smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCCSc1ccc(Cl)c(Cl)c1)NC1(C(=O)N[O-])Cc2ccccc2C1 ZINC000026382083 563031449 /nfs/dbraw/zinc/03/14/49/563031449.db2.gz LMNYCZICCBTEFX-UHFFFAOYSA-N -1 3 439.364 4.025 1 30 IIEFHM CCCCCC[C@H](CC(=O)N[O-])S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1 ZINC000029389819 563078913 /nfs/dbraw/zinc/07/89/13/563078913.db2.gz DLSHWTXXGZXIQU-QGZVFWFLSA-N -1 3 427.563 4.025 1 30 IIEFHM CC(=O)N1c2nc[n-]c(=O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000040879124 563109661 /nfs/dbraw/zinc/10/96/61/563109661.db2.gz OWJCPAIAFPTPMF-GOSISDBHSA-N -1 3 447.322 4.240 1 30 IIEFHM Cc1cc([C@@H](O)C[N+](=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c([N-]c2ccc(C#N)cc2)n1 ZINC000066262703 563160898 /nfs/dbraw/zinc/16/08/98/563160898.db2.gz LYZSNZICCJSPOZ-IBGZPJMESA-N -1 3 449.423 4.324 1 30 IIEFHM CCCC[C@@](C)(O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000072180171 563166757 /nfs/dbraw/zinc/16/67/57/563166757.db2.gz VLDUXJUTMLEOGX-NTKDMRAZSA-N -1 3 430.497 4.003 1 30 IIEFHM CCCC[C@@](C)(O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000072180171 563166758 /nfs/dbraw/zinc/16/67/58/563166758.db2.gz VLDUXJUTMLEOGX-NTKDMRAZSA-N -1 3 430.497 4.003 1 30 IIEFHM C=C(C)/C=C\C(=C)S(=O)(=O)[N-][C@@H](/C(=C/c1ccco1)[N+](=O)[O-])c1ccc(OC)cc1 ZINC000084757039 563179420 /nfs/dbraw/zinc/17/94/20/563179420.db2.gz FYGDPWWCZSDJES-YMOUPTNXSA-N -1 3 430.482 4.213 1 30 IIEFHM COC(=O)c1cc(/N=C/c2ccc(/C=N/c3ccc(O)c(C(=O)OC)c3)cc2)ccc1[O-] ZINC000012403168 562981836 /nfs/dbraw/zinc/98/18/36/562981836.db2.gz ARHPTSHNXMEGFT-BKHCZYBLSA-N -1 3 432.432 4.172 1 30 IIEFHM CCCCCCCC[C@@](Cc1cccnc1)(C(=O)N[O-])S(=O)(=O)c1ccc(OC)cc1 ZINC000034801918 563087519 /nfs/dbraw/zinc/08/75/19/563087519.db2.gz IQNGGJYKFADFHE-HSZRJFAPSA-N -1 3 448.585 4.101 1 30 IIEFHM Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCCCC3)cc2)c2ccccc2n1 ZINC000036351974 563093510 /nfs/dbraw/zinc/09/35/10/563093510.db2.gz VRUYZVHIDJWWTM-UHFFFAOYSA-N -1 3 447.535 4.450 1 30 IIEFHM O=C(CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)c(F)c1)N[O-] ZINC000040575672 563105304 /nfs/dbraw/zinc/10/53/04/563105304.db2.gz PQYBERAGEQHOJL-UHFFFAOYSA-N -1 3 427.476 4.323 1 30 IIEFHM CC(C)Oc1c([O-])c(C(=O)Nc2ccc(NC(=N)N)nc2)cc2cc3ccccc3cc21 ZINC000026168001 563029344 /nfs/dbraw/zinc/02/93/44/563029344.db2.gz MENLBUIMKCRBIQ-UHFFFAOYSA-N -1 3 429.480 4.038 1 30 IIEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](CC(C)C)c1nc2cc(C(F)(F)F)ccc2[nH]1 ZINC000029336605 563078296 /nfs/dbraw/zinc/07/82/96/563078296.db2.gz QVXRAVFETVTALN-DYVFJYSZSA-N -1 3 442.482 4.343 1 30 IIEFHM CCCCCC[C@@H](CC(=O)N[O-])S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1 ZINC000029389816 563078889 /nfs/dbraw/zinc/07/88/89/563078889.db2.gz DLSHWTXXGZXIQU-KRWDZBQOSA-N -1 3 427.563 4.025 1 30 IIEFHM CCCCCCCCCCCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](C(=O)NC)C(C)(C)C ZINC000034801750 563087509 /nfs/dbraw/zinc/08/75/09/563087509.db2.gz JPKRVTXRYYGNMK-TZIWHRDSSA-N -1 3 441.657 4.476 1 30 IIEFHM Cc1cc(COc2ccc(C(=O)NCC3(C(=O)N[O-])CCCCC3)cc2)c2ccccc2n1 ZINC000036351995 563093480 /nfs/dbraw/zinc/09/34/80/563093480.db2.gz VWGRXRDSZRYUEN-UHFFFAOYSA-N -1 3 447.535 4.308 1 30 IIEFHM COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OCCCCCCC(=O)N[O-] ZINC000045357284 563132754 /nfs/dbraw/zinc/13/27/54/563132754.db2.gz CNAYRPIRUOIQNH-UHFFFAOYSA-N -1 3 442.491 4.224 1 30 IIEFHM CCO[P@](=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@H]1C(=O)N[O-] ZINC000058583411 563145272 /nfs/dbraw/zinc/14/52/72/563145272.db2.gz PTSHMCCZVCAMNJ-GTYOFVGBSA-N -1 3 436.448 4.141 1 30 IIEFHM O=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1no[n-]c1=O ZINC000082153618 563173499 /nfs/dbraw/zinc/17/34/99/563173499.db2.gz CGEIKBLLWKMFGW-UHFFFAOYSA-N -1 3 437.227 4.150 1 30 IIEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C ZINC000003821592 562938840 /nfs/dbraw/zinc/93/88/40/562938840.db2.gz AAPPTEGQHHRRCP-NJNPRVFISA-N -1 3 441.572 4.242 1 30 IIEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccs1 ZINC000011688041 562979134 /nfs/dbraw/zinc/97/91/34/562979134.db2.gz LPRBYIANGHPFSM-ZCNNSNEGSA-N -1 3 442.581 4.018 1 30 IIEFHM O=C(N[O-])[C@@H]1CSc2c(-c3ccccc3)c(Cc3cccc4ccccc43)cc(=O)n21 ZINC000029046674 563072609 /nfs/dbraw/zinc/07/26/09/563072609.db2.gz DIHZVRYMGUIJJW-NRFANRHFSA-N -1 3 428.513 4.412 1 30 IIEFHM CC(C)(C)c1ccc(CCNC(=S)NCc2ccc([N-]S(C)(=O)=O)c(F)c2)cc1 ZINC000013672850 563000087 /nfs/dbraw/zinc/00/00/87/563000087.db2.gz VUZCEJJRXIYWBZ-UHFFFAOYSA-N -1 3 437.606 4.113 1 30 IIEFHM COc1ccc(-n2nc(C#CCN([O-])C(=O)c3ccncc3)cc2-c2ccc(C)cc2)cc1 ZINC000028087703 563050217 /nfs/dbraw/zinc/05/02/17/563050217.db2.gz ZCQVKNPBTMNOQD-UHFFFAOYSA-N -1 3 438.487 4.134 1 30 IIEFHM CCCCCCCCCCOc1ccc(-c2nnn(CCCCc3nnn[n-]3)n2)cc1 ZINC000043409508 563120243 /nfs/dbraw/zinc/12/02/43/563120243.db2.gz FVBQITUBXMPRLH-UHFFFAOYSA-N -1 3 426.569 4.396 1 30 IIEFHM CCCCCCCCCCOc1ccc(-c2nnn(CCCCc3nn[n-]n3)n2)cc1 ZINC000043409508 563120244 /nfs/dbraw/zinc/12/02/44/563120244.db2.gz FVBQITUBXMPRLH-UHFFFAOYSA-N -1 3 426.569 4.396 1 30 IIEFHM O=C(Nc1ccc([N+](=O)[O-])cc1)c1nn(-c2ccccc2)cc1/N=C/c1cccc([O-])c1 ZINC000045337055 563131585 /nfs/dbraw/zinc/13/15/85/563131585.db2.gz KKSGIQSQQXBMCO-ZVHZXABRSA-N -1 3 427.420 4.489 1 30 IIEFHM CCCCCCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)N[O-] ZINC000058533842 563144033 /nfs/dbraw/zinc/14/40/33/563144033.db2.gz FITSVZFOIGFQQI-UGDMGKLASA-N -1 3 446.484 4.043 1 30 IIEFHM O=C(N[O-])c1nc2ccccc2c2c1CN(c1ccc(OCc3ccccc3)cc1)C2=O ZINC000071318825 563162190 /nfs/dbraw/zinc/16/21/90/563162190.db2.gz AUSYXXOLFARXLL-UHFFFAOYSA-N -1 3 425.444 4.093 1 30 IIEFHM CC(C)=CC[C@H](OC(=O)Cc1c[nH]c2ccccc12)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000028771368 563064406 /nfs/dbraw/zinc/06/44/06/563064406.db2.gz KWEFSGAPTWOFSV-QFIPXVFZSA-N -1 3 445.471 4.395 1 30 IIEFHM CC(C)=CC[C@H](OC(=O)Cc1c[nH]c2ccccc12)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000028771368 563064408 /nfs/dbraw/zinc/06/44/08/563064408.db2.gz KWEFSGAPTWOFSV-QFIPXVFZSA-N -1 3 445.471 4.395 1 30 IIEFHM CC[C@@H](Cn1cc(C#N)c2ccccc21)[N-]S(=O)(=O)c1c(N)cc(Cl)cc1Cl ZINC000043195550 563119269 /nfs/dbraw/zinc/11/92/69/563119269.db2.gz KLTYQAJNDLZNSD-AWEZNQCLSA-N -1 3 437.352 4.159 1 30 IIEFHM C=C(C)c1ccc(N2CC[C@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 ZINC000045347361 563131979 /nfs/dbraw/zinc/13/19/79/563131979.db2.gz NNZZXQHYOLMHKT-DZZUKKPASA-N -1 3 440.949 4.269 1 30 IIEFHM COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c([O-])c1CN(C)CCCN(C)C ZINC000028896999 563068861 /nfs/dbraw/zinc/06/88/61/563068861.db2.gz USLPZPFTHVQJSD-VAWYXSNFSA-N -1 3 446.975 4.342 1 30 IIEFHM N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc([O-])cc3F)C2=S)cc1C(F)(F)F ZINC000034806475 563087983 /nfs/dbraw/zinc/08/79/83/563087983.db2.gz STEOIDKTSDJLHB-UHFFFAOYSA-N -1 3 435.402 4.483 1 30 IIEFHM CCCCCCCCCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[O-] ZINC000049756666 563139252 /nfs/dbraw/zinc/13/92/52/563139252.db2.gz WNTWFQPDGSSCIF-CRGRJFMMSA-N -1 3 445.604 4.117 1 30 IIEFHM CC(C)ON([C@@H](C(=O)N[O-])C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1 ZINC000043075520 563118309 /nfs/dbraw/zinc/11/83/09/563118309.db2.gz UMEYNLZNXJZVAP-JOCHJYFZSA-N -1 3 448.585 4.338 1 30 IIEFHM CC(C)=CC[C@@]12OC[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cc6c(c5O[C@]431)C=CC(C)(C)O6)C2=O ZINC000095591597 563190265 /nfs/dbraw/zinc/19/02/65/563190265.db2.gz CDIIOQLRYIQLOZ-JBWNBHLOSA-N -1 3 434.488 4.161 1 30 IIEFHM CCC[C@@H](C(=O)N[O-])[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O ZINC000013490342 562990189 /nfs/dbraw/zinc/99/01/89/562990189.db2.gz FYOBGEVGGRZAKF-DHIUTWEWSA-N -1 3 447.535 4.397 1 30 IIEFHM CS(=O)(=O)[N-]c1ccc(CNC(=S)NC(c2ccccc2)c2ccccc2)cc1F ZINC000013672922 563000122 /nfs/dbraw/zinc/00/01/22/563000122.db2.gz SWMKOOAWFQFTCD-UHFFFAOYSA-N -1 3 443.569 4.362 1 30 IIEFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cc(C#N)ccc2-c2nnn[n-]2)cc1 ZINC000013823667 563010313 /nfs/dbraw/zinc/01/03/13/563010313.db2.gz LATFLKWVARBGTD-UHFFFAOYSA-N -1 3 447.930 4.138 1 30 IIEFHM CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cc(C#N)ccc2-c2nn[n-]n2)cc1 ZINC000013823667 563010314 /nfs/dbraw/zinc/01/03/14/563010314.db2.gz LATFLKWVARBGTD-UHFFFAOYSA-N -1 3 447.930 4.138 1 30 IIEFHM CCCCCCCCCCCCCCCCCCNC(=O)[C@H](CO)[N-]S(C)(=O)=O ZINC000043463172 563120537 /nfs/dbraw/zinc/12/05/37/563120537.db2.gz JOHFYLXCZUBOGN-NRFANRHFSA-N -1 3 434.687 4.274 1 30 IIEFHM O=C(N/C=N/c1cc([N+](=O)[O-])c(-c2ccncc2)n1-c1ccccc1)c1cccc([O-])c1 ZINC000045302860 563129721 /nfs/dbraw/zinc/12/97/21/563129721.db2.gz VHFBOWLPWXROMI-UHFFFAOYSA-N -1 3 427.420 4.243 1 30 IIEFHM Cc1cc([C@H](O)C[N+](=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c([N-]c2ccc(C#N)cc2)n1 ZINC000066262701 563160936 /nfs/dbraw/zinc/16/09/36/563160936.db2.gz LYZSNZICCJSPOZ-LJQANCHMSA-N -1 3 449.423 4.324 1 30 IIEFHM COc1ccc2nc3c([O-])n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(C)nc-3c2c1 ZINC000013638915 562998377 /nfs/dbraw/zinc/99/83/77/562998377.db2.gz ZXHJBZNJUGTASZ-VULFUBBASA-N -1 3 445.523 4.045 1 30 IIEFHM CC(C)=CC[C@@H](OC(=O)C(Cl)(Cl)Cl)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000013740802 563003164 /nfs/dbraw/zinc/00/31/64/563003164.db2.gz WMHGODXWEHOVFH-CYBMUJFWSA-N -1 3 433.671 4.042 1 30 IIEFHM CC(C)=CC[C@@H](OC(=O)C(Cl)(Cl)Cl)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000013740802 563003166 /nfs/dbraw/zinc/00/31/66/563003166.db2.gz WMHGODXWEHOVFH-CYBMUJFWSA-N -1 3 433.671 4.042 1 30 IIEFHM COc1ccc(/C=C/C(=O)c2c([O-])c(C3CCN(C)CC3)c(OC)cc2OC)c(OC)c1 ZINC000028871211 563067576 /nfs/dbraw/zinc/06/75/76/563067576.db2.gz UMWWUIWRZBGCBP-VQHVLOKHSA-N -1 3 441.524 4.132 1 30 IIEFHM O=C(N[O-])[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1 ZINC000035271699 563089730 /nfs/dbraw/zinc/08/97/30/563089730.db2.gz DTXSHIHLPJTPHO-DEOSSOPVSA-N -1 3 432.520 4.282 1 30 IIEFHM O=C(N[O-])[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1 ZINC000035271695 563089732 /nfs/dbraw/zinc/08/97/32/563089732.db2.gz DTXSHIHLPJTPHO-XMMPIXPASA-N -1 3 432.520 4.282 1 30 IIEFHM Cc1cc(OCc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1 ZINC000040951866 563114088 /nfs/dbraw/zinc/11/40/88/563114088.db2.gz VMQGJUBJOLUGES-PMACEKPBSA-N -1 3 433.508 4.373 1 30 IIEFHM CC(C)ON([C@H](C(=O)N[O-])C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1 ZINC000043075517 563118322 /nfs/dbraw/zinc/11/83/22/563118322.db2.gz UMEYNLZNXJZVAP-QFIPXVFZSA-N -1 3 448.585 4.338 1 30 IIEFHM CCCCCCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-] ZINC000013472476 562988069 /nfs/dbraw/zinc/98/80/69/562988069.db2.gz FITSVZFOIGFQQI-UVDDSOTQSA-N -1 3 446.484 4.043 1 30 IIEFHM CC(C)C[C@H](C(=O)N[O-])c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028458911 563054854 /nfs/dbraw/zinc/05/48/54/563054854.db2.gz SCZJDAUONXBNGD-KRWDZBQOSA-N -1 3 440.525 4.005 1 30 IIEFHM CC(C)(C)c1ccc(CN(O)C(=S)NCc2ccc([N-]S(C)(=O)=O)c(F)c2)cc1 ZINC000028462075 563055210 /nfs/dbraw/zinc/05/52/10/563055210.db2.gz GWGPRDUXRUCJSV-UHFFFAOYSA-N -1 3 439.578 4.172 1 30 IIEFHM CCOc1ccc(S(=O)(=O)NC2=C/C(=N\c3ccc([O-])cc3)C(=O)c3ccccc32)cc1 ZINC000055751638 563142579 /nfs/dbraw/zinc/14/25/79/563142579.db2.gz MVFAWPVSAPTJLU-WJTDDFOZSA-N -1 3 448.500 4.079 1 30 IIEFHM CC(=O)OC[C@@H](C)c1c([O-])c(OC(C)=O)c2c(c1O)C(=O)C(=O)C1C(C)(C)CCC[C@]21C ZINC000034609642 291378165 /nfs/dbraw/zinc/37/81/65/291378165.db2.gz KSHBYAFCTIHCOD-YDGUKXNOSA-N -1 3 446.496 4.166 1 30 biogenic,in-vitro IIEFHM CC(=O)OC[C@@H](C)c1c([O-])c2c(c(OC(C)=O)c1O)[C@@]1(C)CCCC(C)(C)C1C(=O)C2=O ZINC000034609642 291378168 /nfs/dbraw/zinc/37/81/68/291378168.db2.gz KSHBYAFCTIHCOD-YDGUKXNOSA-N -1 3 446.496 4.166 1 30 biogenic,in-vitro IIEFHM CCO[P@](=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-] ZINC000028006713 563049460 /nfs/dbraw/zinc/04/94/60/563049460.db2.gz PTSHMCCZVCAMNJ-SLGOVJDISA-N -1 3 436.448 4.141 1 30 IIEFHM C#Cc1cccc(Nc2ncnc3cc(OCCCCCCC(=O)N[O-])c(OC)cc32)c1 ZINC000045357549 563132728 /nfs/dbraw/zinc/13/27/28/563132728.db2.gz GGLLZEGVMRMANJ-UHFFFAOYSA-N -1 3 434.496 4.198 1 30 IIEFHM C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccccc2)=C(c2ccc(/C(N)=N/[O-])cc2)O1 ZINC000064437219 563153058 /nfs/dbraw/zinc/15/30/58/563153058.db2.gz UDZSKTJPIHSVDI-VWLOTQADSA-N -1 3 448.544 4.345 1 30 IIEFHM O=C1c2ncc3c(c(COCc4ccccc4F)cn3Cc3ccc(F)cc3)c2CCN1[O-] ZINC000071319396 563162246 /nfs/dbraw/zinc/16/22/46/563162246.db2.gz IZLNWXBYDXSCQD-UHFFFAOYSA-N -1 3 449.457 4.467 1 30 IIEFHM CCn1cc(-c2n[n-]c(=S)n2N=Cc2ccc(C(C)(C)C)cc2)c(=O)c2ccc(C)nc21 ZINC000072181344 563167166 /nfs/dbraw/zinc/16/71/66/563167166.db2.gz GWTCPTYFMRJJBQ-DHRITJCHSA-N -1 3 446.580 4.452 1 30 IIEFHM Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]C(N=N)Nc1ccc(Cl)cc1 ZINC000006010075 562945761 /nfs/dbraw/zinc/94/57/61/562945761.db2.gz VZOXVAVAGUOFGQ-UHFFFAOYSA-N -1 3 429.354 4.137 1 30 IIEFHM O=C([N-]C(=O)c1c(F)cccc1F)Nc1ccc([S@](=O)C(F)(F)C(F)F)cc1F ZINC000031500250 563083394 /nfs/dbraw/zinc/08/33/94/563083394.db2.gz RVQSTZNBXXJVHY-GDLZYMKVSA-N -1 3 442.312 4.031 1 30 IIEFHM CN(c1ccc([C@]([O-])(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084688079 563175981 /nfs/dbraw/zinc/17/59/81/563175981.db2.gz DHNCBPDODFIQEF-JOCHJYFZSA-N -1 3 445.462 4.313 1 30 IIEFHM COc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)NCCCCCC(=O)N[O-] ZINC000003818718 562938742 /nfs/dbraw/zinc/93/87/42/562938742.db2.gz HZGUVCKYMCTGIS-UHFFFAOYSA-N -1 3 446.891 4.344 1 30 IIEFHM C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)c(Cl)c1Cl ZINC000040933947 563112293 /nfs/dbraw/zinc/11/22/93/563112293.db2.gz ZNKDZJODRWKMBV-UHFFFAOYSA-N -1 3 447.274 4.043 1 30 IIEFHM CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc(C#N)c(=O)[n-]2)=N1 ZINC000095602622 563193189 /nfs/dbraw/zinc/19/31/89/563193189.db2.gz SSQLUPVACAMCTQ-FQEVSTJZSA-N -1 3 431.927 4.362 1 30 in-vitro IIEFHM CCO[P@@](=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-] ZINC000013472493 562988054 /nfs/dbraw/zinc/98/80/54/562988054.db2.gz PTSHMCCZVCAMNJ-IPBJYNAHSA-N -1 3 436.448 4.141 1 30 IIEFHM CCCc1nc(-n2cccc2)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832356 563011362 /nfs/dbraw/zinc/01/13/62/563011362.db2.gz SIVSOBXJFOBQKQ-UHFFFAOYSA-N -1 3 434.507 4.393 1 30 IIEFHM CCCc1nc(-n2cccc2)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832356 563011364 /nfs/dbraw/zinc/01/13/64/563011364.db2.gz SIVSOBXJFOBQKQ-UHFFFAOYSA-N -1 3 434.507 4.393 1 30 IIEFHM N#Cc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3[O-])cc2)cc1 ZINC000034636432 563086699 /nfs/dbraw/zinc/08/66/99/563086699.db2.gz FDNBRUPZXDMACL-LFYBBSHMSA-N -1 3 425.404 4.372 1 30 IIEFHM O=C(CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1F)N[O-] ZINC000040576038 563105316 /nfs/dbraw/zinc/10/53/16/563105316.db2.gz SCYRNQUNRQOOHP-UHFFFAOYSA-N -1 3 427.476 4.323 1 30 IIEFHM CC(=O)N1c2nc[n-]c(=O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000040879120 563109665 /nfs/dbraw/zinc/10/96/65/563109665.db2.gz OWJCPAIAFPTPMF-SFHVURJKSA-N -1 3 447.322 4.240 1 30 IIEFHM C[C@]1(c2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N/[O-])cc2)=C(c2ccccc2)O1 ZINC000064380900 563152790 /nfs/dbraw/zinc/15/27/90/563152790.db2.gz YEWYTYVZOHTSTI-XMMPIXPASA-N -1 3 434.517 4.259 1 30 IIEFHM CCCC[C@@H](C(=O)N[O-])c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028456882 563054773 /nfs/dbraw/zinc/05/47/73/563054773.db2.gz DGHWUYQHCWDSCX-QGZVFWFLSA-N -1 3 440.525 4.149 1 30 IIEFHM CN(c1ccc([C@@]([O-])(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 ZINC000084688078 563176004 /nfs/dbraw/zinc/17/60/04/563176004.db2.gz DHNCBPDODFIQEF-QFIPXVFZSA-N -1 3 445.462 4.313 1 30 IIEFHM C=C(C)[C@@H](O)Cc1c([O-])c(C=CC(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 ZINC000039034546 291377695 /nfs/dbraw/zinc/37/76/95/291377695.db2.gz FAUBWJZFUIHBLR-QLAXGMPUSA-N -1 3 440.492 4.364 1 30 biogenic,in-vitro IIEFHM COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCC(=O)N[O-] ZINC000045366482 563133074 /nfs/dbraw/zinc/13/30/74/563133074.db2.gz UCSIYDCODBRGKW-UHFFFAOYSA-N -1 3 434.855 4.229 1 30 IIEFHM O=C(CCCCC[C@H](OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)N[O-] ZINC000028956699 563070338 /nfs/dbraw/zinc/07/03/38/563070338.db2.gz ISBWRLBUAPWBQR-IBGZPJMESA-N -1 3 449.345 4.429 1 30 IIEFHM CCOC(=O)c1ccc(N=NC(C(=O)c2ccc(Cl)cc2)c2nc(C)cc(=O)[n-]2)cc1 ZINC000066259679 563160557 /nfs/dbraw/zinc/16/05/57/563160557.db2.gz BDOCBIRJJHGXKX-ZXVVBBHZSA-N -1 3 438.871 4.020 1 30 IIEFHM COc1ccc(-n2nc(C#C[C@@H](C(C)C)N([O-])C(N)=O)cc2-c2ccc(Cl)cc2)cc1 ZINC000028022815 563050091 /nfs/dbraw/zinc/05/00/91/563050091.db2.gz KPUGFSWFSAUDGJ-NRFANRHFSA-N -1 3 438.915 4.347 1 30 IIEFHM CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1 ZINC000029342935 563078600 /nfs/dbraw/zinc/07/86/00/563078600.db2.gz UVBJVUYVRZYYHC-ZHRRBRCNSA-N -1 3 447.539 4.002 1 30 IIEFHM COc1ccc2c(c1)nc1c([O-])n(/N=C/c3ccc(OC)c(CN4CCCCC4)c3)cnc2-1 ZINC000013639076 562998465 /nfs/dbraw/zinc/99/84/65/562998465.db2.gz ZYWJLOCMITZVLU-MZJWZYIUSA-N -1 3 445.523 4.127 1 30 IIEFHM COc1ccc(/C(=C\c2ccc(SC)cc2)C(=O)NCCCCCC(=O)N[O-])cc1 ZINC000059261267 563146475 /nfs/dbraw/zinc/14/64/75/563146475.db2.gz YGGGXDOBLIHUOI-LTGZKZEYSA-N -1 3 428.554 4.140 1 30 IIEFHM C[C@@]1(c2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N/[O-])cc2)=C(c2ccccc2)O1 ZINC000064380901 563152818 /nfs/dbraw/zinc/15/28/18/563152818.db2.gz YEWYTYVZOHTSTI-DEOSSOPVSA-N -1 3 434.517 4.259 1 30 IIEFHM Cc1cc(NC(=O)NCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)N[O-])ccc1F ZINC000064527632 563154595 /nfs/dbraw/zinc/15/45/95/563154595.db2.gz YSGOTQDWSQSGFJ-LJQANCHMSA-N -1 3 434.487 4.168 1 30 IIEFHM C=C(C)[C@H](CC=C(C)C)Cc1c([O-])cc(O)c2c1O[C@@H](c1ccc(O)cc1O)[C@H](O)C2=O ZINC000085991547 291377685 /nfs/dbraw/zinc/37/76/85/291377685.db2.gz ZJRPDIPXWGIHRB-NYEJTYJQSA-N -1 3 440.492 4.277 1 30 biogenic,in-vitro IIEFHM Cc1ccc(OCc2ccccc2)c(/C(CCN2CCN(c3ccccn3)CC2)=N/[O-])c1 ZINC000036475945 563095397 /nfs/dbraw/zinc/09/53/97/563095397.db2.gz SJLNUFQJFJWDEH-ZZIIXHQDSA-N -1 3 430.552 4.360 1 30 IIEFHM COc1ccc(CC(=O)[N-]c2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn32)cc1 ZINC000049066683 563137278 /nfs/dbraw/zinc/13/72/78/563137278.db2.gz PSVHAWJNCNBNAP-UHFFFAOYSA-N -1 3 442.435 4.411 1 30 IIEFHM COc1cc(C)cc2c1C(=O)C=C(c1c(C)c(OC)c3ccc(O)c(OC)c3c1[O-])C2=O ZINC000084705152 563176725 /nfs/dbraw/zinc/17/67/25/563176725.db2.gz WIPIGOWWHMKYKO-UHFFFAOYSA-N -1 3 434.444 4.356 1 30 IIEFHM CS(=O)(=O)[N-]c1ccc(CNC(=S)NCc2ccc(-c3ccccc3)cc2)cc1F ZINC000013672924 563000113 /nfs/dbraw/zinc/00/01/13/563000113.db2.gz ODXOFVKIYYKKGF-UHFFFAOYSA-N -1 3 443.569 4.440 1 30 IIEFHM O=C([N-]C(=O)c1c(F)cccc1F)Nc1ccc([S@@](=O)C(F)(F)C(F)F)cc1F ZINC000031500254 563083412 /nfs/dbraw/zinc/08/34/12/563083412.db2.gz RVQSTZNBXXJVHY-LJAQVGFWSA-N -1 3 442.312 4.031 1 30 IIEFHM C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccccc2)=C(c2ccc(/C(N)=N/[O-])cc2)O1 ZINC000064437221 563153028 /nfs/dbraw/zinc/15/30/28/563153028.db2.gz UDZSKTJPIHSVDI-RUZDIDTESA-N -1 3 448.544 4.345 1 30 IIEFHM CC(C)C[C@H](NC(=O)[C@@H](CC(=O)N[O-])C1CCCCC1)c1nc(-c2ccccc2)c[nH]1 ZINC000029344708 563078694 /nfs/dbraw/zinc/07/86/94/563078694.db2.gz FVGUURIXHJHLQF-PMACEKPBSA-N -1 3 426.561 4.372 1 30 IIEFHM CCCC[C@](C)(O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000072180170 563166754 /nfs/dbraw/zinc/16/67/54/563166754.db2.gz VLDUXJUTMLEOGX-DVECYGJZSA-N -1 3 430.497 4.003 1 30 IIEFHM CCCC[C@](C)(O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000072180170 563166755 /nfs/dbraw/zinc/16/67/55/563166755.db2.gz VLDUXJUTMLEOGX-DVECYGJZSA-N -1 3 430.497 4.003 1 30 IIEFHM Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)N[O-])C2=O)c(C)n1-c1ccccc1 ZINC000028637457 563059888 /nfs/dbraw/zinc/05/98/88/563059888.db2.gz MFBNFVGBQFVQOV-RGEXLXHISA-N -1 3 443.594 4.361 1 30 IIEFHM CN(Cc1ccccc1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])n1 ZINC000034391676 563086216 /nfs/dbraw/zinc/08/62/16/563086216.db2.gz JRIDLXYLYGFXAV-LJQANCHMSA-N -1 3 428.533 4.072 1 30 IIEFHM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)/C=C/c3ccc(O)c(OC)c3)c2)cc1 ZINC000040872800 563109102 /nfs/dbraw/zinc/10/91/02/563109102.db2.gz DVOZJQBEQIQONU-WUXMJOGZSA-N -1 3 439.489 4.106 1 30 IIEFHM CC(C)=CC=C1C(=O)C2=C(O[C@]3(C)CC[C@H](C(C)(C)O)[C@H]2C3)C([O-])=C1OC(=O)C(C)C ZINC000095911368 291378906 /nfs/dbraw/zinc/37/89/06/291378906.db2.gz JTTNQUCEWDQPMF-LEHBWIKQSA-N -1 3 430.541 4.178 1 30 biogenic,in-vitro IIEFHM COC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OC)c(O)c3)cc2)cc1[O-] ZINC000012403166 562981914 /nfs/dbraw/zinc/98/19/14/562981914.db2.gz ZVEDQQFECQGMEO-BKHCZYBLSA-N -1 3 432.432 4.172 1 30 IIEFHM COc1ccc(-n2nc(C#C[C@H](C(C)C)N([O-])C(N)=O)cc2-c2ccc(Cl)cc2)cc1 ZINC000028022820 563050144 /nfs/dbraw/zinc/05/01/44/563050144.db2.gz KPUGFSWFSAUDGJ-OAQYLSRUSA-N -1 3 438.915 4.347 1 30 IIEFHM O=C(CCCCC[C@@H](OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)N[O-] ZINC000028956696 563070341 /nfs/dbraw/zinc/07/03/41/563070341.db2.gz ISBWRLBUAPWBQR-LJQANCHMSA-N -1 3 449.345 4.429 1 30 IIEFHM CCCC[C@H](C(=O)N[O-])c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028456884 563054836 /nfs/dbraw/zinc/05/48/36/563054836.db2.gz DGHWUYQHCWDSCX-KRWDZBQOSA-N -1 3 440.525 4.149 1 30 IIEFHM O=C(N[O-])[C@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1 ZINC000029247559 563077209 /nfs/dbraw/zinc/07/72/09/563077209.db2.gz LQNNJMYUCBDMHA-HSZRJFAPSA-N -1 3 437.561 4.196 1 30 IIEFHM O=C(N[O-])[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1 ZINC000029247553 563077237 /nfs/dbraw/zinc/07/72/37/563077237.db2.gz LQNNJMYUCBDMHA-QHCPKHFHSA-N -1 3 437.561 4.196 1 30 IIEFHM CC1(C)CC=C(c2cc(CCN3CCOCC3)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1 ZINC000043194477 563119264 /nfs/dbraw/zinc/11/92/64/563119264.db2.gz KVTCLWZZBAIUNQ-UHFFFAOYSA-N -1 3 433.556 4.002 1 30 IIEFHM CCn1cc(-c2n[n-]c(=S)n2N=Cc2ccc(C(C)C)cc2)c(=O)c2ccc(C)nc21 ZINC000072179619 563166524 /nfs/dbraw/zinc/16/65/24/563166524.db2.gz PCNLZCWPHFGUDW-WYMPLXKRSA-N -1 3 432.553 4.278 1 30 IIEFHM N#Cc1ccc(Cn2c3cc(O)c(O)cc3c3c2c(O)c([O-])cc3Br)cc1 ZINC000003832363 562939064 /nfs/dbraw/zinc/93/90/64/562939064.db2.gz XZOSJZSEPFOKPX-UHFFFAOYSA-N -1 3 425.238 4.299 1 30 IIEFHM CC(=O)N([O-])c1cccc(C(=O)c2ccc(Cc3nc4scc(C)c4c(=O)o3)cc2)c1 ZINC000026844282 563037598 /nfs/dbraw/zinc/03/75/98/563037598.db2.gz YYUVBJSVGUHFJZ-UHFFFAOYSA-N -1 3 434.473 4.122 1 30 IIEFHM CC(C)C[C@@H](C(=O)N[O-])c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1 ZINC000028458908 563054883 /nfs/dbraw/zinc/05/48/83/563054883.db2.gz SCZJDAUONXBNGD-QGZVFWFLSA-N -1 3 440.525 4.005 1 30 IIEFHM CC(C)=CC[C@@H](OC(=O)Cc1c[nH]c2ccccc12)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000028771365 563064396 /nfs/dbraw/zinc/06/43/96/563064396.db2.gz KWEFSGAPTWOFSV-JOCHJYFZSA-N -1 3 445.471 4.395 1 30 IIEFHM CC(C)=CC[C@@H](OC(=O)Cc1c[nH]c2ccccc12)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000028771365 563064398 /nfs/dbraw/zinc/06/43/98/563064398.db2.gz KWEFSGAPTWOFSV-JOCHJYFZSA-N -1 3 445.471 4.395 1 30 IIEFHM