smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1cccc(Br)c1 ZINC000408875782 231123636 /nfs/dbraw/zinc/12/36/36/231123636.db2.gz HQZHCINDKSTVSW-UVTDQMKNSA-N 0 1 387.258 3.280 40 10 GGCBMN Cc1ccc(COc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1C ZINC000408808579 231116051 /nfs/dbraw/zinc/11/60/51/231116051.db2.gz JMOXUSXVYKILFS-UHFFFAOYSA-N 0 1 384.819 3.285 40 10 GGCBMN Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1cc(Cl)ccc1Cl ZINC000408998972 231145067 /nfs/dbraw/zinc/14/50/67/231145067.db2.gz JQVVMKLGJSJKDK-QPEQYQDCSA-N 0 1 392.242 3.493 40 10 GGCBMN COc1ccc(/C=C/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000409017496 231146444 /nfs/dbraw/zinc/14/64/44/231146444.db2.gz WYXAKKVVKNHMAW-FKKWJZCKSA-N 0 1 394.452 3.091 40 10 GGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c(OC)c1C ZINC000409246394 231187592 /nfs/dbraw/zinc/18/75/92/231187592.db2.gz HPXWOGIMGXHIDC-RVDMUPIBSA-N 0 1 396.468 3.152 40 10 GGCBMN COc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(N(C)C)nc3)no2)c(O)c1 ZINC000035426306 204205775 /nfs/dbraw/zinc/20/57/75/204205775.db2.gz LDOWDZYOGVPBFQ-KRWDZBQOSA-N 0 1 395.463 3.249 40 10 biogenic,in-vitro GGCBMN CN1CCN(c2ccc(CNC(=S)Nc3c(F)cccc3F)cc2)CC1 ZINC000225776664 206076252 /nfs/dbraw/zinc/07/62/52/206076252.db2.gz GYHFAORDPGUIHA-UHFFFAOYSA-N 0 1 376.476 3.203 40 10 GGCBMN CN1CCN(c2ccc(CNC(=S)Nc3ccc(F)c(F)c3)cc2)CC1 ZINC000225776696 206076412 /nfs/dbraw/zinc/07/64/12/206076412.db2.gz AIAOVPCZVMGYEW-UHFFFAOYSA-N 0 1 376.476 3.203 40 10 GGCBMN COc1cccc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c1OC ZINC000409221889 533387478 /nfs/dbraw/zinc/38/74/78/533387478.db2.gz VPTVKNMWSVZARL-RVDMUPIBSA-N 0 1 396.468 3.152 40 10 GGCBMN CN1CCN(c2ccc(CNC(=O)COc3ccc4c(c3)CCCC4)cc2)CC1 ZINC000222609317 136204909 /nfs/dbraw/zinc/20/49/09/136204909.db2.gz UTLDATGCGBLRIL-UHFFFAOYSA-N 0 1 393.531 3.012 40 10 GGCBMN Cc1c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c2ccccc2n1C ZINC000408818124 533701390 /nfs/dbraw/zinc/70/13/90/533701390.db2.gz ZIZOUTDDNUZRLT-SFQUDFHCSA-N 0 1 375.453 3.318 40 10 GGCBMN Cc1ccc2ccccc2c1COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000408818503 534484504 /nfs/dbraw/zinc/48/45/04/534484504.db2.gz VSKKSKZSJJZAHF-UHFFFAOYSA-N 0 1 386.407 3.477 40 10 GGCBMN O=C1NC(=O)C(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(=O)N1 ZINC000408814437 534783836 /nfs/dbraw/zinc/78/38/36/534783836.db2.gz ZEOPSSVQMUTISU-UHFFFAOYSA-N 0 1 391.210 3.322 40 10 GGCBMN O=C1NC(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2)C(=O)N1 ZINC000408807875 534784984 /nfs/dbraw/zinc/78/49/84/534784984.db2.gz LHJXRKDBQWYFGP-UHFFFAOYSA-N 0 1 391.210 3.322 40 10 GGCBMN Cc1ccccc1N1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])C(=O)NC1=S ZINC000409247993 534820608 /nfs/dbraw/zinc/82/06/08/534820608.db2.gz JGDDSKFUABFSNA-UJHPFZFGSA-N 0 1 393.424 3.291 40 10 GGCBMN Cc1ccccc1N1C(=O)/C(=C/C=C/c2ccc(N(C)C)cc2)C(=O)NC1=S ZINC000409229258 534821480 /nfs/dbraw/zinc/82/14/80/534821480.db2.gz MFPGIILWUJTTKO-GRXZFAKESA-N 0 1 391.496 3.449 40 10 GGCBMN CCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC ZINC000408537576 528146714 /nfs/dbraw/zinc/14/67/14/528146714.db2.gz FTTRQMXFQWZIRP-UHFFFAOYSA-N 0 1 394.855 3.447 40 10 GGCBMN CCCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC ZINC000027532011 564354994 /nfs/dbraw/zinc/35/49/94/564354994.db2.gz XRNAJWUHAFYKEZ-UHFFFAOYSA-N 0 1 397.225 3.226 40 10 GGCBMN CCOc1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1 ZINC000032099615 564396716 /nfs/dbraw/zinc/39/67/16/564396716.db2.gz VHEZMCKMOJNXFC-WJDWOHSUSA-N 0 1 387.233 3.309 40 10 GGCBMN CN1CCN(c2ccc(CNC(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000049740627 564553533 /nfs/dbraw/zinc/55/35/33/564553533.db2.gz BLNNFBGYZUUTQF-UHFFFAOYSA-N 0 1 388.309 3.131 40 10 GGCBMN CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O ZINC000059109618 564692671 /nfs/dbraw/zinc/69/26/71/564692671.db2.gz VHGALGUEXIANAX-UKTHLTGXSA-N 0 1 389.205 3.191 40 10 GGCBMN O=C1C=CC(=NNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1 ZINC000104124031 564952979 /nfs/dbraw/zinc/95/29/79/564952979.db2.gz WALRBFYYKMUYOE-ZCXUNETKSA-N 0 1 377.407 3.166 40 10 GGCBMN Cc1cc(C)c(C)c(O[C@@H](C)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000217024653 570311426 /nfs/dbraw/zinc/31/14/26/570311426.db2.gz LVJKOALWDPZCOX-FQEVSTJZSA-N 0 1 395.547 3.447 40 10 GGCBMN C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000217023442 570311479 /nfs/dbraw/zinc/31/14/79/570311479.db2.gz FTJXOZPRLWLXBI-MRXNPFEDSA-N 0 1 387.911 3.176 40 10 GGCBMN Cc1cc(C)cc(O[C@H](C)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000217033690 570312443 /nfs/dbraw/zinc/31/24/43/570312443.db2.gz FOCVQEOMOSYZGT-LJQANCHMSA-N 0 1 381.520 3.139 40 10 GGCBMN COC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/NC(=O)NC3=O)c1C)CCCC2 ZINC000408771539 570681997 /nfs/dbraw/zinc/68/19/97/570681997.db2.gz HSQCVPNYZWZULJ-NTEUORMPSA-N 0 1 399.472 3.001 40 10 GGCBMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000408776090 570682283 /nfs/dbraw/zinc/68/22/83/570682283.db2.gz UAJFCPFFJZXQFK-ZROIWOOFSA-N 0 1 386.860 3.488 40 10 GGCBMN COc1cc(C)c(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1C(C)C ZINC000001168327 570712736 /nfs/dbraw/zinc/71/27/36/570712736.db2.gz FWSPPISSUJBEJR-LICLKQGHSA-N 0 1 382.416 3.382 40 10 GGCBMN CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c2ccccc12 ZINC000005673359 570735415 /nfs/dbraw/zinc/73/54/15/570735415.db2.gz IXYDSPHOSMIAMA-LDADJPATSA-N 0 1 390.395 3.494 40 10 GGCBMN Cc1cc(N2CCCCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000006792856 1398567916 /nfs/dbraw/zinc/56/79/16/1398567916.db2.gz XAQOCTNEJBCXSN-CPNJWEJPSA-N 0 1 393.443 3.240 40 10 GGCBMN CC(=O)Nc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3C)C2=O)cc1 ZINC000103224476 1410838134 /nfs/dbraw/zinc/83/81/34/1410838134.db2.gz JCQMEMPKUDNBNX-WJDWOHSUSA-N 0 1 394.456 3.108 40 10 GGCBMN CCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000107574650 1411388703 /nfs/dbraw/zinc/38/87/03/1411388703.db2.gz ZTVAKZSJYZJETM-UHFFFAOYSA-N 0 1 380.828 3.057 40 10 GGCBMN CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000107656196 1411396024 /nfs/dbraw/zinc/39/60/24/1411396024.db2.gz MGNKWOOSKLAZAP-BVTUPMQUSA-N 0 1 398.415 3.128 40 10 GGCBMN C=CCOc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Cl)cc1OC ZINC000107939550 1411428741 /nfs/dbraw/zinc/42/87/41/1411428741.db2.gz BTYRDMPGIUQTMC-WJDWOHSUSA-N 0 1 384.819 3.375 40 10 GGCBMN C=CCOc1c(CC=C)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000108103058 1411438809 /nfs/dbraw/zinc/43/88/09/1411438809.db2.gz KWFVXVQQBHDQTA-RGEXLXHISA-N 0 1 390.439 3.450 40 10 GGCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNc1ccccc1F ZINC000108242607 1411457316 /nfs/dbraw/zinc/45/73/16/1411457316.db2.gz WRMVVOYYMDXLKL-NTMALXAHSA-N 0 1 393.802 3.362 40 10 GGCBMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)o1 ZINC000204986741 1433353125 /nfs/dbraw/zinc/35/31/25/1433353125.db2.gz SIYQYJCADBCMMG-FOWTUZBSSA-N 0 1 383.473 3.266 40 10 GGCBMN Cc1ccc(COc2ccc(Cl)cc2C=C2C(=O)NC(=O)NC2=O)cc1C ZINC000408806256 231116311 /nfs/dbraw/zinc/11/63/11/231116311.db2.gz MIHTWCWPNHPVIQ-UHFFFAOYSA-N 0 1 384.819 3.285 40 10 GGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c(C)c1 ZINC000409133287 231169431 /nfs/dbraw/zinc/16/94/31/231169431.db2.gz RXTCIDJBCQUNGU-GZTJUZNOSA-N 0 1 380.469 3.452 40 10 GGCBMN COc1ccc2ccc(OC)c(/C=C3/C(=O)NC(=O)N(C4CCCC4)C3=O)c2c1 ZINC000409197534 231178623 /nfs/dbraw/zinc/17/86/23/231178623.db2.gz IBUJXVRISGBECD-PDGQHHTCSA-N 0 1 394.427 3.261 40 10 GGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1C ZINC000409244940 231186542 /nfs/dbraw/zinc/18/65/42/231186542.db2.gz KVAGNPOANYFQEI-OVCLIPMQSA-N 0 1 387.892 3.435 40 10 GGCBMN CCc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)C(=O)NC1=S ZINC000408779815 529586476 /nfs/dbraw/zinc/58/64/76/529586476.db2.gz LFGVHECGLZXJIU-UKTHLTGXSA-N 0 1 386.860 3.439 40 10 GGCBMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000015013626 207040775 /nfs/dbraw/zinc/04/07/75/207040775.db2.gz GJGILHBPXDVVHK-DHDCSXOGSA-N 0 1 386.860 3.488 40 10 GGCBMN O=C1C=CC(=NNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1 ZINC000016951598 207079629 /nfs/dbraw/zinc/07/96/29/207079629.db2.gz WALRBFYYKMUYOE-ISLYRVAYSA-N 0 1 377.407 3.166 40 10 GGCBMN COc1cccc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c1OC ZINC000409149244 533387827 /nfs/dbraw/zinc/38/78/27/533387827.db2.gz ZQUDMCMQJUMXJP-RVDMUPIBSA-N 0 1 396.468 3.152 40 10 GGCBMN COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OC(C)C ZINC000408870895 533470288 /nfs/dbraw/zinc/47/02/88/533470288.db2.gz XDZCUFCEZTWSFF-WJDWOHSUSA-N 0 1 396.468 3.314 40 10 GGCBMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1 ZINC000001197472 136196168 /nfs/dbraw/zinc/19/61/68/136196168.db2.gz RLSSMMIRLOQLCF-NBVRZTHBSA-N 0 1 377.469 3.118 40 10 GGCBMN COc1ccc(N2CCN(C[C@H](O)COc3ccc4ccccc4c3)CC2)cc1 ZINC000022298826 136203615 /nfs/dbraw/zinc/20/36/15/136203615.db2.gz HIKKSQKDDUVSIB-QFIPXVFZSA-N 0 1 392.499 3.410 40 10 GGCBMN COc1cccc2cc(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)oc21 ZINC000218620584 136203846 /nfs/dbraw/zinc/20/38/46/136203846.db2.gz GAYAFNGUMMWECI-UHFFFAOYSA-N 0 1 379.460 3.123 40 10 GGCBMN CC(C)c1ccccc1OCC(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000222815431 136205002 /nfs/dbraw/zinc/20/50/02/136205002.db2.gz TVOFOPSRERDZAV-UHFFFAOYSA-N 0 1 381.520 3.257 40 10 GGCBMN COc1ccc(CCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1C ZINC000224421093 136207030 /nfs/dbraw/zinc/20/70/30/136207030.db2.gz AOYVLVZXZKKDEF-UHFFFAOYSA-N 0 1 381.520 3.004 40 10 GGCBMN COc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(Cl)c2)C1=O ZINC000409233125 533951616 /nfs/dbraw/zinc/95/16/16/533951616.db2.gz QOTQGYXFWLRSHN-NTEUORMPSA-N 0 1 386.860 3.488 40 10 GGCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(Cl)s3)C(=O)NC2=S)cc1 ZINC000408967159 533994294 /nfs/dbraw/zinc/99/42/94/533994294.db2.gz QEMYKQPRKKAXHC-XYOKQWHBSA-N 0 1 378.862 3.241 40 10 GGCBMN COc1ccc(OC)c(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c1 ZINC000409249695 534223425 /nfs/dbraw/zinc/22/34/25/534223425.db2.gz VEURMEBIAWVSIO-LFIBNONCSA-N 0 1 396.468 3.152 40 10 GGCBMN Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)o1 ZINC000409248625 534248413 /nfs/dbraw/zinc/24/84/13/534248413.db2.gz LPSHPPGJGPCVCQ-MDWZMJQESA-N 0 1 380.347 3.438 40 10 GGCBMN O=C1NC(=O)C(=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)C(=O)N1 ZINC000408802213 534783861 /nfs/dbraw/zinc/78/38/61/534783861.db2.gz XRWVHEDWCLWQRW-UHFFFAOYSA-N 0 1 391.210 3.322 40 10 GGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc(C)c(C)c1 ZINC000408807594 528256583 /nfs/dbraw/zinc/25/65/83/528256583.db2.gz DHAMTWKVFYMVTI-UHFFFAOYSA-N 0 1 394.427 3.031 40 10 GGCBMN COc1ccc(N2CCN(C[C@@H](O)COc3ccc4ccccc4c3)CC2)cc1 ZINC000022298822 536699406 /nfs/dbraw/zinc/69/94/06/536699406.db2.gz HIKKSQKDDUVSIB-JOCHJYFZSA-N 0 1 392.499 3.410 40 10 GGCBMN O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1c[nH]c2ccccc12 ZINC000005173654 564213318 /nfs/dbraw/zinc/21/33/18/564213318.db2.gz ZTVVCLQYAFBQPK-NVNXTCNLSA-N 0 1 382.217 3.392 40 10 GGCBMN C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000216945969 570309899 /nfs/dbraw/zinc/30/98/99/570309899.db2.gz OTYAQTFDYHQCFZ-INIZCTEOSA-N 0 1 387.911 3.176 40 10 GGCBMN CC(C)c1ccc(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000217012119 570310996 /nfs/dbraw/zinc/31/09/96/570310996.db2.gz UHMSITZSEUDLCT-UHFFFAOYSA-N 0 1 381.520 3.257 40 10 GGCBMN Cc1cc(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1Cl ZINC000217011511 570311263 /nfs/dbraw/zinc/31/12/63/570311263.db2.gz UXQANSUQACRYPW-UHFFFAOYSA-N 0 1 387.911 3.095 40 10 GGCBMN C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000217023484 570311496 /nfs/dbraw/zinc/31/14/96/570311496.db2.gz FTJXOZPRLWLXBI-INIZCTEOSA-N 0 1 387.911 3.176 40 10 GGCBMN CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000217026954 570312105 /nfs/dbraw/zinc/31/21/05/570312105.db2.gz JRINHGGRYSPEAA-NRFANRHFSA-N 0 1 385.483 3.051 40 10 GGCBMN CC[C@@H](Oc1ccccc1F)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000217034446 570312266 /nfs/dbraw/zinc/31/22/66/570312266.db2.gz HIHWLWDNGNTDEY-HXUWFJFHSA-N 0 1 385.483 3.051 40 10 GGCBMN CC[C@H](Oc1ccccc1F)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000217034484 570312428 /nfs/dbraw/zinc/31/24/28/570312428.db2.gz HIHWLWDNGNTDEY-FQEVSTJZSA-N 0 1 385.483 3.051 40 10 GGCBMN Cc1cccc(N2C(=O)/C(=C\c3ccc(N4CCCC4)o3)C(=O)NC2=S)c1 ZINC000006478804 570481022 /nfs/dbraw/zinc/48/10/22/570481022.db2.gz IYHZRUBQIOAXJQ-VBKFSLOCSA-N 0 1 381.457 3.020 40 10 GGCBMN Cc1ccc(C)n1-c1cccc(C(=O)NCCc2nc(-c3ccncc3)n[nH]2)c1 ZINC000012115832 570610630 /nfs/dbraw/zinc/61/06/30/570610630.db2.gz JUHRFMRAKMSXHM-UHFFFAOYSA-N 0 1 386.459 3.247 40 10 GGCBMN CCOc1ccc(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000225775954 570616322 /nfs/dbraw/zinc/61/63/22/570616322.db2.gz PYMDTGMECOMYMD-UHFFFAOYSA-N 0 1 384.549 3.324 40 10 GGCBMN CCOc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc([N+](=O)[O-])c1O ZINC000408935524 570686967 /nfs/dbraw/zinc/68/69/67/570686967.db2.gz HOMNINGQNZNXGX-OQLLNIDSSA-N 0 1 395.371 3.141 40 10 GGCBMN Cc1ccc(C)n1-c1ccc(C(=O)N2CCC(CN3CCOCC3)CC2)cc1 ZINC000047423598 570956167 /nfs/dbraw/zinc/95/61/67/570956167.db2.gz WPZWOUMQAKAWLG-UHFFFAOYSA-N 0 1 381.520 3.279 40 10 GGCBMN CCCCN1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)C1=O ZINC000002382440 1398309214 /nfs/dbraw/zinc/30/92/14/1398309214.db2.gz CYEVOAAYXHNMPG-LDADJPATSA-N 0 1 383.423 3.495 40 10 GGCBMN CN(C)c1ccc(NC=C2C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1 ZINC000102621724 1410674987 /nfs/dbraw/zinc/67/49/87/1410674987.db2.gz OHNGUUVGPAAKLS-NBVRZTHBSA-N 0 1 382.464 3.222 40 10 GGCBMN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(C3CCCCCC3)C2=O)c1 ZINC000103121842 1410829405 /nfs/dbraw/zinc/82/94/05/1410829405.db2.gz UVGOMUNBVYGUSM-VBKFSLOCSA-N 0 1 385.420 3.411 40 10 GGCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)/C1=C/C=C/c1ccco1 ZINC000408967811 231138141 /nfs/dbraw/zinc/13/81/41/231138141.db2.gz VBHRATNWVLYXRT-MPQOSVQESA-N 0 1 376.796 3.460 40 10 GGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc1C ZINC000409148846 231172060 /nfs/dbraw/zinc/17/20/60/231172060.db2.gz SQFOTQYLJIGFHZ-LFIBNONCSA-N 0 1 380.469 3.452 40 10 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COc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c(C)c1 ZINC000409233490 231184887 /nfs/dbraw/zinc/18/48/87/231184887.db2.gz KTYLHYYKSGVISH-GZTJUZNOSA-N 0 1 380.469 3.452 40 10 GGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)c1 ZINC000409239867 231185654 /nfs/dbraw/zinc/18/56/54/231185654.db2.gz REDOLROFDYKOLJ-GXDHUFHOSA-N 0 1 386.860 3.488 40 10 GGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc1O ZINC000409240079 231185787 /nfs/dbraw/zinc/18/57/87/231185787.db2.gz OGJPQWNHDGSPMF-MHWRWJLKSA-N 0 1 396.468 3.356 40 10 GGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)cc1C ZINC000409250142 231187680 /nfs/dbraw/zinc/18/76/80/231187680.db2.gz WGTGWSRVVSYOLL-JLHYYAGUSA-N 0 1 386.860 3.488 40 10 GGCBMN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1O ZINC000409339692 231191692 /nfs/dbraw/zinc/19/16/92/231191692.db2.gz KRGYFZIZOHHFKE-MDWZMJQESA-N 0 1 392.483 3.009 40 10 GGCBMN O=C(NN1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])SC1=S)c1cccs1 ZINC000409344453 231193464 /nfs/dbraw/zinc/19/34/64/231193464.db2.gz JHBZDXICHVBTGY-XYOKQWHBSA-N 0 1 391.455 3.203 40 10 GGCBMN CCn1cccc1/C=C1\C(=O)NC(=S)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000409237881 529547234 /nfs/dbraw/zinc/54/72/34/529547234.db2.gz KETRVILVPWCXPL-GXDHUFHOSA-N 0 1 393.390 3.358 40 10 GGCBMN COc1ccc(N2CCN(C(=O)CSc3nc4ccc(C)cc4[nH]3)CC2)cc1 ZINC000013204185 221262510 /nfs/dbraw/zinc/26/25/10/221262510.db2.gz ZHQQPUKGJIIKAZ-UHFFFAOYSA-N 0 1 396.516 3.321 40 10 GGCBMN Nc1c(Cl)cc(NS(=O)(=O)c2cccc3nsnc32)cc1Cl ZINC000019078721 221395421 /nfs/dbraw/zinc/39/54/21/221395421.db2.gz ZIMWLQZSXDKXHC-UHFFFAOYSA-N 0 1 375.262 3.381 40 10 GGCBMN COc1cc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCC(C)C ZINC000409204972 533470487 /nfs/dbraw/zinc/47/04/87/533470487.db2.gz DURPTZDSILBWMX-YBEGLDIGSA-N 0 1 386.448 3.134 40 10 GGCBMN COc1cc(C)c(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc1OC ZINC000408549454 533565291 /nfs/dbraw/zinc/56/52/91/533565291.db2.gz TWCYFMIQLWUQIC-XNTDXEJSSA-N 0 1 396.468 3.152 40 10 GGCBMN CN1CCN(c2ccc(CNC(=O)COc3cccc4c3CCCC4)cc2)CC1 ZINC000096125648 136183981 /nfs/dbraw/zinc/18/39/81/136183981.db2.gz NRTGBUSJNLJUPS-UHFFFAOYSA-N 0 1 393.531 3.012 40 10 GGCBMN Cc1ccc(CSCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000216928566 136203105 /nfs/dbraw/zinc/20/31/05/136203105.db2.gz OELWGSQQSMXUBD-UHFFFAOYSA-N 0 1 383.561 3.296 40 10 GGCBMN COc1ccc(CNC2(Cc3cc(-c4ccc(F)cc4)on3)COC2)c(O)c1 ZINC000067897873 222167751 /nfs/dbraw/zinc/16/77/51/222167751.db2.gz VAGQLAONRPSTAD-UHFFFAOYSA-N 0 1 384.407 3.296 40 10 biogenic,in-vitro GGCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1Cc1cc(C)cc(C)c1 ZINC000408875511 533718512 /nfs/dbraw/zinc/71/85/12/533718512.db2.gz GESXBHCFKSKLQB-UHFFFAOYSA-N 0 1 398.846 3.306 40 10 GGCBMN COc1ccc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c1 ZINC000409125055 534223260 /nfs/dbraw/zinc/22/32/60/534223260.db2.gz IVVBDHSQWRZUPJ-LFIBNONCSA-N 0 1 396.468 3.152 40 10 GGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1cc(C)cc(C)c1 ZINC000408882333 528256133 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GGCBMN CCCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000408870139 528640899 /nfs/dbraw/zinc/64/08/99/528640899.db2.gz VEOLYFKXVWXNCE-VBKFSLOCSA-N 0 1 396.468 3.315 40 10 GGCBMN CCOc1cccc(N2C(=O)/C(=C/C=C/c3ccccc3)C(=O)NC2=S)c1 ZINC000408739510 528659629 /nfs/dbraw/zinc/65/96/29/528659629.db2.gz CJGZVWKBROCTRA-YSRGRYBESA-N 0 1 378.453 3.473 40 10 GGCBMN COCCOc1ccc(-c2noc([C@@H]3CCCN3Cc3ccccc3O)n2)cn1 ZINC000035425442 560080230 /nfs/dbraw/zinc/08/02/30/560080230.db2.gz JURYGUBYJURYAK-KRWDZBQOSA-N 0 1 396.447 3.200 40 10 biogenic,in-vitro GGCBMN CN(C)c1ccc(CN2C[C@H]3CN(C(=O)Cc4ccc(Cl)cc4)C[C@H]32)cc1 ZINC000107249364 570309020 /nfs/dbraw/zinc/30/90/20/570309020.db2.gz SJNYEJROFDBSRH-GHTZIAJQSA-N 0 1 383.923 3.291 40 10 GGCBMN CN(C)c1ccc(CN2C[C@@H]3CN(C(=O)Cc4ccc(Cl)cc4)C[C@H]32)cc1 ZINC000107249360 570309151 /nfs/dbraw/zinc/30/91/51/570309151.db2.gz SJNYEJROFDBSRH-WIYYLYMNSA-N 0 1 383.923 3.291 40 10 GGCBMN Cc1cccc(O[C@H](C)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1C ZINC000217025505 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Cc1ccccc1CSCC(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000216928452 136203095 /nfs/dbraw/zinc/20/30/95/136203095.db2.gz GEMVDCPMNBTWEC-UHFFFAOYSA-N 0 1 383.561 3.296 40 10 GGCBMN CN1CCN(c2ccc(CNC(=O)COc3cccc4ccccc43)cc2)CC1 ZINC000218917069 136203934 /nfs/dbraw/zinc/20/39/34/136203934.db2.gz JBPBHIYQJUFCEL-UHFFFAOYSA-N 0 1 389.499 3.287 40 10 GGCBMN Cc1cccc(CSCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000222748539 136205037 /nfs/dbraw/zinc/20/50/37/136205037.db2.gz FZILTYAGIDLHDA-UHFFFAOYSA-N 0 1 383.561 3.296 40 10 GGCBMN COc1ccc(N2CCN(C[C@@H](O)CO[C@H]3C[C@H](C)CC(C)(C)C3)CC2)cc1 ZINC000055501559 222023402 /nfs/dbraw/zinc/02/34/02/222023402.db2.gz UBJHMGJIUMQJAG-DWLFOUALSA-N 0 1 390.568 3.410 40 10 GGCBMN COc1ccc(CNC2(Cc3cc(COc4ccccc4)on3)COC2)c(O)c1 ZINC000067898166 222167274 /nfs/dbraw/zinc/16/72/74/222167274.db2.gz OAOZLVSPZOLZJH-UHFFFAOYSA-N 0 1 396.443 3.069 40 10 biogenic,in-vitro GGCBMN Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cc(Cl)ccc1Cl ZINC000409001678 534143927 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40 10 GGCBMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)ccc1OC ZINC000409248587 528197929 /nfs/dbraw/zinc/19/79/29/528197929.db2.gz HFDOXYIALWPUMO-RVDMUPIBSA-N 0 1 396.468 3.234 40 10 GGCBMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)o1 ZINC000408818792 528293474 /nfs/dbraw/zinc/29/34/74/528293474.db2.gz QPMPNETYUKUMQD-FOWTUZBSSA-N 0 1 383.473 3.266 40 10 GGCBMN CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc1OC ZINC000409236860 528369051 /nfs/dbraw/zinc/36/90/51/528369051.db2.gz HPQSXQXNYFJTRB-RVDMUPIBSA-N 0 1 396.468 3.234 40 10 GGCBMN CCCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408986725 528641322 /nfs/dbraw/zinc/64/13/22/528641322.db2.gz DELZFTVYLAEPRH-QGOAFFKASA-N 0 1 396.468 3.315 40 10 GGCBMN CCCCOc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000409204374 528657557 /nfs/dbraw/zinc/65/75/57/528657557.db2.gz GFBYAJRBLHRLLC-VBKFSLOCSA-N 0 1 386.448 3.279 40 10 GGCBMN COc1ccc(N2CCN(C[C@@H](O)CO[C@H]3C[C@@H](C)CC(C)(C)C3)CC2)cc1 ZINC000020347303 536699107 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40 10 GGCBMN CN(C)c1ccc(CN2C[C@H]3CN(C(=O)Cc4ccc(Cl)cc4)C[C@@H]32)cc1 ZINC000096244871 570224218 /nfs/dbraw/zinc/22/42/18/570224218.db2.gz SJNYEJROFDBSRH-RXVVDRJESA-N 0 1 383.923 3.291 40 10 GGCBMN COc1ccc(-n2[nH]c(C)c(C=Nc3ccc([N+](=O)[O-])c([N+](=O)[O-])c3)c2=O)cc1 ZINC000100958980 570279734 /nfs/dbraw/zinc/27/97/34/570279734.db2.gz HSAWIBYIKYYNIY-GDNBJRDFSA-N 0 1 397.347 3.230 40 10 GGCBMN Cc1cc(C)c(C)c(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000217012438 570311143 /nfs/dbraw/zinc/31/11/43/570311143.db2.gz BCJYQIKSBNRAKR-UHFFFAOYSA-N 0 1 381.520 3.059 40 10 GGCBMN CCc1ccccc1O[C@@H](C)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000217023833 570311412 /nfs/dbraw/zinc/31/14/12/570311412.db2.gz URPHGEZDCKHJTE-SFHVURJKSA-N 0 1 381.520 3.085 40 10 GGCBMN CC[C@H](Oc1ccccc1C)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000217025813 570312071 /nfs/dbraw/zinc/31/20/71/570312071.db2.gz UTNBKHOQURBTOW-NRFANRHFSA-N 0 1 381.520 3.221 40 10 GGCBMN CN(C)c1ccc(/C=C\c2cc(N(CCO)CCO)c3ccccc3n2)cc1 ZINC000005390384 570437162 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GGCBMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C1=O ZINC000005947716 570736771 /nfs/dbraw/zinc/73/67/71/570736771.db2.gz DBCKBEFWSBMTEB-MHWRWJLKSA-N 0 1 382.376 3.324 40 10 GGCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc(N2CCCCC2)c(F)c1 ZINC000006548251 1398559335 /nfs/dbraw/zinc/55/93/35/1398559335.db2.gz ZKOSHTFGQWNEPP-LFIBNONCSA-N 0 1 397.406 3.071 40 10 GGCBMN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000103224448 1410838269 /nfs/dbraw/zinc/83/82/69/1410838269.db2.gz ULBCFZRRYJXTOY-BOPFTXTBSA-N 0 1 378.388 3.060 40 10 GGCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNc1cccc(F)c1 ZINC000107892612 1411426643 /nfs/dbraw/zinc/42/66/43/1411426643.db2.gz UWERONWULJFLMZ-WQLSENKSSA-N 0 1 393.802 3.362 40 10 GGCBMN C=CCOc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc(Cl)cc1OC ZINC000107939554 1411428759 /nfs/dbraw/zinc/42/87/59/1411428759.db2.gz BTYRDMPGIUQTMC-LFIBNONCSA-N 0 1 384.819 3.375 40 10 GGCBMN