smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1oc(C)c(C)c1C#N ZINC000408666515 534014483 /nfs/dbraw/zinc/01/44/83/534014483.db2.gz UYTFDQBDBBWSSA-WYMPLXKRSA-N 0 1 386.459 4.508 40 30 GJEBMN O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Cl)cc(Cl)c1O ZINC000408960148 534782423 /nfs/dbraw/zinc/78/24/23/534782423.db2.gz CLUWMVOAHFCJAH-AWNIVKPZSA-N 0 1 383.231 4.730 40 30 GJEBMN C#CCOc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409106232 527087346 /nfs/dbraw/zinc/08/73/46/527087346.db2.gz MSZNUPUMNKTYNC-YSURURNPSA-N 0 1 397.784 4.611 40 30 GJEBMN C=CCOc1c(Br)cc(CNCc2ccccc2Cl)cc1OC ZINC000008470102 570221004 /nfs/dbraw/zinc/22/10/04/570221004.db2.gz CAOKZLMJWIQTQQ-UHFFFAOYSA-N 0 1 396.712 4.966 40 30 GJEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc(C)ccc2O)cc1 ZINC000004939321 570418921 /nfs/dbraw/zinc/41/89/21/570418921.db2.gz PIAYDIKLZHXXAT-HYARGMPZSA-N 0 1 380.469 4.560 40 30 GJEBMN CCOC(=O)CC(N=Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])c1ccccc1 ZINC000016682242 570930815 /nfs/dbraw/zinc/93/08/15/570930815.db2.gz VBJLHAYARSXOID-XSFVSMFZSA-N 0 1 396.230 4.671 40 30 GJEBMN N#Cc1nc(C(c2ccccc2)c2ccccc2)oc1NCCN1CCCCC1 ZINC000027562307 570971413 /nfs/dbraw/zinc/97/14/13/570971413.db2.gz SQQTWVMYXGQVBT-UHFFFAOYSA-N 0 1 386.499 4.624 40 30 GJEBMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C(C)(C)C)cc2)c(OC)c1 ZINC000013941008 210095723 /nfs/dbraw/zinc/09/57/23/210095723.db2.gz RKYBAESJLBUUON-XKZIYDEJSA-N 0 1 396.516 4.805 40 30 GJEBMN Cc1cc(OCc2ccc(C=Nn3c(=S)[nH]nc3C(F)F)o2)ccc1Cl ZINC000036611114 525373765 /nfs/dbraw/zinc/37/37/65/525373765.db2.gz BAUNMCXNBURBPH-IFRROFPPSA-N 0 1 398.822 4.520 40 30 GJEBMN C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(CN=Nc3ccc([N+](=O)[O-])cn3)cc21 ZINC000208247250 570255325 /nfs/dbraw/zinc/25/53/25/570255325.db2.gz JQDDDLKRLHAUEF-OWGFIJSYSA-N 0 1 387.871 4.811 40 30 GJEBMN CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)c1 ZINC000036000626 570550897 /nfs/dbraw/zinc/55/08/97/570550897.db2.gz UDXRTGCTAXXUPU-KEBDBYFISA-N 0 1 375.812 4.751 40 30 GJEBMN O=[N+]([O-])c1cccc(CN=Nc2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1 ZINC000004713114 570636633 /nfs/dbraw/zinc/63/66/33/570636633.db2.gz NYLXTBQEEULCEF-SSDVNMTOSA-N 0 1 387.321 4.517 40 30 GJEBMN CCOc1ccc(Br)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409103651 570698463 /nfs/dbraw/zinc/69/84/63/570698463.db2.gz CUQRYOGJGCSUEZ-ODCIPOBUSA-N 0 1 388.187 4.708 40 30 GJEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000020637741 526497735 /nfs/dbraw/zinc/49/77/35/526497735.db2.gz SVKNHKIMZFFJKB-RXVVDRJESA-N 0 1 380.407 4.510 40 30 GJEBMN Cc1ccc(O)c(/C=N/c2c(Br)cc(O)cc2Br)c1 ZINC000038162486 570346322 /nfs/dbraw/zinc/34/63/22/570346322.db2.gz MMNIIRHGJDPEQB-REZTVBANSA-N 0 1 385.055 4.682 40 30 GJEBMN C(=NNc1nc2ccccc2[nH]1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000005695112 570664513 /nfs/dbraw/zinc/66/45/13/570664513.db2.gz AYEGSNGAKIJLBH-BUVRLJJBSA-N 0 1 378.439 4.862 40 30 GJEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000408913189 231130151 /nfs/dbraw/zinc/13/01/51/231130151.db2.gz TZHZYNFOIXEDBY-MTJSOVHGSA-N 0 1 393.403 4.665 40 30 GJEBMN O=[N+]([O-])c1ccc(-c2ccc(C=NNc3ccc(C(F)(F)F)cn3)o2)cc1 ZINC000035596109 527342878 /nfs/dbraw/zinc/34/28/78/527342878.db2.gz KKRIOVOSYHKGRB-YVNNLAQVSA-N 0 1 376.294 4.715 40 30 GJEBMN C=CCOc1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000039762154 570446022 /nfs/dbraw/zinc/44/60/22/570446022.db2.gz OSTYWAWHMOCSHW-UHFFFAOYSA-N 0 1 384.907 4.756 40 30 GJEBMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000100535692 570512165 /nfs/dbraw/zinc/51/21/65/570512165.db2.gz PAUWAWDGHMBVJO-BOPFTXTBSA-N 0 1 396.903 4.870 40 30 GJEBMN CN(N=CC(=CN=Nc1ccccc1)NN(C)c1ccccc1)c1ccccc1 ZINC000100954983 231008817 /nfs/dbraw/zinc/00/88/17/231008817.db2.gz YKJBLFNLWXENGX-HGJJJYCWSA-N 0 1 384.487 4.699 40 30 GJEBMN CCn1c([N-]N=Cc2ccc(-c3ccccc3C(=O)OC)o2)[nH+]c2ccccc21 ZINC000408692684 231094949 /nfs/dbraw/zinc/09/49/49/231094949.db2.gz SDDNEWZIVKDMFE-OEAKJJBVSA-N 0 1 388.427 4.549 40 30 GJEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1 ZINC000408692306 231095359 /nfs/dbraw/zinc/09/53/59/231095359.db2.gz JMJJDGJZVAUZEC-LPYMAVHISA-N 0 1 389.415 4.979 40 30 GJEBMN O=[N+]([O-])c1ccc(F)c(C=NNc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 ZINC000408733060 231108082 /nfs/dbraw/zinc/10/80/82/231108082.db2.gz VLOPDGCDITUBAZ-WVHIBCRRSA-N 0 1 399.197 4.755 40 30 GJEBMN COc1cc2c(cc1OCc1ccccc1)C=CN(C(=O)c1ccccc1)C2C#N ZINC000001757725 209338442 /nfs/dbraw/zinc/33/84/42/209338442.db2.gz CHGSYFDYPZEUAC-JOCHJYFZSA-N 0 1 396.446 4.966 40 30 GJEBMN COc1cccc(C=Nn2c(=S)[nH]nc2-c2ccc(C(C)(C)C)cc2)c1OC ZINC000019860987 525778470 /nfs/dbraw/zinc/77/84/70/525778470.db2.gz DDCMCTTWNIMUCV-XKZIYDEJSA-N 0 1 396.516 4.805 40 30 GJEBMN CCOc1ccc(/N=C2/SC(Cc3ccccc3OCC)C(=O)N2CC)cc1 ZINC000409145283 528373955 /nfs/dbraw/zinc/37/39/55/528373955.db2.gz NUKUUKDTHJDQJK-QAHCAUCSSA-N 0 1 398.528 4.678 40 30 GJEBMN CN(C)c1ccc(CN=Nc2cc(C(F)(F)F)nc(-c3ccccc3)n2)cc1 ZINC000004713108 570636488 /nfs/dbraw/zinc/63/64/88/570636488.db2.gz ATGSWCPBOODZMO-ZMOGYAJESA-N 0 1 385.393 4.674 40 30 GJEBMN CCC(=O)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1 ZINC000005614551 204142739 /nfs/dbraw/zinc/14/27/39/204142739.db2.gz LRMKCXIYPNGWLC-DJKKODMXSA-N 0 1 381.657 4.907 40 30 GJEBMN Cc1cc(C=NN=c2[nH]c3ccccc3[nH]2)c(C)n1-c1cc([N+](=O)[O-])ccc1C ZINC000408587049 534015042 /nfs/dbraw/zinc/01/50/42/534015042.db2.gz DSBNOCPHMIZFLL-WSDLNYQXSA-N 0 1 388.431 4.633 40 30 GJEBMN COc1ccc(/C=C/C(=O)c2c(O)c(CC=C(C)C)c(OC)cc2OC)cc1 ZINC000004104679 523399828 /nfs/dbraw/zinc/39/98/28/523399828.db2.gz NWEANQPEFZILBL-UKTHLTGXSA-N 0 1 382.456 4.823 40 30 biogenic,in-vitro GJEBMN Cc1cccc(NC(=O)C(=NNc2ccc(Cl)cc2)C(=O)c2ccccc2)c1 ZINC000102939966 524570124 /nfs/dbraw/zinc/57/01/24/524570124.db2.gz CUKQZMDAFRWUBL-LHLOQNFPSA-N 0 1 391.858 4.938 40 30 GJEBMN C[C@@H]1CN(Cc2ccccc2F)CCN1Cc1ccc(C#Cc2ccccc2)cc1 ZINC000057731490 525015366 /nfs/dbraw/zinc/01/53/66/525015366.db2.gz ZLIJMLXQVBSZFM-JOCHJYFZSA-N 0 1 398.525 4.932 40 30 GJEBMN O=C1c2ccccc2C/C1=C\c1cc(Br)cc(Br)c1O ZINC000409373054 534852662 /nfs/dbraw/zinc/85/26/62/534852662.db2.gz SKORZCDWOSMYDW-UXBLZVDNSA-N 0 1 394.062 4.740 40 30 GJEBMN CCCCCCCCCCCCCCCCC1=C(C(=O)OC)NC(N)=N[C@H]1O ZINC000104274688 570300455 /nfs/dbraw/zinc/30/04/55/570300455.db2.gz LGKURTRDLRZUFD-FQEVSTJZSA-N 0 1 395.588 4.731 40 30 GJEBMN CCn1c2ccccc2nc1N=NCc1ccc(OCc2ccccc2C#N)cc1 ZINC000408692652 231095491 /nfs/dbraw/zinc/09/54/91/231095491.db2.gz RQFJNEVSQXBMSK-WGOQTCKBSA-N 0 1 395.466 4.953 40 30 GJEBMN CC1=C[C@@H](CN(C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000030882805 560089676 /nfs/dbraw/zinc/08/96/76/560089676.db2.gz SCMJVHDBYPPNOP-FKBYEOEOSA-N 0 1 392.547 4.979 40 30 biogenic,in-vitro GJEBMN Cc1ccc([C@H](Cc2ccsc2)NCc2ccc(C#CC(C)(C)O)cc2)nc1 ZINC000019215484 570282149 /nfs/dbraw/zinc/28/21/49/570282149.db2.gz DIZHTOKAJSMUCQ-QHCPKHFHSA-N 0 1 390.552 4.648 40 30 GJEBMN Oc1c(Cl)cccc1/C=N/c1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000059475486 570657658 /nfs/dbraw/zinc/65/76/58/570657658.db2.gz ZJEPCHQPYOOSNR-FOKLQQMPSA-N 0 1 384.785 4.652 40 30 GJEBMN CC1=Nc2ccccc2NC(=NC(=O)CN2CCCCC2)[C@H]1c1ccc(F)cc1 ZINC000014607994 570893704 /nfs/dbraw/zinc/89/37/04/570893704.db2.gz DOJJJYCEVKABKU-JOCHJYFZSA-N 0 1 392.478 4.538 40 30 GJEBMN CCOc1cc(C=Nc2nnc[nH]2)ccc1OCc1ccc(Cl)cc1Cl ZINC000100226448 520645121 /nfs/dbraw/zinc/64/51/21/520645121.db2.gz QZKYMYXZOLVHQA-ZVBGSRNCSA-N 0 1 391.258 4.840 40 30 GJEBMN C=CCn1cc(CN2CCN(Cc3ccccc3F)C[C@H]2C)c2ccccc21 ZINC000057731473 519277306 /nfs/dbraw/zinc/27/73/06/519277306.db2.gz UUWKZDMNRYJPFN-LJQANCHMSA-N 0 1 377.507 4.673 40 30 GJEBMN CCCCOc1ccc(CN=Nc2cc(C)nc(-c3ccccc3O)n2)cc1 ZINC000036237444 520854542 /nfs/dbraw/zinc/85/45/42/520854542.db2.gz VJVNVBSOPJUHJQ-HAHDFKILSA-N 0 1 376.460 4.783 40 30 GJEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cc(C)n(-c2ccc(OC)cc2)c1C ZINC000408692221 231094882 /nfs/dbraw/zinc/09/48/82/231094882.db2.gz HMJMTMTUFWVYPI-BUVRLJJBSA-N 0 1 387.487 4.918 40 30 GJEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 ZINC000408692474 231094918 /nfs/dbraw/zinc/09/49/18/231094918.db2.gz NEYUMKCXQSRKII-LPYMAVHISA-N 0 1 389.415 4.979 40 30 GJEBMN Oc1c(Cl)cc(Br)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409095959 231159246 /nfs/dbraw/zinc/15/92/46/231159246.db2.gz BYVPQZNKLSJRNE-SDPNRITHSA-N 0 1 394.578 4.668 40 30 GJEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000020637744 526497875 /nfs/dbraw/zinc/49/78/75/526497875.db2.gz SVKNHKIMZFFJKB-GHTZIAJQSA-N 0 1 380.407 4.510 40 30 GJEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000020637752 526512122 /nfs/dbraw/zinc/51/21/22/526512122.db2.gz SVKNHKIMZFFJKB-WIYYLYMNSA-N 0 1 380.407 4.510 40 30 GJEBMN C[C@@H]1CC(C)(C)N(C)c2ccc(C=[NH+][N-]c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc21 ZINC000208205081 570255296 /nfs/dbraw/zinc/25/52/96/570255296.db2.gz RVYCSFFJYMABTI-LNOXHEFASA-N 0 1 397.435 4.671 40 30 GJEBMN C=CCOc1cccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)c1 ZINC000039759512 570450108 /nfs/dbraw/zinc/45/01/08/570450108.db2.gz QRQMRLGFTYYWIU-UHFFFAOYSA-N 0 1 384.907 4.756 40 30 GJEBMN O/N=C/c1cc(Br)ccc1OCc1cccc(Br)c1 ZINC000226327671 570459866 /nfs/dbraw/zinc/45/98/66/570459866.db2.gz JVMGFPDHWDXEJQ-CAOOACKPSA-N 0 1 385.055 4.599 40 30 GJEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 ZINC000408692529 231095173 /nfs/dbraw/zinc/09/51/73/231095173.db2.gz OMGCPTYUBQEGRN-LPYMAVHISA-N 0 1 389.415 4.979 40 30 GJEBMN CCc1nnc(C2=C(O)C(=Cc3ccc(OC)c4ccccc34)SC2=N)s1 ZINC000136080152 570495111 /nfs/dbraw/zinc/49/51/11/570495111.db2.gz GTJQFEBTAJVBND-AIUYMRRNSA-N 0 1 395.509 4.680 40 30 GJEBMN N#Cc1ccccc1COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000409102101 231160912 /nfs/dbraw/zinc/16/09/12/231160912.db2.gz XXQZBEICQGEWNZ-KKMKTNMSSA-N 0 1 396.372 4.997 40 30 GJEBMN N#Cc1ccccc1COc1ccccc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409098380 534814666 /nfs/dbraw/zinc/81/46/66/534814666.db2.gz LEWVTLQQDKGZDL-KKMKTNMSSA-N 0 1 396.372 4.997 40 30 GJEBMN Cc1[nH]c2ccccc2c1CC=Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O ZINC000054363781 525441886 /nfs/dbraw/zinc/44/18/86/525441886.db2.gz LMBKCVZQQDYNHQ-SRZZPIQSSA-N 0 1 375.457 4.642 40 30 GJEBMN CCOC(=O)Cn1c(C)c(C=NNc2nc3ccccc3s2)c2ccccc21 ZINC000409032918 528919881 /nfs/dbraw/zinc/91/98/81/528919881.db2.gz DWNSCLIFTZCFSM-WSDLNYQXSA-N 0 1 392.484 4.569 40 30 GJEBMN CCOC(=O)Cn1c(C)c(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc21 ZINC000409032918 528919885 /nfs/dbraw/zinc/91/98/85/528919885.db2.gz DWNSCLIFTZCFSM-WSDLNYQXSA-N 0 1 392.484 4.569 40 30 GJEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1sc(C)c(C)c1C#N ZINC000015229926 570903974 /nfs/dbraw/zinc/90/39/74/570903974.db2.gz ONFGHTZMMFZATN-JJFYIABZSA-N 0 1 393.472 4.998 40 30 GJEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000408692080 231095348 /nfs/dbraw/zinc/09/53/48/231095348.db2.gz CXVKOBKSDJSXPA-FYJGNVAPSA-N 0 1 375.388 4.670 40 30 GJEBMN Cn1c2ccccc2nc1NN=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000408652914 231091576 /nfs/dbraw/zinc/09/15/76/231091576.db2.gz IOGLEORFZVIMDC-OEAKJJBVSA-N 0 1 398.495 4.934 40 30 GJEBMN CCCC[P+](CCCC)(CCCC)c1c(=O)cnn(-c2ccccc2)c1[O-] ZINC000004828405 204079970 /nfs/dbraw/zinc/07/99/70/204079970.db2.gz ZETZUFVRCLLFLJ-UHFFFAOYSA-O 0 1 389.500 4.981 40 30 GJEBMN COC(=O)c1ccc(-c2ccc(C=NNc3ccc(C(F)(F)F)cn3)o2)cc1 ZINC000409066542 533944983 /nfs/dbraw/zinc/94/49/83/533944983.db2.gz LNELZMHAFQMESZ-BHGWPJFGSA-N 0 1 389.333 4.593 40 30 GJEBMN C=CCOC(=O)c1cc2[nH]c(-c3ccccc3Br)nc2c(Cl)c1 ZINC000226344081 518978063 /nfs/dbraw/zinc/97/80/63/518978063.db2.gz XTOOBDGOJFMNGM-UHFFFAOYSA-N 0 1 391.652 4.989 40 30 GJEBMN C[C@H]1CC(C)(C)N(C)c2ccc(C=[NH+][N-]c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc21 ZINC000208205124 570255259 /nfs/dbraw/zinc/25/52/59/570255259.db2.gz RVYCSFFJYMABTI-XMOVILSBSA-N 0 1 397.435 4.671 40 30 GJEBMN Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1CN=Nc1ccccc1[N+](=O)[O-] ZINC000006279791 570263006 /nfs/dbraw/zinc/26/30/06/570263006.db2.gz MUTJKHJVSGCIMT-KEBDBYFISA-N 0 1 390.230 4.842 40 30 GJEBMN C=CCOC(=O)c1cc2[nH]c(-c3cccc(Br)c3)nc2c(Cl)c1 ZINC000226344307 570460399 /nfs/dbraw/zinc/46/03/99/570460399.db2.gz ULQAWQWODZARHS-UHFFFAOYSA-N 0 1 391.652 4.989 40 30 GJEBMN CCN1c2cc(C)c(CN=Nc3ccc([N+](=O)[O-])cn3)cc2[C@@H](C)CC1(C)C ZINC000223572462 570471878 /nfs/dbraw/zinc/47/18/78/570471878.db2.gz SBWVMWDPSKOKTE-GIEPYWIESA-N 0 1 381.480 4.856 40 30 GJEBMN O=[N+]([O-])c1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2)=NNc2ccccc2)o1 ZINC000008386666 570679519 /nfs/dbraw/zinc/67/95/19/570679519.db2.gz GJNUUPUZKFKPSG-MFJHHFTMSA-N 0 1 380.320 4.654 40 30 GJEBMN O=[N+]([O-])c1ccccc1-c1ccc(C=NNc2ccc(C(F)(F)F)cn2)o1 ZINC000409072370 231155403 /nfs/dbraw/zinc/15/54/03/231155403.db2.gz BWXAFPSPHWZMIC-YVNNLAQVSA-N 0 1 376.294 4.715 40 30 GJEBMN COC(=O)c1ccccc1-c1ccc(C=NNc2ccc(C(F)(F)F)cn2)o1 ZINC000409073340 534285800 /nfs/dbraw/zinc/28/58/00/534285800.db2.gz YDOWZILOGIMIRQ-BHGWPJFGSA-N 0 1 389.333 4.593 40 30 GJEBMN C=C(C=CC(=O)CC)[C@@H]1c2c(n[nH]c2-c2cccc(OC)c2)C(=O)N1CCC ZINC000101542689 518581926 /nfs/dbraw/zinc/58/19/26/518581926.db2.gz JUWLWBWKBBFMQX-FNJOJKDVSA-N 0 1 379.460 4.566 40 30 GJEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1ccc(Br)s1 ZINC000409105620 534879946 /nfs/dbraw/zinc/87/99/46/534879946.db2.gz NLLJWSRKZYGNFI-UBKPWBPPSA-N 0 1 394.172 4.884 40 30 GJEBMN CC1=CC(C)(C)N(C)c2ccc(C=[NH+][N-]c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc21 ZINC000208436236 570258864 /nfs/dbraw/zinc/25/88/64/570258864.db2.gz QJXPYMAUWZPIBS-CIAFOILYSA-N 0 1 395.419 4.581 40 30 GJEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)cc(Br)c1OC ZINC000035252500 570550598 /nfs/dbraw/zinc/55/05/98/570550598.db2.gz JJTPIJAEXNZJCQ-NVMNQCDNSA-N 0 1 392.278 4.522 40 30 GJEBMN O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)/C(=N/O)S1 ZINC000036633778 570566137 /nfs/dbraw/zinc/56/61/37/570566137.db2.gz UPQOEVSSXPYRDC-AKKXKAEUSA-N 0 1 384.848 4.544 40 30 GJEBMN N#Cc1ccc(Nc2cccc([C@@H]3CCCN3Cc3cc4ccccc4[nH]3)n2)cn1 ZINC000585295417 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ZINC000006386250 570743706 /nfs/dbraw/zinc/74/37/06/570743706.db2.gz MGVRJOWRGIFZDX-AWQFTUOYSA-N 0 1 396.299 4.673 40 30 GJEBMN CCOc1ccccc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000025425736 570751036 /nfs/dbraw/zinc/75/10/36/570751036.db2.gz KANQLIWUKSHGSH-ZXVVBBHZSA-N 0 1 397.522 4.807 40 30 GJEBMN CC(C)c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000020060644 570940856 /nfs/dbraw/zinc/94/08/56/570940856.db2.gz HRJWPPQOSSRTMX-OEAKJJBVSA-N 0 1 379.485 4.756 40 30 GJEBMN O=[N+]([O-])c1cccc(CO/N=C/c2ccc(N3CCCC3)c3ccccc23)c1 ZINC000408595894 231073036 /nfs/dbraw/zinc/07/30/36/231073036.db2.gz XSGQASKXEGKGSE-HZHRSRAPSA-N 0 1 375.428 4.899 40 30 GJEBMN COc1ccc(N2CCN([C@H]3CCCCCCCCCC/C3=N/O)CC2)cc1 ZINC000100964975 136189354 /nfs/dbraw/zinc/18/93/54/136189354.db2.gz CJUWENNSCVVIAQ-FEYWKWKCSA-N 0 1 387.568 4.931 40 30 GJEBMN C=CCOc1ccccc1CN1CCC(n2c(=O)oc3ccc(Cl)cc32)CC1 ZINC000019016106 519069873 /nfs/dbraw/zinc/06/98/73/519069873.db2.gz SQROFCDKPQQMTF-UHFFFAOYSA-N 0 1 398.890 4.650 40 30 GJEBMN C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(CN=Nc3ccc([N+](=O)[O-])cn3)cc21 ZINC000208247293 570255181 /nfs/dbraw/zinc/25/51/81/570255181.db2.gz JQDDDLKRLHAUEF-PGCIDKTFSA-N 0 1 387.871 4.811 40 30 GJEBMN O/N=C1\CCC=CCC[C@@H]1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022929173 570336236 /nfs/dbraw/zinc/33/62/36/570336236.db2.gz WVTXFAAZYZLSMW-CTKFGXGKSA-N 0 1 389.543 4.723 40 30 GJEBMN CC(C)N1c2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2[C@@H](C)CC1(C)C ZINC000223542009 570470496 /nfs/dbraw/zinc/47/04/96/570470496.db2.gz ZUHWKPSXGILSIQ-GIEPYWIESA-N 0 1 381.480 4.936 40 30 GJEBMN O=[N+]([O-])c1ccc(Oc2ccc(C=NN=c3[nH]c4ccccc4s3)cc2)nc1 ZINC000409199897 231178435 /nfs/dbraw/zinc/17/84/35/231178435.db2.gz FNWGZXMEVKRTAV-NHDPSOOVSA-N 0 1 391.412 4.838 40 30 GJEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(N(C)C)cc1 ZINC000408741477 534015379 /nfs/dbraw/zinc/01/53/79/534015379.db2.gz PZBKVTMBHHYNDC-HYARGMPZSA-N 0 1 377.448 4.514 40 30 GJEBMN CC(C)(C)c1ccc(OCCn2cc(C=Nc3nnc[nH]3)c3ccccc32)cc1 ZINC000005726779 519042209 /nfs/dbraw/zinc/04/22/09/519042209.db2.gz BDZRFZJBDPMWNR-ZVHZXABRSA-N 0 1 387.487 4.887 40 30 GJEBMN COc1cc(C=Nc2ccc3[nH]c(-c4ccccc4)nc3c2)cc([N+](=O)[O-])c1O ZINC000059843795 522001269 /nfs/dbraw/zinc/00/12/69/522001269.db2.gz CXPSMLJOENIAJS-WSDLNYQXSA-N 0 1 388.383 4.603 40 30 GJEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OC(=O)c1ccco1 ZINC000033930959 522007706 /nfs/dbraw/zinc/00/77/06/522007706.db2.gz SJAAECFTDVHRKX-MTJSOVHGSA-N 0 1 393.424 4.563 40 30 GJEBMN COc1ccc(/N=C(/CNc2ccc(OC)cc2)Nc2ccc(OC)cc2)cc1 ZINC000004235299 523464907 /nfs/dbraw/zinc/46/49/07/523464907.db2.gz AWDUSCGXEXKSDU-UHFFFAOYSA-N 0 1 391.471 4.967 40 30 GJEBMN CN(N=C(/C=N\N(C)c1ccccc1)/C=N\N(C)c1ccccc1)c1ccccc1 ZINC000104066161 523619826 /nfs/dbraw/zinc/61/98/26/523619826.db2.gz LNTNHRWHOBVRQC-DQIQZUARSA-N 0 1 398.514 4.723 40 30 GJEBMN CCCN(CCC)c1ccc(C=[NH+]Nc2nnc3c4ccccc4nc-3[n-]2)cc1 ZINC000006078061 570465691 /nfs/dbraw/zinc/46/56/91/570465691.db2.gz MWUGUVCXNPJFDN-HZHRSRAPSA-N 0 1 387.491 4.579 40 30 GJEBMN COc1ccc(C=NNc2cc(C)nc3cc4c(cc32)OCO4)c2ccccc12 ZINC000031769275 570505903 /nfs/dbraw/zinc/50/59/03/570505903.db2.gz CKOMSNKOFOULQF-MSXFZWOLSA-N 0 1 385.423 4.880 40 30 GJEBMN Cc1cc(C=C2SC(=N)C(c3nccs3)=C2O)c(C)n1-c1ccccc1 ZINC000033538137 570645560 /nfs/dbraw/zinc/64/55/60/570645560.db2.gz FQTULIKWFAPTHX-OXYLHNFMSA-N 0 1 379.510 4.969 40 30 GJEBMN CC(C)n1cccc1CN1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294494 570718573 /nfs/dbraw/zinc/71/85/73/570718573.db2.gz GWVRTKLXYRLLEH-JOCHJYFZSA-N 0 1 386.503 4.811 40 30 GJEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1 ZINC000408692847 231094891 /nfs/dbraw/zinc/09/48/91/231094891.db2.gz WUFOGDUFKKGIBL-WSDLNYQXSA-N 0 1 393.378 4.810 40 30 GJEBMN CN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CCCC2=O ZINC000409044737 530046679 /nfs/dbraw/zinc/04/66/79/530046679.db2.gz OWXYYWSWUZHUPQ-UHFFFAOYSA-N 0 1 392.282 4.742 40 30 GJEBMN COc1cc(C=C2CCCCC(C(=O)C(F)(F)F)C2=O)cc(Cl)c1O ZINC000408563954 533472677 /nfs/dbraw/zinc/47/26/77/533472677.db2.gz SQYNIISIKQRNJD-FAIWILQLSA-N 0 1 376.758 4.955 40 30 GJEBMN CCCCCCCCCCCC1=C([O-])C(N[C@@H]2CCCC[C@H]2[NH3+])=CC(=O)C1=O ZINC000100393419 519986532 /nfs/dbraw/zinc/98/65/32/519986532.db2.gz ATEGLZMPWLFFLM-RTBURBONSA-N 0 1 390.568 4.615 40 30 biogenic,in-vitro GJEBMN CC(C)n1cccc1CN1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294497 570263820 /nfs/dbraw/zinc/26/38/20/570263820.db2.gz GWVRTKLXYRLLEH-QFIPXVFZSA-N 0 1 386.503 4.811 40 30 GJEBMN COc1ccc(Br)cc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000002339394 570283204 /nfs/dbraw/zinc/28/32/04/570283204.db2.gz NHSPBIKJFCKUIC-ZDLGFXPLSA-N 0 1 395.326 4.642 40 30 GJEBMN CCCCCCCCCCCCCCCCC1=C(C(=O)OC)NC(N)=N[C@@H]1O ZINC000104274683 570300677 /nfs/dbraw/zinc/30/06/77/570300677.db2.gz LGKURTRDLRZUFD-HXUWFJFHSA-N 0 1 395.588 4.731 40 30 GJEBMN Cc1cc(/N=C/c2c3c(cc(Br)c2O)oc2c3CCCC2)no1 ZINC000003176330 570955356 /nfs/dbraw/zinc/95/53/56/570955356.db2.gz GHJIMZWRNPVVPV-UFWORHAWSA-N 0 1 375.222 4.827 40 30 GJEBMN Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3O)S2)cc1 ZINC000408966009 231137152 /nfs/dbraw/zinc/13/71/52/231137152.db2.gz YPRRVXVVZXTKTJ-VGOFMYFVSA-N 0 1 379.268 4.899 40 30 GJEBMN COc1ccc(C=NNc2nc3ccccc3s2)c(OC)c1Br ZINC000020247749 523449586 /nfs/dbraw/zinc/44/95/86/523449586.db2.gz LBDGZXNOVFBQQG-GIJQJNRQSA-N 0 1 392.278 4.522 40 30 GJEBMN C=CC(C)(C)c1c2c(c(O)c3c1oc1c(O)c(O)ccc1c3=O)C=CC(C)(C)O2 ZINC000005447704 560110056 /nfs/dbraw/zinc/11/00/56/560110056.db2.gz XRVLGJCHUWXTDX-UHFFFAOYSA-N 0 1 394.423 4.711 40 30 aggregator,biogenic,in-vivo GJEBMN O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)/C(=N/O)S1 ZINC000036633779 570566120 /nfs/dbraw/zinc/56/61/20/570566120.db2.gz UPQOEVSSXPYRDC-XQEBGNCTSA-N 0 1 384.848 4.544 40 30 GJEBMN O=C(Oc1ccccc1C=NNc1nc2ccccc2[nH]1)c1ccc(Cl)cc1 ZINC000059417082 570656110 /nfs/dbraw/zinc/65/61/10/570656110.db2.gz ZETKHTRHIVNQLF-YDZHTSKRSA-N 0 1 390.830 4.882 40 30 GJEBMN COc1ccc(N2CCN([C@@H]3CCCCCCCCCC/C3=N/O)CC2)cc1 ZINC000100964973 136189286 /nfs/dbraw/zinc/18/92/86/136189286.db2.gz CJUWENNSCVVIAQ-UGUGFTGJSA-N 0 1 387.568 4.931 40 30 GJEBMN Cc1ccc(-c2nn(-c3ccccc3)cc2C=NNc2nc3ccccc3[nH]2)o1 ZINC000408591882 534222473 /nfs/dbraw/zinc/22/24/73/534222473.db2.gz VVKVRSXHGXYRIA-YDZHTSKRSA-N 0 1 382.427 4.763 40 30 GJEBMN COc1ccc(/N=C\c2ccccc2)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000104101068 523471577 /nfs/dbraw/zinc/47/15/77/523471577.db2.gz XNKVFIMTZHMZAK-JCMHNJIXSA-N 0 1 380.469 4.555 40 30 GJEBMN CCCc1ccc(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585295283 570275317 /nfs/dbraw/zinc/27/53/17/570275317.db2.gz SSVCZXJRRWXOHU-QFIPXVFZSA-N 0 1 387.487 4.974 40 30 GJEBMN COc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1Br ZINC000002300946 570281559 /nfs/dbraw/zinc/28/15/59/570281559.db2.gz BUIISBPREAAGCM-ZDLGFXPLSA-N 0 1 395.326 4.642 40 30 GJEBMN C=CCOc1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 ZINC000039750405 570447301 /nfs/dbraw/zinc/44/73/01/570447301.db2.gz ZQHNXDOUFGZPER-UHFFFAOYSA-N 0 1 384.907 4.756 40 30 GJEBMN COc1ccc2ccc(OC)c(C=NNc3ccc(C(F)(F)F)cn3)c2c1 ZINC000409074572 231155475 /nfs/dbraw/zinc/15/54/75/231155475.db2.gz NARSODZEHGXBAW-BHGWPJFGSA-N 0 1 375.350 4.717 40 30 GJEBMN O=C(Oc1ccc(C=NNc2nc3ccccc3o2)cc1)c1c(F)cccc1F ZINC000409013336 534567049 /nfs/dbraw/zinc/56/70/49/534567049.db2.gz MZTJJLZZBYDMTQ-WYMPLXKRSA-N 0 1 393.349 4.771 40 30 GJEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc(Br)cs1 ZINC000409105152 534880160 /nfs/dbraw/zinc/88/01/60/534880160.db2.gz JJBUYPROWBEWIQ-YAXRCOADSA-N 0 1 394.172 4.884 40 30 GJEBMN O=[N+]([O-])c1ccc(C=NN=c2nc(-c3ccc(Cl)cc3)c3ccccc3[nH]2)o1 ZINC000046085337 527346287 /nfs/dbraw/zinc/34/62/87/527346287.db2.gz BOHINOLPQUYGPT-SRZZPIQSSA-N 0 1 393.790 4.897 40 30 GJEBMN O=[N+]([O-])c1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2)=NNc2ccccc2)o1 ZINC000013477881 527347101 /nfs/dbraw/zinc/34/71/01/527347101.db2.gz GJNUUPUZKFKPSG-WACMOMJXSA-N 0 1 380.320 4.654 40 30 GJEBMN CCOc1cc(C#N)ccc1C(=O)Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000098175228 570237844 /nfs/dbraw/zinc/23/78/44/570237844.db2.gz USMBUTVSASHPPZ-UHFFFAOYSA-N 0 1 379.199 4.597 40 30 GJEBMN Cc1cccc(/C=N/c2c(Br)cc(O)cc2Br)c1O ZINC000038162484 570346272 /nfs/dbraw/zinc/34/62/72/570346272.db2.gz NQHUOJSARJJOIH-REZTVBANSA-N 0 1 385.055 4.682 40 30 GJEBMN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000100507686 570506150 /nfs/dbraw/zinc/50/61/50/570506150.db2.gz DOVIPLHGNQPNGK-PDGQHHTCSA-N 0 1 390.512 4.834 40 30 GJEBMN COc1ccc(/N=C/c2ccccc2)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000016921225 570935291 /nfs/dbraw/zinc/93/52/91/570935291.db2.gz XNKVFIMTZHMZAK-PXLXIMEGSA-N 0 1 380.469 4.555 40 30 GJEBMN CC(C)(C)Nc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1 ZINC000328969096 571047903 /nfs/dbraw/zinc/04/79/03/571047903.db2.gz DDEJUKGVFGDMJF-UHFFFAOYSA-N 0 1 397.298 4.701 40 30 GJEBMN Cc1ccc(CC2S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 ZINC000409149852 534133212 /nfs/dbraw/zinc/13/32/12/534133212.db2.gz SMEAOIQBQRCFCH-FVOSJULTSA-N 0 1 378.419 4.818 40 30 GJEBMN C#CCOc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Cl ZINC000409065795 527087509 /nfs/dbraw/zinc/08/75/09/527087509.db2.gz NIQDIHURRNMDDR-LIMNOBDPSA-N 0 1 388.176 4.865 40 30 GJEBMN CCOc1ccc(/N=C2/SC(Cc3ccc(Cl)cc3)C(=O)N2CC)cc1 ZINC000409143683 528374730 /nfs/dbraw/zinc/37/47/30/528374730.db2.gz HZGSWOGRVAIFLK-LQTLECTNSA-N 0 1 388.920 4.933 40 30 GJEBMN Cc1ccc([C@@H](Cc2ccsc2)NCc2ccc(C#CC(C)(C)O)cc2)nc1 ZINC000019215482 570282120 /nfs/dbraw/zinc/28/21/20/570282120.db2.gz DIZHTOKAJSMUCQ-HSZRJFAPSA-N 0 1 390.552 4.648 40 30 GJEBMN Cc1cc(C=C2SC(=N)C(c3nccs3)=C2O)c(C)n1-c1ccccc1 ZINC000136548371 570497009 /nfs/dbraw/zinc/49/70/09/570497009.db2.gz FQTULIKWFAPTHX-IZDDVYCDSA-N 0 1 379.510 4.969 40 30 GJEBMN