.369 3.419 50 10 FGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3C(C)(C)C)C2=O)c1 ZINC000032122971 493975767 /nfs/dbraw/zinc/97/57/67/493975767.db2.gz YANSUBMIEBJALF-VBKFSLOCSA-N 0 2 351.406 3.218 50 10 FGCALN CCCCN1CCc2cc(C=C3C(=O)NC(=O)N(OCC)C3=O)ccc21 ZINC000008741462 494102897 /nfs/dbraw/zinc/10/28/97/494102897.db2.gz RVWLLRVHBKOSBB-NTCAYCPXSA-N 0 2 357.410 3.103 50 10 FGCALN COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000001202156 536981785 /nfs/dbraw/zinc/98/17/85/536981785.db2.gz VOWCKUCZBZRUBC-SFQUDFHCSA-N 0 2 364.401 3.485 50 10 FGCALN O=S(=O)(Nc1ccccc1N1CCCCC1)c1cccc2nonc21 ZINC000001033917 132379638 /nfs/dbraw/zinc/37/96/38/132379638.db2.gz WSQVRYZXWSCXHT-UHFFFAOYSA-N 0 2 358.423 3.014 50 10 FGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccccc2)C1=O ZINC000001170299 132380627 /nfs/dbraw/zinc/38/06/27/132380627.db2.gz JECSQJBXFIBASP-NBVRZTHBSA-N 0 2 371.396 3.452 50 10 FGCALN COc1cc([N+](=O)[O-])ccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000100031707 222232879 /nfs/dbraw/zinc/23/28/79/222232879.db2.gz INLSQRQXBZRBMV-RVDMUPIBSA-N 0 2 352.350 3.322 50 10 FGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccccc3)C2=O)c1 ZINC000004703283 493888122 /nfs/dbraw/zinc/88/81/22/493888122.db2.gz JMSVRUNMSPXJSZ-RGEXLXHISA-N 0 2 371.396 3.452 50 10 FGCALN Cc1ccc2nc(C)c(C(=O)NCc3cc([N+](=O)[O-])ccc3O)cc2c1 ZINC000032854924 494021697 /nfs/dbraw/zinc/02/16/97/494021697.db2.gz IXBLMEXDHJNUPR-UHFFFAOYSA-N 0 2 351.362 3.395 50 10 FGCALN COc1cc(O)c([C@@H]2CC(c3cccs3)=NN2C(C)=O)cc1[N+](=O)[O-] ZINC000253426839 497333638 /nfs/dbraw/zinc/33/36/38/497333638.db2.gz IZCZERPXNZKXEL-LBPRGKRZSA-N 0 2 361.379 3.068 50 10 FGCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000100071290 132232066 /nfs/dbraw/zinc/23/20/66/132232066.db2.gz QOLXMINZPJBCKT-WJDWOHSUSA-N 0 2 364.361 3.064 50 10 FGCALN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000100986924 132233637 /nfs/dbraw/zinc/23/36/37/132233637.db2.gz OXEUHVMKNZLQRS-ZROIWOOFSA-N 0 2 373.771 3.366 50 10 FGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Cl ZINC000013800483 494296957 /nfs/dbraw/zinc/29/69/57/494296957.db2.gz PXENVVPIVFUIOI-QPEQYQDCSA-N 0 2 374.755 3.154 50 10 FGCALN Nc1[nH]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1ccc2c(c1)OCO2 ZINC000334159051 497883655 /nfs/dbraw/zinc/88/36/55/497883655.db2.gz MBZAHYHAIOBKON-UHFFFAOYSA-N 0 2 374.360 3.416 50 10 FGCALN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000001233286 132381371 /nfs/dbraw/zinc/38/13/71/132381371.db2.gz BIEOQFVSIMNLLE-LFIBNONCSA-N 0 2 369.808 3.072 50 10 FGCALN COc1cc([C@@H]2CC(c3cccs3)=NN2C(C)=O)c(O)c([N+](=O)[O-])c1 ZINC000004393223 263332874 /nfs/dbraw/zinc/33/28/74/263332874.db2.gz BXDDFPUDDMZGHY-ZDUSSCGKSA-N 0 2 361.379 3.068 50 10 FGCALN Cc1ccccc1C=C1C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000004819369 493893939 /nfs/dbraw/zinc/89/39/39/493893939.db2.gz GXGLBDPVSQCXNT-XNTDXEJSSA-N 0 2 351.318 3.410 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNCCC3=CCCCC3)C2=O)cc1C ZINC000006199554 493953935 /nfs/dbraw/zinc/95/39/35/493953935.db2.gz RFWHKNDDAKMOOV-AQTBWJFISA-N 0 2 367.449 3.250 50 10 FGCALN COc1ccc(N2N=C(C)C(C=Nc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000101112624 570816520 /nfs/dbraw/zinc/81/65/20/570816520.db2.gz GHFYHSSCLZORAP-RVDMUPIBSA-N 0 2 352.350 3.322 50 10 FGCALN Cc1cccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c1 ZINC000006302245 493958375 /nfs/dbraw/zinc/95/83/75/493958375.db2.gz FQJCNSNHYMHQSQ-GDNBJRDFSA-N 0 2 355.781 3.227 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNNc3ccccc3)C2=O)cc1C ZINC000009358009 494121698 /nfs/dbraw/zinc/12/16/98/494121698.db2.gz VXUOAQAHVIYFSJ-WJDWOHSUSA-N 0 2 350.378 3.227 50 10 FGCALN COc1ccc(OC)c(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000017028106 494406033 /nfs/dbraw/zinc/40/60/33/494406033.db2.gz VQDVCBJFBHWGKY-XNTDXEJSSA-N 0 2 370.336 3.350 50 10 FGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1coc2ccccc2c1=O ZINC000020332190 494471130 /nfs/dbraw/zinc/47/11/30/494471130.db2.gz TVYQVRFFMXCNOC-GDNBJRDFSA-N 0 2 360.325 3.300 50 10 FGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000021670038 494503505 /nfs/dbraw/zinc/50/35/05/494503505.db2.gz XUXCCKKJHPZNBH-UVTDQMKNSA-N 0 2 352.346 3.211 50 10 FGCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNc1cccc(F)c1 ZINC000108154785 494653775 /nfs/dbraw/zinc/65/37/75/494653775.db2.gz OOHCPABTCKKSDE-XFXZXTDPSA-N 0 2 359.744 3.058 50 10 FGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1C ZINC000001186462 536597425 /nfs/dbraw/zinc/59/74/25/536597425.db2.gz OWBZORPCZXQIHU-GZTJUZNOSA-N 0 2 364.401 3.287 50 10 FGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc([N+](=O)[O-])s2)C1=O ZINC000001192565 695536097 /nfs/dbraw/zinc/53/60/97/695536097.db2.gz BLJDWDQURUQETG-DHZHZOJOSA-N 0 2 357.347 3.471 50 10 FGCALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1O ZINC000016292705 220182336 /nfs/dbraw/zinc/18/23/36/220182336.db2.gz GLSZLPLECBWXAM-GDNBJRDFSA-N 0 2 352.350 3.327 50 10 FGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1 ZINC000001181950 132380911 /nfs/dbraw/zinc/38/09/11/132380911.db2.gz GNQYJQHFXMPDHB-YRNVUSSQSA-N 0 2 361.697 3.348 50 10 FGCALN Cc1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000020841903 494481033 /nfs/dbraw/zinc/48/10/33/494481033.db2.gz HJOPHTNMKGCBKQ-BOPFTXTBSA-N 0 2 359.385 3.451 50 10 FGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1C ZINC000001214933 536598185 /nfs/dbraw/zinc/59/81/85/536598185.db2.gz FDQXSPUBWXTSTJ-XNTDXEJSSA-N 0 2 370.792 3.323 50 10 FGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(Cl)s1 ZINC000002783315 132384100 /nfs/dbraw/zinc/38/41/00/132384100.db2.gz CBTFHPQKIMQSHK-YRNVUSSQSA-N 0 2 350.758 3.207 50 10 FGCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)cc1 ZINC000000693135 519836802 /nfs/dbraw/zinc/83/68/02/519836802.db2.gz LGUHQIXMQAYHIN-GZTJUZNOSA-N 0 2 350.374 3.182 50 10 FGCALN CC[C@@H]([NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)C(=O)[O-] ZINC000000942764 203965450 /nfs/dbraw/zinc/96/54/50/203965450.db2.gz NVOQDHCNIATUHH-MRXNPFEDSA-N 0 2 353.374 3.118 50 10 FGCALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C(=O)[O-])[C@H](C)CC ZINC000002137304 204027169 /nfs/dbraw/zinc/02/71/69/204027169.db2.gz DGCSYLIWTOPBBP-XIKOKIGWSA-N 0 2 361.438 3.430 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(F)cc3)C2=O)cc1Cl ZINC000004471028 204139347 /nfs/dbraw/zinc/13/93/47/204139347.db2.gz GPKWWSRNHZNDTE-ZSOIEALJSA-N 0 2 358.756 3.454 50 10 FGCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/C=C\c1ccco1 ZINC000004471583 206177260 /nfs/dbraw/zinc/17/72/60/206177260.db2.gz WJGNCBWDZIHBJH-VMRLWCNDSA-N 0 2 359.179 3.060 50 10 FGCALN O=c1cc2oc3cc(O)c(O)cc3c(-c3ccc([N+](=O)[O-])o3)c-2cc1O ZINC000004905140 206185123 /nfs/dbraw/zinc/18/51/23/206185123.db2.gz RYDVPKWCZLLHER-UHFFFAOYSA-N 0 2 355.258 3.183 50 10 FGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1c[nH]c2ccccc12 ZINC000002288298 132383029 /nfs/dbraw/zinc/38/30/29/132383029.db2.gz LARUQYDQOXMOGQ-OQLLNIDSSA-N 0 2 365.776 3.488 50 10 FGCALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(Br)c1 ZINC000001023045 493782167 /nfs/dbraw/zinc/78/21/67/493782167.db2.gz RTEKNBYTRIEQPO-ZROIWOOFSA-N 0 2 361.170 3.050 50 10 FGCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1Br ZINC000014011136 494299791 /nfs/dbraw/zinc/29/97/91/494299791.db2.gz NJBUPUIATJXYRC-RAXLEYEMSA-N 0 2 371.190 3.116 50 10 FGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(Br)cc1 ZINC000017044270 494405853 /nfs/dbraw/zinc/40/58/53/494405853.db2.gz HASKGQOXFQNTOL-GXDHUFHOSA-N 0 2 371.190 3.320 50 10 FGCALN Cc1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000019772870 494460019 /nfs/dbraw/zinc/46/00/19/494460019.db2.gz FUPNPRPUQYWQEA-BOPFTXTBSA-N 0 2 359.385 3.451 50 10 FGCALN COc1cc([C@H]2CC(c3cccs3)=NN2C(C)=O)c(O)c([N+](=O)[O-])c1 ZINC000004393224 204137258 /nfs/dbraw/zinc/13/72/58/204137258.db2.gz BXDDFPUDDMZGHY-CYBMUJFWSA-N 0 2 361.379 3.068 50 10 FGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3Cl)C2=O)c1 ZINC000005648162 493938074 /nfs/dbraw/zinc/93/80/74/493938074.db2.gz SMSOHQYHOWVPPW-JLHYYAGUSA-N 0 2 355.781 3.227 50 10 FGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000016662453 494398875 /nfs/dbraw/zinc/39/88/75/494398875.db2.gz VXDGUNMXLWWKOI-XFXZXTDPSA-N 0 2 359.744 3.058 50 10 FGCALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\C=C\c1cccc([N+](=O)[O-])c1 ZINC000019720530 494458395 /nfs/dbraw/zinc/45/83/95/494458395.db2.gz FSUULLGJESJFBJ-QQDISNATSA-N 0 2 369.764 3.266 50 10 FGCALN Cc1ccc(N2NC(=O)/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000334163159 497884430 /nfs/dbraw/zinc/88/44/30/497884430.db2.gz MWBBTRMWICDTBR-JYRVWZFOSA-N 0 2 357.753 3.018 50 10 FGCALN Cc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1[N+](=O)[O-] ZINC000001151581 219381045 /nfs/dbraw/zinc/38/10/45/219381045.db2.gz FLQWJLYXHSNASZ-RIYZIHGNSA-N 0 2 357.753 3.018 50 10 FGCALN CCCC(=O)N[C@@H](c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002470702 204041554 /nfs/dbraw/zinc/04/15/54/204041554.db2.gz LJHWCRCDVDMSTC-MRXNPFEDSA-N 0 2 355.350 3.447 50 10 FGCALN Cc1cccc(NC=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c1 ZINC000100369311 132232719 /nfs/dbraw/zinc/23/27/19/132232719.db2.gz ZAPPTKCNVSFYAP-BOPFTXTBSA-N 0 2 363.417 3.499 50 10 FGCALN Cc1ccc(C)c(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)c1 ZINC000001175702 132380703 /nfs/dbraw/zinc/38/07/03/132380703.db2.gz QNNYCICXXFUTTR-MDWZMJQESA-N 0 2 370.792 3.329 50 10 FGCALN Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000002826205 132384004 /nfs/dbraw/zinc/38/40/04/132384004.db2.gz GQKUGCDZRKMXEL-GDNBJRDFSA-N 0 2 355.781 3.227 50 10 FGCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100044346 495062894 /nfs/dbraw/zinc/06/28/94/495062894.db2.gz BDDPTXUJAHRQKM-YBEGLDIGSA-N 0 2 367.321 3.222 50 10 FGCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccccc1Cl ZINC000002892915 132384235 /nfs/dbraw/zinc/38/42/35/132384235.db2.gz CJSZTINJBMYNRW-KTKRTIGZSA-N 0 2 359.744 3.058 50 10 FGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Cl ZINC000009164734 494117203 /nfs/dbraw/zinc/11/72/03/494117203.db2.gz PXENVVPIVFUIOI-NTUHNPAUSA-N 0 2 374.755 3.154 50 10 FGCALN COc1ccc([N+](=O)[O-])cc1N=CC1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000101114410 570816655 /nfs/dbraw/zinc/81/66/55/570816655.db2.gz FCCKHRAECDCVLZ-XNTDXEJSSA-N 0 2 370.340 3.461 50 10 FGCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\C=C\c1ccco1 ZINC000019851661 204710609 /nfs/dbraw/zinc/71/06/09/204710609.db2.gz WJGNCBWDZIHBJH-NQDFZQDQSA-N 0 2 359.179 3.060 50 10 FGCALN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000100106643 132232500 /nfs/dbraw/zinc/23/25/00/132232500.db2.gz JEQJDDFIAFJQER-UVTDQMKNSA-N 0 2 355.781 3.227 50 10 FGCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1cccs1 ZINC000001170405 132380667 /nfs/dbraw/zinc/38/06/67/132380667.db2.gz IDBKNYXUOQOMBL-XYOKQWHBSA-N 0 2 366.320 3.433 50 10 FGCALN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000002909370 132384351 /nfs/dbraw/zinc/38/43/51/132384351.db2.gz JEQJDDFIAFJQER-GXDHUFHOSA-N 0 2 355.781 3.227 50 10 FGCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)c(C)c1 ZINC000018154243 132885938 /nfs/dbraw/zinc/88/59/38/132885938.db2.gz KQKTXESYNPOXEO-MHWRWJLKSA-N 0 2 367.380 3.330 50 10 FGCALN CCCCCC[C@@H](C)NC=C1C(=O)NC(=O)N(c2cccc(F)c2)C1=O ZINC000002595734 535000759 /nfs/dbraw/zinc/00/07/59/535000759.db2.gz PFPPIYJPJKWPHV-OPCAMPFDSA-N 0 2 361.417 3.241 50 10 FGCALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C(=O)[O-])[C@@H](C)CC ZINC000002137301 206152854 /nfs/dbraw/zinc/15/28/54/206152854.db2.gz DGCSYLIWTOPBBP-SGTLLEGYSA-N 0 2 361.438 3.430 50 10 FGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)c1 ZINC000001214485 132381093 /nfs/dbraw/zinc/38/10/93/132381093.db2.gz BKGRDMNSHKXTPU-LICLKQGHSA-N 0 2 359.385 3.451 50 10 FGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)c1 ZINC000001206958 132381108 /nfs/dbraw/zinc/38/11/08/132381108.db2.gz VYYAFQIMXQHFML-LDADJPATSA-N 0 2 363.417 3.036 50 10 FGCALN Cc1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000004305519 132386644 /nfs/dbraw/zinc/38/66/44/132386644.db2.gz FMDCADFKVBMBAD-MHWRWJLKSA-N 0 2 363.348 3.282 50 10 FGCALN CCC(=O)N[C@@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002921269 204067989 /nfs/dbraw/zinc/06/79/89/204067989.db2.gz FSEGXKIBKVPCRY-KRWDZBQOSA-N 0 2 351.362 3.464 50 10 FGCALN COc1ccc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000005200433 204197338 /nfs/dbraw/zinc/19/73/38/204197338.db2.gz ABPQACATGYGFCJ-DHDCSXOGSA-N 0 2 362.307 3.175 50 10 FGCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)cc1 ZINC000009263179 204361398 /nfs/dbraw/zinc/36/13/98/204361398.db2.gz HNINHEABYGLJHI-BOPFTXTBSA-N 0 2 350.374 3.182 50 10 FGCALN CC(C)C[C@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-] ZINC000002090526 206153133 /nfs/dbraw/zinc/15/31/33/206153133.db2.gz AZGRIGAFRKZOIP-INIZCTEOSA-N 0 2 355.390 3.241 50 10 FGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(C)c1 ZINC000001180377 536597157 /nfs/dbraw/zinc/59/71/57/536597157.db2.gz MHTSRLKGFKVQSI-WOJGMQOQSA-N 0 2 364.401 3.287 50 10 FGCALN O=C1NC(=S)S/C1=C/c1cc(Cl)cc(Br)c1O ZINC000003027610 204074564 /nfs/dbraw/zinc/07/45/64/204074564.db2.gz PCXDHHTZCKUWJH-FARCUNLSSA-N 0 2 350.646 3.297 50 10 FGCALN Nc1cccc(NC=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)c1 ZINC000006277082 204243849 /nfs/dbraw/zinc/24/38/49/204243849.db2.gz JWESIOVEMXACPW-SFQUDFHCSA-N 0 2 372.384 3.001 50 10 FGCALN CC(C)[C@@H]([NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21)C(=O)[O-] ZINC000000942422 493779471 /nfs/dbraw/zinc/77/94/71/493779471.db2.gz YOCIUTZYUSFEOO-LJQANCHMSA-N 0 2 367.401 3.364 50 10 FGCALN CCN(CC)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)o1 ZINC000033323421 494058185 /nfs/dbraw/zinc/05/81/85/494058185.db2.gz LCFKJAOKJBLEEX-VBKFSLOCSA-N 0 2 367.405 3.305 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1Cl ZINC000015013092 494333881 /nfs/dbraw/zinc/33/38/81/494333881.db2.gz JGTMHRCMSRKDJE-UTGYAATFSA-N 0 2 356.765 3.464 50 10 FGCALN O=C1NC(=S)S/C1=C/c1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O ZINC000005773992 207116029 /nfs/dbraw/zinc/11/60/29/207116029.db2.gz PNGFBRVOYPBKLN-NTEUORMPSA-N 0 2 372.427 3.380 50 10 FGCALN CCCC[C@@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-] ZINC000011865496 207326225 /nfs/dbraw/zinc/32/62/25/207326225.db2.gz YTWACHHBSSXCNS-MRXNPFEDSA-N 0 2 355.390 3.385 50 10 FGCALN Cc1cccc(NC=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)c1 ZINC000002837223 132384126 /nfs/dbraw/zinc/38/41/26/132384126.db2.gz ZAPPTKCNVSFYAP-GZTJUZNOSA-N 0 2 363.417 3.499 50 10 FGCALN COc1ccccc1[C@@H](NC(C)=O)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684848 493886701 /nfs/dbraw/zinc/88/67/01/493886701.db2.gz JSRAGGGSNGZCQL-QGZVFWFLSA-N 0 2 367.361 3.083 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(C)C)cc3)C2=O)cc1 ZINC000015013029 494334193 /nfs/dbraw/zinc/33/41/93/494334193.db2.gz CMRRMSLKAPWIIZ-PDGQHHTCSA-N 0 2 364.401 3.449 50 10 FGCALN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000016667776 494399041 /nfs/dbraw/zinc/39/90/41/494399041.db2.gz LQQCMTBFJWDVOE-SDNWHVSQSA-N 0 2 369.808 3.072 50 10 FGCALN O=Cc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000000686968 493770196 /nfs/dbraw/zinc/77/01/96/493770196.db2.gz LMNWEDHNXYHLOH-NTUHNPAUSA-N 0 2 361.184 3.267 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CN[C@H](C)c3ccccc3)C2=O)cc1C ZINC000006131735 493953487 /nfs/dbraw/zinc/95/34/87/493953487.db2.gz KVTDSPBIYMMROZ-PWDRBQJJSA-N 0 2 363.417 3.121 50 10 FGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(OC)c1 ZINC000009013388 494111533 /nfs/dbraw/zinc/11/15/33/494111533.db2.gz YHMFAMJZLDXMAC-OQLLNIDSSA-N 0 2 370.336 3.350 50 10 FGCALN O=S(=O)(Nc1ccccc1OC(F)F)c1cccc2nsnc21 ZINC000019077956 494434501 /nfs/dbraw/zinc/43/45/01/494434501.db2.gz LZTSOSVWBIGVFP-UHFFFAOYSA-N 0 2 357.363 3.094 50 10 FGCALN CCOc1ccc(N=Nc2c(N)[nH]n3c2nc2c(c3=O)CCCC2)cc1 ZINC000334159041 497884394 /nfs/dbraw/zinc/88/43/94/497884394.db2.gz ZJGKYYGJYZCMBY-UHFFFAOYSA-N 0 2 352.398 3.298 50 10 FGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccccc1F ZINC000002892740 132384306 /nfs/dbraw/zinc/38/43/06/132384306.db2.gz XFOZDUUCNGWUNS-XFXZXTDPSA-N 0 2 359.744 3.058 50 10 FGCALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1Cl ZINC000101469878 209226458 /nfs/dbraw/zinc/22/64/58/209226458.db2.gz OQHJWEZZFRTYKK-WGLILOHCSA-N 0 2 355.785 3.289 50 10 FGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)c1 ZINC000008995207 132260619 /nfs/dbraw/zinc/26/06/19/132260619.db2.gz SAXIHYRQBAZXDF-LGMZDBLJSA-N 0 2 368.345 3.360 50 10 FGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1 ZINC000001192621 132380784 /nfs/dbraw/zinc/38/07/84/132380784.db2.gz OMIIVUNBBSGRFP-YRNVUSSQSA-N 0 2 361.697 3.348 50 10 FGCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cccn1-c1ccccc1 ZINC000009265507 132845095 /nfs/dbraw/zinc/84/50/95/132845095.db2.gz HURFLEWOPQUPAH-JXAWBTAJSA-N 0 2 357.369 3.144 50 10 FGCALN COc1ccccc1[C@H](NC(C)=O)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684847 493886779 /nfs/dbraw/zinc/88/67/79/493886779.db2.gz JSRAGGGSNGZCQL-KRWDZBQOSA-N 0 2 367.361 3.083 50 10 FGCALN O=S(=O)(Nc1ccccc1N1CCCCC1)c1cccc2nsnc21 ZINC000019077498 494435032 /nfs/dbraw/zinc/43/50/32/494435032.db2.gz UJCIRHKBQHNRSC-UHFFFAOYSA-N 0 2 374.491 3.482 50 10 FGCALN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100401511 132232831 /nfs/dbraw/zinc/23/28/31/132232831.db2.gz COXBYBLRDGVXPH-UVTDQMKNSA-N 0 2 355.781 3.227 50 10 FGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)C)cc3)C2=O)cc1 ZINC000001192490 132380806 /nfs/dbraw/zinc/38/08/06/132380806.db2.gz JNPNTPXTUWHBJF-LDADJPATSA-N 0 2 364.401 3.485 50 10 FGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])o3)C2=O)c1 ZINC000001215328 132381095 /nfs/dbraw/zinc/38/10/95/132381095.db2.gz MLFXQJNBFNQIMI-MDWZMJQESA-N 0 2 355.306 3.311 50 10 FGCALN O=C1N=C(N2CCOCC2)S/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000001237229 493790230 /nfs/dbraw/zinc/79/02/30/493790230.db2.gz PRXJNGXCSJOWMV-YRNVUSSQSA-N 0 2 359.234 3.002 50 10 FGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3C)C2=O)cc1 ZINC000005024268 493908691 /nfs/dbraw/zinc/90/86/91/493908691.db2.gz DCIRTPUHFBSFAI-ATVHPVEESA-N 0 2 350.374 3.060 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)cc1C ZINC000009350990 494122263 /nfs/dbraw/zinc/12/22/63/494122263.db2.gz NDKHXJDZESTRET-YBEGLDIGSA-N 0 2 353.353 3.021 50 10 FGCALN COc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl ZINC000013810603 494297112 /nfs/dbraw/zinc/29/71/12/494297112.db2.gz HEWZPKNYDOXVDC-GHXNOFRVSA-N 0 2 363.200 3.463 50 10 FGCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1O ZINC000001250590 535658444 /nfs/dbraw/zinc/65/84/44/535658444.db2.gz FLTUKBDHCRMNMV-FMIVXFBMSA-N 0 2 370.336 3.437 50 10 FGCALN COc1ccc([C@@H](NC(C)=O)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1 ZINC000004684852 493887016 /nfs/dbraw/zinc/88/70/16/493887016.db2.gz GISQJPACQMPEBB-QGZVFWFLSA-N 0 2 367.361 3.083 50 10 FGCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c1 ZINC000004704519 493889233 /nfs/dbraw/zinc/88/92/33/493889233.db2.gz AAVDBLWESGINDL-LDADJPATSA-N 0 2 364.401 3.485 50 10 FGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(N2CCCCC2)o1 ZINC000008738777 494102287 /nfs/dbraw/zinc/10/22/87/494102287.db2.gz OSEHRZOLUSOCJW-SSZFMOIBSA-N 0 2 365.389 3.141 50 10 FGCALN COc1ccc([N+](=O)[O-])cc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000013590195 494290551 /nfs/dbraw/zinc/29/05/51/494290551.db2.gz XRXDBDILUUKGAS-PTNGSMBKSA-N 0 2 352.350 3.322 50 10 FGCALN COc1ccccc1-c1coc2c(ccc([O-])c2C[NH+]2CCOCC2)c1=O ZINC000019571855 494449895 /nfs/dbraw/zinc/44/98/95/494449895.db2.gz LGCSEAKELVCXQB-UHFFFAOYSA-N 0 2 367.401 3.006 50 10 FGCALN COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000000752649 536982112 /nfs/dbraw/zinc/98/21/12/536982112.db2.gz WBKADJDGQGGXCC-UVTDQMKNSA-N 0 2 356.765 3.015 50 10 FGCALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C(=O)[O-])[C@H](C)CC ZINC000002137306 209393557 /nfs/dbraw/zinc/39/35/57/209393557.db2.gz DGCSYLIWTOPBBP-KZULUSFZSA-N 0 2 361.438 3.430 50 10 FGCALN CC(C)C(=O)N[C@@H](c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004140298 207003355 /nfs/dbraw/zinc/00/33/55/207003355.db2.gz YXSQDCUYDOWPHY-OAHLLOKOSA-N 0 2 355.350 3.303 50 10 FGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000100986889 132233480 /nfs/dbraw/zinc/23/34/80/132233480.db2.gz JFCSNNZKFJTESF-XFXZXTDPSA-N 0 2 359.744 3.058 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNCCC3=CCCCC3)C2=O)cc1C ZINC000101072174 132233645 /nfs/dbraw/zinc/23/36/45/132233645.db2.gz RFWHKNDDAKMOOV-QGOAFFKASA-N 0 2 367.449 3.250 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])s3)C2=O)cc1 ZINC000001192724 132380839 /nfs/dbraw/zinc/38/08/39/132380839.db2.gz KNKZYXQKHRQLIK-XYOKQWHBSA-N 0 2 357.347 3.471 50 10 FGCALN Cc1c(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c2ccccc2n1C ZINC000004649279 493885841 /nfs/dbraw/zinc/88/58/41/493885841.db2.gz JHLVJGHTXZTVRU-PDGQHHTCSA-N 0 2 373.412 3.462 50 10 FGCALN CC[C@@H](C)[C@@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-] ZINC000002100721 209393896 /nfs/dbraw/zinc/39/38/96/209393896.db2.gz JLWPTBYEBSJQOY-PIGZYNQJSA-N 0 2 355.390 3.241 50 10 FGCALN Cc1ccc2nc(C)cc(C(=O)NCc3cc([N+](=O)[O-])ccc3O)c2c1 ZINC000032972125 208061712 /nfs/dbraw/zinc/06/17/12/208061712.db2.gz WGSWTEHIURQHSP-UHFFFAOYSA-N 0 2 351.362 3.395 50 10 FGCALN COc1cccc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000001173483 132380673 /nfs/dbraw/zinc/38/06/73/132380673.db2.gz AONTVRJLQSGMPC-OQLLNIDSSA-N 0 2 367.317 3.110 50 10 FGCALN O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\C=C\c1ccco1 ZINC000015836390 220167437 /nfs/dbraw/zinc/16/74/37/220167437.db2.gz UGUVOIURXLEMCW-NTOUICHMSA-N 0 2 359.179 3.060 50 10 FGCALN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1Cc1cccnc1 ZINC000036158066 211656006 /nfs/dbraw/zinc/65/60/06/211656006.db2.gz GNDRCPVAALJCQC-AUWJEWJLSA-N 0 2 373.415 3.097 50 10 FGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3Cl)C2=O)c1 ZINC000100401430 132232847 /nfs/dbraw/zinc/23/28/47/132232847.db2.gz SMSOHQYHOWVPPW-RAXLEYEMSA-N 0 2 355.781 3.227 50 10 FGCALN CCOc1ccc(N=Nc2c(N)[nH]n3c2nc2c(c3=O)CCCC2)cc1 ZINC000004649608 493885371 /nfs/dbraw/zinc/88/53/71/493885371.db2.gz ZJGKYYGJYZCMBY-QURGRASLSA-N 0 2 352.398 3.298 50 10 FGCALN Cc1ccc(O)c(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)c1 ZINC000005961196 493947845 /nfs/dbraw/zinc/94/78/45/493947845.db2.gz GBZCTGRYVBSRIM-RZNTYIFUSA-N 0 2 363.200 3.469 50 10 FGCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1O ZINC000038160984 535658996 /nfs/dbraw/zinc/65/89/96/535658996.db2.gz SKTAGVOLVHXDAP-ZROIWOOFSA-N 0 2 368.345 3.003 50 10 FGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000001201670 536597127 /nfs/dbraw/zinc/59/71/27/536597127.db2.gz JOOBAUSKYKIOMX-LDADJPATSA-N 0 2 364.401 3.485 50 10 FGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000001233288 536598535 /nfs/dbraw/zinc/59/85/35/536598535.db2.gz RMFAKWGDVHOSGV-XNTDXEJSSA-N 0 2 356.765 3.015 50 10 FGCALN Cc1oc2c(ccc([O-])c2C[NH+]2CCOCC2)c(=O)c1-c1ccccc1 ZINC000020392284 210236537 /nfs/dbraw/zinc/23/65/37/210236537.db2.gz CLSISILCABZETM-UHFFFAOYSA-N 0 2 351.402 3.306 50 10 FGCALN COc1cc2cccnc2c(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000000821817 210275319 /nfs/dbraw/zinc/27/53/19/210275319.db2.gz KZWWEGJMYGYLRS-UHFFFAOYSA-N 0 2 372.431 3.049 50 10 FGCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=CNN3CCCCC3)C2=O)cc1 ZINC000006782275 493978584 /nfs/dbraw/zinc/97/85/84/493978584.db2.gz ZPGGTGJDLTUZBA-VBKFSLOCSA-N 0 2 356.426 3.108 50 10 FGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1O ZINC000013775011 494296724 /nfs/dbraw/zinc/29/67/24/494296724.db2.gz CQAOIUKPSORVEY-DHZHZOJOSA-N 0 2 356.309 3.047 50 10 FGCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4)coc32)CC1 ZINC000020395320 210237174 /nfs/dbraw/zinc/23/71/74/210237174.db2.gz RGEHECBQILDZLE-UHFFFAOYSA-N 0 2 364.445 3.303 50 10 FGCALN COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1cccc2nonc21 ZINC000014256413 211088278 /nfs/dbraw/zinc/08/82/78/211088278.db2.gz GKNAWYDOSPQPQI-UHFFFAOYSA-N 0 2 361.423 3.330 50 10 FGCALN CC[C@H](C)[C@@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-] ZINC000002100722 210380786 /nfs/dbraw/zinc/38/07/86/210380786.db2.gz JLWPTBYEBSJQOY-APPDUMDISA-N 0 2 355.390 3.241 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)c(C)c1 ZINC000002251036 132382919 /nfs/dbraw/zinc/38/29/19/132382919.db2.gz NJPHVZRHJPLRMK-SFQUDFHCSA-N 0 2 363.417 3.036 50 10 FGCALN COc1ccc(N=CC2C(=O)N(c3ccccc3)N=C2C)c([N+](=O)[O-])c1 ZINC000100316598 222241587 /nfs/dbraw/zinc/24/15/87/222241587.db2.gz QDYSIDDPNHOQJT-RVDMUPIBSA-N 0 2 352.350 3.322 50 10 FGCALN CC(=O)N[C@@H](c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684853 493886800 /nfs/dbraw/zinc/88/68/00/493886800.db2.gz VNUHGJFWJAIONI-KRWDZBQOSA-N 0 2 351.362 3.383 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=CN[C@@H](C)c3ccccc3)C2=O)cc1C ZINC000006131734 493953416 /nfs/dbraw/zinc/95/34/16/493953416.db2.gz KVTDSPBIYMMROZ-BRYHAGSVSA-N 0 2 363.417 3.121 50 10 FGCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/C=C/c1ccco1 ZINC000033334224 494059114 /nfs/dbraw/zinc/05/91/14/494059114.db2.gz WJGNCBWDZIHBJH-GSPDUGTFSA-N 0 2 359.179 3.060 50 10 FGCALN COc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000015822904 494369901 /nfs/dbraw/zinc/36/99/01/494369901.db2.gz IMNOQKSOVCNZEZ-XFXZXTDPSA-N 0 2 374.755 3.154 50 10 FGCALN CCCCCC[C@H](C)NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000002416039 535004253 /nfs/dbraw/zinc/00/42/53/535004253.db2.gz PEPPBCYERXTTFF-WIOAZZGGSA-N 0 2 361.417 3.241 50 10 FGCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1cccc2ccccc12 ZINC000001173402 132380715 /nfs/dbraw/zinc/38/07/15/132380715.db2.gz VZLRRACTUSPWHM-LDADJPATSA-N 0 2 358.353 3.212 50 10 FGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000001250584 132381574 /nfs/dbraw/zinc/38/15/74/132381574.db2.gz PTHKUDUHPWJYGZ-FMIVXFBMSA-N 0 2 370.336 3.350 50 10 FGCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc([N+](=O)[O-])s2)C1=O ZINC000001821304 132382414 /nfs/dbraw/zinc/38/24/14/132382414.db2.gz XIRKSALHAUKBGO-CSKARUKUSA-N 0 2 373.346 3.172 50 10 FGCALN CCCCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](CC(C)C)C(=O)[O-] ZINC000002216501 263144760 /nfs/dbraw/zinc/14/47/60/263144760.db2.gz QEKIVQJVRWDTOQ-MRXNPFEDSA-N 0 2 361.438 3.430 50 10 FGCALN Cc1cccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c1 ZINC000101350413 570819413 /nfs/dbraw/zinc/81/94/13/570819413.db2.gz FQJCNSNHYMHQSQ-XNTDXEJSSA-N 0 2 355.781 3.227 50 10 FGCALN CC(C)(C)n1nc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc1C1CC1 ZINC000048165164 570934991 /nfs/dbraw/zinc/93/49/91/570934991.db2.gz NTXNAXNFFVOPIL-UHFFFAOYSA-N 0 2 358.398 3.059 50 10 FGCALN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000006860976 493983602 /nfs/dbraw/zinc/98/36/02/493983602.db2.gz IGZCCSASSSUXHQ-UVTDQMKNSA-N 0 2 355.781 3.227 50 10 FGCALN CN(C)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000008995598 494111793 /nfs/dbraw/zinc/11/17/93/494111793.db2.gz YLXZWQBMQUKVDJ-LFIBNONCSA-N 0 2 353.353 3.398 50 10 FGCALN CCCCS(CCCC)=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000013765246 494295206 /nfs/dbraw/zinc/29/52/06/494295206.db2.gz SASZDIRTPKDBRU-UHFFFAOYSA-N 0 2 366.458 3.450 50 10 FGCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cccc(Br)c1 ZINC000013773888 494296553 /nfs/dbraw/zinc/29/65/53/494296553.db2.gz ULLUSRLWUGLJBY-UVTDQMKNSA-N 0 2 371.190 3.116 50 10 FGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3[N+](=O)[O-])C2=O)cc1 ZINC000000723696 210266303 /nfs/dbraw/zinc/26/63/03/210266303.db2.gz FXLKNNQWUAUHQO-GXDHUFHOSA-N 0 2 367.317 3.110 50 10 FGCALN COc1ccc(NC(C)=O)cc1NC=C1C(C)=NN(c2ccccc2)C1=O ZINC000102228543 570829745 /nfs/dbraw/zinc/82/97/45/570829745.db2.gz SHDNBPXHRLWIQG-ATVHPVEESA-N 0 2 364.405 3.372 50 10 FGCALN CN(C)c1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000008974431 132260593 /nfs/dbraw/zinc/26/05/93/132260593.db2.gz SDZGFBYJQDRCTJ-KAMYIIQDSA-N 0 2 353.353 3.398 50 10 FGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc([N+](=O)[O-])s3)C2=O)cc1 ZINC000001825417 132382400 /nfs/dbraw/zinc/38/24/00/132382400.db2.gz KFLJCZCQHOHEJD-XYOKQWHBSA-N 0 2 373.346 3.172 50 10 FGCALN CCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(N)cc2)c1=O ZINC000100502042 222244896 /nfs/dbraw/zinc/24/48/96/222244896.db2.gz REUFKMZHYKRDTD-UHFFFAOYSA-N 0 2 351.406 3.342 50 10 FGCALN CC[C@@H](C)[C@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-] ZINC000002100717 493801224 /nfs/dbraw/zinc/80/12/24/493801224.db2.gz JLWPTBYEBSJQOY-DIFFPNOSSA-N 0 2 355.390 3.241 50 10 FGCALN CCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1C ZINC000014011377 494300316 /nfs/dbraw/zinc/30/03/16/494300316.db2.gz RVOKMCOVOYWIFB-MHWRWJLKSA-N 0 2 371.824 3.445 50 10 FGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)c1 ZINC000000713042 524533999 /nfs/dbraw/zinc/53/39/99/524533999.db2.gz YIKVTTODIBALQN-GZTJUZNOSA-N 0 2 359.385 3.153 50 10 biogenic,in-vitro FGCALN COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cccc2nsnc21 ZINC000019080084 220235040 /nfs/dbraw/zinc/23/50/40/220235040.db2.gz MHLQYAAJUZQGHC-UHFFFAOYSA-N 0 2 369.855 3.463 50 10 FGCALN Cc1oc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c(=O)c1-c1ccccc1 ZINC000020393742 220326151 /nfs/dbraw/zinc/32/61/51/220326151.db2.gz AXUKCNUFWFNSMK-UHFFFAOYSA-N 0 2 364.445 3.221 50 10 FGCALN Cc1oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c(=O)c1-c1ccccc1 ZINC000020393742 220326154 /nfs/dbraw/zinc/32/61/54/220326154.db2.gz AXUKCNUFWFNSMK-UHFFFAOYSA-N 0 2 364.445 3.221 50 10 FGCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000001207428 132381113 /nfs/dbraw/zinc/38/11/13/132381113.db2.gz NSJLEMBWTUEBMK-LFIBNONCSA-N 0 2 370.792 3.405 50 10 FGCALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000101469824 222275725 /nfs/dbraw/zinc/27/57/25/222275725.db2.gz CAONCLBWLWFOEZ-WGLILOHCSA-N 0 2 355.785 3.289 50 10 FGCALN CC(=O)N[C@H](c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684854 493887073 /nfs/dbraw/zinc/88/70/73/493887073.db2.gz VNUHGJFWJAIONI-QGZVFWFLSA-N 0 2 351.362 3.383 50 10 FGCALN CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000014011079 494300097 /nfs/dbraw/zinc/30/00/97/494300097.db2.gz LVMUOGLTZIGUJL-VBKFSLOCSA-N 0 2 350.374 3.060 50 10 FGCALN COC(=O)c1ccc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000001202545 536604258 /nfs/dbraw/zinc/60/42/58/536604258.db2.gz NHWQOIFNVFDBCA-LFIBNONCSA-N 0 2 364.357 3.288 50 10 FGCALN O=C(NCc1ccccc1)c1nnc(C2Sc3ncccc3C2=O)s1 ZINC000012522417 220001708 /nfs/dbraw/zinc/00/17/08/220001708.db2.gz DTECDVRAMKKTSR-UHFFFAOYSA-N 0 2 368.443 3.450 50 10 FGCALN O=C1/C(=C/c2cc([N+](=O)[O-])ccc2O)SC(=S)N1Cc1ccco1 ZINC000015660050 220158335 /nfs/dbraw/zinc/15/83/35/220158335.db2.gz WEEITMDTXSXAGR-QPEQYQDCSA-N 0 2 362.388 3.295 50 10 FGCALN CC[C@H](C)[C@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-] ZINC000002100719 493801309 /nfs/dbraw/zinc/80/13/09/493801309.db2.gz JLWPTBYEBSJQOY-GTNSWQLSSA-N 0 2 355.390 3.241 50 10 FGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=CN[C@@H](C)c3ccccc3)C2=O)c1 ZINC000005734516 493941919 /nfs/dbraw/zinc/94/19/19/493941919.db2.gz IJUILNXQTVEIIV-BRYHAGSVSA-N 0 2 363.417 3.121 50 10 FGCALN COC(=O)c1sc2nc(N3CCOCC3)cc(-c3ccccc3)c2c1O ZINC000020677090 494479418 /nfs/dbraw/zinc/47/94/18/494479418.db2.gz VTLIGLBUDQWNON-UHFFFAOYSA-N 0 2 370.430 3.292 50 10 FGCALN CCOc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccccc3)C2=O)cc1 ZINC000001066726 132379904 /nfs/dbraw/zinc/37/99/04/132379904.db2.gz VUYZEDYDSXOJNK-XICJKMHVSA-N 0 2 362.385 3.308 50 10 FGCALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000097963970 222217945 /nfs/dbraw/zinc/21/79/45/222217945.db2.gz CAONCLBWLWFOEZ-IWKHNONTSA-N 0 2 355.785 3.289 50 10 FGCALN COc1c(Cl)cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1Cl ZINC000002309475 493805725 /nfs/dbraw/zinc/80/57/25/493805725.db2.gz HEWZPKNYDOXVDC-KPKJPENVSA-N 0 2 363.200 3.463 50 10 FGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)cc1Cl ZINC000004704218 493889311 /nfs/dbraw/zinc/88/93/11/493889311.db2.gz FAEQZOXXZUQEFR-ZSOIEALJSA-N 0 2 356.765 3.020 50 10 FGCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(C)n(C)c2C)C1=O ZINC000008739143 494102778 /nfs/dbraw/zinc/10/27/78/494102778.db2.gz LXHDJICPKGVGRD-LFIBNONCSA-N 0 2 351.406 3.075 50 10 FGCALN COc1ccc(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000012420265 494231417 /nfs/dbraw/zinc/23/14/17/494231417.db2.gz MOORPLHGYGULKX-JYRVWZFOSA-N 0 2 363.200 3.463 50 10 FGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000017027709 494405977 /nfs/dbraw/zinc/40/59/77/494405977.db2.gz VHADPGFRAUJGCM-KAMYIIQDSA-N 0 2 352.346 3.211 50 10 FGCALN CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c1 ZINC000001174294 132380749 /nfs/dbraw/zinc/38/07/49/132380749.db2.gz LQHKHDFGSYTRNV-MHWRWJLKSA-N 0 2 370.792 3.405 50 10 FGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3Cl)C2=O)cc1 ZINC000001228777 132381330 /nfs/dbraw/zinc/38/13/30/132381330.db2.gz ZIGHQZNYRYFBLE-GXDHUFHOSA-N 0 2 356.765 3.015 50 10 FGCALN CCCCCCc1c(C)c2ccc(O)c(C[NH2+][C@@H](C)C(=O)[O-])c2oc1=O ZINC000002129416 493800981 /nfs/dbraw/zinc/80/09/81/493800981.db2.gz WQBHXMNVRLHENQ-ZDUSSCGKSA-N 0 2 361.438 3.493 50 10 FGCALN CN(C)C(=O)N[C@@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004684883 493886594 /nfs/dbraw/zinc/88/65/94/493886594.db2.gz VTVQJSLLZFZDJG-INIZCTEOSA-N 0 2 366.377 3.209 50 10 FGCALN COc1ccc([N+](=O)[O-])cc1N=CC1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000005433579 493929396 /nfs/dbraw/zinc/92/93/96/493929396.db2.gz FCCKHRAECDCVLZ-GDNBJRDFSA-N 0 2 370.340 3.461 50 10 FGCALN O=C1NC(=O)C(=Cc2nc(-c3ccc(Cl)cc3)n3ccccc23)C(=O)N1 ZINC000000956899 219348026 /nfs/dbraw/zinc/34/80/26/219348026.db2.gz WOIRIARQOMIBDE-UHFFFAOYSA-N 0 2 366.764 3.244 50 10 FGCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c1 ZINC000001174429 132380605 /nfs/dbraw/zinc/38/06/05/132380605.db2.gz QZRAKMKISOICHV-GXDHUFHOSA-N 0 2 370.792 3.323 50 10 FGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)C)cc3)C2=O)c1 ZINC000001197255 132381048 /nfs/dbraw/zinc/38/10/48/132381048.db2.gz YDJBGTCOKFOKEI-WOJGMQOQSA-N 0 2 364.401 3.485 50 10 FGCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(O)c(Cl)c2)C1=O ZINC000005112974 493914551 /nfs/dbraw/zinc/91/45/51/493914551.db2.gz UOUIMVWZKPHIKY-UKTHLTGXSA-N 0 2 370.792 3.274 50 10 FGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1Cl ZINC000014011130 494299903 /nfs/dbraw/zinc/29/99/03/494299903.db2.gz LJYTZTCVAWMELP-ZROIWOOFSA-N 0 2 370.792 3.323 50 10 FGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)c1 ZINC000017206293 494409593 /nfs/dbraw/zinc/40/95/93/494409593.db2.gz XSAQFRAUNPJPLA-YBEGLDIGSA-N 0 2 353.353 3.021 50 10 FGCALN COc1ccc(N2C(=O)NC(=O)C(=CC=CNc3ccccc3)C2=O)cc1 ZINC000008994828 536656587 /nfs/dbraw/zinc/65/65/87/536656587.db2.gz NQZDSRHGZYFTQL-SCQDGKBBSA-N 0 2 363.373 3.035 50 10 FGCALN Cc1cc(Br)ccc1NS(=O)(=O)c1cccc2nonc21 ZINC000014256602 220121263 /nfs/dbraw/zinc/12/12/63/220121263.db2.gz DECQNWMFJIQJEX-UHFFFAOYSA-N 0 2 368.212 3.095 50 10 FGCALN CC(C)C[C@@H]([NH2+]Cc1c(O)ccc2c3ccccc3c(=O)oc21)C(=O)[O-] ZINC000002090528 493800910 /nfs/dbraw/zinc/80/09/10/493800910.db2.gz AZGRIGAFRKZOIP-MRXNPFEDSA-N 0 2 355.390 3.241 50 10 FGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1O ZINC000017029280 494406117 /nfs/dbraw/zinc/40/61/17/494406117.db2.gz GDODOUUVRHTPRE-LCYFTJDESA-N 0 2 352.346 3.216 50 10 FGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1F ZINC000002892780 695536686 /nfs/dbraw/zinc/53/66/86/695536686.db2.gz RPYMMXAPAMYQIG-XFXZXTDPSA-N 0 2 359.744 3.058 50 10 FGCALN O=S(=O)(Nc1cccc(Br)c1)c1cccc2nsnc21 ZINC000000829999 219327932 /nfs/dbraw/zinc/32/79/32/219327932.db2.gz RFSFOIANSKBRIP-UHFFFAOYSA-N 0 2 370.253 3.255 50 10 FGCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1O ZINC000015836563 535659131 /nfs/dbraw/zinc/65/91/31/535659131.db2.gz FLTUKBDHCRMNMV-XFXZXTDPSA-N 0 2 370.336 3.437 50 10 FGCALN