smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1-c1nc2ccccc2[nH]1 ZINC000001433842 212244652 /nfs/dbraw/zinc/24/46/52/212244652.db2.gz DSCOXVLKZAHHHO-AUEPDCJTSA-N 0 2 398.249 5.699 40 30 GKEBLN CC(C)c1ccc(C(=O)C=C(O)C(=O)C=C(O)c2ccc(C(C)C)cc2)cc1 ZINC000018115942 519834349 /nfs/dbraw/zinc/83/43/49/519834349.db2.gz WKQHRMWIKFUUPP-GACBQCINSA-N 0 2 378.468 5.883 40 30 GKEBLN CCCCCCCCCCCCC(=O)NC1=C(O)C(=O)c2ccccc2C1=O ZINC000104106080 519986788 /nfs/dbraw/zinc/98/67/88/519986788.db2.gz IKHHWSJNVMTQHE-UHFFFAOYSA-N 0 2 385.504 5.262 40 30 GKEBLN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(Cl)c(O)c(Cl)c1 ZINC000409074080 534880140 /nfs/dbraw/zinc/88/01/40/534880140.db2.gz XRRUWDYTBPDNBP-CGOBSMCZSA-N 0 2 394.136 5.072 40 30 GKEBLN COc1ccc(/C(=N/O)[C@@H](c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 ZINC000104132298 570298044 /nfs/dbraw/zinc/29/80/44/570298044.db2.gz VSRPXVYUPJAQCY-MOLDEKSUSA-N 0 2 388.678 5.036 40 30 GKEBLN O=C(/C(=N/N=C\c1cc(Cl)cc(Cl)c1O)c1ccccc1)c1ccccc1 ZINC000025693215 570418292 /nfs/dbraw/zinc/41/82/92/570418292.db2.gz YKJLNWKJYMGYQV-UUDJFVIOSA-N 0 2 397.261 5.405 40 30 GKEBLN Cc1ccc(NC(=S)SCc2ccc(Cl)c(Cl)c2)cc1Cl ZINC000006488185 570481521 /nfs/dbraw/zinc/48/15/21/570481521.db2.gz GNNLQJKVZHBVAL-UHFFFAOYSA-N 0 2 376.761 6.806 40 30 GKEBLN CSc1ccc(NC(=S)SCc2ccc3c(c2)OCO3)cc1Cl ZINC000006425407 570479898 /nfs/dbraw/zinc/47/98/98/570479898.db2.gz FVYIPWUQDTYXBK-UHFFFAOYSA-N 0 2 383.947 5.641 40 30 GKEBLN Fc1cccc(CSC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000006511669 570482284 /nfs/dbraw/zinc/48/22/84/570482284.db2.gz MLNSQWIOZMLIOD-UHFFFAOYSA-N 0 2 379.831 6.349 40 30 GKEBLN Cc1cc(/C=N/c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000005530366 570733406 /nfs/dbraw/zinc/73/34/06/570733406.db2.gz NRZZAUQACMHKAD-ZMOGYAJESA-N 0 2 395.890 5.262 40 30 GKEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)c1 ZINC000016525123 570927435 /nfs/dbraw/zinc/92/74/35/570927435.db2.gz BTTCSIBIULKFJU-SSDVNMTOSA-N 0 2 392.802 5.248 40 30 GKEBLN N=c1[nH]nc(-c2cccc(/N=C/c3c4ccccc4cc4ccccc43)c2)s1 ZINC000408718358 231104783 /nfs/dbraw/zinc/10/47/83/231104783.db2.gz UEYSSGPVCXKJTB-AFUMVMLFSA-N 0 2 380.476 5.675 40 30 GKEBLN COc1ccc(/C(=N\O)[C@H](c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 ZINC000018152334 210214814 /nfs/dbraw/zinc/21/48/14/210214814.db2.gz VSRPXVYUPJAQCY-SSPLZPMDSA-N 0 2 388.678 5.036 40 30 GKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccccc3)sc1C2 ZINC000409044232 533262666 /nfs/dbraw/zinc/26/26/66/533262666.db2.gz UQVKOMGUPQOFGA-KEBDBYFISA-N 0 2 385.286 5.236 40 30 GKEBLN CC(C)c1ccc(C(=O)C=C(O)C(=O)C=C(O)c2ccc(C(C)C)cc2)cc1 ZINC000017063584 519834336 /nfs/dbraw/zinc/83/43/36/519834336.db2.gz WKQHRMWIKFUUPP-NQGGHMMCSA-N 0 2 378.468 5.883 40 30 GKEBLN CCCCCCCCCCC=C1C(=O)C(=Nc2ccccc2C)C=C(O)C1O ZINC000100393197 519985378 /nfs/dbraw/zinc/98/53/78/519985378.db2.gz HEGVBGIUTZLQKB-UHFFFAOYSA-N 0 2 383.532 6.176 40 30 biogenic,in-vitro GKEBLN CCCCCCCCCCCCCCOc1ccc(C(O)=CC(=O)OC)cc1 ZINC000100310533 520005795 /nfs/dbraw/zinc/00/57/95/520005795.db2.gz BDIBDCGUTVPOSC-UHFFFAOYSA-N 0 2 390.564 6.512 40 30 GKEBLN O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1 ZINC000408904575 534883380 /nfs/dbraw/zinc/88/33/80/534883380.db2.gz LQINXXHKAUZJRC-UDWIEESQSA-N 0 2 395.396 5.110 40 30 GKEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c1O ZINC000003192720 570332139 /nfs/dbraw/zinc/33/21/39/570332139.db2.gz DIZPQGJPMFZJMN-SRZZPIQSSA-N 0 2 391.408 5.033 40 30 GKEBLN Cc1ccc2sc(-c3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)nc2c1 ZINC000005343099 570434641 /nfs/dbraw/zinc/43/46/41/570434641.db2.gz CORJFLPIVRNWME-WSDLNYQXSA-N 0 2 389.436 5.636 40 30 GKEBLN CC1=C(C(O)=CC(=O)Nc2ccc(Cl)c(Cl)c2)Sc2ccccc2N1 ZINC000005499050 570443163 /nfs/dbraw/zinc/44/31/63/570443163.db2.gz BXGFUCJPWJWHHL-UHFFFAOYSA-N 0 2 393.295 5.340 40 30 GKEBLN Cc1cc(NC(=S)SCc2ccc(Cl)cc2)ccc1Br ZINC000006484547 570481617 /nfs/dbraw/zinc/48/16/17/570481617.db2.gz RBROLQBJSVMMTO-UHFFFAOYSA-N 0 2 386.767 6.262 40 30 GKEBLN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1sc2ccccc2c1C#N ZINC000100931058 570578268 /nfs/dbraw/zinc/57/82/68/570578268.db2.gz DNGPBUVAUMLHGY-GZTJUZNOSA-N 0 2 392.871 5.145 40 30 GKEBLN O=[N+]([O-])c1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1O ZINC000408904838 231128143 /nfs/dbraw/zinc/12/81/43/231128143.db2.gz PJCSVEUFSZHJFN-ZVHZXABRSA-N 0 2 376.456 5.519 40 30 GKEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(C)o3)sc1C2 ZINC000409046117 533263008 /nfs/dbraw/zinc/26/30/08/533263008.db2.gz IULYEPZVPFXQDY-UFWORHAWSA-N 0 2 389.274 5.137 40 30 GKEBLN Cc1cccc(/N=C/c2cc(Br)c(O)c(Br)c2)c1C ZINC000409200121 534578497 /nfs/dbraw/zinc/57/84/97/534578497.db2.gz GUFMFLNDQUMCLZ-QGMBQPNBSA-N 0 2 383.083 5.285 40 30 GKEBLN CCc1ccc2oc(-c3cc(/N=C/c4ccc([N+](=O)[O-])cc4)ccc3O)nc2c1 ZINC000102868311 524061049 /nfs/dbraw/zinc/06/10/49/524061049.db2.gz HPHNHRZLSQLOTM-YDZHTSKRSA-N 0 2 387.395 5.422 40 30 GKEBLN O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Cl)c(O)c(Cl)c1 ZINC000408530125 534783139 /nfs/dbraw/zinc/78/31/39/534783139.db2.gz KTZMDJTVNBGUGT-QPEQYQDCSA-N 0 2 399.686 5.244 40 30 GKEBLN O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2)cc1 ZINC000409095708 534883337 /nfs/dbraw/zinc/88/33/37/534883337.db2.gz IHCPKCKFZVFQIR-UDWIEESQSA-N 0 2 395.396 5.110 40 30 GKEBLN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1sc2ccccc2c1C#N ZINC000100931060 570578313 /nfs/dbraw/zinc/57/83/13/570578313.db2.gz ZWWMSOMIGJRVFQ-GZTJUZNOSA-N 0 2 392.871 5.145 40 30 GKEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 ZINC000059386220 570655685 /nfs/dbraw/zinc/65/56/85/570655685.db2.gz VNYDDEDMNRCFBR-ZVHZXABRSA-N 0 2 376.456 5.519 40 30 GKEBLN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc(F)cc2)c1O ZINC000016450161 570925563 /nfs/dbraw/zinc/92/55/63/570925563.db2.gz LPCZUJPRWNQMTQ-FSJBWODESA-N 0 2 384.794 5.434 40 30 GKEBLN Cc1cc(/C=N/c2ccccc2S)c(C)n1-c1ccc(Br)cc1 ZINC000408786814 231114576 /nfs/dbraw/zinc/11/45/76/231114576.db2.gz WGMKYTMHFIBQSK-CIAFOILYSA-N 0 2 385.330 5.896 40 30 GKEBLN Cc1cccc(-c2nc3cc(/N=C/c4cc(C)cc([N+](=O)[O-])c4O)ccc3o2)c1 ZINC000003162657 203987275 /nfs/dbraw/zinc/98/72/75/203987275.db2.gz JRVVZLXWODDOIZ-FSJBWODESA-N 0 2 387.395 5.476 40 30 GKEBLN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1sc2ccccc2c1C#N ZINC000100931063 211395104 /nfs/dbraw/zinc/39/51/04/211395104.db2.gz KCLSFUJJEYXHGO-XDHOZWIPSA-N 0 2 386.480 5.108 40 30 GKEBLN Oc1c(Cl)cc(Cl)cc1/C=N/c1nc(-c2ccc(Cl)cc2)cs1 ZINC000018154938 207093682 /nfs/dbraw/zinc/09/36/82/207093682.db2.gz HVLNNMDDKZEBPZ-IFRROFPPSA-N 0 2 383.687 6.227 40 30 GKEBLN CC1=C(C#N)c2nc3ccccc3n2C(=O)C1=NNc1cc(-c2ccccc2)[nH]n1 ZINC000101629869 208395456 /nfs/dbraw/zinc/39/54/56/208395456.db2.gz XCQZHOLZEAKCNI-BYYHNAKLSA-N 0 2 393.410 5.179 40 30 GKEBLN CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)S2)cc1 ZINC000005529335 220879988 /nfs/dbraw/zinc/87/99/88/220879988.db2.gz IVJIHNOZKVJPEN-DHDCSXOGSA-N 0 2 393.295 5.153 40 30 GKEBLN CCCCCCCCCCS(=O)(=O)c1n[nH]c(-c2ccccc2Cl)n1 ZINC000097965961 520023397 /nfs/dbraw/zinc/02/33/97/520023397.db2.gz WGYPTWVHNJKMDL-UHFFFAOYSA-N 0 2 383.945 5.040 40 30 GKEBLN COc1ccc(/C(=N\O)[C@@H](c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1 ZINC000016955372 523357125 /nfs/dbraw/zinc/35/71/25/523357125.db2.gz VSRPXVYUPJAQCY-JJTVEENBSA-N 0 2 388.678 5.036 40 30 GKEBLN COc1ccc(CSC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000006411219 524122445 /nfs/dbraw/zinc/12/24/45/524122445.db2.gz PCDLCPXKJFVDIG-UHFFFAOYSA-N 0 2 391.867 6.218 40 30 GKEBLN O=C(/C(=N\N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1)c1ccccc1 ZINC000025693211 570418314 /nfs/dbraw/zinc/41/83/14/570418314.db2.gz YKJLNWKJYMGYQV-YZZGAWCKSA-N 0 2 397.261 5.405 40 30 GKEBLN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc(Cl)cc(Cl)c1O ZINC000005943825 570736693 /nfs/dbraw/zinc/73/66/93/570736693.db2.gz VZICKTHQKGUPOQ-CGOBSMCZSA-N 0 2 394.136 5.072 40 30 GKEBLN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(Cl)cc(Cl)c1O ZINC000005943825 570736695 /nfs/dbraw/zinc/73/66/95/570736695.db2.gz VZICKTHQKGUPOQ-CGOBSMCZSA-N 0 2 394.136 5.072 40 30 GKEBLN Cc1ccc2nc(-c3ccc(C)c(/N=C\c4cc([N+](=O)[O-])ccc4O)c3)oc2c1 ZINC000016348516 570922864 /nfs/dbraw/zinc/92/28/64/570922864.db2.gz KOWDFHZSKLWFGL-FMCGGJTJSA-N 0 2 387.395 5.476 40 30 GKEBLN Cc1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3o2)c(C)c1 ZINC000003043330 209408185 /nfs/dbraw/zinc/40/81/85/209408185.db2.gz OYJVTEKGHYHDRQ-FSJBWODESA-N 0 2 387.395 5.476 40 30 GKEBLN O=[N+]([O-])c1cccc(/C=N/c2cc(C(F)(F)F)ccc2N2CCCCC2)c1O ZINC000005390755 204131045 /nfs/dbraw/zinc/13/10/45/204131045.db2.gz XDFXRIGZYLMQQN-FSJBWODESA-N 0 2 393.365 5.060 40 30 GKEBLN COc1ccc2c(c1)Cc1sc(/N=C\c3c(OC)ccc4ccccc43)nc1-2 ZINC000409039982 533273865 /nfs/dbraw/zinc/27/38/65/533273865.db2.gz DXARXHKNCTYCMQ-CFRMEGHHSA-N 0 2 386.476 5.635 40 30 GKEBLN COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(Cl)c([N+](=O)[O-])c3)nc1-2 ZINC000409045432 533274391 /nfs/dbraw/zinc/27/43/91/533274391.db2.gz GSPDWMZUPUELEE-UKWGHVSLSA-N 0 2 385.832 5.035 40 30 GKEBLN COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccccc3S)c2C)c(C)c1 ZINC000408931521 533954253 /nfs/dbraw/zinc/95/42/53/533954253.db2.gz MRWDZDPAUCPRAI-YDZHTSKRSA-N 0 2 378.497 5.228 40 30 GKEBLN CCCCCCCCCCC=C1C(=O)C(=O)CC(Nc2c(C)cccc2C)C1=O ZINC000085340902 519985718 /nfs/dbraw/zinc/98/57/18/519985718.db2.gz RSZYLCHAJLMPHE-QLYXXIJNSA-N 0 2 397.559 7.134 40 30 biogenic,in-vitro GKEBLN CCCCCCCCCCCC1=C(O)C(NCCc2ccccc2)=CC(=O)C1=O ZINC000100393410 519986750 /nfs/dbraw/zinc/98/67/50/519986750.db2.gz HJIKTVPEZAEHRZ-UHFFFAOYSA-N 0 2 397.559 5.587 40 30 biogenic,in-vitro GKEBLN CCc1ccc2oc(-c3cc(/N=C/c4ccc(Cl)cc4)ccc3O)nc2c1 ZINC000102868329 524060655 /nfs/dbraw/zinc/06/06/55/524060655.db2.gz QFTPAFMPMVOUFJ-ZMOGYAJESA-N 0 2 376.843 6.167 40 30 GKEBLN O=C(C=Cc1ccccc1)C(C(=O)C=Cc1ccccc1)=C(O)c1ccccc1 ZINC000104345369 570301602 /nfs/dbraw/zinc/30/16/02/570301602.db2.gz ZMDNJCKNYGMXBO-YWNVXTCZSA-N 0 2 380.443 5.051 40 30 GKEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1O ZINC000005511407 570443471 /nfs/dbraw/zinc/44/34/71/570443471.db2.gz PXSSPUFWBFGLAR-SSDVNMTOSA-N 0 2 393.786 5.513 40 30 GKEBLN Cc1ccc2oc(-c3ccc(C)c(/N=C\c4cccc([N+](=O)[O-])c4O)c3)nc2c1 ZINC000006216598 570472176 /nfs/dbraw/zinc/47/21/76/570472176.db2.gz JIEREVHGPWPPAW-FMCGGJTJSA-N 0 2 387.395 5.476 40 30 GKEBLN Cc1cc(/C=N/c2cc(-c3nc4ccccc4[nH]3)ccc2C)c(O)c([N+](=O)[O-])c1 ZINC000006622093 570485258 /nfs/dbraw/zinc/48/52/58/570485258.db2.gz AQTOBHBJVIICTL-FSJBWODESA-N 0 2 386.411 5.211 40 30 GKEBLN Cc1c(Br)c(/C=N/c2ccccc2S)c(C)n1-c1ccccc1 ZINC000059104121 570649714 /nfs/dbraw/zinc/64/97/14/570649714.db2.gz GCPUDRLDDYQBSR-CIAFOILYSA-N 0 2 385.330 5.896 40 30 GKEBLN Cc1ccc(/N=C/c2cc(Br)c(O)c(Br)c2)cc1C ZINC000003024832 570723139 /nfs/dbraw/zinc/72/31/39/570723139.db2.gz NZONJNXZENSCOU-QGMBQPNBSA-N 0 2 383.083 5.285 40 30 GKEBLN Cc1ccc(/N=C/c2cc(Br)c(O)c(Br)c2)c(C)c1 ZINC000005542263 570733461 /nfs/dbraw/zinc/73/34/61/570733461.db2.gz SLNXDPKGZWNRAU-QGMBQPNBSA-N 0 2 383.083 5.285 40 30 GKEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1O ZINC000409104161 231161832 /nfs/dbraw/zinc/16/18/32/231161832.db2.gz FXXTUNWKLPTUQR-ZVHZXABRSA-N 0 2 376.456 5.519 40 30 GKEBLN CCCCCCCCCCC=C1C(=O)C(=Nc2cccc(C)c2)C=C(O)C1O ZINC000100393417 519985955 /nfs/dbraw/zinc/98/59/55/519985955.db2.gz IAZDCINNXXFUFQ-UHFFFAOYSA-N 0 2 383.532 6.176 40 30 biogenic,in-vitro GKEBLN O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)cc1 ZINC000409105542 534883325 /nfs/dbraw/zinc/88/33/25/534883325.db2.gz ILXWBIXDMJIEPA-UDWIEESQSA-N 0 2 395.396 5.110 40 30 GKEBLN O=C(/C(=N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1)c1ccccc1 ZINC000025693218 570418113 /nfs/dbraw/zinc/41/81/13/570418113.db2.gz YKJLNWKJYMGYQV-YNRWYYTJSA-N 0 2 397.261 5.405 40 30 GKEBLN Cc1ccc2nc(-c3ccc(C)c(/N=C/c4cc([N+](=O)[O-])ccc4O)c3)oc2c1 ZINC000005418086 570438570 /nfs/dbraw/zinc/43/85/70/570438570.db2.gz KOWDFHZSKLWFGL-FSJBWODESA-N 0 2 387.395 5.476 40 30 GKEBLN Cc1ccc(C)c(/N=C/c2cc(Br)c(O)c(Br)c2)c1 ZINC000005541920 570444740 /nfs/dbraw/zinc/44/47/40/570444740.db2.gz PFGXEXDLUIWMBV-QGMBQPNBSA-N 0 2 383.083 5.285 40 30 GKEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)c1O ZINC000006651530 570485896 /nfs/dbraw/zinc/48/58/96/570485896.db2.gz DONBKRAJNKZWDC-SSDVNMTOSA-N 0 2 392.802 5.248 40 30 GKEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(-c4ccc(Cl)cc4)oc3c2)c1 ZINC000003102938 570504045 /nfs/dbraw/zinc/50/40/45/570504045.db2.gz FEIXMGVYPKCWLH-SSDVNMTOSA-N 0 2 393.786 5.513 40 30 GKEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1 ZINC000005003842 570652787 /nfs/dbraw/zinc/65/27/87/570652787.db2.gz PBMISQHPWYEJMI-SSDVNMTOSA-N 0 2 393.786 5.513 40 30 GKEBLN COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(Cl)cc3Cl)nc1-2 ZINC000409049670 533273533 /nfs/dbraw/zinc/27/35/33/533273533.db2.gz XRBLEBGUKMJEQO-NKVSQWTQSA-N 0 2 375.280 5.780 40 30 GKEBLN C=CCc1cc([N+](=O)[O-])cc(/C=N/c2cccn3cc(-c4ccccc4)nc23)c1O ZINC000012042883 519133689 /nfs/dbraw/zinc/13/36/89/519133689.db2.gz GLWGMKMWGZEHER-ZVHZXABRSA-N 0 2 398.422 5.094 40 30 GKEBLN CCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100494974 520027361 /nfs/dbraw/zinc/02/73/61/520027361.db2.gz CMDKMXCYSLGVFU-UHFFFAOYSA-N 0 2 389.302 5.321 40 30 GKEBLN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccccc3S)c2C)cc1 ZINC000408782529 528196069 /nfs/dbraw/zinc/19/60/69/528196069.db2.gz JTSMTEWBEIAHCB-OEAKJJBVSA-N 0 2 378.497 5.310 40 30 GKEBLN CC(C)c1ccc(C(=O)C=C(O)C(=O)C=C(O)c2ccc(C(C)C)cc2)cc1 ZINC000104192565 570298942 /nfs/dbraw/zinc/29/89/42/570298942.db2.gz WKQHRMWIKFUUPP-RNIAWFEPSA-N 0 2 378.468 5.883 40 30 GKEBLN O=C(C=Cc1ccccc1)C(C(=O)C=Cc1ccccc1)=C(O)c1ccccc1 ZINC000104345356 570301589 /nfs/dbraw/zinc/30/15/89/570301589.db2.gz ZMDNJCKNYGMXBO-YGGBKCGDSA-N 0 2 380.443 5.051 40 30 GKEBLN COc1ccc2c(c1)Cc1sc(/N=C\c3c(Cl)cccc3Cl)nc1-2 ZINC000409041649 533274048 /nfs/dbraw/zinc/27/40/48/533274048.db2.gz KINCOOIFXQBKQT-NKVSQWTQSA-N 0 2 375.280 5.780 40 30 GKEBLN CCCCCCCCCCCc1c(O)c2[nH]c3ccccc3sc=2c(=O)c1=O ZINC000100392834 520018044 /nfs/dbraw/zinc/01/80/44/520018044.db2.gz JEKFSIONWFAFNT-UHFFFAOYSA-N 0 2 399.556 5.453 40 30 biogenic,in-vitro GKEBLN Oc1c(Cl)cc(Cl)cc1/C=N\c1nc(-c2ccc(Cl)cc2)cs1 ZINC000102546995 526323932 /nfs/dbraw/zinc/32/39/32/526323932.db2.gz HVLNNMDDKZEBPZ-SCDVKCJHSA-N 0 2 383.687 6.227 40 30 GKEBLN O=C(/C(=N\N=C\c1cc(Cl)cc(Cl)c1O)c1ccccc1)c1ccccc1 ZINC000004582639 527592548 /nfs/dbraw/zinc/59/25/48/527592548.db2.gz YKJLNWKJYMGYQV-JMFVNPTESA-N 0 2 397.261 5.405 40 30 GKEBLN CCCCCCCCCCCCOc1ccc(C(O)=CC(=O)OCC)cc1 ZINC000104131697 570298053 /nfs/dbraw/zinc/29/80/53/570298053.db2.gz QQDSFCLBGPZSQQ-UHFFFAOYSA-N 0 2 376.537 6.122 40 30 GKEBLN O=C(C=Cc1ccccc1)C(C(=O)C=Cc1ccccc1)=C(O)c1ccccc1 ZINC000104345364 570301622 /nfs/dbraw/zinc/30/16/22/570301622.db2.gz ZMDNJCKNYGMXBO-JQNBNMKOSA-N 0 2 380.443 5.051 40 30 GKEBLN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O ZINC000036005103 570550882 /nfs/dbraw/zinc/55/08/82/570550882.db2.gz AQXCYDUGFAOTOS-MFKUBSTISA-N 0 2 390.483 5.279 40 30 GKEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1 ZINC000006244181 230844756 /nfs/dbraw/zinc/84/47/56/230844756.db2.gz BVJVRGCASVKFOM-SSDVNMTOSA-N 0 2 393.786 5.513 40 30 GKEBLN O=[N+]([O-])c1ccc(O)c(/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)c1 ZINC000409092604 231157865 /nfs/dbraw/zinc/15/78/65/231157865.db2.gz VQFDSOQSKNRZCX-ZMOGYAJESA-N 0 2 392.455 5.224 40 30 GKEBLN