smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1OCC#N ZINC000005745857 204150599 /nfs/dbraw/zinc/15/05/99/204150599.db2.gz KFDRINNSGBQMOK-FOWTUZBSSA-N 0 2 391.383 2.572 40 30 GFEBLN COc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCO)C2=O)cc1 ZINC000004957309 524520622 /nfs/dbraw/zinc/52/06/22/524520622.db2.gz AQDUEQJLGZIDSF-WXVFVKJXSA-N 0 2 399.472 2.648 40 30 GFEBLN COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCO)C2=O)cc1 ZINC000004957309 524520635 /nfs/dbraw/zinc/52/06/35/524520635.db2.gz AQDUEQJLGZIDSF-WXVFVKJXSA-N 0 2 399.472 2.648 40 30 GFEBLN CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1 ZINC000408531374 528248599 /nfs/dbraw/zinc/24/85/99/528248599.db2.gz GVDOWHKLQYUEDS-INIZCTEOSA-N 0 2 393.399 2.773 40 30 GFEBLN O=C1Nc2ccccc2C1=NNc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc21 ZINC000013633027 570862380 /nfs/dbraw/zinc/86/23/80/570862380.db2.gz FVTOSAODTOWGMO-UHFFFAOYSA-N 0 2 378.304 2.820 40 30 GFEBLN N#Cc1ccc(Cl)cc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408535581 231053464 /nfs/dbraw/zinc/05/34/64/231053464.db2.gz OEMCVZJWXWXKEV-GFCCVEGCSA-N 0 2 384.754 2.952 40 30 GFEBLN N#Cc1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)o1 ZINC000409395423 231201123 /nfs/dbraw/zinc/20/11/23/231201123.db2.gz NJJGFUQZAUQCNX-GZTJUZNOSA-N 0 2 384.351 2.880 40 30 GFEBLN CSc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)NCCC(C)C)S2)cc1 ZINC000006357863 525951706 /nfs/dbraw/zinc/95/17/06/525951706.db2.gz TUJIZZBRTIWLBJ-PZUDMAOCSA-N 0 2 392.550 2.882 40 30 GFEBLN CSc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)NCCC(C)C)S2)cc1 ZINC000006357863 525951721 /nfs/dbraw/zinc/95/17/21/525951721.db2.gz TUJIZZBRTIWLBJ-PZUDMAOCSA-N 0 2 392.550 2.882 40 30 GFEBLN CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408538060 528247719 /nfs/dbraw/zinc/24/77/19/528247719.db2.gz YTJUCIKYAPJLON-AWEZNQCLSA-N 0 2 397.362 2.604 40 30 GFEBLN CC(=O)Oc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)NC1=O ZINC000006074040 570666971 /nfs/dbraw/zinc/66/69/71/570666971.db2.gz BRMONVWKBCTNFI-INIZCTEOSA-N 0 2 383.429 2.860 40 30 GFEBLN CC(=O)Oc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)NC1=O ZINC000006074040 570666973 /nfs/dbraw/zinc/66/69/73/570666973.db2.gz BRMONVWKBCTNFI-INIZCTEOSA-N 0 2 383.429 2.860 40 30 GFEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccco1 ZINC000408529265 231051778 /nfs/dbraw/zinc/05/17/78/231051778.db2.gz CNYXUXUFZDZTSS-YOZVVDKVSA-N 0 2 379.294 2.768 40 30 GFEBLN COc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCO)C2=O)cc1 ZINC000004957308 524524516 /nfs/dbraw/zinc/52/45/16/524524516.db2.gz AQDUEQJLGZIDSF-SLNYWTKHSA-N 0 2 399.472 2.648 40 30 GFEBLN COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCO)C2=O)cc1 ZINC000004957308 524524520 /nfs/dbraw/zinc/52/45/20/524524520.db2.gz AQDUEQJLGZIDSF-SLNYWTKHSA-N 0 2 399.472 2.648 40 30 GFEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000408807133 527124676 /nfs/dbraw/zinc/12/46/76/527124676.db2.gz OIAZPLZCTDYHMG-NBVRZTHBSA-N 0 2 390.395 2.764 40 30 GFEBLN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1 ZINC000408532715 528484457 /nfs/dbraw/zinc/48/44/57/528484457.db2.gz IVJYRJFVIIDUIY-KRWDZBQOSA-N 0 2 381.388 2.695 40 30 GFEBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408536917 231054573 /nfs/dbraw/zinc/05/45/73/231054573.db2.gz UABYSEAWGUFOFW-CQSZACIVSA-N 0 2 396.359 2.513 40 30 GFEBLN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC(=O)[C@H]2C#N)cc1OC ZINC000014163267 533210938 /nfs/dbraw/zinc/21/09/38/533210938.db2.gz UARYPBAHMHUXLO-WMLDXEAASA-N 0 2 390.399 2.819 40 30 GFEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408806080 527091330 /nfs/dbraw/zinc/09/13/30/527091330.db2.gz ADOXRTHKANCMTB-LDADJPATSA-N 0 2 390.395 2.682 40 30 GFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(OCC)c1O ZINC000409391649 527229227 /nfs/dbraw/zinc/22/92/27/527229227.db2.gz JCEJBVIHHWZDAQ-LFIBNONCSA-N 0 2 393.399 2.581 40 30 GFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(C)c(C(=O)OC)c2)s1 ZINC000224474292 553057524 /nfs/dbraw/zinc/05/75/24/553057524.db2.gz TYMFNLPIXFAVAV-UHFFFAOYSA-N 0 2 385.492 2.712 40 30 GFEBLN CC(C)CNC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1 ZINC000585294642 570270659 /nfs/dbraw/zinc/27/06/59/570270659.db2.gz STWSVIQIHQVVEY-AWEZNQCLSA-N 0 2 399.524 2.765 40 30 GFEBLN Cc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408534139 534335858 /nfs/dbraw/zinc/33/58/58/534335858.db2.gz LLMBPNDQQQVWKR-LBPRGKRZSA-N 0 2 384.323 2.644 40 30 GFEBLN CC(C)CNC(=O)c1csc(Nc2nccc([C@@H]3CCCN3CC#N)n2)n1 ZINC000585294893 570274618 /nfs/dbraw/zinc/27/46/18/570274618.db2.gz VXPXTVUUYCFIJZ-HNNXBMFYSA-N 0 2 385.497 2.723 40 30 GFEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccnc1 ZINC000408533682 231052560 /nfs/dbraw/zinc/05/25/60/231052560.db2.gz KMGPNZBVFQYHDD-CYBMUJFWSA-N 0 2 376.294 2.702 40 30 GFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000408811496 527092819 /nfs/dbraw/zinc/09/28/19/527092819.db2.gz KHWVIKCMPSLRGT-XMHGGMMESA-N 0 2 390.395 2.764 40 30 GFEBLN CC(C)CNC(=O)c1csc(Nc2nccc([C@H]3CCCN3CC#N)n2)n1 ZINC000585294901 570274643 /nfs/dbraw/zinc/27/46/43/570274643.db2.gz VXPXTVUUYCFIJZ-OAHLLOKOSA-N 0 2 385.497 2.723 40 30 GFEBLN COC[C@@H](C)/N=C1\NC(=O)C(CC(=O)Nc2cc(C)c(Cl)cc2OC)S1 ZINC000007985441 221019572 /nfs/dbraw/zinc/01/95/72/221019572.db2.gz XNSAGWJHMUYUQO-QMTHXVAHSA-N 0 2 399.900 2.608 40 30 GFEBLN COC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)S1 ZINC000007985441 221019575 /nfs/dbraw/zinc/01/95/75/221019575.db2.gz XNSAGWJHMUYUQO-QMTHXVAHSA-N 0 2 399.900 2.608 40 30 GFEBLN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000408538169 528485381 /nfs/dbraw/zinc/48/53/81/528485381.db2.gz YXYLQCITQZZGMX-HNNXBMFYSA-N 0 2 381.388 2.695 40 30 GFEBLN Cc1ccc(NN=c2[nH]c3nonc3nc2N=NCc2c[nH]c3ccccc23)cc1 ZINC000408721612 231105945 /nfs/dbraw/zinc/10/59/45/231105945.db2.gz VPJPEZZEBNJWME-JJFYIABZSA-N 0 2 399.418 2.531 40 30 GFEBLN C#CC[NH+](C)C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1 ZINC000020503941 291117551 /nfs/dbraw/zinc/11/75/51/291117551.db2.gz YFPKXEWXEDDTGO-JENIJYKNSA-N 0 2 386.565 2.805 40 30 biogenic,in-vitro GFEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2sc3c(c2C#N)CCC3)C1=O ZINC000408528258 534821244 /nfs/dbraw/zinc/82/12/44/534821244.db2.gz FQWNMBXSGQZTLW-GXDHUFHOSA-N 0 2 392.440 2.996 40 30 GFEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000408809560 526823201 /nfs/dbraw/zinc/82/32/01/526823201.db2.gz OHGLYAJBMFGJLV-SFQUDFHCSA-N 0 2 378.384 2.926 40 30 GFEBLN COc1ccc(NC(=O)CC2S/C(=N\c3nccs3)N(C)C2=O)cc1 ZINC000017887444 570921480 /nfs/dbraw/zinc/92/14/80/570921480.db2.gz ZHUOVOWECUVUNG-QCJHYCHESA-N 0 2 376.463 2.742 40 30 GFEBLN COc1ccc(NC(=O)C[C@H]2S/C(=N\c3nccs3)N(C)C2=O)cc1 ZINC000017887444 570921485 /nfs/dbraw/zinc/92/14/85/570921485.db2.gz ZHUOVOWECUVUNG-QCJHYCHESA-N 0 2 376.463 2.742 40 30 GFEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccco1 ZINC000408529264 231051950 /nfs/dbraw/zinc/05/19/50/231051950.db2.gz CNYXUXUFZDZTSS-UWPAOYMWSA-N 0 2 379.294 2.768 40 30 GFEBLN C/C(=N\CC[NH+]1CCOCC1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100643591 518456539 /nfs/dbraw/zinc/45/65/39/518456539.db2.gz JBZOWEXBOTXVKS-JJIBRWJFSA-N 0 2 391.471 2.838 40 30 GFEBLN Cc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N\O)cc1C ZINC000008653206 570536644 /nfs/dbraw/zinc/53/66/44/570536644.db2.gz LKAMYLCSGPMDKS-XBYUIDQRSA-N 0 2 379.416 2.879 40 30 GFEBLN COC[C@@H](C)/N=C1\NC(=O)C(CC(=O)Nc2cc(C)c(Cl)cc2OC)S1 ZINC000007985442 221019291 /nfs/dbraw/zinc/01/92/91/221019291.db2.gz XNSAGWJHMUYUQO-YGRLFVJLSA-N 0 2 399.900 2.608 40 30 GFEBLN COC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)S1 ZINC000007985442 221019295 /nfs/dbraw/zinc/01/92/95/221019295.db2.gz XNSAGWJHMUYUQO-YGRLFVJLSA-N 0 2 399.900 2.608 40 30 GFEBLN CCC(CC)C(=O)N=C1SC2CS(=O)(=O)CC2N1C1CC2CCC1C2 ZINC000250741533 553147935 /nfs/dbraw/zinc/14/79/35/553147935.db2.gz OKTBHSRDPCVERI-FWJFZTHBSA-N 0 2 384.567 2.708 40 30 GFEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCC#N ZINC000006479402 570743732 /nfs/dbraw/zinc/74/37/32/570743732.db2.gz MESLDTDJQMEYCW-RVDMUPIBSA-N 0 2 391.383 2.572 40 30 GFEBLN CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000408535638 528248393 /nfs/dbraw/zinc/24/83/93/528248393.db2.gz OIOQJQUGKSDCPU-KRWDZBQOSA-N 0 2 393.399 2.773 40 30 GFEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000408532999 532966619 /nfs/dbraw/zinc/96/66/19/532966619.db2.gz IZWIYGAODDFVFO-OAHLLOKOSA-N 0 2 381.388 2.614 40 30 GFEBLN Cc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408532569 534335713 /nfs/dbraw/zinc/33/57/13/534335713.db2.gz IJKZIOBHHVWNBL-CQSZACIVSA-N 0 2 380.360 2.813 40 30 GFEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccco1 ZINC000408533726 534785552 /nfs/dbraw/zinc/78/55/52/534785552.db2.gz KOXGYMXBCQENAA-VVSAQIQQSA-N 0 2 390.193 2.512 40 30 GFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)s1 ZINC000223166171 553056030 /nfs/dbraw/zinc/05/60/30/553056030.db2.gz BVGVLGGUOCPMDW-UHFFFAOYSA-N 0 2 396.519 2.526 40 30 GFEBLN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc([N+](=O)[O-])c(O)cc1O ZINC000100504492 518464512 /nfs/dbraw/zinc/46/45/12/518464512.db2.gz DZCVYHMOELAYJA-VIZOYTHASA-N 0 2 377.269 2.659 40 30 GFEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408537852 534291447 /nfs/dbraw/zinc/29/14/47/534291447.db2.gz XRMPGYIXIPJAOU-AWEZNQCLSA-N 0 2 399.790 2.728 40 30 GFEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408537726 533983611 /nfs/dbraw/zinc/98/36/11/533983611.db2.gz WUPRUTZTJLDXRB-FPQGOQEYSA-N 0 2 385.807 2.819 40 30 GFEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408537853 534291619 /nfs/dbraw/zinc/29/16/19/534291619.db2.gz XRMPGYIXIPJAOU-CQSZACIVSA-N 0 2 399.790 2.728 40 30 GFEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O ZINC000408801161 526824273 /nfs/dbraw/zinc/82/42/73/526824273.db2.gz RUKCJVWQEWTSKL-GZTJUZNOSA-N 0 2 394.383 2.632 40 30 GFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000408814374 527092616 /nfs/dbraw/zinc/09/26/16/527092616.db2.gz PDEWMEUEFUOPBX-SFQUDFHCSA-N 0 2 390.395 2.682 40 30 GFEBLN Cc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N/O)cc1C ZINC000103014809 570294079 /nfs/dbraw/zinc/29/40/79/570294079.db2.gz LKAMYLCSGPMDKS-SPJFCROGSA-N 0 2 379.416 2.879 40 30 GFEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408535571 231053799 /nfs/dbraw/zinc/05/37/99/231053799.db2.gz ODCQXDQPCYDJIF-CQSZACIVSA-N 0 2 386.751 2.850 40 30 GFEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000408531232 532967119 /nfs/dbraw/zinc/96/71/19/532967119.db2.gz GNWHYWVASQBYNZ-OAHLLOKOSA-N 0 2 381.388 2.614 40 30 GFEBLN O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)CCCC3 ZINC000059433795 570657036 /nfs/dbraw/zinc/65/70/36/570657036.db2.gz YHSUUWSLNZZCKJ-FBCYGCLPSA-N 0 2 386.389 2.538 40 30 GFEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc([N+](=O)[O-])ccc2C)C1=O ZINC000408527875 534129820 /nfs/dbraw/zinc/12/98/20/534129820.db2.gz AGSFYRNLFNHNMI-CYBMUJFWSA-N 0 2 396.359 2.513 40 30 GFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000408806178 527093046 /nfs/dbraw/zinc/09/30/46/527093046.db2.gz BAPASIVJRANFLZ-GHRIWEEISA-N 0 2 390.395 2.764 40 30 GFEBLN C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000408936463 570687518 /nfs/dbraw/zinc/68/75/18/570687518.db2.gz JZFBGDQJHQQXNF-AQTBWJFISA-N 0 2 378.384 2.926 40 30 GFEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccco1 ZINC000408533724 534784425 /nfs/dbraw/zinc/78/44/25/534784425.db2.gz KOXGYMXBCQENAA-ODGFMFMFSA-N 0 2 390.193 2.512 40 30 GFEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000408810560 526834356 /nfs/dbraw/zinc/83/43/56/526834356.db2.gz PKIVBHHYZUTOAV-LFIBNONCSA-N 0 2 394.383 2.632 40 30 GFEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccco1 ZINC000408529262 231051751 /nfs/dbraw/zinc/05/17/51/231051751.db2.gz CNYXUXUFZDZTSS-OGTYSZTOSA-N 0 2 379.294 2.768 40 30 GFEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000408798005 526922447 /nfs/dbraw/zinc/92/24/47/526922447.db2.gz DHKNECZPHDQBBT-LFIBNONCSA-N 0 2 393.355 2.826 40 30 GFEBLN CCOC(=O)Nc1cc(N[C@@H](C)/C(=N/O)c2ccccc2)c([N+](=O)[O-])c(N)n1 ZINC000017141891 520994457 /nfs/dbraw/zinc/99/44/57/520994457.db2.gz QJICHFZOOUCRLU-XZXCRHMFSA-N 0 2 388.384 2.819 40 30 GFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Cl ZINC000408814514 527092523 /nfs/dbraw/zinc/09/25/23/527092523.db2.gz PMBBTXBVWBAMIZ-XNTDXEJSSA-N 0 2 396.786 2.724 40 30 GFEBLN COc1ccc(NC(=O)CC2S/C(=N\c3nccs3)N(C)C2=O)cc1 ZINC000013151553 221263073 /nfs/dbraw/zinc/26/30/73/221263073.db2.gz ZHUOVOWECUVUNG-GQDWROFLSA-N 0 2 376.463 2.742 40 30 GFEBLN COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3nccs3)N(C)C2=O)cc1 ZINC000013151553 221263077 /nfs/dbraw/zinc/26/30/77/221263077.db2.gz ZHUOVOWECUVUNG-GQDWROFLSA-N 0 2 376.463 2.742 40 30 GFEBLN CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000408536348 528247811 /nfs/dbraw/zinc/24/78/11/528247811.db2.gz QYZJTZFAMIKMQS-QGZVFWFLSA-N 0 2 393.399 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O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccco1 ZINC000408533722 534783792 /nfs/dbraw/zinc/78/37/92/534783792.db2.gz KOXGYMXBCQENAA-OCTXWABXSA-N 0 2 390.193 2.512 40 30 GFEBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC#N)C2=O)c1 ZINC000408776646 570682232 /nfs/dbraw/zinc/68/22/32/570682232.db2.gz YEVWSESDAIQBQQ-SFQUDFHCSA-N 0 2 375.384 2.872 40 30 GFEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000408531230 532967103 /nfs/dbraw/zinc/96/71/03/532967103.db2.gz GNWHYWVASQBYNZ-HNNXBMFYSA-N 0 2 381.388 2.614 40 30 GFEBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC#N ZINC000408784416 533473287 /nfs/dbraw/zinc/47/32/87/533473287.db2.gz SIDODTTWNDJPGK-LFIBNONCSA-N 0 2 391.383 2.572 40 30 GFEBLN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000408871414 527091722 /nfs/dbraw/zinc/09/17/22/527091722.db2.gz ZAWPXQPQQYIEIV-KAMYIIQDSA-N 0 2 394.358 2.513 40 30 GFEBLN C=CCSc1nnc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)s1 ZINC000224004404 553057499 /nfs/dbraw/zinc/05/74/99/553057499.db2.gz 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377.269 2.571 40 30 GFEBLN CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408538061 528248612 /nfs/dbraw/zinc/24/86/12/528248612.db2.gz YTJUCIKYAPJLON-CQSZACIVSA-N 0 2 397.362 2.604 40 30 GFEBLN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408538029 528484971 /nfs/dbraw/zinc/48/49/71/528484971.db2.gz YOFSALNNHLRKCP-KRWDZBQOSA-N 0 2 381.388 2.695 40 30 GFEBLN COc1ccc(/N=C2/S[C@H](CC(=O)NCc3ccccc3)C(=O)N2C)cc1 ZINC000083309932 523466000 /nfs/dbraw/zinc/46/60/00/523466000.db2.gz BVVKVMPJQCULKW-MBOBHEEDSA-N 0 2 383.473 2.963 40 30 GFEBLN COc1ccc(/N=C2/SC(CC(=O)NCc3ccccc3)C(=O)N2C)cc1 ZINC000083309932 523466031 /nfs/dbraw/zinc/46/60/31/523466031.db2.gz BVVKVMPJQCULKW-MBOBHEEDSA-N 0 2 383.473 2.963 40 30 GFEBLN Cc1ccccc1NC(=O)Cc1csc(NN=C2C(=O)Nc3ccccc32)n1 ZINC000017221920 525244145 /nfs/dbraw/zinc/24/41/45/525244145.db2.gz AUPRAOINUDCVGL-UHFFFAOYSA-N 0 2 391.456 2.823 40 30 GFEBLN CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1 ZINC000408531383 528247963 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GFEBLN CC(=O)Oc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)NC1=O ZINC000006074039 570667212 /nfs/dbraw/zinc/66/72/12/570667212.db2.gz BRMONVWKBCTNFI-MRXNPFEDSA-N 0 2 383.429 2.860 40 30 GFEBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC#N)C2=O)cc1 ZINC000408993714 570691899 /nfs/dbraw/zinc/69/18/99/570691899.db2.gz XEIGQDLUFWKBGW-LGMDPLHJSA-N 0 2 375.384 2.818 40 30 GFEBLN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC(=O)[C@H]2C#N)cc1OC ZINC000014163271 570878485 /nfs/dbraw/zinc/87/84/85/570878485.db2.gz UARYPBAHMHUXLO-YOEHRIQHSA-N 0 2 390.399 2.819 40 30 GFEBLN Cc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N/O)cc1C ZINC000103014807 570294016 /nfs/dbraw/zinc/29/40/16/570294016.db2.gz LKAMYLCSGPMDKS-JKRPTORDSA-N 0 2 379.416 2.879 40 30 GFEBLN N#CCOc1ccccc1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000059104946 570649788 /nfs/dbraw/zinc/64/97/88/570649788.db2.gz KDBIEUAINORQIN-NTEUORMPSA-N 0 2 391.339 2.824 40 30 GFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC ZINC000006479401 571044901 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570892984 /nfs/dbraw/zinc/89/29/84/570892984.db2.gz RWGWYQFQFCGLJH-REZTVBANSA-N 0 2 389.165 2.838 40 30 GFEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cccnc1 ZINC000408533690 231052506 /nfs/dbraw/zinc/05/25/06/231052506.db2.gz KMGPNZBVFQYHDD-ZDUSSCGKSA-N 0 2 376.294 2.702 40 30 GFEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000408944716 526833494 /nfs/dbraw/zinc/83/34/94/526833494.db2.gz UUVGJCSBUPOGOY-SFQUDFHCSA-N 0 2 393.355 2.826 40 30 GFEBLN CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000408535639 528248358 /nfs/dbraw/zinc/24/83/58/528248358.db2.gz OIOQJQUGKSDCPU-QGZVFWFLSA-N 0 2 393.399 2.773 40 30 GFEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408536881 534268190 /nfs/dbraw/zinc/26/81/90/534268190.db2.gz SYDYEOCYOPWYNP-OAHLLOKOSA-N 0 2 399.790 2.728 40 30 GFEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1 ZINC000408528071 532966758 /nfs/dbraw/zinc/96/67/58/532966758.db2.gz ARMPWQJIWHCGLK-AWEZNQCLSA-N 0 2 381.388 2.614 40 30 GFEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408536880 534268821 /nfs/dbraw/zinc/26/88/21/534268821.db2.gz SYDYEOCYOPWYNP-HNNXBMFYSA-N 0 2 399.790 2.728 40 30 GFEBLN C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1 ZINC000408938667 526895737 /nfs/dbraw/zinc/89/57/37/526895737.db2.gz QXSGVMJBCWEFBX-BOPFTXTBSA-N 0 2 393.355 2.826 40 30 GFEBLN CC[C@@H](C)/N=C1/NC(=O)C(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000006671578 551099791 /nfs/dbraw/zinc/09/97/91/551099791.db2.gz DUDJCSUNVPSLLX-PELKAZGASA-N 0 2 384.845 2.963 40 30 GFEBLN CC[C@@H](C)/N=C1/NC(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000006671578 551099792 /nfs/dbraw/zinc/09/97/92/551099792.db2.gz DUDJCSUNVPSLLX-PELKAZGASA-N 0 2 384.845 2.963 40 30 GFEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccccn1 ZINC000408535002 231053888 /nfs/dbraw/zinc/05/38/88/231053888.db2.gz NEKAXVLONGSRKG-KHAGQWAKSA-N 0 2 390.321 2.570 40 30 GFEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccccn1 ZINC000408534999 231054221 /nfs/dbraw/zinc/05/42/21/231054221.db2.gz NEKAXVLONGSRKG-ISNLTARASA-N 0 2 390.321 2.570 40 30 GFEBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408536916 231054709 /nfs/dbraw/zinc/05/47/09/231054709.db2.gz UABYSEAWGUFOFW-AWEZNQCLSA-N 0 2 396.359 2.513 40 30 GFEBLN CCOC(=O)Nc1cc(N[C@@H](C)/C(=N\O)c2ccccc2)c([N+](=O)[O-])c(N)n1 ZINC000104237496 570299795 /nfs/dbraw/zinc/29/97/95/570299795.db2.gz QJICHFZOOUCRLU-ADUAYUHLSA-N 0 2 388.384 2.819 40 30 GFEBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408531919 231052810 /nfs/dbraw/zinc/05/28/10/231052810.db2.gz HNRCSTNQKFBNFO-CQSZACIVSA-N 0 2 396.359 2.513 40 30 GFEBLN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408538030 528485293 /nfs/dbraw/zinc/48/52/93/528485293.db2.gz YOFSALNNHLRKCP-QGZVFWFLSA-N 0 2 381.388 2.695 40 30 GFEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408535567 231053538 /nfs/dbraw/zinc/05/35/38/231053538.db2.gz ODCQXDQPCYDJIF-AWEZNQCLSA-N 0 2 386.751 2.850 40 30 GFEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408804069 526833887 /nfs/dbraw/zinc/83/38/87/526833887.db2.gz VLISNGPOWDDBOM-QGOAFFKASA-N 0 2 378.384 2.926 40 30 GFEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000408809340 526834423 /nfs/dbraw/zinc/83/44/23/526834423.db2.gz GYNXOEKBLLQTOW-GZTJUZNOSA-N 0 2 393.355 2.826 40 30 GFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)s1 ZINC000225080571 553058182 /nfs/dbraw/zinc/05/81/82/553058182.db2.gz GTAMNKDMMKCFKV-UHFFFAOYSA-N 0 2 396.519 2.744 40 30 GFEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cc(Cl)ccc3C#N)C2=O)cc1 ZINC000408530960 533997229 /nfs/dbraw/zinc/99/72/29/533997229.db2.gz GBXNXDZKBRHEQS-HNNXBMFYSA-N 0 2 396.790 2.822 40 30 GFEBLN CC(C)(C)NC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1 ZINC000585293326 570262591 /nfs/dbraw/zinc/26/25/91/570262591.db2.gz FBPJTZSUOZCZQX-ZDUSSCGKSA-N 0 2 399.524 2.908 40 30 GFEBLN Cc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N\O)cc1C ZINC000008653207 570536546 /nfs/dbraw/zinc/53/65/46/570536546.db2.gz LKAMYLCSGPMDKS-USMQXWLVSA-N 0 2 379.416 2.879 40 30 GFEBLN N#Cc1ccc(Cl)cc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408535585 231054471 /nfs/dbraw/zinc/05/44/71/231054471.db2.gz OEMCVZJWXWXKEV-LBPRGKRZSA-N 0 2 384.754 2.952 40 30 GFEBLN N#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000005771214 136196862 /nfs/dbraw/zinc/19/68/62/136196862.db2.gz AIIKWJSXUUTSGQ-RVDMUPIBSA-N 0 2 381.775 2.909 40 30 GFEBLN CCOC(=O)Nc1cc(N[C@H](C)/C(=N/O)c2ccccc2)c([N+](=O)[O-])c(N)n1 ZINC000017141892 520994291 /nfs/dbraw/zinc/99/42/91/520994291.db2.gz QJICHFZOOUCRLU-BEKPDJTOSA-N 0 2 388.384 2.819 40 30 GFEBLN O=C([O-])COc1ccccc1/C=N\N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000005033154 527619521 /nfs/dbraw/zinc/61/95/21/527619521.db2.gz DVKHZXVWGLNOBV-XKZIYDEJSA-N 0 2 387.867 2.955 40 30 GFEBLN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=NNS(=O)(=O)c1ccc(C)cc1 ZINC000005753644 570455643 /nfs/dbraw/zinc/45/56/43/570455643.db2.gz UKICMDVNFUZMAH-UDWIEESQSA-N 0 2 384.461 2.816 40 30 GFEBLN CC1=NN(c2ccc(C)cc2)C(=O)C1C=NNS(=O)(=O)c1ccc(C)cc1 ZINC000005753644 570455647 /nfs/dbraw/zinc/45/56/47/570455647.db2.gz UKICMDVNFUZMAH-UDWIEESQSA-N 0 2 384.461 2.816 40 30 GFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC ZINC000408915795 527092579 /nfs/dbraw/zinc/09/25/79/527092579.db2.gz YTZVLGMVHHCLND-MHWRWJLKSA-N 0 2 394.358 2.513 40 30 GFEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cc([N+](=O)[O-])ccc3C)C2=O)cc1 ZINC000408534868 231053352 /nfs/dbraw/zinc/05/33/52/231053352.db2.gz MTGDLTXGDUHGFE-HNNXBMFYSA-N 0 2 380.360 2.813 40 30 GFEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccccn1 ZINC000408534988 231053441 /nfs/dbraw/zinc/05/34/41/231053441.db2.gz NEKAXVLONGSRKG-FIEDDBFWSA-N 0 2 390.321 2.570 40 30 GFEBLN COc1ccc(OC)c(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000408532997 532967357 /nfs/dbraw/zinc/96/73/57/532967357.db2.gz IZWIYGAODDFVFO-HNNXBMFYSA-N 0 2 381.388 2.614 40 30 GFEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408537728 533983113 /nfs/dbraw/zinc/98/31/13/533983113.db2.gz WUPRUTZTJLDXRB-UGVMZYNRSA-N 0 2 385.807 2.819 40 30 GFEBLN N#Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000001097160 136196233 /nfs/dbraw/zinc/19/62/33/136196233.db2.gz MNNVFKUBDWSGNN-OQLLNIDSSA-N 0 2 396.200 2.987 40 30 GFEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc([N+](=O)[O-])ccc2C)C1=O ZINC000408527880 534130693 /nfs/dbraw/zinc/13/06/93/534130693.db2.gz AGSFYRNLFNHNMI-ZDUSSCGKSA-N 0 2 396.359 2.513 40 30 GFEBLN CC(C)(C)NC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1 ZINC000585293320 570262625 /nfs/dbraw/zinc/26/26/25/570262625.db2.gz FBPJTZSUOZCZQX-CYBMUJFWSA-N 0 2 399.524 2.908 40 30 GFEBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408531917 231052801 /nfs/dbraw/zinc/05/28/01/231052801.db2.gz HNRCSTNQKFBNFO-AWEZNQCLSA-N 0 2 396.359 2.513 40 30 GFEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408537730 533983803 /nfs/dbraw/zinc/98/38/03/533983803.db2.gz WUPRUTZTJLDXRB-ZGFXFUDXSA-N 0 2 385.807 2.819 40 30 GFEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408800543 527091595 /nfs/dbraw/zinc/09/15/95/527091595.db2.gz NVGWTXYNOUKHSP-SFQUDFHCSA-N 0 2 390.395 2.682 40 30 GFEBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408529778 231051030 /nfs/dbraw/zinc/05/10/30/231051030.db2.gz DDBMLIAPUYDBNS-CYBMUJFWSA-N 0 2 396.359 2.513 40 30 GFEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2cc(Cl)ccc2C#N)C1=O ZINC000408535691 534130254 /nfs/dbraw/zinc/13/02/54/534130254.db2.gz OKZKUWBGXCLBLY-ZDUSSCGKSA-N 0 2 396.790 2.822 40 30 GFEBLN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC(=O)[C@@H]2C#N)cc1OC ZINC000014163264 570878479 /nfs/dbraw/zinc/87/84/79/570878479.db2.gz UARYPBAHMHUXLO-PBHICJAKSA-N 0 2 390.399 2.819 40 30 GFEBLN Cc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408532566 534335300 /nfs/dbraw/zinc/33/53/00/534335300.db2.gz IJKZIOBHHVWNBL-AWEZNQCLSA-N 0 2 380.360 2.813 40 30 GFEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000408945753 526922430 /nfs/dbraw/zinc/92/24/30/526922430.db2.gz XDKCQGMAOOSBBO-FOWTUZBSSA-N 0 2 393.355 2.826 40 30 GFEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408813530 527090852 /nfs/dbraw/zinc/09/08/52/527090852.db2.gz QOZVWWRPOIEIQU-LDADJPATSA-N 0 2 390.395 2.682 40 30 GFEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCc1ccco1 ZINC000408529257 231051841 /nfs/dbraw/zinc/05/18/41/231051841.db2.gz CNYXUXUFZDZTSS-FCQRQVBFSA-N 0 2 379.294 2.768 40 30 GFEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC#N)cc3)C2=O)cc1C ZINC000408856195 231122728 /nfs/dbraw/zinc/12/27/28/231122728.db2.gz JLIPFEYJZZNQJU-LDADJPATSA-N 0 2 375.384 2.872 40 30 GFEBLN CC(C)CNC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1 ZINC000585294644 570270707 /nfs/dbraw/zinc/27/07/07/570270707.db2.gz STWSVIQIHQVVEY-CQSZACIVSA-N 0 2 399.524 2.765 40 30 GFEBLN N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccncc4)C3=O)o2)cc1 ZINC000409394438 231201220 /nfs/dbraw/zinc/20/12/20/231201220.db2.gz AJAOBHSCPLFDCP-GZTJUZNOSA-N 0 2 384.351 2.880 40 30 GFEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000408797254 526833655 /nfs/dbraw/zinc/83/36/55/526833655.db2.gz CAXGVISKKHIGCU-FOWTUZBSSA-N 0 2 378.384 2.926 40 30 GFEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc([N+](=O)[O-])ccc3C)C2=O)c1 ZINC000408530354 231051400 /nfs/dbraw/zinc/05/14/00/231051400.db2.gz FCYHCTQMPJLMNA-OAHLLOKOSA-N 0 2 380.360 2.813 40 30 GFEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccco1 ZINC000408533715 534784316 /nfs/dbraw/zinc/78/43/16/534784316.db2.gz KOXGYMXBCQENAA-AGZSBTIMSA-N 0 2 390.193 2.512 40 30 GFEBLN CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000408536346 528248011 /nfs/dbraw/zinc/24/80/11/528248011.db2.gz QYZJTZFAMIKMQS-KRWDZBQOSA-N 0 2 393.399 2.773 40 30 GFEBLN O=[N+]([O-])c1cc(Br)cc(CN=Nc2ncccc2[N+](=O)[O-])c1O ZINC000409096886 231159337 /nfs/dbraw/zinc/15/93/37/231159337.db2.gz KWNHKNJNYYGNLY-GIDUJCDVSA-N 0 2 382.130 2.812 40 30 GFEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000408803252 526922342 /nfs/dbraw/zinc/92/23/42/526922342.db2.gz MYZHEKLYQRNOIA-GHRIWEEISA-N 0 2 378.384 2.926 40 30 GFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1O ZINC000409067658 527229002 /nfs/dbraw/zinc/22/90/02/527229002.db2.gz QMSVLFJQDVPLSV-MHWRWJLKSA-N 0 2 394.383 2.501 40 30 GFEBLN CCOc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000408538170 528485404 /nfs/dbraw/zinc/48/54/04/528485404.db2.gz YXYLQCITQZZGMX-OAHLLOKOSA-N 0 2 381.388 2.695 40 30 GFEBLN O=C1Nc2ccc(Br)cc2/C1=N/N=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000016384691 551111676 /nfs/dbraw/zinc/11/16/76/551111676.db2.gz CPOJWCRVLFEHQU-IDUWFGFVSA-N 0 2 389.165 2.838 40 30 GFEBLN O=C1Nc2ccc(Br)cc2/C1=N/N=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000254555194 553151979 /nfs/dbraw/zinc/15/19/79/553151979.db2.gz CPOJWCRVLFEHQU-UHFFFAOYSA-N 0 2 389.165 2.838 40 30 GFEBLN C=CCNC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=[NH+]CCc3cc(OC)ccc32)C1 ZINC000049590467 560083441 /nfs/dbraw/zinc/08/34/41/560083441.db2.gz BHNIWWLMLJLYEY-RDJZCZTQSA-N 0 2 399.491 2.739 40 30 biogenic,in-vitro GFEBLN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)c1 ZINC000408935594 570686727 /nfs/dbraw/zinc/68/67/27/570686727.db2.gz IAKOJXZOUKNBOE-RGEXLXHISA-N 0 2 390.395 2.764 40 30 GFEBLN