smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)C(=Cc2cc(Cl)ccc2OCc2ccccc2)C(=O)N(C)C1=O ZINC000001185226 203893859 /nfs/dbraw/zinc/89/38/59/203893859.db2.gz JIOCALFUZIIZHM-UHFFFAOYSA-N 0 0 384.819 3.353 50 10 GGCARN C/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCOCC1 ZINC000000994200 203871701 /nfs/dbraw/zinc/87/17/01/203871701.db2.gz YOBZFSVALSTNRH-JLHYYAGUSA-N 0 0 396.394 3.167 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)cc1 ZINC000001074902 203880199 /nfs/dbraw/zinc/88/01/99/203880199.db2.gz OHNBAVSOHRRXFK-UHFFFAOYSA-N 0 0 375.812 3.219 50 10 GGCARN COC(=O)c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1 ZINC000001416633 203907957 /nfs/dbraw/zinc/90/79/57/203907957.db2.gz NLGVDNUPXFAMOI-RVDMUPIBSA-N 0 0 398.465 3.019 50 10 GGCARN CCCCN1C(=O)/C(=C/c2c(NC)nc3c(C)cccn3c2=O)SC1=S ZINC000001790075 203920019 /nfs/dbraw/zinc/92/00/19/203920019.db2.gz XBORTYSIGBEFJS-RAXLEYEMSA-N 0 0 388.518 3.046 50 10 GGCARN COc1ccc(N2C(=O)/C(=C3\c4ccccc4N(C)C3=O)SC2=S)cc1 ZINC000001227163 203898891 /nfs/dbraw/zinc/89/88/91/203898891.db2.gz JQWNEORAJNITEY-NXVVXOECSA-N 0 0 382.466 3.448 50 10 GGCARN O=C1N/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccccc1Cl ZINC000003659237 204018690 /nfs/dbraw/zinc/01/86/90/204018690.db2.gz IRJUICFSZUGOCX-UYRXBGFRSA-N 0 0 397.862 3.270 50 10 GGCARN Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4ccc5c(c4)OCO5)C3=N)S2)cc1 ZINC000003858708 204020954 /nfs/dbraw/zinc/02/09/54/204020954.db2.gz JHVKERBOEAGMGX-ZSCJGDHMSA-N 0 0 390.424 3.391 50 10 GGCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000004066523 204026064 /nfs/dbraw/zinc/02/60/64/204026064.db2.gz SIYUHBCWCHSUIT-UHFFFAOYSA-N 0 0 377.765 3.263 50 10 GGCARN CCN(CC)c1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCOC(C)C)cc1 ZINC000004132174 204029177 /nfs/dbraw/zinc/02/91/77/204029177.db2.gz DVYSLIAWJDCFHE-IBGZPJMESA-N 0 0 389.496 3.129 50 10 GGCARN COc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000004147414 204029185 /nfs/dbraw/zinc/02/91/85/204029185.db2.gz BPCBUAKAPUNREA-UHFFFAOYSA-N 0 0 393.420 3.271 50 10 GGCARN COCCCNC(C)=C1C(=O)N(c2ccccc2)N=C1c1ccc(OC)cc1 ZINC000004736945 204071431 /nfs/dbraw/zinc/07/14/31/204071431.db2.gz DTXIAPCYVQZCBI-SILNSSARSA-N 0 0 379.460 3.346 50 10 GGCARN CN1C(=O)C(=Cc2cccn2-c2ccc3ccccc3c2)C(=O)N(C)C1=S ZINC000004739687 204072519 /nfs/dbraw/zinc/07/25/19/204072519.db2.gz UZZYQHVZMLOYFZ-UHFFFAOYSA-N 0 0 375.453 3.229 50 10 GGCARN CCOC(=O)c1ccccc1NC(=S)N1CCN(c2ccc(OC)cc2)CC1 ZINC000004767837 204074483 /nfs/dbraw/zinc/07/44/83/204074483.db2.gz VBRXGXQNHAQNEZ-UHFFFAOYSA-N 0 0 399.516 3.391 50 10 GGCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2cccc3ccccc32)cc1 ZINC000004832008 204079943 /nfs/dbraw/zinc/07/99/43/204079943.db2.gz PEOFYYOEZKUTRS-UHFFFAOYSA-N 0 0 388.448 3.333 50 10 GGCARN O=c1c2ccc3c(c2[nH]n1CCc1ccc(F)cc1)C(=O)c1ccccc1C3=O ZINC000004862823 204083183 /nfs/dbraw/zinc/08/31/83/204083183.db2.gz DRQUWYWMJQCYLC-UHFFFAOYSA-N 0 0 386.382 3.487 50 10 GGCARN COc1ccc(N2CCN(S(=O)(=O)c3cc(C)c(Cl)cc3C)CC2)cc1 ZINC000004865798 204084136 /nfs/dbraw/zinc/08/41/36/204084136.db2.gz DJLROTGXBGYWKG-UHFFFAOYSA-N 0 0 394.924 3.476 50 10 GGCARN CCCNC=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccc(OC)cc1 ZINC000004873381 204084386 /nfs/dbraw/zinc/08/43/86/204084386.db2.gz FGWCOJBBBBGBHZ-QGOAFFKASA-N 0 0 380.404 3.238 50 10 GGCARN CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000004457163 204045976 /nfs/dbraw/zinc/04/59/76/204045976.db2.gz TZVLAFRZJMBQRD-MHWRWJLKSA-N 0 0 392.452 3.414 50 10 GGCARN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(I)cc1 ZINC000004501839 204048380 /nfs/dbraw/zinc/04/83/80/204048380.db2.gz CUTCPDPIPGRMCS-UHFFFAOYSA-N 0 0 398.196 3.435 50 10 GGCARN Nc1ccc(Nc2nc(OCC(F)(F)F)nc(OCC(F)(F)F)n2)cc1 ZINC000004575214 204054293 /nfs/dbraw/zinc/05/42/93/204054293.db2.gz UGQYGOMAVDZVGP-UHFFFAOYSA-N 0 0 383.252 3.080 50 10 GGCARN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000004608186 204057423 /nfs/dbraw/zinc/05/74/23/204057423.db2.gz RERUDLPCJYOKAM-KBVGCWLLSA-N 0 0 378.425 3.024 50 10 GGCARN COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccc(O)c(OC)c1 ZINC000004614065 204058487 /nfs/dbraw/zinc/05/84/87/204058487.db2.gz BRAGOTPLRLDCCC-YVLHZVERSA-N 0 0 395.411 3.287 50 10 GGCARN CCc1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)cc1 ZINC000004674723 204061868 /nfs/dbraw/zinc/06/18/68/204061868.db2.gz NIRQNFRTJJOLLE-UHFFFAOYSA-N 0 0 381.501 3.255 50 10 GGCARN CC1=NC(=S)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCc1ccccc1 ZINC000005127528 204114378 /nfs/dbraw/zinc/11/43/78/204114378.db2.gz FMTFFLQOHOAPML-LJQANCHMSA-N 0 0 381.501 3.289 50 10 GGCARN CN(C)c1ccc(/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1 ZINC000005159394 204116587 /nfs/dbraw/zinc/11/65/87/204116587.db2.gz UDPGQODNKBHDGF-LKZNJTCTSA-N 0 0 392.459 3.074 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(Cl)ccc4o3)CC2)cc1 ZINC000005345710 204127304 /nfs/dbraw/zinc/12/73/04/204127304.db2.gz PVIVMKRJGYBQDI-UHFFFAOYSA-N 0 0 398.846 3.417 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1ccncc1 ZINC000004942280 204094809 /nfs/dbraw/zinc/09/48/09/204094809.db2.gz JCKUCZOOEHAAGF-DHDCSXOGSA-N 0 0 380.454 3.109 50 10 GGCARN COC(=O)CCN1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S ZINC000004954508 204096569 /nfs/dbraw/zinc/09/65/69/204096569.db2.gz VTCSGGNBPNJYKH-DHZHZOJOSA-N 0 0 386.292 3.213 50 10 GGCARN COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1ccc(O)c(OC)c1 ZINC000004976556 204098267 /nfs/dbraw/zinc/09/82/67/204098267.db2.gz FMLIOAYWOXUIRN-BOPFTXTBSA-N 0 0 395.411 3.287 50 10 GGCARN CCCOc1ccc(C(=O)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1 ZINC000005050227 204106941 /nfs/dbraw/zinc/10/69/41/204106941.db2.gz UYQDKJVLUKFFPW-UHFFFAOYSA-N 0 0 399.447 3.355 50 10 GGCARN O=C(NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1 ZINC000005735357 204148691 /nfs/dbraw/zinc/14/86/91/204148691.db2.gz GNVSKZIMYMZBEJ-GXDHUFHOSA-N 0 0 385.426 3.141 50 10 GGCARN CCCN1c2ccccc2/C(=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)C1=O ZINC000006043277 204162366 /nfs/dbraw/zinc/16/23/66/204162366.db2.gz ZSMYYTYYAOQJGL-SUQMRRJOSA-N 0 0 388.514 3.194 50 10 GGCARN CCN1C(=O)C(=CNc2ccc3c(c2)-c2ccccc2C3)C(=O)N(CC)C1=O ZINC000005557265 204139865 /nfs/dbraw/zinc/13/98/65/204139865.db2.gz WQSHRQFXDKDHHE-UHFFFAOYSA-N 0 0 375.428 3.384 50 10 GGCARN CN1C(=O)C(=Cc2c3ccccc3[nH]c2-c2ccccc2)C(=O)N(C)C1=S ZINC000006208771 204171774 /nfs/dbraw/zinc/17/17/74/204171774.db2.gz JQYJIAXHFHAYQA-UHFFFAOYSA-N 0 0 375.453 3.434 50 10 GGCARN COCCNc1cc(N2CCCCC2)c(N)c2c1C(=O)c1ccccc1C2=O ZINC000006664067 204190053 /nfs/dbraw/zinc/19/00/53/204190053.db2.gz WVZGMDCUVZEAQA-UHFFFAOYSA-N 0 0 379.460 3.093 50 10 GGCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N[C@H]1CCCc2ccccc21 ZINC000006660350 204190489 /nfs/dbraw/zinc/19/04/89/204190489.db2.gz MEZYUQNIJOEPSS-KRWDZBQOSA-N 0 0 379.412 3.249 50 10 GGCARN COc1ccccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)C[C@H]1CCCO1 ZINC000006747935 204198197 /nfs/dbraw/zinc/19/81/97/204198197.db2.gz ZQACLLWEECUATH-HXUWFJFHSA-N 0 0 398.503 3.348 50 10 GGCARN CCN1C(=O)/C(=C/c2c(NC(C)C)nc3c(C)cccn3c2=O)SC1=S ZINC000006891422 204219523 /nfs/dbraw/zinc/21/95/23/204219523.db2.gz HAGLHVKVWRFYOI-LCYFTJDESA-N 0 0 388.518 3.044 50 10 GGCARN O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1nccs1 ZINC000035640717 204280408 /nfs/dbraw/zinc/28/04/08/204280408.db2.gz WURJYDRJYBJQON-LUAWRHEFSA-N 0 0 379.488 3.356 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccccn2)SC1=S)c1ccc(Cl)cc1 ZINC000008642588 204282403 /nfs/dbraw/zinc/28/24/03/204282403.db2.gz NITWFKPAZOUXPT-LCYFTJDESA-N 0 0 375.862 3.281 50 10 GGCARN Cc1c2cnn(-c3ccccc3)c(=O)c2c(N)c2c1C(=O)c1ccccc1C2=O ZINC000008717081 204285856 /nfs/dbraw/zinc/28/58/56/204285856.db2.gz IRVWFLGMTHTFES-UHFFFAOYSA-N 0 0 381.391 3.052 50 10 GGCARN CCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000009262197 204303959 /nfs/dbraw/zinc/30/39/59/204303959.db2.gz OKZKTGMTMCAIRJ-QZTJIDSGSA-N 0 0 378.432 3.473 50 10 GGCARN CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000009262200 204304553 /nfs/dbraw/zinc/30/45/53/204304553.db2.gz OKZKTGMTMCAIRJ-ZWKOTPCHSA-N 0 0 378.432 3.473 50 10 GGCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)[C@@H]2COc3ccccc3O2)cc1 ZINC000009338755 204307369 /nfs/dbraw/zinc/30/73/69/204307369.db2.gz PXXUEQXBJHRGJF-UGKGYDQZSA-N 0 0 396.487 3.100 50 10 GGCARN CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CCc3ccccc32)c1 ZINC000009661427 204319411 /nfs/dbraw/zinc/31/94/11/204319411.db2.gz BXDOJOSITNRNBX-UHFFFAOYSA-N 0 0 384.439 3.362 50 10 GGCARN CC1(C)C[C@@]2(C[C@@H](c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1 ZINC000013571065 204496362 /nfs/dbraw/zinc/49/63/62/204496362.db2.gz LEGCCBSEPHWKRY-RBZFPXEDSA-N 0 0 388.464 3.494 50 10 GGCARN COc1cc2c(cc1/C=C1\SC(=S)N(Cc3ccco3)C1=O)OCO2 ZINC000016225355 204592350 /nfs/dbraw/zinc/59/23/50/204592350.db2.gz NRVWDFVCPDMHSE-UUASQNMZSA-N 0 0 375.427 3.418 50 10 GGCARN COc1ccc(N2CCN(C(=O)C3(c4ccccc4)CCOCC3)CC2)cc1 ZINC000016985289 204603337 /nfs/dbraw/zinc/60/33/37/204603337.db2.gz ZWOALPUBZSKBME-UHFFFAOYSA-N 0 0 380.488 3.092 50 10 GGCARN CCN1c2cc(Cl)ccc2S/C1=C1\SC(=S)N(NC(C)=O)C1=O ZINC000033294989 204957459 /nfs/dbraw/zinc/95/74/59/204957459.db2.gz ZDNLLBXUMNQYIL-QBFSEMIESA-N 0 0 385.923 3.353 50 10 GGCARN NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4F)o3)S2)CC1 ZINC000046086257 205104684 /nfs/dbraw/zinc/10/46/84/205104684.db2.gz WCFPMCQCAXBFCT-GZTJUZNOSA-N 0 0 399.447 3.253 50 10 GGCARN CN(C)c1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)cc1 ZINC000057416554 205156166 /nfs/dbraw/zinc/15/61/66/205156166.db2.gz PZPCTPIELUBOIX-AWEZNQCLSA-N 0 0 389.858 3.214 50 10 GGCARN CCOC(=O)C(C(=O)OCC)[C@H](c1ccccc1)C1C(=O)c2ccccc2C1=O ZINC000100483075 205607435 /nfs/dbraw/zinc/60/74/35/205607435.db2.gz SBWACVAKGHGLBP-QGZVFWFLSA-N 0 0 394.423 3.208 50 10 GGCARN CCN(CC)C(=O)CCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S ZINC000005447015 205769915 /nfs/dbraw/zinc/76/99/15/205769915.db2.gz LNODCCFMEIWFRE-NTCAYCPXSA-N 0 0 378.519 3.155 50 10 GGCARN COC(=O)c1cccc(-c2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)o2)c1 ZINC000005390178 205817862 /nfs/dbraw/zinc/81/78/62/205817862.db2.gz FKAXFORTBAWOCS-HWCWCTJWSA-N 0 0 377.356 3.184 50 10 GGCARN CCOC(=O)c1c(N=CC2C(=O)OC(C)(C)OC2=O)sc2c1CC[C@H](C)C2 ZINC000023127159 205971654 /nfs/dbraw/zinc/97/16/54/205971654.db2.gz HKCPOKQAHUMLKI-JTQLQIEISA-N 0 0 393.461 3.182 50 10 GGCARN N=C1/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000004725400 206215210 /nfs/dbraw/zinc/21/52/10/206215210.db2.gz FOZXTHJWLMECRJ-CKLXWILVSA-N 0 0 391.412 3.457 50 10 GGCARN COc1cc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)ccc1O ZINC000005743804 206217491 /nfs/dbraw/zinc/21/74/91/206217491.db2.gz MGMPIGSPCBCPHX-LCJGLDDCSA-N 0 0 392.440 3.263 50 10 GGCARN COc1ccc(-c2noc(CN3CCN(c4ccc(OC)cc4)C[C@H]3C)n2)cc1 ZINC000039485326 132391453 /nfs/dbraw/zinc/39/14/53/132391453.db2.gz OOFWSUTXHJDHQJ-MRXNPFEDSA-N 0 0 394.475 3.465 50 10 GGCARN CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)cc1 ZINC000064597989 136157257 /nfs/dbraw/zinc/15/72/57/136157257.db2.gz KFVYKUCAXAPEDF-OAHLLOKOSA-N 0 0 392.546 3.285 50 10 GGCARN COC(=O)C1=CN(c2ccc(Br)cc2)c2ccccc2S1(=O)=O ZINC000064979159 136158461 /nfs/dbraw/zinc/15/84/61/136158461.db2.gz XKJQPMGOMWVIFP-UHFFFAOYSA-N 0 0 394.246 3.389 50 10 GGCARN CCn1nc(CC(C)C)cc1C(=O)N1CCN(c2ccc(OC)cc2)C[C@@H]1C ZINC000091746127 136176986 /nfs/dbraw/zinc/17/69/86/136176986.db2.gz YEJOBPNBSLGTHI-KRWDZBQOSA-N 0 0 384.524 3.461 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3c(C)cnn3-c3ccccc3)CC2)cc1 ZINC000096125515 136183974 /nfs/dbraw/zinc/18/39/74/136183974.db2.gz NPSUMUSYAZTHGH-UHFFFAOYSA-N 0 0 376.460 3.152 50 10 GGCARN Cc1cccc(N2CCN(C3=NC(=O)/C(=C/c4ccc(O)cc4)S3)CC2)c1 ZINC000000836494 136193065 /nfs/dbraw/zinc/19/30/65/136193065.db2.gz USBGYYPCIQKWBS-RGEXLXHISA-N 0 0 379.485 3.493 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1 ZINC000001139422 136195958 /nfs/dbraw/zinc/19/59/58/136195958.db2.gz JZTWFFZYCZWSPB-UHFFFAOYSA-N 0 0 375.266 3.420 50 10 GGCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(CN2CCOCC2)cc1 ZINC000020819823 136203005 /nfs/dbraw/zinc/20/30/05/136203005.db2.gz MVNKSWXBKASRBK-UHFFFAOYSA-N 0 0 393.531 3.439 50 10 GGCARN O=C([O-])C1(Oc2ccc3ncccc3c2)CC[NH+](Cc2ccccc2O)CC1 ZINC000065397711 222128283 /nfs/dbraw/zinc/12/82/83/222128283.db2.gz NHGBGSPZKPQLIV-UHFFFAOYSA-N 0 0 378.428 3.439 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000000795832 524419932 /nfs/dbraw/zinc/41/99/32/524419932.db2.gz WZDCFIKOVTUKSQ-UHFFFAOYSA-N 0 0 375.266 3.420 50 10 GGCARN COc1ccc(N2CCN(C(=O)CCc3cn4ccccc4n3)[C@@H](C)C2)cc1 ZINC000072463846 536679959 /nfs/dbraw/zinc/67/99/59/536679959.db2.gz HZYCRWLKGWTSSC-KRWDZBQOSA-N 0 0 378.476 3.013 50 10 GGCARN COc1ccc(N2CCN(C(=O)Nc3ccc4c(cnn4C)c3)[C@@H](C)C2)cc1 ZINC000096136213 536685734 /nfs/dbraw/zinc/68/57/34/536685734.db2.gz ZMKVVDGAOPZRRC-HNNXBMFYSA-N 0 0 379.464 3.325 50 10 GGCARN COc1ccc(N2CCN(C(=O)Nc3ccc4c(cnn4C)c3)[C@H](C)C2)cc1 ZINC000096136212 536686690 /nfs/dbraw/zinc/68/66/90/536686690.db2.gz ZMKVVDGAOPZRRC-OAHLLOKOSA-N 0 0 379.464 3.325 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3c[nH]nc3-c3ccc(C)cc3)CC2)cc1 ZINC000072328652 536688942 /nfs/dbraw/zinc/68/89/42/536688942.db2.gz WDLHERLFEQWLSV-UHFFFAOYSA-N 0 0 376.460 3.356 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3nnsc3-c3ccccc3)CC2)cc1 ZINC000072239990 536691222 /nfs/dbraw/zinc/69/12/22/536691222.db2.gz YMCVGHRCEPMSJO-UHFFFAOYSA-N 0 0 380.473 3.176 50 10 GGCARN CC(C)c1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000001190310 564184255 /nfs/dbraw/zinc/18/42/55/564184255.db2.gz FBKGSZSQFSDJQS-UWZYDCLUSA-N 0 0 381.544 3.198 50 10 GGCARN O=C(NN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1ccncc1 ZINC000001269229 564184960 /nfs/dbraw/zinc/18/49/60/564184960.db2.gz AVFLOVMDYULDKZ-UKTHLTGXSA-N 0 0 375.862 3.281 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)c1cccc(Cl)c1 ZINC000002261400 564186527 /nfs/dbraw/zinc/18/65/27/564186527.db2.gz BURZMDMCTWOWTR-QPEQYQDCSA-N 0 0 375.862 3.281 50 10 GGCARN COc1ccccc1C(=O)NN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000002441986 564187254 /nfs/dbraw/zinc/18/72/54/564187254.db2.gz NUBSXTBHYKTTMW-LCYFTJDESA-N 0 0 376.484 3.303 50 10 GGCARN Cc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)s1 ZINC000003107307 564193149 /nfs/dbraw/zinc/19/31/49/564193149.db2.gz JQXABDPUKFPVEW-XFXZXTDPSA-N 0 0 390.515 3.077 50 10 GGCARN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)ccc2O)[NH2+]1 ZINC000004026036 564200304 /nfs/dbraw/zinc/20/03/04/564200304.db2.gz VKCHTYMIWIYDGN-RHSMWYFYSA-N 0 0 387.233 3.324 50 10 biogenic GGCARN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(O)c1 ZINC000006132533 564221422 /nfs/dbraw/zinc/22/14/22/564221422.db2.gz XNVCHHRPCPSWHJ-MDWZMJQESA-N 0 0 376.484 3.294 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccncc2)SC1=S)c1cccc(Cl)c1 ZINC000013228283 564274369 /nfs/dbraw/zinc/27/43/69/564274369.db2.gz ITYJPEGYMVJQNF-JYRVWZFOSA-N 0 0 375.862 3.281 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccncc2)SC1=S)c1ccccc1Cl ZINC000013228284 564274389 /nfs/dbraw/zinc/27/43/89/564274389.db2.gz NAYHRUHWFCIJES-LCYFTJDESA-N 0 0 375.862 3.281 50 10 GGCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1ccccc1Br ZINC000013613891 564276966 /nfs/dbraw/zinc/27/69/66/564276966.db2.gz JXYHNXALGPUWPX-UHFFFAOYSA-N 0 0 375.266 3.216 50 10 GGCARN O=C1N=C(N2CCOCC2)S/C1=C\c1c[nH]c2ccc(Br)cc12 ZINC000015231183 564285645 /nfs/dbraw/zinc/28/56/45/564285645.db2.gz ULWORUFKVXFPNJ-AUWJEWJLSA-N 0 0 392.278 3.233 50 10 GGCARN COc1ccc(N2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 ZINC000016576936 564295097 /nfs/dbraw/zinc/29/50/97/564295097.db2.gz VXHXGVUQWHWHFU-UHFFFAOYSA-N 0 0 380.897 3.001 50 10 GGCARN CCN1C(=O)/C(=C2\SC(=S)N(CC)C2=O)c2cc(Br)ccc21 ZINC000016805437 564295928 /nfs/dbraw/zinc/29/59/28/564295928.db2.gz UPWIIQHKNRDZRJ-QXMHVHEDSA-N 0 0 397.319 3.407 50 10 GGCARN C[NH+](C)Cc1c([O-])ccc(C(=O)COc2ccccc2Br)c1O ZINC000019879511 564304309 /nfs/dbraw/zinc/30/43/09/564304309.db2.gz PLSPLOASFAOPPT-UHFFFAOYSA-N 0 0 380.238 3.184 50 10 GGCARN CCN1CCN(C2=NC(=O)/C(=C\c3ccc(Br)cc3)S2)CC1 ZINC000020507108 564306369 /nfs/dbraw/zinc/30/63/69/564306369.db2.gz SHITXLDGTMSDJR-SDNWHVSQSA-N 0 0 380.311 3.057 50 10 GGCARN CC[C@@H](C)N1C(=O)/C(=C/N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000030819339 564384502 /nfs/dbraw/zinc/38/45/02/564384502.db2.gz CBWOXECVVCPDPC-ARSNJYAISA-N 0 0 375.563 3.304 50 10 GGCARN CC(C)CN1C(=O)/C(=C/N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000032051834 564395369 /nfs/dbraw/zinc/39/53/69/564395369.db2.gz VOMKDWIZDKJMHI-VKAVYKQESA-N 0 0 375.563 3.162 50 10 GGCARN COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000000631867 570212011 /nfs/dbraw/zinc/21/20/11/570212011.db2.gz UGTVCBMQMACFEX-MFOYZWKCSA-N 0 0 393.395 3.301 50 10 GGCARN O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccccc1 ZINC000000638534 570212919 /nfs/dbraw/zinc/21/29/19/570212919.db2.gz KOIVCFKRQUPPKB-UHFFFAOYSA-N 0 0 388.470 3.288 50 10 GGCARN COc1cc(OC)c(OC)cc1/C=C1\SC(N2CCC[C@@H](C)C2)=NC1=O ZINC000000639502 570213365 /nfs/dbraw/zinc/21/33/65/570213365.db2.gz OORGEFKJKYQRFI-AXIYWZQUSA-N 0 0 376.478 3.415 50 10 GGCARN COc1ccc(S(=O)(=O)Nc2cccc(N3CCOCC3)c2)c2ccccc12 ZINC000000645777 570213899 /nfs/dbraw/zinc/21/38/99/570213899.db2.gz JEEHEHOTUZRVJW-UHFFFAOYSA-N 0 0 398.484 3.486 50 10 GGCARN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000000655851 570214735 /nfs/dbraw/zinc/21/47/35/570214735.db2.gz HXUVCFPMTQSBLR-UHFFFAOYSA-N 0 0 387.892 3.346 50 10 GGCARN COc1ccc(/C=C2\C(=O)N(Cc3ccco3)C(=O)N(C(C)C)C2=O)c(OC)c1 ZINC000000712289 570219704 /nfs/dbraw/zinc/21/97/04/570219704.db2.gz LRMRNIKMGGCNAY-LICLKQGHSA-N 0 0 398.415 3.080 50 10 GGCARN O=C1/C(=C/c2ccco2)SC(=S)N1CN1CCN(c2ccccc2)CC1 ZINC000019795193 570220004 /nfs/dbraw/zinc/22/00/04/570220004.db2.gz RIFJOMPBCKRJGO-LGMDPLHJSA-N 0 0 385.514 3.261 50 10 GGCARN COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1 ZINC000019830714 570223295 /nfs/dbraw/zinc/22/32/95/570223295.db2.gz HEFRYOSFVSUCDR-UHFFFAOYSA-N 0 0 397.427 3.219 50 10 GGCARN CN1CCN(C2=NC(=O)/C(=C/c3ccccc3OCc3ccccc3)S2)CC1 ZINC000019842439 570225280 /nfs/dbraw/zinc/22/52/80/570225280.db2.gz AMIUOCAWWZYPMD-HKWRFOASSA-N 0 0 393.512 3.483 50 10 GGCARN CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000000909733 570229556 /nfs/dbraw/zinc/22/95/56/570229556.db2.gz PSPAQLDCIQGPNW-GOSISDBHSA-N 0 0 386.402 3.297 50 10 GGCARN Cc1cc(C)nc(NN2C(=O)C(=Cc3ccc(N(C)C)cc3)SC2=S)n1 ZINC000001017701 570235182 /nfs/dbraw/zinc/23/51/82/570235182.db2.gz RHKQJQFNACORCP-GDNBJRDFSA-N 0 0 385.518 3.388 50 10 GGCARN CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccs2)C(=O)N(C)C1=O ZINC000001036513 570236771 /nfs/dbraw/zinc/23/67/71/570236771.db2.gz LHKBNRFRBRSLAN-UHFFFAOYSA-N 0 0 392.440 3.035 50 10 GGCARN O=C1/C(=C/c2c[nH]c3ccccc23)SC(=S)N1CCCN1CCOCC1 ZINC000020265266 570250702 /nfs/dbraw/zinc/25/07/02/570250702.db2.gz DSTNUGUBMQHSBX-ATVHPVEESA-N 0 0 387.530 3.091 50 10 GGCARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(N(CC)CC)cc2OC)C1=O ZINC000001166342 570252735 /nfs/dbraw/zinc/25/27/35/570252735.db2.gz KTJWYEOVZYPVRG-MHWRWJLKSA-N 0 0 392.477 3.141 50 10 GGCARN CN1C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)cc2)C(=O)N(C)C1=S ZINC000001172892 570253323 /nfs/dbraw/zinc/25/33/23/570253323.db2.gz POILMLXSOCVYNN-UHFFFAOYSA-N 0 0 384.432 3.003 50 10 GGCARN COc1ccc(CN2C(=O)/C(=C3/C(=O)Nc4ccccc43)SC2=S)cc1 ZINC000001176000 570254087 /nfs/dbraw/zinc/25/40/87/570254087.db2.gz UROWIVPHGWJMQR-NXVVXOECSA-N 0 0 382.466 3.419 50 10 GGCARN CC(=O)N1c2ccccc2/C(=C2/SC(=S)N(Cc3ccccc3)C2=O)C1=O ZINC000001229668 570259286 /nfs/dbraw/zinc/25/92/86/570259286.db2.gz MTMMPDVHFFNPIV-MSUUIHNZSA-N 0 0 394.477 3.351 50 10 GGCARN O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001221297 570259317 /nfs/dbraw/zinc/25/93/17/570259317.db2.gz QMCUTSCUSUPFDH-GDNBJRDFSA-N 0 0 399.453 3.070 50 10 GGCARN COc1ccc([N-]S(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000001773962 570268245 /nfs/dbraw/zinc/26/82/45/570268245.db2.gz SDUZYEYLIVTYFD-UHFFFAOYSA-N 0 0 393.420 3.271 50 10 GGCARN CC(NCCCO)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000100423721 570271956 /nfs/dbraw/zinc/27/19/56/570271956.db2.gz ZEPNSUBBVZOWIA-JXAWBTAJSA-N 0 0 392.484 3.293 50 10 GGCARN COC(=O)CCCNC1=C2Sc3ncnc(N(C)C)c3N=C2CC(C)(C)C1 ZINC000020677639 570275053 /nfs/dbraw/zinc/27/50/53/570275053.db2.gz QNSZNSWBEHUUPW-UHFFFAOYSA-N 0 0 389.525 3.295 50 10 GGCARN COC(=O)CCCNC1=C2Sc3ncnc(OC)c3N=C2CC(C)(C)C1 ZINC000020676141 570275063 /nfs/dbraw/zinc/27/50/63/570275063.db2.gz WAVWXSVIBMUGPJ-UHFFFAOYSA-N 0 0 376.482 3.238 50 10 GGCARN COc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccc(C)cc43)CC2)cc1 ZINC000020717617 570275866 /nfs/dbraw/zinc/27/58/66/570275866.db2.gz KILTZWTXWBTCEG-OAQYLSRUSA-N 0 0 379.460 3.433 50 10 GGCARN COc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4c3cccc4OC)CC2)cc1 ZINC000020737597 570278136 /nfs/dbraw/zinc/27/81/36/570278136.db2.gz ZTLOGZWCCOXDLJ-OAQYLSRUSA-N 0 0 395.459 3.133 50 10 GGCARN Cc1cc(C=C2SC(=S)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000002307359 570281911 /nfs/dbraw/zinc/28/19/11/570281911.db2.gz WJFRRVYEUUNVIH-LDADJPATSA-N 0 0 399.541 3.420 50 10 GGCARN COc1cc(/C=C2\SC(N3CCC[C@H](C)C3)=NC2=O)cc(OC)c1OC ZINC000002383755 570285323 /nfs/dbraw/zinc/28/53/23/570285323.db2.gz HBWDGIHKLUBCSH-KPENOIPVSA-N 0 0 376.478 3.415 50 10 GGCARN COc1cc(/C=C2\SC(N3CCC[C@@H](C)C3)=NC2=O)cc(OC)c1OC ZINC000002383759 570285408 /nfs/dbraw/zinc/28/54/08/570285408.db2.gz HBWDGIHKLUBCSH-YUSFRKCESA-N 0 0 376.478 3.415 50 10 GGCARN COc1ccc(-c2noc(-c3cn(Cc4ccc(N)cc4)cn3)n2)cc1OC ZINC000021729855 570295203 /nfs/dbraw/zinc/29/52/03/570295203.db2.gz TYIDFHXFIUTKQA-UHFFFAOYSA-N 0 0 377.404 3.248 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cnn(-c4ccccc4)c3C)CC2)cc1 ZINC000053637406 570327217 /nfs/dbraw/zinc/32/72/17/570327217.db2.gz YSWVITAEPXFJBO-UHFFFAOYSA-N 0 0 376.460 3.152 50 10 GGCARN Cc1cc(/C=C2/SC(=N)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000023128351 570345153 /nfs/dbraw/zinc/34/51/53/570345153.db2.gz SCSMLITUIDEUAM-LDADJPATSA-N 0 0 382.489 3.069 50 10 GGCARN Cc1ccc(NC(=S)NN=c2nc(NC(C)C)nc(NC(C)C)[nH]2)cc1C ZINC000027546099 570435430 /nfs/dbraw/zinc/43/54/30/570435430.db2.gz LFENDSDXLKGEKK-UHFFFAOYSA-N 0 0 388.545 3.443 50 10 GGCARN CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000135634629 570471097 /nfs/dbraw/zinc/47/10/97/570471097.db2.gz XHTAAYHQCLFJHY-PCCBWWKXSA-N 0 0 393.487 3.399 50 10 GGCARN COc1ccc(NC(=O)[C@H]2CCCN2c2ccc(OC)c(OC)c2)cc1OC ZINC000000795169 570533645 /nfs/dbraw/zinc/53/36/45/570533645.db2.gz HNIHXHLFZJBPSO-MRXNPFEDSA-N 0 0 386.448 3.329 50 10 GGCARN CN1CCc2cc([C@H](CNC(=O)CCC3CCCC3)N3CCOCC3)ccc21 ZINC000022733198 570541092 /nfs/dbraw/zinc/54/10/92/570541092.db2.gz SEMSPHFAWGOWFT-QFIPXVFZSA-N 0 0 385.552 3.139 50 10 GGCARN CN1CCc2cc([C@H](CNC(=O)c3cccc(Cl)c3)N3CCOCC3)ccc21 ZINC000022733428 570541296 /nfs/dbraw/zinc/54/12/96/570541296.db2.gz DGWIKSQTLGASJB-NRFANRHFSA-N 0 0 399.922 3.136 50 10 GGCARN Cc1cc(C)cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000022733355 570541505 /nfs/dbraw/zinc/54/15/05/570541505.db2.gz XPKXTLARZVXKOQ-HSZRJFAPSA-N 0 0 393.531 3.099 50 10 GGCARN O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc(-c2nc3ccccc3o2)cc1 ZINC000034926896 570548221 /nfs/dbraw/zinc/54/82/21/570548221.db2.gz BVCKGFUROSTLMX-CQSZACIVSA-N 0 0 383.454 3.340 50 10 GGCARN Cc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)c(C)n1-c1ccc(O)cc1 ZINC000005369977 570565809 /nfs/dbraw/zinc/56/58/09/570565809.db2.gz VVYYVNZKHLJAGR-WNMDJLCMSA-N 0 0 379.445 3.439 50 10 GGCARN Cc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)c(C)n1-c1ccccc1O ZINC000005375534 570569230 /nfs/dbraw/zinc/56/92/30/570569230.db2.gz YCADZVDNVXFWAJ-WJNHLLBISA-N 0 0 379.445 3.439 50 10 GGCARN N=C1/C(=C/c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccco3)=NN21 ZINC000005398038 570581538 /nfs/dbraw/zinc/58/15/38/570581538.db2.gz UARFBVIJVRZJPS-JLZHIMPBSA-N 0 0 390.380 3.053 50 10 GGCARN Cc1nnc(Sc2cc(NS(=O)(=O)c3ccc(C)cc3)cc(C)c2O)[nH]1 ZINC000005447761 570596713 /nfs/dbraw/zinc/59/67/13/570596713.db2.gz AFFLOKIJBAPXDH-UHFFFAOYSA-N 0 0 390.490 3.388 50 10 GGCARN COc1ccc(N2CCN(C(=O)Cn3ccc4cc(OC)ccc43)CC2)cc1 ZINC000040284774 570597498 /nfs/dbraw/zinc/59/74/98/570597498.db2.gz SBGGYDURGUCVQA-UHFFFAOYSA-N 0 0 379.460 3.007 50 10 GGCARN Nc1c(NCc2ccccc2)cc(NCCO)c2c1C(=O)c1ccccc1C2=O ZINC000005452317 570597581 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Cc1c(N2C(=O)/C(=C/c3ccco3)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000000975217 570741686 /nfs/dbraw/zinc/74/16/86/570741686.db2.gz AZYGZPXAGORTFJ-PTNGSMBKSA-N 0 0 397.481 3.483 50 10 GGCARN CN1c2ccccc2/C(=C2/SC(=S)N(CCc3ccccc3)C2=O)C1=O ZINC000013573587 570759570 /nfs/dbraw/zinc/75/95/70/570759570.db2.gz DQQRIVCUJFBWLO-MSUUIHNZSA-N 0 0 380.494 3.477 50 10 GGCARN O=C1CCCN1CCC[NH2+]Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000013624339 570763454 /nfs/dbraw/zinc/76/34/54/570763454.db2.gz IBEAFUCNKOQMMX-UHFFFAOYSA-N 0 0 392.455 3.268 50 10 GGCARN CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000013646947 570766430 /nfs/dbraw/zinc/76/64/30/570766430.db2.gz IFMUCHUYTDZQGZ-NRFANRHFSA-N 0 0 384.476 3.006 50 10 GGCARN COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(C[NH2+]C3CCCC3)c2oc1=O ZINC000013656061 570767678 /nfs/dbraw/zinc/76/76/78/570767678.db2.gz MQWGGMGHAWFMOE-UHFFFAOYSA-N 0 0 379.840 3.208 50 10 GGCARN O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(CN2CCOCC2)cc1 ZINC000013672668 570770839 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/nfs/dbraw/zinc/41/30/60/570413060.db2.gz WRIRUNJDHWTNMJ-UHFFFAOYSA-N 0 0 375.812 3.219 50 10 GGCARN O=C1Nc2ccccc2/C1=C1/SC(=S)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000004950730 570419473 /nfs/dbraw/zinc/41/94/73/570419473.db2.gz ULZBTMGSDPLVGP-YPKPFQOOSA-N 0 0 383.410 3.323 50 10 GGCARN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000004949397 570419599 /nfs/dbraw/zinc/41/95/99/570419599.db2.gz YSMFFFPQPJEGKC-XNTDXEJSSA-N 0 0 378.425 3.025 50 10 GGCARN COC(=O)C=C1NN(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1cccs1 ZINC000004999644 570422932 /nfs/dbraw/zinc/42/29/32/570422932.db2.gz TZRICCZDJXZUET-UYRXBGFRSA-N 0 0 399.472 3.086 50 10 GGCARN Cc1cc2nc3s/c(=C\c4ccc(N(C)C)c([N+](=O)[O-])c4)c(=O)n3c2cc1C ZINC000005018749 570424287 /nfs/dbraw/zinc/42/42/87/570424287.db2.gz KNWXMDPQHZKIQP-ZDLGFXPLSA-N 0 0 394.456 3.048 50 10 GGCARN Cc1ccccc1C(=O)NN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000005030236 570425244 /nfs/dbraw/zinc/42/52/44/570425244.db2.gz BPPTTWSXKBRQGZ-CXUHLZMHSA-N 0 0 398.465 3.270 50 10 GGCARN CCCCN1C(=O)/C(=C\c2c(NC)nc3c(C)cccn3c2=O)SC1=S ZINC000005413971 570438232 /nfs/dbraw/zinc/43/82/32/570438232.db2.gz XBORTYSIGBEFJS-JLHYYAGUSA-N 0 0 388.518 3.046 50 10 GGCARN Cc1ccc(C2=NC(=O)/C(=C3/c4cc([N+](=O)[O-])ccc4N(C)C3=O)S2)cc1 ZINC000005541025 570444578 /nfs/dbraw/zinc/44/45/78/570444578.db2.gz MPVDTVWZOKKEJK-FOCLMDBBSA-N 0 0 379.397 3.311 50 10 GGCARN COC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(O)cc3)c2C)C1=O ZINC000006044032 570464942 /nfs/dbraw/zinc/46/49/42/570464942.db2.gz NRNVMWAVEMFGBL-CXUHLZMHSA-N 0 0 386.429 3.009 50 10 GGCARN COc1ccc(CNC(=O)c2c(C)oc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000002700659 570504892 /nfs/dbraw/zinc/50/48/92/570504892.db2.gz XQTWWQCHTYENDU-UHFFFAOYSA-N 0 0 375.380 3.302 50 10 GGCARN COc1ccc(N2CCOCC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000007496922 570506344 /nfs/dbraw/zinc/50/63/44/570506344.db2.gz FBFDBVVIDOCGSP-UHFFFAOYSA-N 0 0 391.811 3.346 50 10 GGCARN CC(=O)N1c2ccccc2C(=C2SC(Nc3ccc(F)cc3)=NC2=O)C1=O ZINC000005214907 570512337 /nfs/dbraw/zinc/51/23/37/570512337.db2.gz SQGXNSNPVKDJFS-NXVVXOECSA-N 0 0 381.388 3.171 50 10 GGCARN COc1ccccc1-n1c(C)cc(/C=C2\C(=N)N3N=CSC3=NC2=O)c1C ZINC000002833326 570519276 /nfs/dbraw/zinc/51/92/76/570519276.db2.gz FHELCOYFNMZHMB-WJNHLLBISA-N 0 0 379.445 3.352 50 10 GGCARN COc1ccc(NC(=O)[C@@H]2CCCN2c2ccc(OC)c(OC)c2)cc1OC ZINC000000795170 570533717 /nfs/dbraw/zinc/53/37/17/570533717.db2.gz HNIHXHLFZJBPSO-INIZCTEOSA-N 0 0 386.448 3.329 50 10 GGCARN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccccn1 ZINC000008642952 570536048 /nfs/dbraw/zinc/53/60/48/570536048.db2.gz VXDBYXIAGRIIQS-KAMYIIQDSA-N 0 0 387.461 3.451 50 10 GGCARN COc1ccc(N2CCN(c3nc(-c4ccc(C)cc4)cc(=O)[nH]3)CC2)cc1 ZINC000009355725 570555904 /nfs/dbraw/zinc/55/59/04/570555904.db2.gz CQYACVHYOXXSDB-UHFFFAOYSA-N 0 0 376.460 3.081 50 10 GGCARN Cc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)c(C)n1-c1cccc(O)c1 ZINC000005369507 570565577 /nfs/dbraw/zinc/56/55/77/570565577.db2.gz BQEJSOXNYLUUDN-MZAFNCFESA-N 0 0 379.445 3.439 50 10 GGCARN Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3ccc(O)cc3)S2)CC1 ZINC000005521746 570625999 /nfs/dbraw/zinc/62/59/99/570625999.db2.gz IOGJVTZOCMBWTG-XMHGGMMESA-N 0 0 379.485 3.493 50 10 GGCARN COC(=O)c1ccccc1NC(=S)N1CCN(c2ccc(OC)cc2)CC1 ZINC000013573655 570657863 /nfs/dbraw/zinc/65/78/63/570657863.db2.gz CZUZRPHXEPWAIO-UHFFFAOYSA-N 0 0 385.489 3.001 50 10 GGCARN CNc1ccc(NS(=O)(=O)c2ccccc2)c2c1C(=O)c1ccccc1C2=O ZINC000005345033 570661840 /nfs/dbraw/zinc/66/18/40/570661840.db2.gz HEJZTDHKSMXKSD-UHFFFAOYSA-N 0 0 392.436 3.305 50 10 GGCARN COc1ccc2c(c1)/C(=C1/SC(=S)N(Cc3ccccc3)C1=O)C(=O)N2 ZINC000012437002 570662561 /nfs/dbraw/zinc/66/25/61/570662561.db2.gz KPHQLVNKYHYODE-NXVVXOECSA-N 0 0 382.466 3.419 50 10 GGCARN CC(=O)N1C(=O)/C(=C2\SC(=S)N(c3ccc(O)cc3)C2=O)c2ccccc21 ZINC000012436950 570662592 /nfs/dbraw/zinc/66/25/92/570662592.db2.gz QLXDMMAIYMUFTA-NXVVXOECSA-N 0 0 396.449 3.061 50 10 GGCARN COc1ccc(-c2noc(CN3CCN(c4ccc(OC)cc4)C[C@@H]3C)n2)cc1 ZINC000055282250 570690309 /nfs/dbraw/zinc/69/03/09/570690309.db2.gz OOFWSUTXHJDHQJ-INIZCTEOSA-N 0 0 394.475 3.465 50 10 GGCARN O=C(NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccco1 ZINC000004086291 570726357 /nfs/dbraw/zinc/72/63/57/570726357.db2.gz RREVSJFKDHMHGW-UHFFFAOYSA-N 0 0 376.393 3.182 50 10 GGCARN COC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CC(C)(C)N(C)C3 ZINC000013116083 570746911 /nfs/dbraw/zinc/74/69/11/570746911.db2.gz XMGHDGHNAIRUKD-UHFFFAOYSA-N 0 0 388.537 3.422 50 10 GGCARN O=C(Cn1cc(C=C2SC(=S)NC2=O)c2ccccc21)NCc1ccco1 ZINC000013425242 570754378 /nfs/dbraw/zinc/75/43/78/570754378.db2.gz OHQYVZYJAJXYJA-PXNMLYILSA-N 0 0 397.481 3.040 50 10 GGCARN CC1(C)C[C@@]2(C[C@H](c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1 ZINC000013571069 570759128 /nfs/dbraw/zinc/75/91/28/570759128.db2.gz LEGCCBSEPHWKRY-XCLFUZPHSA-N 0 0 388.464 3.494 50 10 GGCARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C(=O)N1c1ccccc1 ZINC000013582955 570760435 /nfs/dbraw/zinc/76/04/35/570760435.db2.gz CDDLFXDKCXDPNN-NJDAHSKKSA-N 0 0 386.407 3.443 50 10 GGCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc1 ZINC000013590083 570761122 /nfs/dbraw/zinc/76/11/22/570761122.db2.gz DHBSFLPBRZHUAA-SSZFMOIBSA-N 0 0 390.530 3.299 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S)c1cccnc1 ZINC000013692332 570776224 /nfs/dbraw/zinc/77/62/24/570776224.db2.gz VGKHTCLENLDPKJ-YBEGLDIGSA-N 0 0 392.465 3.176 50 10 GGCARN COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(OC)c1OC ZINC000013752193 570784920 /nfs/dbraw/zinc/78/49/20/570784920.db2.gz AJLRZLKECXRFHC-ZENNRRHLSA-N 0 0 395.502 3.093 50 10 GGCARN COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc(F)cc2)C1=O ZINC000013749786 570784939 /nfs/dbraw/zinc/78/49/39/570784939.db2.gz FUNYLXZPVPBDDD-GDNBJRDFSA-N 0 0 388.445 3.381 50 10 GGCARN CN1CC[NH+]([C@@H](CC(=O)Nc2ccc(/N=N\c3ccccc3)cc2)C(=O)[O-])CC1 ZINC000101090873 570806507 /nfs/dbraw/zinc/80/65/07/570806507.db2.gz ALJFYISMCGVBJZ-OAFDPHIXSA-N 0 0 395.463 3.131 50 10 GGCARN CSc1ccc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1 ZINC000004656100 570808855 /nfs/dbraw/zinc/80/88/55/570808855.db2.gz XYUBBVIRGAWUHT-DIQJHTJGSA-N 0 0 379.470 3.471 50 10 GGCARN Cc1cccc(OCC2=NN3C(=NC(=O)/C(=C/c4ccc(O)cc4)C3=N)S2)c1 ZINC000004679652 570825822 /nfs/dbraw/zinc/82/58/22/570825822.db2.gz BIMZAYVPCPEBIC-VGZNWPKRSA-N 0 0 392.440 3.399 50 10 GGCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 ZINC000102001933 570840278 /nfs/dbraw/zinc/84/02/78/570840278.db2.gz XUOTZVXRRHVPTC-GIJQJNRQSA-N 0 0 377.360 3.239 50 10 GGCARN CCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1nnc(C)s1 ZINC000044085622 570862196 /nfs/dbraw/zinc/86/21/96/570862196.db2.gz AGKIOCKMNLNLFI-UHFFFAOYSA-N 0 0 389.506 3.469 50 10 GGCARN COC(=O)Cn1c(-c2ccccc2)cnc1SCC(=O)Nc1ccccc1 ZINC000044085940 570862702 /nfs/dbraw/zinc/86/27/02/570862702.db2.gz XFSGTJXEMWNOOB-UHFFFAOYSA-N 0 0 381.457 3.454 50 10 GGCARN CNC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1Cc1ccccc1 ZINC000044086358 570863451 /nfs/dbraw/zinc/86/34/51/570863451.db2.gz QDNSADNFDMEANL-UHFFFAOYSA-N 0 0 382.445 3.345 50 10 GGCARN CN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)CC1 ZINC000023109648 570907248 /nfs/dbraw/zinc/90/72/48/570907248.db2.gz SEUIEHXMIMPYRZ-SFQUDFHCSA-N 0 0 398.444 3.073 50 10 GGCARN CCCOc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)OC)C2=O)cc1OC ZINC000012635841 570931967 /nfs/dbraw/zinc/93/19/67/570931967.db2.gz MWNFQTZCIZWNLR-MKVLZVNKSA-N 0 0 395.502 3.247 50 10 GGCARN O=C(NN1C(=O)/C(=C\c2ccco2)SC1=S)c1ccc(OC(F)F)cc1 ZINC000001255243 570950271 /nfs/dbraw/zinc/95/02/71/570950271.db2.gz PVSUMWFMBNEGRW-XYOKQWHBSA-N 0 0 396.396 3.427 50 10 GGCARN CC(NCCCO)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000004736827 570952277 /nfs/dbraw/zinc/95/22/77/570952277.db2.gz ZEPNSUBBVZOWIA-NBVRZTHBSA-N 0 0 392.484 3.293 50 10 GGCARN O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1cccc(O)c1 ZINC000033339036 570989445 /nfs/dbraw/zinc/98/94/45/570989445.db2.gz GOMJVUOOUNURJJ-XMHGGMMESA-N 0 0 379.485 3.180 50 10 GGCARN Cn1c2ccc(/C=C3\SC(=S)N(c4cccc(F)c4)C3=O)cc2n(C)c1=O ZINC000108957417 570993756 /nfs/dbraw/zinc/99/37/56/570993756.db2.gz BMACHYCDQGATCD-SXGWCWSVSA-N 0 0 399.472 3.422 50 10 GGCARN CC[C@H](C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1)c1ccccc1 ZINC000007650770 571011781 /nfs/dbraw/zinc/01/17/81/571011781.db2.gz LUIOPVDGWLNXFO-NRFANRHFSA-N 0 0 396.487 3.081 50 10 GGCARN CC(C)(C)c1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000002367883 1398308918 /nfs/dbraw/zinc/30/89/18/1398308918.db2.gz JREFAPUVFOQFMI-GWQWUEFDSA-N 0 0 395.571 3.372 50 10 GGCARN Cc1cccc(C2=NN3C(=NC(=O)/C(=C/c4ccc5c(c4)OCO5)C3=N)S2)c1 ZINC000003854704 1398376147 /nfs/dbraw/zinc/37/61/47/1398376147.db2.gz CKNXMZQVRYGIAT-TVJXHFOGSA-N 0 0 390.424 3.391 50 10 GGCARN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc1 ZINC000004063586 1398378263 /nfs/dbraw/zinc/37/82/63/1398378263.db2.gz QQSBMRAEIHPQPP-YBEGLDIGSA-N 0 0 399.497 3.320 50 10 GGCARN CCCCOC(=O)CN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S ZINC000004263416 1398387408 /nfs/dbraw/zinc/38/74/08/1398387408.db2.gz ZUWNIOUURYVZAS-GDNBJRDFSA-N 0 0 395.502 3.248 50 10 GGCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)COc2ccccc2F)cc1 ZINC000008846233 1398847663 /nfs/dbraw/zinc/84/76/63/1398847663.db2.gz RWPQIMDLUHLHQO-LJQANCHMSA-N 0 0 386.467 3.478 50 10 GGCARN COC(=O)Cc1c(C)c2cc(CNc3ccc(OC)cc3)c(O)c(C)c2oc1=O ZINC000009061192 1398852952 /nfs/dbraw/zinc/85/29/52/1398852952.db2.gz XAJFDGQWYMQDBN-UHFFFAOYSA-N 0 0 397.427 3.452 50 10 GGCARN COc1ccc(-c2noc(CN3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000055554745 1406999715 /nfs/dbraw/zinc/99/97/15/1406999715.db2.gz VZVIUOASNYEPCC-UHFFFAOYSA-N 0 0 380.448 3.076 50 10 GGCARN COc1ccc(N2CCN(c3ncnc4c3ncn4-c3ccccc3)CC2)cc1 ZINC000019926120 1399339246 /nfs/dbraw/zinc/33/92/46/1399339246.db2.gz FRPIZWZVOTVFOX-UHFFFAOYSA-N 0 0 386.459 3.151 50 10 GGCARN COc1ccc(OC)c(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)c1 ZINC000022229197 1399446087 /nfs/dbraw/zinc/44/60/87/1399446087.db2.gz NZCKPKBEMUAEMF-WSYITQDSSA-N 0 0 392.440 3.371 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)cc1 ZINC000056907088 1407472402 /nfs/dbraw/zinc/47/24/02/1407472402.db2.gz RAWSSWXDJVEQAP-UHFFFAOYSA-N 0 0 390.443 3.240 50 10 GGCARN COc1ccc(N2CCN(CCNC(=O)c3ccc(OC(C)C)cc3)CC2)cc1 ZINC000056997164 1407494753 /nfs/dbraw/zinc/49/47/53/1407494753.db2.gz MNICCNFIKCFATR-UHFFFAOYSA-N 0 0 397.519 3.034 50 10 GGCARN COc1ccc(N2CCN(CCNC(=O)CCSc3ccccc3)CC2)cc1 ZINC000057003944 1407497343 /nfs/dbraw/zinc/49/73/43/1407497343.db2.gz ZECLUWZXXZQPHG-UHFFFAOYSA-N 0 0 399.560 3.116 50 10 GGCARN COc1ccc(-c2cc(C(=O)NCc3ccc(N(C)C)cc3)[nH]n2)c(OC)c1 ZINC000057477373 1407631562 /nfs/dbraw/zinc/63/15/62/1407631562.db2.gz YYFAZYTUOGNCGM-UHFFFAOYSA-N 0 0 380.448 3.090 50 10 GGCARN Cc1ccc(CN2CCN(C3=NC(=O)/C(=C/c4cccnc4)S3)CC2)cc1 ZINC000071785168 1409823875 /nfs/dbraw/zinc/82/38/75/1409823875.db2.gz IQWAWAXPBXHVHF-UYRXBGFRSA-N 0 0 378.501 3.178 50 10 GGCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000018058262 210213823 /nfs/dbraw/zinc/21/38/23/210213823.db2.gz NTUHJXFBHFIALW-UHFFFAOYSA-N 0 0 377.219 3.464 50 10 GGCARN Cc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCOCC1 ZINC000016838269 210199166 /nfs/dbraw/zinc/19/91/66/210199166.db2.gz FFXKQKPLYHMKEO-QHCPKHFHSA-N 0 0 393.531 3.181 50 10 GGCARN O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)Nc1cccc(O)c1 ZINC000016922195 210198730 /nfs/dbraw/zinc/19/87/30/210198730.db2.gz DNHMCALEDKMNLD-NVNXTCNLSA-N 0 0 388.445 3.371 50 10 GGCARN O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)Nc1ccccc1O ZINC000016922198 210198461 /nfs/dbraw/zinc/19/84/61/210198461.db2.gz OQLQZGPFHWRIHH-DHDCSXOGSA-N 0 0 388.445 3.371 50 10 GGCARN CN(C)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)cc1 ZINC000016769982 210197254 /nfs/dbraw/zinc/19/72/54/210197254.db2.gz ZUYBFIQMXVYJCI-WJDWOHSUSA-N 0 0 399.497 3.004 50 10 GGCARN COc1cccc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)c1 ZINC000016677561 210192293 /nfs/dbraw/zinc/19/22/93/210192293.db2.gz LZCUUGYWFBLTOV-WJDWOHSUSA-N 0 0 384.482 3.170 50 10 GGCARN COc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)c1O ZINC000016606837 210190560 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COc1ccc(C=C2SC(=S)NC2=O)cc1CSc1nccn1C ZINC000013640508 210074631 /nfs/dbraw/zinc/07/46/31/210074631.db2.gz VNHACURKYWMYKE-JYRVWZFOSA-N 0 0 377.516 3.210 50 10 GGCARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000013655978 210076619 /nfs/dbraw/zinc/07/66/19/210076619.db2.gz AXIRJHLOCNKGFU-PDGQHHTCSA-N 0 0 383.473 3.255 50 10 GGCARN Cc1ccc(-c2ccc(/C=C3\SC(N4CCOCC4)=NC3=O)o2)cc1[N+](=O)[O-] ZINC000013661980 210075333 /nfs/dbraw/zinc/07/53/33/210075333.db2.gz CWBLSAHGKHNCQA-BOPFTXTBSA-N 0 0 399.428 3.466 50 10 GGCARN CC(C)(C)c1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000013618945 210073163 /nfs/dbraw/zinc/07/31/63/210073163.db2.gz JREFAPUVFOQFMI-MKRLJBPISA-N 0 0 395.571 3.372 50 10 GGCARN COc1ccc(N2CCN(CC(=O)N[C@H](C)c3cc(C)ccc3C)CC2)cc1 ZINC000013323431 210057540 /nfs/dbraw/zinc/05/75/40/210057540.db2.gz CBAWQSDWMXUIEQ-LJQANCHMSA-N 0 0 381.520 3.311 50 10 GGCARN O=C1/C(=C/c2cccc3cccnc23)SC(=S)N1CCCN1CCOCC1 ZINC000013014543 210047578 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/nfs/dbraw/zinc/24/98/03/212249803.db2.gz OIDNTCANBLLREE-HXUWFJFHSA-N 0 0 396.399 3.440 50 10 GGCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(SC(F)F)cc2)o1 ZINC000001453190 212246236 /nfs/dbraw/zinc/24/62/36/212246236.db2.gz LVKZHRPWPVGADF-UHFFFAOYSA-N 0 0 380.397 3.176 50 10 GGCARN O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C\c1ccc(O)cc1 ZINC000001274954 212233717 /nfs/dbraw/zinc/23/37/17/212233717.db2.gz ADVASRMVMYKDMA-AQTBWJFISA-N 0 0 383.448 3.324 50 10 GGCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1cccc(F)c1 ZINC000001262821 212232664 /nfs/dbraw/zinc/23/26/64/212232664.db2.gz CBXALHSJLIREER-UHFFFAOYSA-N 0 0 386.404 3.168 50 10 GGCARN O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccn1 ZINC000001218419 212230410 /nfs/dbraw/zinc/23/04/10/212230410.db2.gz PWUDMGKYHCIOTE-BENRWUELSA-N 0 0 375.500 3.373 50 10 GGCARN Cc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000001201347 212228600 /nfs/dbraw/zinc/22/86/00/212228600.db2.gz QJUMHOSXTRLLCZ-SXGWCWSVSA-N 0 0 398.465 3.270 50 10 GGCARN COc1ccc(N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1 ZINC000001110042 212218013 /nfs/dbraw/zinc/21/80/13/212218013.db2.gz BNCLTGMZZDJZEM-UHFFFAOYSA-N 0 0 388.533 3.440 50 10 GGCARN CN1C(=O)C(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N(C)C1=O ZINC000000975216 212200755 /nfs/dbraw/zinc/20/07/55/212200755.db2.gz VDXCPEWEBMPMJH-UHFFFAOYSA-N 0 0 378.306 3.399 50 10 GGCARN CC1(C)C[C@]2(C[C@@H](c3cccs3)c3ccc(O)c(O)c3O2)NC(=S)N1 ZINC000000875593 212191923 /nfs/dbraw/zinc/19/19/23/212191923.db2.gz KASDRFHIUMIOQD-ADLMAVQZSA-N 0 0 376.503 3.416 50 10 GGCARN CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000000845588 212188512 /nfs/dbraw/zinc/18/85/12/212188512.db2.gz CGLIMHLCHLPAIF-FQEVSTJZSA-N 0 0 394.475 3.418 50 10 GGCARN CCOc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000000845589 212188457 /nfs/dbraw/zinc/18/84/57/212188457.db2.gz CGLIMHLCHLPAIF-HXUWFJFHSA-N 0 0 394.475 3.418 50 10 GGCARN O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000836479 212187582 /nfs/dbraw/zinc/18/75/82/212187582.db2.gz CQYMCBGYNJJBJR-LFIBNONCSA-N 0 0 385.401 3.157 50 10 GGCARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000000725460 212178590 /nfs/dbraw/zinc/17/85/90/212178590.db2.gz CFIXLNNBXLCMLW-HXUWFJFHSA-N 0 0 379.460 3.166 50 10 GGCARN CN1C(=O)C(=Cc2ccc(OCc3ccccc3F)cc2)C(=O)N(C)C1=S ZINC000000660701 212171155 /nfs/dbraw/zinc/17/11/55/212171155.db2.gz BDOFAZGFMSUQIN-UHFFFAOYSA-N 0 0 384.432 3.003 50 10 GGCARN CN(C)c1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1 ZINC000000628928 212166239 /nfs/dbraw/zinc/16/62/39/212166239.db2.gz HCZXVJAKQGGMGJ-LFIBNONCSA-N 0 0 382.876 3.085 50 10 GGCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1 ZINC000000653844 212169821 /nfs/dbraw/zinc/16/98/21/212169821.db2.gz HSSWXZRYMWSMGY-DHDCSXOGSA-N 0 0 398.371 3.069 50 10 GGCARN CCOc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000000641225 212168597 /nfs/dbraw/zinc/16/85/97/212168597.db2.gz VZCYFGBTERWVSY-HXUWFJFHSA-N 0 0 394.475 3.418 50 10 GGCARN COc1cc(OC)c(OC)cc1/C=C1\SC(N2CCC[C@H](C)C2)=NC1=O ZINC000000639499 212168681 /nfs/dbraw/zinc/16/86/81/212168681.db2.gz OORGEFKJKYQRFI-CHROMADKSA-N 0 0 376.478 3.415 50 10 GGCARN COc1ccc(-c2c(C)c3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2=O)cc1 ZINC000020605071 212152300 /nfs/dbraw/zinc/15/23/00/212152300.db2.gz BOAYRVJVVVUTPN-UHFFFAOYSA-N 0 0 394.471 3.230 50 10 GGCARN COC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+](C)C)c2=O)cc1 ZINC000020573462 212151745 /nfs/dbraw/zinc/15/17/45/212151745.db2.gz HXMHDPXEDYFYHP-UHFFFAOYSA-N 0 0 383.400 3.448 50 10 biogenic GGCARN O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c2ccc(O)c(O)c2o1 ZINC000054219979 212131945 /nfs/dbraw/zinc/13/19/45/212131945.db2.gz IXFSHHDRVOOJGA-UHFFFAOYSA-N 0 0 386.835 3.180 50 10 biogenic GGCARN COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(C)CC4)c23)cc1 ZINC000218127379 212113956 /nfs/dbraw/zinc/11/39/56/212113956.db2.gz RMWIVORSAIIDAU-UHFFFAOYSA-N 0 0 380.444 3.125 50 10 biogenic GGCARN O=C1/C(=C/c2cccc3ccccc23)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000002278164 220516910 /nfs/dbraw/zinc/51/69/10/220516910.db2.gz AMBRZQPSYCROCH-KWZJRMENSA-N 0 0 389.523 3.228 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000004703627 220750928 /nfs/dbraw/zinc/75/09/28/220750928.db2.gz IZCGJIZRWRYBPN-UHFFFAOYSA-N 0 0 375.812 3.219 50 10 GGCARN CCN1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N(CC)C1=S ZINC000004742270 220758387 /nfs/dbraw/zinc/75/83/87/220758387.db2.gz QMEFASFFGGQKND-UHFFFAOYSA-N 0 0 399.428 3.234 50 10 GGCARN Cc1cc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)no1 ZINC000004745592 220759966 /nfs/dbraw/zinc/75/99/66/220759966.db2.gz QRAMBCUYZSLLSI-FMIVXFBMSA-N 0 0 377.447 3.196 50 10 GGCARN CC1=NC(=S)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCc1ccccc1 ZINC000005127527 220833254 /nfs/dbraw/zinc/83/32/54/220833254.db2.gz FMTFFLQOHOAPML-IBGZPJMESA-N 0 0 381.501 3.289 50 10 GGCARN CCOC(=O)c1sc(N2N=C(C)/C(=C\c3ccc4c(c3)OCO4)C2=O)nc1C ZINC000006350342 220930456 /nfs/dbraw/zinc/93/04/56/220930456.db2.gz PIEIRMCQWOGXLE-NTUHNPAUSA-N 0 0 399.428 3.163 50 10 biogenic,in-vitro GGCARN Nc1c(NCCO)cc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O ZINC000006664810 220949826 /nfs/dbraw/zinc/94/98/26/220949826.db2.gz AASLTIAHSYACKN-UHFFFAOYSA-N 0 0 379.460 3.193 50 10 GGCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008846032 221061445 /nfs/dbraw/zinc/06/14/45/221061445.db2.gz RLDJPHWGAICMOE-HXUWFJFHSA-N 0 0 383.448 3.482 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)cc4O)n[nH]3)CC2)cc1 ZINC000008845691 221061808 /nfs/dbraw/zinc/06/18/08/221061808.db2.gz WSZBDOUSJRAROL-UHFFFAOYSA-N 0 0 392.459 3.062 50 10 GGCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)Nc1cccc2ncccc21 ZINC000008765195 221057228 /nfs/dbraw/zinc/05/72/28/221057228.db2.gz MLRAPPIUQNREIM-UHFFFAOYSA-N 0 0 376.368 3.242 50 10 biogenic GGCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)[C@H]2COc3ccccc3O2)cc1 ZINC000009338757 221078235 /nfs/dbraw/zinc/07/82/35/221078235.db2.gz PXXUEQXBJHRGJF-SIKLNZKXSA-N 0 0 396.487 3.100 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(=O)c4ccc(C)c(C)c4o3)CC2)cc1 ZINC000009341651 221078521 /nfs/dbraw/zinc/07/85/21/221078521.db2.gz CJGYYZWRHCLRBN-UHFFFAOYSA-N 0 0 392.455 3.381 50 10 GGCARN CC[C@H](Oc1ccccc1OC)C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009669078 221088199 /nfs/dbraw/zinc/08/81/99/221088199.db2.gz XMPIXCDSTGTNDD-IBGZPJMESA-N 0 0 384.476 3.210 50 10 GGCARN COc1ccc(N2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 ZINC000009694932 221090246 /nfs/dbraw/zinc/09/02/46/221090246.db2.gz UVUOEUMGVRMNGZ-UHFFFAOYSA-N 0 0 380.897 3.001 50 10 GGCARN O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(N2CCOCC2)cc1 ZINC000010113249 221097532 /nfs/dbraw/zinc/09/75/32/221097532.db2.gz KOGFALDKBCLELN-UHFFFAOYSA-N 0 0 379.504 3.444 50 10 GGCARN COc1ccc(N2CCN(c3nc(C)c4c(n3)CC(C)(C)CC4=O)CC2)cc1 ZINC000010156601 221098577 /nfs/dbraw/zinc/09/85/77/221098577.db2.gz XLJSSTZQWGZNLN-UHFFFAOYSA-N 0 0 380.492 3.275 50 10 GGCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000011915366 221136584 /nfs/dbraw/zinc/13/65/84/221136584.db2.gz PFZTYGVBZXJIEZ-SFHVURJKSA-N 0 0 383.448 3.482 50 10 GGCARN CCOc1ccc2c(c1)/C(=C1/SC(=S)N(Cc3ccco3)C1=O)C(=O)N2 ZINC000012437053 221193745 /nfs/dbraw/zinc/19/37/45/221193745.db2.gz FEULZIKPOVNNJT-PFONDFGASA-N 0 0 386.454 3.402 50 10 GGCARN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000012947081 221250000 /nfs/dbraw/zinc/25/00/00/221250000.db2.gz OIKLWIHODZGJFT-AQTBWJFISA-N 0 0 392.415 3.238 50 10 GGCARN COC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccccn3)c2C)C1=O ZINC000012959250 221250453 /nfs/dbraw/zinc/25/04/53/221250453.db2.gz MRYNKOURVBSVEQ-OJNRTJSBSA-N 0 0 385.445 3.087 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 ZINC000013331670 221265754 /nfs/dbraw/zinc/26/57/54/221265754.db2.gz CQMYUBLSOLMEHU-UHFFFAOYSA-N 0 0 386.320 3.353 50 10 GGCARN CCCOc1ccc(/C=C2\SC(=S)N(CCC(=O)OC)C2=O)cc1OC ZINC000013388690 221268059 /nfs/dbraw/zinc/26/80/59/221268059.db2.gz HVNLPVHDCGREKF-PTNGSMBKSA-N 0 0 395.502 3.248 50 10 GGCARN CCOc1ccc(/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1OC ZINC000013424018 221268232 /nfs/dbraw/zinc/26/82/32/221268232.db2.gz WSULWUNYYWIZDG-IVSZAIQQSA-N 0 0 376.478 3.173 50 10 GGCARN CCOc1cc(/C=C2/C(=N)N3N=C(c4ccccc4)SC3=NC2=O)ccc1O ZINC000013522348 221269958 /nfs/dbraw/zinc/26/99/58/221269958.db2.gz VPKIWXCIKAJVLR-QBILMKHKSA-N 0 0 392.440 3.458 50 10 GGCARN CCOc1cc(/C=C2\C(=O)N(Cc3ccco3)C(C)=C2C(=O)OC)ccc1O ZINC000013522246 221270700 /nfs/dbraw/zinc/27/07/00/221270700.db2.gz WMPJKOBSSZGJQD-YBEGLDIGSA-N 0 0 383.400 3.257 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)c1cccnc1 ZINC000013532610 221271698 /nfs/dbraw/zinc/27/16/98/221271698.db2.gz QVSSKCNZNMAARB-JYRVWZFOSA-N 0 0 375.862 3.281 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)c1ccncc1 ZINC000013534330 221272295 /nfs/dbraw/zinc/27/22/95/221272295.db2.gz XRBNTOTWUMZHDY-LCYFTJDESA-N 0 0 375.862 3.281 50 10 GGCARN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)N2CCCCC2)C1=O ZINC000013576666 221274512 /nfs/dbraw/zinc/27/45/12/221274512.db2.gz KZBUTVOPSCUHOQ-SSZFMOIBSA-N 0 0 390.530 3.299 50 10 GGCARN O=C1/C(=C\c2ccc3ncccc3c2)SC(=S)N1CCCN1CCOCC1 ZINC000013686385 221280691 /nfs/dbraw/zinc/28/06/91/221280691.db2.gz NBGPPSDEZUVUMA-NBVRZTHBSA-N 0 0 399.541 3.158 50 10 GGCARN O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1ccc(O)cc1 ZINC000013839757 221292180 /nfs/dbraw/zinc/29/21/80/221292180.db2.gz FZAZJEGYSQLMGX-XMHGGMMESA-N 0 0 379.485 3.180 50 10 GGCARN COc1cc(N2CCCC2)ccc1/C=C1/NC(=O)N(Cc2ccccc2)C1=O ZINC000014010250 221295486 /nfs/dbraw/zinc/29/54/86/221295486.db2.gz TVAVZNBEUFSOKY-CPNJWEJPSA-N 0 0 377.444 3.388 50 10 GGCARN CCCCOc1ccc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1OC ZINC000015767415 221343009 /nfs/dbraw/zinc/34/30/09/221343009.db2.gz XUDHEPUARFWSTI-GDNBJRDFSA-N 0 0 395.502 3.248 50 10 GGCARN COc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)c1O ZINC000016606834 221366390 /nfs/dbraw/zinc/36/63/90/221366390.db2.gz GLSXZQIIWGZBSO-INIZCTEOSA-N 0 0 387.823 3.321 50 10 GGCARN Cc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)c1 ZINC000016838372 221372410 /nfs/dbraw/zinc/37/24/10/221372410.db2.gz FSMSQHKWJMTITL-HSZRJFAPSA-N 0 0 393.531 3.181 50 10 GGCARN COc1cccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccccc32)c1 ZINC000044169790 132418016 /nfs/dbraw/zinc/41/80/16/132418016.db2.gz QODSIDDCGJVCFR-UHFFFAOYSA-N 0 0 398.484 3.475 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3ccc(-c4cc[nH]n4)cc3)[C@@H](C)C2)cc1 ZINC000072454489 136171074 /nfs/dbraw/zinc/17/10/74/136171074.db2.gz CQJBKBGLGFTESD-INIZCTEOSA-N 0 0 376.460 3.436 50 10 GGCARN CCn1nc(CC(C)C)cc1C(=O)N1CCN(c2ccc(OC)cc2)C[C@H]1C ZINC000091746128 136177091 /nfs/dbraw/zinc/17/70/91/136177091.db2.gz YEJOBPNBSLGTHI-QGZVFWFLSA-N 0 0 384.524 3.461 50 10 GGCARN Cc1cccc(N2CCN(C3=NC(=O)/C(=C/c4ccccc4O)S3)CC2)c1 ZINC000000941929 136193017 /nfs/dbraw/zinc/19/30/17/136193017.db2.gz OKSDVSJFWRDIFF-RGEXLXHISA-N 0 0 379.485 3.493 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3ccc(Br)s3)CC2)cc1 ZINC000013331786 136201001 /nfs/dbraw/zinc/20/10/01/136201001.db2.gz MBGBIWYXIKVILD-UHFFFAOYSA-N 0 0 381.295 3.482 50 10 GGCARN COC(=O)Cc1c(C)c2ccc([O-])c(C[N@H+](C)Cc3ccccc3)c2oc1=O ZINC000085879929 222324724 /nfs/dbraw/zinc/32/47/24/222324724.db2.gz WQIYKDMALCBQJY-UHFFFAOYSA-N 0 0 381.428 3.155 50 10 biogenic GGCARN COc1ccccc1NC(=O)[C@@H](N=Nc1ccc([N+](=O)[O-])cc1OC)C(C)=O ZINC000095866612 222360872 /nfs/dbraw/zinc/36/08/72/222360872.db2.gz ZTISORAUJJGACZ-UAFUQJIBSA-N 0 0 386.364 3.292 50 10 GGCARN COc1ccc(CCNC(C)=C2C(C)=NN(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000101469805 222472938 /nfs/dbraw/zinc/47/29/38/222472938.db2.gz OAABIPRXFFTFIE-ZHZULCJRSA-N 0 0 394.431 3.432 50 10 GGCARN COc1ccc(N2CCOCC2)c(NC(=O)c2cc(Cl)ccc2OC)c1 ZINC000006715933 534016717 /nfs/dbraw/zinc/01/67/17/534016717.db2.gz SDWKPRBVZAXICE-UHFFFAOYSA-N 0 0 376.840 3.446 50 10 GGCARN COc1ccc(N2CCN(C(=S)Nc3ccc(OC)cc3OC)CC2)cc1 ZINC000000784646 524421615 /nfs/dbraw/zinc/42/16/15/524421615.db2.gz AILYBVMTGFCFHQ-UHFFFAOYSA-N 0 0 387.505 3.231 50 10 GGCARN Cc1c(NC=C2C(=O)N(c3ccccc3)N=C2C)c(=O)n(-c2ccccc2)n1C ZINC000100271302 525820763 /nfs/dbraw/zinc/82/07/63/525820763.db2.gz WIRAHGCXQNQXTF-XMHGGMMESA-N 0 0 387.443 3.203 50 10 GGCARN CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3F)N3CCOCC3)ccc21 ZINC000013008299 536397771 /nfs/dbraw/zinc/39/77/71/536397771.db2.gz BUDZQTZEABYLGD-JOCHJYFZSA-N 0 0 397.494 3.011 50 10 GGCARN CC(C)c1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000002279451 564186244 /nfs/dbraw/zinc/18/62/44/564186244.db2.gz FBKGSZSQFSDJQS-AHSSXEFNSA-N 0 0 381.544 3.198 50 10 GGCARN COCCCN1C(=O)/C(=C\c2cccc(Br)c2)C(C(=O)OC)=C1C ZINC000002810451 564190365 /nfs/dbraw/zinc/19/03/65/564190365.db2.gz MKIKZCZMQZHFTK-PTNGSMBKSA-N 0 0 394.265 3.158 50 10 GGCARN O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)N1CCCCC1 ZINC000004176460 564200892 /nfs/dbraw/zinc/20/08/92/564200892.db2.gz XXMASKCASMFSRT-NTCAYCPXSA-N 0 0 378.494 3.430 50 10 GGCARN CCCN1C(=O)/C(=C\c2ccc(I)o2)SC1=S ZINC000004699798 564205192 /nfs/dbraw/zinc/20/51/92/564205192.db2.gz ZZCCWCKRIWCQJO-SOFGYWHQSA-N 0 0 379.244 3.495 50 10 GGCARN COc1cc(Br)cc(CN2CCN(c3ccccc3)CC2)c1O ZINC000004980928 564210504 /nfs/dbraw/zinc/21/05/04/564210504.db2.gz OLOORPWJXUVLHY-UHFFFAOYSA-N 0 0 377.282 3.486 50 10 GGCARN COc1cccc(CN2CCN(Cc3cc(Br)ccc3O)CC2)c1 ZINC000019362125 564303444 /nfs/dbraw/zinc/30/34/44/564303444.db2.gz MDVAHUGCCUVBPY-UHFFFAOYSA-N 0 0 391.309 3.481 50 10 GGCARN CC[C@H](C)N1C(=O)/C(=C\N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000020648471 564308168 /nfs/dbraw/zinc/30/81/68/564308168.db2.gz CBWOXECVVCPDPC-JEFCNZTNSA-N 0 0 375.563 3.304 50 10 GGCARN Cc1ccc(S(=O)(=O)Oc2cccc(C=C3SC(=S)NC3=O)c2)cc1 ZINC000022170758 564314389 /nfs/dbraw/zinc/31/43/89/564314389.db2.gz XXQHRRDDLNHACN-GDNBJRDFSA-N 0 0 391.495 3.252 50 10 GGCARN COc1cccc(C=C2SC(=S)NC2=O)c1OC(=O)c1cccs1 ZINC000098086295 564912221 /nfs/dbraw/zinc/91/22/21/564912221.db2.gz NJQPJPRVTVGWFR-XYOKQWHBSA-N 0 0 377.468 3.465 50 10 GGCARN O=C(C(=O)c1ccccc1)c1n[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O ZINC000004817776 570238222 /nfs/dbraw/zinc/23/82/22/570238222.db2.gz UASNKBWILVPNSG-UHFFFAOYSA-N 0 0 380.359 3.404 50 10 GGCARN O=C1/C(=C\c2ccco2)SC(=S)N1CN1CCN(c2ccccc2)CC1 ZINC000020163981 570245703 /nfs/dbraw/zinc/24/57/03/570245703.db2.gz RIFJOMPBCKRJGO-GHRIWEEISA-N 0 0 385.514 3.261 50 10 GGCARN CCOc1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1OCC ZINC000001132835 570246316 /nfs/dbraw/zinc/24/63/16/570246316.db2.gz SHVSPOXAHHAMDK-UHFFFAOYSA-N 0 0 384.476 3.455 50 10 GGCARN CCc1cc2c(-c3ccccc3)cc(=O)oc2c(C[NH+]2CCN(C)CC2)c1[O-] ZINC000020229609 570249082 /nfs/dbraw/zinc/24/90/82/570249082.db2.gz LEKRUGVRIYDHSO-UHFFFAOYSA-N 0 0 378.472 3.475 50 10 GGCARN CC[C@@H](C)Oc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC ZINC000001153121 570249101 /nfs/dbraw/zinc/24/91/01/570249101.db2.gz XEMLRJPTMQWYGU-SNVBAGLBSA-N 0 0 396.896 3.125 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1ccc(O)cc1 ZINC000020264950 570250652 /nfs/dbraw/zinc/25/06/52/570250652.db2.gz BGIOAVKBBPKLAU-SXGWCWSVSA-N 0 0 395.465 3.420 50 10 GGCARN CN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)CC1 ZINC000020393824 570254007 /nfs/dbraw/zinc/25/40/07/570254007.db2.gz PAVPJJTWKTZFJH-ATVHPVEESA-N 0 0 398.444 3.073 50 10 GGCARN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000001407192 570262202 /nfs/dbraw/zinc/26/22/02/570262202.db2.gz KESSSXMNSQUOLU-UHFFFAOYSA-N 0 0 381.501 3.310 50 10 GGCARN COc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4ccc(OC)cc43)CC2)cc1 ZINC000020727658 570277018 /nfs/dbraw/zinc/27/70/18/570277018.db2.gz ILZWJKYWQYNPEW-NRFANRHFSA-N 0 0 395.459 3.133 50 10 GGCARN COc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4ccc(OC)cc43)CC2)cc1 ZINC000020727655 570277065 /nfs/dbraw/zinc/27/70/65/570277065.db2.gz ILZWJKYWQYNPEW-OAQYLSRUSA-N 0 0 395.459 3.133 50 10 GGCARN CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)cc1 ZINC000002369164 570284742 /nfs/dbraw/zinc/28/47/42/570284742.db2.gz GNWXDHWEYWYUQS-LICLKQGHSA-N 0 0 396.472 3.149 50 10 GGCARN COC(=O)C=C(C)Nc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1 ZINC000103705797 570296221 /nfs/dbraw/zinc/29/62/21/570296221.db2.gz USHVASGKGUJVPB-XXARGXJVSA-N 0 0 376.416 3.009 50 10 GGCARN Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(O)cc4)S3)CC2)cc1 ZINC000004834606 570310390 /nfs/dbraw/zinc/31/03/90/570310390.db2.gz YMKCBMCTMGHJLZ-XMHGGMMESA-N 0 0 379.485 3.493 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(-c4cccs4)nn3C)CC2)cc1 ZINC000035293652 570311762 /nfs/dbraw/zinc/31/17/62/570311762.db2.gz VKTMLBROSLVNAE-UHFFFAOYSA-N 0 0 382.489 3.120 50 10 GGCARN O=C(Nc1cccc(NC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O ZINC000003937611 570353799 /nfs/dbraw/zinc/35/37/99/570353799.db2.gz MIQUEZGHEJGPJB-UHFFFAOYSA-N 0 0 380.356 3.014 50 10 GGCARN CCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOC(C)C)cc1 ZINC000004132172 570358953 /nfs/dbraw/zinc/35/89/53/570358953.db2.gz DVYSLIAWJDCFHE-LJQANCHMSA-N 0 0 389.496 3.129 50 10 GGCARN O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2C[C@H](O)c1ccc(O)c(O)c1 ZINC000604405059 570361737 /nfs/dbraw/zinc/36/17/37/570361737.db2.gz VBJWEVIUNBTEJE-FQEVSTJZSA-N 0 0 399.402 3.358 50 10 biogenic GGCARN COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NC2CCCC2)C1=O ZINC000004263397 570364452 /nfs/dbraw/zinc/36/44/52/570364452.db2.gz GGMKAKJAEQCZDK-VBKFSLOCSA-N 0 0 390.530 3.345 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1cccnc1 ZINC000004942281 570377492 /nfs/dbraw/zinc/37/74/92/570377492.db2.gz AERWNGRBHRGSSU-NVNXTCNLSA-N 0 0 380.454 3.109 50 10 GGCARN CCC1=CC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)C=C1 ZINC000004591281 570385829 /nfs/dbraw/zinc/38/58/29/570385829.db2.gz QBBGXHUIXSDVNU-FMQUCBEESA-N 0 0 375.450 3.391 50 10 GGCARN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000004663548 570390958 /nfs/dbraw/zinc/39/09/58/570390958.db2.gz DBSMGYXKSACNQU-OVCLIPMQSA-N 0 0 384.417 3.099 50 10 GGCARN CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)NC1=S ZINC000004671894 570392160 /nfs/dbraw/zinc/39/21/60/570392160.db2.gz CFZZUYYZLRYUIE-MHWRWJLKSA-N 0 0 386.860 3.176 50 10 GGCARN COCCNC(C)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccc(OC)cc1 ZINC000004999685 570392869 /nfs/dbraw/zinc/39/28/69/570392869.db2.gz XRSHDVXBTPTUET-RGEXLXHISA-N 0 0 383.423 3.095 50 10 GGCARN COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1cccc(OC)c1 ZINC000004736901 570400038 /nfs/dbraw/zinc/40/00/38/570400038.db2.gz RSBDQEWOTDDUEQ-QNGOZBTKSA-N 0 0 393.443 3.025 50 10 GGCARN O=C1N=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)S/C1=C\c1ccccc1 ZINC000005047706 570406205 /nfs/dbraw/zinc/40/62/05/570406205.db2.gz IPAFYRIRINQPAC-JXAWBTAJSA-N 0 0 394.456 3.387 50 10 GGCARN CCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)C(=O)N(c2ccccc2)C1=S ZINC000004865555 570413403 /nfs/dbraw/zinc/41/34/03/570413403.db2.gz RTTSLVMNASANBU-LFIBNONCSA-N 0 0 394.452 3.369 50 10 GGCARN CC(NCCc1c[nH]cn1)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000004999674 570422903 /nfs/dbraw/zinc/42/29/03/570422903.db2.gz VCUKLXAVKUDTSG-HKWRFOASSA-N 0 0 389.434 3.406 50 10 GGCARN CC(NCCSCc1[nH]cnc1C)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000004999618 570422973 /nfs/dbraw/zinc/42/29/73/570422973.db2.gz JRMQWBSCFMTQRJ-AQTBWJFISA-N 0 0 387.484 3.377 50 10 GGCARN COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccc(OC)cc1 ZINC000004999642 570423070 /nfs/dbraw/zinc/42/30/70/570423070.db2.gz NRSDBDAKDXBKEL-QNGOZBTKSA-N 0 0 393.443 3.025 50 10 GGCARN COC(=O)C=C1NN(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1 ZINC000004999641 570423081 /nfs/dbraw/zinc/42/30/81/570423081.db2.gz DDDZBSFKYRMDAL-QNGOZBTKSA-N 0 0 393.443 3.025 50 10 GGCARN COc1ccc(/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000026688746 570427754 /nfs/dbraw/zinc/42/77/54/570427754.db2.gz QEVQETMJMPMJEP-HMMYKYKNSA-N 0 0 393.512 3.483 50 10 GGCARN COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccn3)C2=O)cc1 ZINC000027018628 570431027 /nfs/dbraw/zinc/43/10/27/570431027.db2.gz KPVPSXRCQBXJQL-QINSGFPZSA-N 0 0 399.497 3.320 50 10 GGCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNC[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000223247601 570452732 /nfs/dbraw/zinc/45/27/32/570452732.db2.gz OKKHTBKXSYRCCV-DEWISIQVSA-N 0 0 394.431 3.141 50 10 GGCARN COc1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2Cl)c1 ZINC000006715980 570489827 /nfs/dbraw/zinc/48/98/27/570489827.db2.gz GMCAOWWHMIOKBR-UHFFFAOYSA-N 0 0 376.840 3.203 50 10 GGCARN O=C1/C(=C/N2CCN(c3ccccc3)CC2)SC(=S)N1Cc1ccco1 ZINC000030819321 570496562 /nfs/dbraw/zinc/49/65/62/570496562.db2.gz FRTOYWGVNIMGIG-VKAVYKQESA-N 0 0 385.514 3.304 50 10 GGCARN COc1ccc(N2CCN(C(=O)Cn3cc(C(C)=O)c4ccccc43)CC2)cc1 ZINC000032101139 570508483 /nfs/dbraw/zinc/50/84/83/570508483.db2.gz NEMQXJJTOKCTAC-UHFFFAOYSA-N 0 0 391.471 3.201 50 10 GGCARN CC[C@@H](C)N1C(=O)/C(=C\c2ccc(N3CCCCCC3)cc2)C(=O)NC1=S ZINC000005219512 570513955 /nfs/dbraw/zinc/51/39/55/570513955.db2.gz YJOJILZALHVPAN-SULWINFOSA-N 0 0 385.533 3.492 50 10 GGCARN COc1ccc(-c2cc(=O)oc3c2ccc([O-])c3C[NH2+]C[C@@H]2CCCO2)cc1 ZINC000006670099 570528187 /nfs/dbraw/zinc/52/81/87/570528187.db2.gz WUDMTHJFIHEANE-INIZCTEOSA-N 0 0 381.428 3.443 50 10 GGCARN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O ZINC000008579946 570534980 /nfs/dbraw/zinc/53/49/80/570534980.db2.gz MRYNKOURVBSVEQ-LERPTODRSA-N 0 0 385.445 3.087 50 10 GGCARN CN(C)c1ccc(/C=C/CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000019634149 570536259 /nfs/dbraw/zinc/53/62/59/570536259.db2.gz FMHLCVWSUUZXQI-ONEGZZNKSA-N 0 0 379.504 3.312 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)ccc4o3)CC2)cc1 ZINC000005350417 570563359 /nfs/dbraw/zinc/56/33/59/570563359.db2.gz KXKMQHULILXIET-UHFFFAOYSA-N 0 0 378.428 3.072 50 10 GGCARN CCCCN1C(=O)C(=Cc2cc3c4c(c2)CCCN4CCC3)C(=O)NC1=S ZINC000006783095 570590007 /nfs/dbraw/zinc/59/00/07/570590007.db2.gz DHUVLFRTAMJPCI-LGMDPLHJSA-N 0 0 383.517 3.224 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(C)nc4c3cnn4C(C)C)CC2)cc1 ZINC000036366647 570645438 /nfs/dbraw/zinc/64/54/38/570645438.db2.gz ISERYSXRSPTGAF-UHFFFAOYSA-N 0 0 393.491 3.292 50 10 GGCARN COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4sccc4C)C3)CC2)cc1 ZINC000055211351 570687423 /nfs/dbraw/zinc/68/74/23/570687423.db2.gz AQLFMLWJEJQMDZ-LJQANCHMSA-N 0 0 399.560 3.492 50 10 GGCARN COc1ccc(CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1 ZINC000004663960 570812731 /nfs/dbraw/zinc/81/27/31/570812731.db2.gz ALMDQOGCHGBVAM-UYRXBGFRSA-N 0 0 380.404 3.042 50 10 GGCARN CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000101997207 570840288 /nfs/dbraw/zinc/84/02/88/570840288.db2.gz XHTAAYHQCLFJHY-PWRODBHTSA-N 0 0 393.487 3.399 50 10 GGCARN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccccc1 ZINC000103077016 570875164 /nfs/dbraw/zinc/87/51/64/570875164.db2.gz CDDLFXDKCXDPNN-PWRODBHTSA-N 0 0 386.407 3.443 50 10 GGCARN CN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S2)CC1 ZINC000023109665 570907419 /nfs/dbraw/zinc/90/74/19/570907419.db2.gz MFWRRUUISSOMOX-HMMYKYKNSA-N 0 0 393.512 3.483 50 10 GGCARN O=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)S/C1=C\c1ccc(O)cc1 ZINC000023115531 570908587 /nfs/dbraw/zinc/90/85/87/570908587.db2.gz LJMABELPNXEOFV-UYRXBGFRSA-N 0 0 397.475 3.319 50 10 GGCARN O=C1c2ccccc2C(=O)N1CNc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000004733839 570948112 /nfs/dbraw/zinc/94/81/12/570948112.db2.gz QHXZRTBEDBRGAC-UHFFFAOYSA-N 0 0 382.375 3.128 50 10 GGCARN CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(CC)c2C)C1=O ZINC000004740073 570953724 /nfs/dbraw/zinc/95/37/24/570953724.db2.gz TZWZYDYNKHYWJH-XDHOZWIPSA-N 0 0 394.475 3.219 50 10 GGCARN Nc1ccc(NC(Nc2ccc(N)cc2)=C(C=C(Cl)[N+](=O)[O-])[N+](=O)[O-])cc1 ZINC000032109900 570961352 /nfs/dbraw/zinc/96/13/52/570961352.db2.gz LNGWJHPZJRTJBY-DHDCSXOGSA-N 0 0 390.787 3.178 50 10 GGCARN COC(=O)c1sccc1NC(=S)N1CCN(c2ccc(OC)cc2)CC1 ZINC000004767765 570972634 /nfs/dbraw/zinc/97/26/34/570972634.db2.gz NIJGQULJOBLALW-UHFFFAOYSA-N 0 0 391.518 3.062 50 10 GGCARN CC(C)(C)c1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000001165037 1398301586 /nfs/dbraw/zinc/30/15/86/1398301586.db2.gz JREFAPUVFOQFMI-MFYHJKBNSA-N 0 0 395.571 3.372 50 10 GGCARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2ccccc2)n1-c1ccccc1 ZINC000001170518 1398301866 /nfs/dbraw/zinc/30/18/66/1398301866.db2.gz GIRDXHMTUFDOSL-UHFFFAOYSA-N 0 0 387.464 3.367 50 10 GGCARN COc1ccc(/C=C2/SC(=S)N(CC(=O)NCc3ccccc3)C2=O)cc1 ZINC000004070688 1398378420 /nfs/dbraw/zinc/37/84/20/1398378420.db2.gz GUZSUMLLPRNBBS-GZTJUZNOSA-N 0 0 398.509 3.213 50 10 GGCARN CCNc1nc2nnc(S[C@@H](C)C(=O)c3ccc(C)cc3)n2c(NCC)n1 ZINC000004279690 1398389087 /nfs/dbraw/zinc/38/90/87/1398389087.db2.gz DSCLKBVAIGHLDX-LBPRGKRZSA-N 0 0 385.497 3.055 50 10 GGCARN O=C1c2ccccc2C(=O)c2cc(OC[C@@H](O)Cn3cnc4ccccc43)ccc21 ZINC000004311059 1398391977 /nfs/dbraw/zinc/39/19/77/1398391977.db2.gz FYSHUOMEMCKYCI-HNNXBMFYSA-N 0 0 398.418 3.252 50 10 GGCARN O=C(COc1ccccc1C=C1SC(=S)NC1=O)Nc1ccc(F)cc1 ZINC000004316852 1398392527 /nfs/dbraw/zinc/39/25/27/1398392527.db2.gz RFHXNJDXVWWFOJ-DHDCSXOGSA-N 0 0 388.445 3.332 50 10 GGCARN CN1CCCc2cc([C@@H](CNC(=O)C3CCCCC3)N3CCOCC3)ccc21 ZINC000021886918 1399419758 /nfs/dbraw/zinc/41/97/58/1399419758.db2.gz WIIZQHBASYIUDZ-JOCHJYFZSA-N 0 0 385.552 3.139 50 10 GGCARN COc1ccc(N2CCN([C@@H](CNC(=O)c3ccco3)c3ccco3)CC2)cc1 ZINC000056946249 1407479569 /nfs/dbraw/zinc/47/95/69/1407479569.db2.gz OOWWCTMKGJYKRB-IBGZPJMESA-N 0 0 395.459 3.175 50 10 GGCARN CCN(CC)c1ccc(/C=C2\SC(=S)N(CN3CCOCC3)C2=O)cc1 ZINC000033326501 203788107 /nfs/dbraw/zinc/78/81/07/203788107.db2.gz OYIPSGXVJUCQGP-LGMDPLHJSA-N 0 0 391.562 3.024 50 10 GGCARN C[C@@H]1CCCN(S(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)[C@H]1C ZINC000245298113 203813745 /nfs/dbraw/zinc/81/37/45/203813745.db2.gz WYBUOSWWGOFHSB-KGLIPLIRSA-N 0 0 383.469 3.271 50 10 GGCARN O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001187382 203893940 /nfs/dbraw/zinc/89/39/40/203893940.db2.gz VBQIZHVPSIQYDF-GDNBJRDFSA-N 0 0 399.453 3.070 50 10 GGCARN CC1(C)C[C@]2(C[C@H](c3cccs3)c3ccc(O)c(O)c3O2)NC(=S)N1 ZINC000000875596 203861573 /nfs/dbraw/zinc/86/15/73/203861573.db2.gz KASDRFHIUMIOQD-BBATYDOGSA-N 0 0 376.503 3.416 50 10 GGCARN CCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(OC)cc3)CC2)nc1=S ZINC000000987107 203870956 /nfs/dbraw/zinc/87/09/56/203870956.db2.gz IYFHFGJAKKCNCZ-UHFFFAOYSA-N 0 0 386.521 3.479 50 10 GGCARN O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1nccs1 ZINC000001236263 203899100 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CCN(CC)c1ccc(CNc2nc(-c3cccnc3)nn2C(=O)COC)cc1 ZINC000004732555 204069968 /nfs/dbraw/zinc/06/99/68/204069968.db2.gz PKNSJMFUOMWVKN-UHFFFAOYSA-N 0 0 394.479 3.085 50 10 GGCARN COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1cccs1 ZINC000004736922 204070268 /nfs/dbraw/zinc/07/02/68/204070268.db2.gz SZZPSCAOCLVBBA-RGEXLXHISA-N 0 0 383.473 3.120 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000004741151 204072396 /nfs/dbraw/zinc/07/23/96/204072396.db2.gz NTOFIJVRPFBZAW-UHFFFAOYSA-N 0 0 375.812 3.219 50 10 GGCARN O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C\c1ccccc1 ZINC000004754812 204073511 /nfs/dbraw/zinc/07/35/11/204073511.db2.gz GBNGVPPBOWWNNN-JXAWBTAJSA-N 0 0 394.456 3.387 50 10 GGCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OC)c(OC)c3OC)C2=N)S1 ZINC000004855861 204082990 /nfs/dbraw/zinc/08/29/90/204082990.db2.gz KBKBDBKBCMVDHW-AXKTVDRXSA-N 0 0 388.449 3.132 50 10 GGCARN O=C1/C(=C/c2cccc3ccccc23)SC(=S)N1[C@H]1CCS(=O)(=O)C1 ZINC000004892209 204087094 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CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2CCCO)c2ccccc21 ZINC000005186921 204118450 /nfs/dbraw/zinc/11/84/50/204118450.db2.gz VODLAWNJGVPVJB-SDXDJHTJSA-N 0 0 389.455 3.076 50 10 GGCARN CCCCN1C(=O)/C(=C/c2ccc(N3CCCCCC3)cc2)C(=O)NC1=S ZINC000005249597 204121714 /nfs/dbraw/zinc/12/17/14/204121714.db2.gz DTWMLIGEITVGRU-OBGWFSINSA-N 0 0 385.533 3.494 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(C)cc(C)c4o3)CC2)cc1 ZINC000005348846 204127343 /nfs/dbraw/zinc/12/73/43/204127343.db2.gz HFQSPUNVLCHARU-UHFFFAOYSA-N 0 0 392.455 3.381 50 10 GGCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NCc1c(F)cccc1Cl ZINC000005350263 204127895 /nfs/dbraw/zinc/12/78/95/204127895.db2.gz DVIBKPIYDKWXIH-UHFFFAOYSA-N 0 0 391.782 3.164 50 10 GGCARN Nc1c(NCCO)cc(Nc2cccc(F)c2)c2c1C(=O)c1ccccc1C2=O ZINC000005483572 204135184 /nfs/dbraw/zinc/13/51/84/204135184.db2.gz XSNKXAYUQMGKAX-UHFFFAOYSA-N 0 0 391.402 3.331 50 10 GGCARN Cc1ccccc1N1CCN(C2=NC(=O)/C(=C\c3ccccc3O)S2)CC1 ZINC000005705516 204147091 /nfs/dbraw/zinc/14/70/91/204147091.db2.gz 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377.444 3.274 50 10 GGCARN COc1ccc(N2CCN(C(=O)CSc3nc4ccccc4[nH]3)CC2)cc1 ZINC000013284279 204485229 /nfs/dbraw/zinc/48/52/29/204485229.db2.gz XFROEJDVLPWFJT-UHFFFAOYSA-N 0 0 382.489 3.012 50 10 GGCARN CC1(C)OC(=O)C(=CN=c2[nH]c3ccc(Br)cc3s2)C(=O)O1 ZINC000013999629 204519131 /nfs/dbraw/zinc/51/91/31/204519131.db2.gz HHYHGDUHCWARMZ-UHFFFAOYSA-N 0 0 383.223 3.191 50 10 GGCARN COC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C)(C)SC3 ZINC000013774445 204513094 /nfs/dbraw/zinc/51/30/94/204513094.db2.gz PVFHOMZENHPBKI-UHFFFAOYSA-N 0 0 393.534 3.070 50 10 GGCARN Cc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)c1 ZINC000016838374 204602052 /nfs/dbraw/zinc/60/20/52/204602052.db2.gz FSMSQHKWJMTITL-QHCPKHFHSA-N 0 0 393.531 3.181 50 10 GGCARN CCN1CCN(C2=NC(=O)/C(=C/c3ccc(Br)cc3)S2)CC1 ZINC000019842461 204688161 /nfs/dbraw/zinc/68/81/61/204688161.db2.gz SHITXLDGTMSDJR-KAMYIIQDSA-N 0 0 380.311 3.057 50 10 GGCARN CCN(CC)c1ccc(/C=c2\sc3nnc(-c4ccccc4)n3c2=O)cc1 ZINC000022135316 204774600 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GGCARN CCOC(=O)CN1C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)SC1=S ZINC000001277137 205709168 /nfs/dbraw/zinc/70/91/68/205709168.db2.gz BTJKPIODEOWFRI-WDZFZDKYSA-N 0 0 386.838 3.013 50 10 GGCARN COCc1nnc(NC(=O)c2ccc(C(=O)C(=O)c3ccccc3)cc2)s1 ZINC000001781786 205714417 /nfs/dbraw/zinc/71/44/17/205714417.db2.gz IQHPRTCPEWVICF-UHFFFAOYSA-N 0 0 381.413 3.002 50 10 GGCARN Cc1cc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)no1 ZINC000006404364 205774942 /nfs/dbraw/zinc/77/49/42/205774942.db2.gz WMUORKDYODWSLK-UKTHLTGXSA-N 0 0 391.449 3.352 50 10 GGCARN N=C1/C(=C/c2ccc3c(c2)OCO3)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000001179206 206211953 /nfs/dbraw/zinc/21/19/53/206211953.db2.gz QJEWUPXPDDBEAK-FIZBDXDJSA-N 0 0 390.424 3.277 50 10 GGCARN COc1ccc(-c2csc(=NNS(=O)(=O)c3ccc(C)cc3)[nH]2)cc1 ZINC000001415071 206212714 /nfs/dbraw/zinc/21/27/14/206212714.db2.gz LTNDQIANBDPSGX-UHFFFAOYSA-N 0 0 375.475 3.433 50 10 GGCARN O=C(CN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccc(O)cc1 ZINC000001862179 220500711 /nfs/dbraw/zinc/50/07/11/220500711.db2.gz QAEICCPXVJWFTJ-JYRVWZFOSA-N 0 0 376.484 3.294 50 10 GGCARN Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)cc1 ZINC000013008364 136200737 /nfs/dbraw/zinc/20/07/37/136200737.db2.gz LTPYYRFPHOOMCI-HSZRJFAPSA-N 0 0 393.531 3.181 50 10 GGCARN Cc1c(NC=C2C(=O)N(c3ccccc3)N=C2C)c(=O)n(-c2ccccc2)n1C ZINC000100271299 525822297 /nfs/dbraw/zinc/82/22/97/525822297.db2.gz WIRAHGCXQNQXTF-RGEXLXHISA-N 0 0 387.443 3.203 50 10 GGCARN CN1CCCc2cc([C@H](CNC(=O)c3cccc(F)c3)N3CCOCC3)ccc21 ZINC000013008321 536397335 /nfs/dbraw/zinc/39/73/35/536397335.db2.gz RDPMCBIZPBAJCN-QFIPXVFZSA-N 0 0 397.494 3.011 50 10 GGCARN NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(Cl)cc3Cl)S2)CC1 ZINC000001165242 564184231 /nfs/dbraw/zinc/18/42/31/564184231.db2.gz OFLRTEVPMRNJKS-NTUHNPAUSA-N 0 0 384.288 3.161 50 10 GGCARN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc(O)cc1 ZINC000001862177 564186463 /nfs/dbraw/zinc/18/64/63/564186463.db2.gz QAEICCPXVJWFTJ-MDWZMJQESA-N 0 0 376.484 3.294 50 10 GGCARN Cc1csc(NC(=O)CN2C(=O)/C(=C/c3ccccc3F)SC2=S)n1 ZINC000002955926 564192767 /nfs/dbraw/zinc/19/27/67/564192767.db2.gz UCXADVJUHVAELL-SDQBBNPISA-N 0 0 393.490 3.431 50 10 GGCARN Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccc(Cl)cc2)C1=O ZINC000005180363 564213542 /nfs/dbraw/zinc/21/35/42/564213542.db2.gz YJQNFJLZUUQYEY-LCYFTJDESA-N 0 0 377.878 3.225 50 10 GGCARN CC(C)c1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000013370650 564276502 /nfs/dbraw/zinc/27/65/02/564276502.db2.gz FBKGSZSQFSDJQS-WJQTUHTMSA-N 0 0 381.544 3.198 50 10 GGCARN CC(C)(C)c1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 ZINC000013618947 564276894 /nfs/dbraw/zinc/27/68/94/564276894.db2.gz JREFAPUVFOQFMI-QTNMRXCUSA-N 0 0 395.571 3.372 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccccn2)SC1=S)c1ccccc1Cl ZINC000013534690 564277488 /nfs/dbraw/zinc/27/74/88/564277488.db2.gz IKFMTUIKZJWZRD-LCYFTJDESA-N 0 0 375.862 3.281 50 10 GGCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(Br)cc1 ZINC000013668717 564277510 /nfs/dbraw/zinc/27/75/10/564277510.db2.gz CMQAZHGPIPKPIW-UHFFFAOYSA-N 0 0 375.266 3.216 50 10 GGCARN CCCOc1ccc(Br)cc1/C=C1\SC(NC(C)=O)=NC1=O ZINC000013893397 564278452 /nfs/dbraw/zinc/27/84/52/564278452.db2.gz JNFBBXFGJQQYOS-JYRVWZFOSA-N 0 0 383.267 3.344 50 10 GGCARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cccc(Br)c1 ZINC000014010616 564278456 /nfs/dbraw/zinc/27/84/56/564278456.db2.gz QGXDLBRDRUCOCB-PTNGSMBKSA-N 0 0 394.265 3.158 50 10 GGCARN O=C(CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)NCc1ccco1 ZINC000016790561 564296206 /nfs/dbraw/zinc/29/62/06/564296206.db2.gz RZQDOPLBOZXXGD-RIYZIHGNSA-N 0 0 392.889 3.451 50 10 GGCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000017197568 564297222 /nfs/dbraw/zinc/29/72/22/564297222.db2.gz SPWJRTFAAOIHSD-UHFFFAOYSA-N 0 0 377.765 3.263 50 10 GGCARN CCC12CN3CC(CC)(CN(C1)C3c1cc(Br)ccc1O)C2=O ZINC000019320090 564303069 /nfs/dbraw/zinc/30/30/69/564303069.db2.gz IDLUZLYUCWRPMS-UHFFFAOYSA-N 0 0 379.298 3.160 50 10 biogenic GGCARN C[N@@H+]1CCCN(Cc2cc(Br)cc(Br)c2[O-])CC1 ZINC000019633960 564303532 /nfs/dbraw/zinc/30/35/32/564303532.db2.gz FFNRHQQYFTXTMS-UHFFFAOYSA-N 0 0 378.108 3.055 50 10 GGCARN Cc1cc(C(=O)CN2CCN(C)CC2)c(C)n1-c1ccc(Br)cc1 ZINC000022033202 564313881 /nfs/dbraw/zinc/31/38/81/564313881.db2.gz VWTMJOABLFPUMH-UHFFFAOYSA-N 0 0 390.325 3.287 50 10 GGCARN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)NC(C)(C)C)C2=O)cc1 ZINC000027530545 564354765 /nfs/dbraw/zinc/35/47/65/564354765.db2.gz JYWSTUCJLPCBGX-GXDHUFHOSA-N 0 0 378.519 3.201 50 10 GGCARN Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1cccc(Cl)c1 ZINC000000681102 570217053 /nfs/dbraw/zinc/21/70/53/570217053.db2.gz ZMQZTUPZVXHAGW-UHFFFAOYSA-N 0 0 387.892 3.346 50 10 GGCARN COc1ccc(OC)c([C@H](O)c2coc3ccc(O)c(CN4CCOCC4)c32)c1 ZINC000019782315 570218811 /nfs/dbraw/zinc/21/88/11/570218811.db2.gz OYQPVPVZRXYJSS-QFIPXVFZSA-N 0 0 399.443 3.070 50 10 GGCARN Cc1nnc(SCC(=O)NCc2cc(C(=O)c3ccccc3)ccc2O)s1 ZINC000000784130 570223139 /nfs/dbraw/zinc/22/31/39/570223139.db2.gz KEJITDHXUWELFD-UHFFFAOYSA-N 0 0 399.497 3.192 50 10 GGCARN OCC[C@H]1CN(Cc2cc(Cl)ccc2O)CCN1Cc1ccc(F)c(F)c1 ZINC000019840070 570224758 /nfs/dbraw/zinc/22/47/58/570224758.db2.gz WVFITOUIYYBHEK-KRWDZBQOSA-N 0 0 396.865 3.393 50 10 GGCARN COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000000845618 570226383 /nfs/dbraw/zinc/22/63/83/570226383.db2.gz KVWCBSLSDZUOTC-LJQANCHMSA-N 0 0 396.516 3.193 50 10 GGCARN CCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCC(F)(F)F)cc1 ZINC000000847975 570226590 /nfs/dbraw/zinc/22/65/90/570226590.db2.gz MFQGOMCNAPVTIO-OAHLLOKOSA-N 0 0 385.386 3.266 50 10 GGCARN CC(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4)o3)S2)CC1 ZINC000000868840 570227779 /nfs/dbraw/zinc/22/77/79/570227779.db2.gz CVNGEAMQHYCRHZ-UYRXBGFRSA-N 0 0 395.484 3.389 50 10 GGCARN O=c1oc2c(ccc3c2CN(c2ccc4c(c2)OCCO4)CO3)c2c1CCC2 ZINC000000939285 570230428 /nfs/dbraw/zinc/23/04/28/570230428.db2.gz HTYGZJSZBNBUCG-UHFFFAOYSA-N 0 0 377.396 3.409 50 10 GGCARN COC(=O)c1c(NC(=O)C[C@@H]2Nc3ccccc3NC2=O)sc2c1CCCC2 ZINC000000950765 570231162 /nfs/dbraw/zinc/23/11/62/570231162.db2.gz KSOZEWMJYMLMFI-AWEZNQCLSA-N 0 0 399.472 3.175 50 10 GGCARN CC(=O)NC1=NC(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 ZINC000001121799 570243808 /nfs/dbraw/zinc/24/38/08/570243808.db2.gz PTOJFFRHURENIX-YVLHZVERSA-N 0 0 397.412 3.280 50 10 GGCARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 ZINC000001133774 570246681 /nfs/dbraw/zinc/24/66/81/570246681.db2.gz FAOPHDVDOVNKDM-YVLHZVERSA-N 0 0 397.412 3.280 50 10 GGCARN CCOC(=O)c1ccc(NC(=S)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000001155264 570249953 /nfs/dbraw/zinc/24/99/53/570249953.db2.gz WWLXSBWEQJKEQX-UHFFFAOYSA-N 0 0 399.516 3.391 50 10 GGCARN CCN1C(=O)/C(=C/c2cc3ccccc3nc2N2CCOCC2)SC1=S ZINC000020310844 570252192 /nfs/dbraw/zinc/25/21/92/570252192.db2.gz CXQQQIYMEQKXOG-VBKFSLOCSA-N 0 0 385.514 3.293 50 10 GGCARN CN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)CC1 ZINC000020439791 570255989 /nfs/dbraw/zinc/25/59/89/570255989.db2.gz SEUIEHXMIMPYRZ-ATVHPVEESA-N 0 0 398.444 3.073 50 10 GGCARN O=C(C1=CN(c2ccc(F)c(F)c2)c2ccccc2S1(=O)=O)N1CCCC1 ZINC000049003773 570261632 /nfs/dbraw/zinc/26/16/32/570261632.db2.gz ODIMIPBGMQHVOV-UHFFFAOYSA-N 0 0 390.411 3.354 50 10 GGCARN COc1cccc(-c2ccc(O)c(CN3CCN(C(=O)c4ccco4)CC3)c2)n1 ZINC000020535279 570265743 /nfs/dbraw/zinc/26/57/43/570265743.db2.gz UQUYNEAJULLUPS-UHFFFAOYSA-N 0 0 393.443 3.014 50 10 GGCARN O=c1oc2c(cc(Cl)c([O-])c2C[NH2+]CCCn2ccnc2)c2c1CCCC2 ZINC000020622832 570272816 /nfs/dbraw/zinc/27/28/16/570272816.db2.gz VLMNPERGZWXSMC-UHFFFAOYSA-N 0 0 387.867 3.407 50 10 GGCARN COc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4ccc(C)cc43)CC2)cc1 ZINC000020717621 570275749 /nfs/dbraw/zinc/27/57/49/570275749.db2.gz KILTZWTXWBTCEG-NRFANRHFSA-N 0 0 379.460 3.433 50 10 GGCARN COc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3c[nH]c4cc(F)ccc43)CC2)cc1 ZINC000020720312 570276076 /nfs/dbraw/zinc/27/60/76/570276076.db2.gz RRFVBHDKCDTKRV-HXUWFJFHSA-N 0 0 383.423 3.264 50 10 GGCARN COc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3c[nH]c4c3cccc4OC)CC2)cc1 ZINC000020737601 570278103 /nfs/dbraw/zinc/27/81/03/570278103.db2.gz ZTLOGZWCCOXDLJ-NRFANRHFSA-N 0 0 395.459 3.133 50 10 GGCARN CN(C)c1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccccc43)SC2=S)cc1 ZINC000002280385 570281017 /nfs/dbraw/zinc/28/10/17/570281017.db2.gz MBXCUBQKCSFVAP-NXVVXOECSA-N 0 0 381.482 3.481 50 10 GGCARN CCOCCCN1C(=O)/C(=C/c2cc3cc(C)ccc3[nH]c2=O)SC1=S ZINC000002668138 570294424 /nfs/dbraw/zinc/29/44/24/570294424.db2.gz HQDINNKRFIROGT-WJDWOHSUSA-N 0 0 388.514 3.464 50 10 GGCARN COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2c(C)cc(C)cc2C)C1=O ZINC000002837517 570306343 /nfs/dbraw/zinc/30/63/43/570306343.db2.gz ACUBJXAQOUBLKS-PTNGSMBKSA-N 0 0 379.416 3.199 50 10 GGCARN COCCN1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000002986163 570323369 /nfs/dbraw/zinc/32/33/69/570323369.db2.gz IZQRXYAYPOZQFT-PTNGSMBKSA-N 0 0 389.458 3.233 50 10 GGCARN COc1cc([C@H](Nc2ccccn2)c2cc3c(cc2O)OCO3)cc(OC)c1O ZINC000003053380 570327392 /nfs/dbraw/zinc/32/73/92/570327392.db2.gz OIDNTCANBLLREE-FQEVSTJZSA-N 0 0 396.399 3.440 50 10 GGCARN COc1ccc2c3c(n(C[C@H]4CCCO4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405988 570358010 /nfs/dbraw/zinc/35/80/10/570358010.db2.gz WDUAQZYOFOEDNQ-CYBMUJFWSA-N 0 0 391.423 3.409 50 10 biogenic GGCARN CCCCN1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000238950245 570427831 /nfs/dbraw/zinc/42/78/31/570427831.db2.gz XHTAAYHQCLFJHY-QHAWAJNXSA-N 0 0 393.487 3.399 50 10 GGCARN Cc1c(-c2ccc(/C=C3/SC(N4CCOCC4)=NC3=O)o2)cccc1[N+](=O)[O-] ZINC000033855430 570428765 /nfs/dbraw/zinc/42/87/65/570428765.db2.gz QYMUHAAPDPIBRM-GZTJUZNOSA-N 0 0 399.428 3.466 50 10 GGCARN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)NC3CCCC3)C2=O)cc1 ZINC000027530541 570435193 /nfs/dbraw/zinc/43/51/93/570435193.db2.gz HZHPOYHQSSEBHK-LFIBNONCSA-N 0 0 390.530 3.345 50 10 GGCARN CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccn3)C2=O)cc1 ZINC000027530551 570435244 /nfs/dbraw/zinc/43/52/44/570435244.db2.gz JMKCYIJDDDRTQX-RVDMUPIBSA-N 0 0 399.497 3.320 50 10 GGCARN COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OC)ccc34)CC2)cc1 ZINC000054105932 570440813 /nfs/dbraw/zinc/44/08/13/570440813.db2.gz HOPCHPBPFGYBNE-UHFFFAOYSA-N 0 0 380.444 3.132 50 10 biogenic GGCARN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNC[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000223247551 570452798 /nfs/dbraw/zinc/45/27/98/570452798.db2.gz OKKHTBKXSYRCCV-FJZBCQJGSA-N 0 0 394.431 3.141 50 10 GGCARN COc1ccc(-c2cc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)no2)cc1 ZINC000028286968 570454094 /nfs/dbraw/zinc/45/40/94/570454094.db2.gz RNYCMOOZNXPWRE-UHFFFAOYSA-N 0 0 393.443 3.321 50 10 GGCARN CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc(N(CC)CC)cc1 ZINC000006517569 570464416 /nfs/dbraw/zinc/46/44/16/570464416.db2.gz LRNNRBNWVDVMNU-SFHVURJKSA-N 0 0 387.505 3.356 50 10 GGCARN CCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022665410 570487579 /nfs/dbraw/zinc/48/75/79/570487579.db2.gz BZIGSEDGWRWARK-QFIPXVFZSA-N 0 0 380.536 3.142 50 10 GGCARN COc1ccc(N2CCOCC2)c(NC(=O)c2ccc(OC)c(Cl)c2)c1 ZINC000007496681 570506220 /nfs/dbraw/zinc/50/62/20/570506220.db2.gz GBNQEQXMABTKDJ-UHFFFAOYSA-N 0 0 376.840 3.446 50 10 GGCARN CC[C@H](C)N1C(=O)/C(=C\c2ccc(N3CCCCCC3)cc2)C(=O)NC1=S ZINC000005219514 570514046 /nfs/dbraw/zinc/51/40/46/570514046.db2.gz YJOJILZALHVPAN-LSVCFVEQSA-N 0 0 385.533 3.492 50 10 GGCARN CN1CCc2cc([C@@H](CNC(=O)CCC3CCCC3)N3CCOCC3)ccc21 ZINC000022733196 570541084 /nfs/dbraw/zinc/54/10/84/570541084.db2.gz SEMSPHFAWGOWFT-JOCHJYFZSA-N 0 0 385.552 3.139 50 10 GGCARN Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1C ZINC000022733430 570541497 /nfs/dbraw/zinc/54/14/97/570541497.db2.gz FUUVNISCQAQWLS-HSZRJFAPSA-N 0 0 393.531 3.099 50 10 GGCARN COc1ccc(N2CCN(C(=O)[C@H](C)Oc3ccc(F)cc3F)CC2)cc1 ZINC000012380457 570649523 /nfs/dbraw/zinc/64/95/23/570649523.db2.gz FOZQXDQMBOWOKS-AWEZNQCLSA-N 0 0 376.403 3.090 50 10 GGCARN COc1ccc(/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000012492419 570674813 /nfs/dbraw/zinc/67/48/13/570674813.db2.gz QEVQETMJMPMJEP-HKWRFOASSA-N 0 0 393.512 3.483 50 10 GGCARN CN1c2ccccc2C(C)(C)/C1=C\C=C\C=C\C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000685944359 570675334 /nfs/dbraw/zinc/67/53/34/570675334.db2.gz FJCLSBWTJFSPLI-BWNCJPDZSA-N 0 0 391.471 3.387 50 10 GGCARN COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4sccc4C)C3)CC2)cc1 ZINC000055211350 570687377 /nfs/dbraw/zinc/68/73/77/570687377.db2.gz AQLFMLWJEJQMDZ-IBGZPJMESA-N 0 0 399.560 3.492 50 10 GGCARN CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C(C)C)C1=O ZINC000012759898 570710631 /nfs/dbraw/zinc/71/06/31/570710631.db2.gz KTBINURNEIDZDN-RAXLEYEMSA-N 0 0 388.518 3.126 50 10 GGCARN CCOC(=O)C1C(c2ccccc2)=NC(=S)N[C@H]1c1ccc(N(C)C)cc1 ZINC000104712000 570731236 /nfs/dbraw/zinc/73/12/36/570731236.db2.gz SGMNZUSZCXNMTN-IBGZPJMESA-N 0 0 381.501 3.246 50 10 GGCARN CC1=NN(c2ccccc2)C(=O)C1=CNN1C(=S)N=NC1c1ccc(C)cc1 ZINC000013120264 570747423 /nfs/dbraw/zinc/74/74/23/570747423.db2.gz UYZMYGOGIUCFHY-ATVHPVEESA-N 0 0 390.472 3.392 50 10 GGCARN Cc1ccccc1C(=O)NN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001090166 570752100 /nfs/dbraw/zinc/75/21/00/570752100.db2.gz BPPTTWSXKBRQGZ-SXGWCWSVSA-N 0 0 398.465 3.270 50 10 GGCARN CN(C)c1ccc(NC=C2C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)cc1 ZINC000013298038 570752698 /nfs/dbraw/zinc/75/26/98/570752698.db2.gz PAYNRMATCDSZPY-NBVRZTHBSA-N 0 0 398.532 3.182 50 10 GGCARN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1 ZINC000013351461 570753405 /nfs/dbraw/zinc/75/34/05/570753405.db2.gz MJFJHCRUAJPBHW-INIZCTEOSA-N 0 0 387.432 3.277 50 10 GGCARN CN1C(=O)C(=Cc2cn(Cc3cccc(F)c3)c3ccccc23)C(=O)N(C)C1=O ZINC000001151778 570757619 /nfs/dbraw/zinc/75/76/19/570757619.db2.gz KNARRLIHFZZWQA-UHFFFAOYSA-N 0 0 391.402 3.263 50 10 GGCARN Cc1[nH]c2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)cc2[nH+]1 ZINC000013564315 570758860 /nfs/dbraw/zinc/75/88/60/570758860.db2.gz ASZKAHHFKXFVGD-ZROIWOOFSA-N 0 0 395.806 3.104 50 10 GGCARN COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000001163385 570759766 /nfs/dbraw/zinc/75/97/66/570759766.db2.gz UDDAZQSSXRDPDE-YVLHZVERSA-N 0 0 377.396 3.288 50 10 GGCARN Cc1occc1C(=O)NN1C(=O)/C(=C/c2cccc3nccnc23)SC1=S ZINC000013720187 570779857 /nfs/dbraw/zinc/77/98/57/570779857.db2.gz DBWITNHLTIOBRX-ZROIWOOFSA-N 0 0 396.453 3.077 50 10 GGCARN O=C(NN1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S)c1ccncc1 ZINC000013732357 570783130 /nfs/dbraw/zinc/78/31/30/570783130.db2.gz PZLWLFZCQRPENE-LFIBNONCSA-N 0 0 392.465 3.176 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2cccc3cccnc23)SC1=S)c1cccnc1 ZINC000013734660 570784142 /nfs/dbraw/zinc/78/41/42/570784142.db2.gz WEZUUICXEBFFLL-GDNBJRDFSA-N 0 0 392.465 3.176 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S)c1ccncc1 ZINC000013734773 570784176 /nfs/dbraw/zinc/78/41/76/570784176.db2.gz FFQZJGBBXNNIJL-WJDWOHSUSA-N 0 0 392.465 3.176 50 10 GGCARN O=C1/C(=C\c2ccc3ccccc3n2)SC(=S)N1CCCN1CCOCC1 ZINC000013735527 570784240 /nfs/dbraw/zinc/78/42/40/570784240.db2.gz GVBGJYZTEJMHIP-NBVRZTHBSA-N 0 0 399.541 3.158 50 10 GGCARN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(C(C)C)cc1 ZINC000018193932 570808609 /nfs/dbraw/zinc/80/86/09/570808609.db2.gz BCDZQBLZHLFKTD-UNOMPAQXSA-N 0 0 383.473 3.264 50 10 GGCARN CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(C)=C3C(=O)OC)c2C)cc1 ZINC000014010544 570814348 /nfs/dbraw/zinc/81/43/48/570814348.db2.gz WQICDIDXROJYDA-UNOMPAQXSA-N 0 0 380.444 3.453 50 10 GGCARN Cc1[n-]n(-c2ccc3nncn3n2)c(=O)c1C=Nc1cc(Cl)ccc1Cl ZINC000101637882 570827761 /nfs/dbraw/zinc/82/77/61/570827761.db2.gz ICCYZUCVSXDIPX-YRNVUSSQSA-N 0 0 388.218 3.150 50 10 GGCARN COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCCCC3)C2=O)cc1 ZINC000001227404 570883326 /nfs/dbraw/zinc/88/33/26/570883326.db2.gz DHBSFLPBRZHUAA-DTQAZKPQSA-N 0 0 390.530 3.299 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc1 ZINC000015680555 570901928 /nfs/dbraw/zinc/90/19/28/570901928.db2.gz WWPHPSXAFUJWJH-UHFFFAOYSA-N 0 0 380.423 3.187 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(-c4cccc(OC)c4)n[nH]3)CC2)cc1 ZINC000015680550 570902057 /nfs/dbraw/zinc/90/20/57/570902057.db2.gz CTHWXEMYQKHSIS-UHFFFAOYSA-N 0 0 392.459 3.056 50 10 GGCARN O=C(CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S)Nc1ccc(O)cc1 ZINC000016922192 570935223 /nfs/dbraw/zinc/93/52/23/570935223.db2.gz SCRIJUQETLNCNL-DHDCSXOGSA-N 0 0 388.445 3.371 50 10 GGCARN O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNN1CCCCC1 ZINC000017180050 570942705 /nfs/dbraw/zinc/94/27/05/570942705.db2.gz YTPNTNLVKKZNQN-RAXLEYEMSA-N 0 0 398.410 3.168 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccco2)SC1=S)c1ccc(OC(F)F)cc1 ZINC000001255244 570950087 /nfs/dbraw/zinc/95/00/87/570950087.db2.gz PVSUMWFMBNEGRW-WQLSENKSSA-N 0 0 396.396 3.427 50 10 GGCARN COc1cccc2cc(-c3cc(=O)oc4c3ccc([O-])c4C[NH+](C)C)c(=O)oc21 ZINC000002112880 570950695 /nfs/dbraw/zinc/95/06/95/570950695.db2.gz WGYPLALZMQBKGL-UHFFFAOYSA-N 0 0 393.395 3.342 50 10 biogenic GGCARN O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C\c1cccc(O)c1 ZINC000001275575 570951779 /nfs/dbraw/zinc/95/17/79/570951779.db2.gz JHIGJZSGAIDMIK-AQTBWJFISA-N 0 0 383.448 3.324 50 10 GGCARN CC(NCc1ccc2c(c1)OCO2)=C1C(C)=NN(c2nc3ccccc3[nH]2)C1=O ZINC000018254540 570952626 /nfs/dbraw/zinc/95/26/26/570952626.db2.gz ZSRKTOKAIMIIFR-XDHOZWIPSA-N 0 0 389.415 3.078 50 10 GGCARN O=C(CN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccccc1O ZINC000001286741 570954311 /nfs/dbraw/zinc/95/43/11/570954311.db2.gz ARRPPSUIGOEQLR-DHDCSXOGSA-N 0 0 388.445 3.371 50 10 GGCARN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)NC3CCCC3)C2=O)cc1 ZINC000004159119 570965693 /nfs/dbraw/zinc/96/56/93/570965693.db2.gz HZHPOYHQSSEBHK-WJDWOHSUSA-N 0 0 390.530 3.345 50 10 GGCARN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCCCC3)C2=O)cc1 ZINC000004159122 570965707 /nfs/dbraw/zinc/96/57/07/570965707.db2.gz DFVMNKLZXASBRL-VBKFSLOCSA-N 0 0 390.530 3.299 50 10 GGCARN O=C1c2ccccc2C(=O)N1N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000001387686 570975996 /nfs/dbraw/zinc/97/59/96/570975996.db2.gz VMHBZCZJZUURMY-ZROIWOOFSA-N 0 0 384.413 3.238 50 10 GGCARN Cc1c2ccc([O-])c(C[NH+]3CCN(C)CC3)c2oc(=O)c1Cc1ccccc1 ZINC000019369816 570980578 /nfs/dbraw/zinc/98/05/78/570980578.db2.gz MNACPHVXJWATKD-UHFFFAOYSA-N 0 0 378.472 3.145 50 10 biogenic GGCARN COc1ccc(N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 ZINC000002364924 1398308632 /nfs/dbraw/zinc/30/86/32/1398308632.db2.gz QMLVNFCJGWPOHF-UHFFFAOYSA-N 0 0 386.459 3.151 50 10 GGCARN COc1ccc(CCN2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)cc1 ZINC000002377736 1398308774 /nfs/dbraw/zinc/30/87/74/1398308774.db2.gz PYESAXGAGLPNCO-WUKNDPDISA-N 0 0 396.493 3.461 50 10 GGCARN COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)/C1=C\c1cccc(O)c1 ZINC000002443961 1398310929 /nfs/dbraw/zinc/31/09/29/1398310929.db2.gz DJHLCKKPYFXRTQ-PDGQHHTCSA-N 0 0 393.395 3.056 50 10 GGCARN Nc1cc(C(=O)C(=O)c2ccc(Br)c(N)c2)ccc1Br ZINC000002839620 1398320371 /nfs/dbraw/zinc/32/03/71/1398320371.db2.gz VTTQOLVCLKGOER-UHFFFAOYSA-N 0 0 398.054 3.442 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccccc1 ZINC000008361825 1398826482 /nfs/dbraw/zinc/82/64/82/1398826482.db2.gz QBMSEXQVXRTXHM-UVTDQMKNSA-N 0 0 380.454 3.109 50 10 GGCARN O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000012378268 1399040843 /nfs/dbraw/zinc/04/08/43/1399040843.db2.gz HNYGSXBLUXIIPE-NBVRZTHBSA-N 0 0 394.456 3.387 50 10 GGCARN COc1ccc(N2CCN([C@H](CNC(=O)c3ccco3)c3ccco3)CC2)cc1 ZINC000056946251 1407479788 /nfs/dbraw/zinc/47/97/88/1407479788.db2.gz OOWWCTMKGJYKRB-LJQANCHMSA-N 0 0 395.459 3.175 50 10 GGCARN CCCc1ccc(C(=O)NCCN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056997197 1407495180 /nfs/dbraw/zinc/49/51/80/1407495180.db2.gz CAEXFBAAWXGOSA-UHFFFAOYSA-N 0 0 381.520 3.200 50 10 GGCARN O=C(NCc1cccnc1)c1c2ccccn2c2c1C(=O)c1ccccc1C2=O ZINC000095478304 1410314880 /nfs/dbraw/zinc/31/48/80/1410314880.db2.gz LBUYCMZSZMQQJA-UHFFFAOYSA-N 0 0 381.391 3.040 50 10 GGCARN O=C1C[C@H](c2ccc(O)c(O)c2)c2c3nn(-c4ccc(F)cc4)nc3ccc2N1 ZINC000096118142 1410323844 /nfs/dbraw/zinc/32/38/44/1410323844.db2.gz XGYPEPLNSJPCNQ-CQSZACIVSA-N 0 0 390.374 3.445 50 10 GGCARN Cc1ccccc1OCC1=NN2C(=NC(=O)/C(=C\c3cccnc3)C2=N)S1 ZINC000005898474 209123552 /nfs/dbraw/zinc/12/35/52/209123552.db2.gz LBDUFTYJFGOBJM-FMVWKBIMSA-N 0 0 377.429 3.088 50 10 GGCARN CN(C)c1ccc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)cc1 ZINC000004872351 209121757 /nfs/dbraw/zinc/12/17/57/209121757.db2.gz JKQQJQFBIZXMFH-DDRPPYOZSA-N 0 0 381.486 3.482 50 10 GGCARN N=C1/C(=C/c2ccc3c(c2)OCO3)C(=O)N=C2SC(c3cccs3)=NN21 ZINC000002815746 209115382 /nfs/dbraw/zinc/11/53/82/209115382.db2.gz KAVPCRCKYIPQSC-VUPRQACXSA-N 0 0 382.426 3.144 50 10 GGCARN COc1ccc(N2CCN(Cc3cc(=O)oc4c(C)c(O)ccc34)CC2)cc1 ZINC000054105934 206279200 /nfs/dbraw/zinc/27/92/00/206279200.db2.gz HBXQWBVMQHYSBB-UHFFFAOYSA-N 0 0 380.444 3.138 50 10 biogenic GGCARN C[C@H]1CCCN(S(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)[C@H]1C ZINC000245297751 206281970 /nfs/dbraw/zinc/28/19/70/206281970.db2.gz WYBUOSWWGOFHSB-KBPBESRZSA-N 0 0 383.469 3.271 50 10 GGCARN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)ccc2O)[NH2+]1 ZINC000004026034 206293106 /nfs/dbraw/zinc/29/31/06/206293106.db2.gz VKCHTYMIWIYDGN-WMLDXEAASA-N 0 0 387.233 3.324 50 10 biogenic GGCARN O=C(CSc1ccccn1)NCc1cc(C(=O)c2ccccc2)ccc1O ZINC000000643297 206312240 /nfs/dbraw/zinc/31/22/40/206312240.db2.gz CIORKEOCAFIWLE-UHFFFAOYSA-N 0 0 378.453 3.427 50 10 GGCARN COc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc(Br)c1O ZINC000000709402 206318190 /nfs/dbraw/zinc/31/81/90/206318190.db2.gz YCULYGKLZGXTTF-UHFFFAOYSA-N 0 0 397.221 3.307 50 10 GGCARN COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000000845616 206326113 /nfs/dbraw/zinc/32/61/13/206326113.db2.gz SZJKGTDJFGVFAY-LJQANCHMSA-N 0 0 380.448 3.028 50 10 GGCARN CC1(C)C[C@@]2(C[C@@H](c3cccs3)c3ccc(O)c(O)c3O2)NC(=S)N1 ZINC000000875595 206331084 /nfs/dbraw/zinc/33/10/84/206331084.db2.gz KASDRFHIUMIOQD-ZMZPIMSZSA-N 0 0 376.503 3.416 50 10 GGCARN COc1ccc([C@@H]2CC(=O)NC(Nc3nc(C)c4ccc(C)cc4n3)=N2)cc1 ZINC000000912668 206333564 /nfs/dbraw/zinc/33/35/64/206333564.db2.gz JNDONAFBUDHKMV-KRWDZBQOSA-N 0 0 375.432 3.284 50 10 GGCARN COc1ccc([C@H]2CC(=O)NC(Nc3nc(C)c4ccc(C)cc4n3)=N2)cc1 ZINC000000912667 206333678 /nfs/dbraw/zinc/33/36/78/206333678.db2.gz JNDONAFBUDHKMV-QGZVFWFLSA-N 0 0 375.432 3.284 50 10 GGCARN COc1ccc(-n2nnnc2CNC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000009570386 206335299 /nfs/dbraw/zinc/33/52/99/206335299.db2.gz XDJUOBHSBLEDLO-UHFFFAOYSA-N 0 0 385.427 3.268 50 10 GGCARN COc1ccccc1/C=C1/SC(=S)N(CCC(=O)N2CCCCC2)C1=O ZINC000001002903 206341093 /nfs/dbraw/zinc/34/10/93/206341093.db2.gz KZBUTVOPSCUHOQ-DTQAZKPQSA-N 0 0 390.530 3.299 50 10 GGCARN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000001092453 206350757 /nfs/dbraw/zinc/35/07/57/206350757.db2.gz AXIRJHLOCNKGFU-LDADJPATSA-N 0 0 383.473 3.255 50 10 GGCARN O=C1Nc2ccccc2/C1=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000001477134 206384513 /nfs/dbraw/zinc/38/45/13/206384513.db2.gz KHDDFEXVVJSWHC-NXVVXOECSA-N 0 0 396.449 3.139 50 10 GGCARN COc1ccc(N2CCN(C(=S)Nc3cc(OC)cc(OC)c3)CC2)cc1 ZINC000001155061 206361174 /nfs/dbraw/zinc/36/11/74/206361174.db2.gz JUEAQXKHVMGNCU-UHFFFAOYSA-N 0 0 387.505 3.231 50 10 GGCARN CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=S ZINC000001164021 206361839 /nfs/dbraw/zinc/36/18/39/206361839.db2.gz XNSVOPIGRHEDAH-POHAHGRESA-N 0 0 391.255 3.218 50 10 GGCARN CN1C(=O)C(=Cc2ccccc2OCc2ccccc2F)C(=O)N(C)C1=S ZINC000001184293 206365127 /nfs/dbraw/zinc/36/51/27/206365127.db2.gz JVNKFMGLPLFBQD-UHFFFAOYSA-N 0 0 384.432 3.003 50 10 GGCARN COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000001196458 206366813 /nfs/dbraw/zinc/36/68/13/206366813.db2.gz CXDRHNGBBNTLFP-PDGQHHTCSA-N 0 0 378.384 3.468 50 10 GGCARN O=C1NC(=S)NC(=O)C1=Cc1ccccc1OCc1cccc2ccccc21 ZINC000001215526 206367733 /nfs/dbraw/zinc/36/77/33/206367733.db2.gz GSOUEAUHKCWOSI-UHFFFAOYSA-N 0 0 388.448 3.333 50 10 GGCARN COc1cc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)cc(OC)c1OC ZINC000002309595 206408795 /nfs/dbraw/zinc/40/87/95/206408795.db2.gz JWEYBAWJTBBPCX-WJDWOHSUSA-N 0 0 376.478 3.415 50 10 GGCARN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(=O)N(c3ccccc3)C2=O)cc1 ZINC000002326086 206409523 /nfs/dbraw/zinc/40/95/23/206409523.db2.gz YQWYXJYITQVIMI-INIZCTEOSA-N 0 0 398.440 3.461 50 10 GGCARN O=S(=O)(c1ccccc1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O ZINC000004248186 206510344 /nfs/dbraw/zinc/51/03/44/206510344.db2.gz LBZHKMBOEKMDAK-IBGZPJMESA-N 0 0 379.441 3.327 50 10 GGCARN COC(=O)C1=C(C(=O)OC)SC(=CC(=S)c2ccc(OC)cc2)S1 ZINC000004473245 206522662 /nfs/dbraw/zinc/52/26/62/206522662.db2.gz KFKOZMKIEZDHKX-UHFFFAOYSA-N 0 0 382.484 3.292 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000004688294 206542344 /nfs/dbraw/zinc/54/23/44/206542344.db2.gz VTMYMTIWAZWAIM-UHFFFAOYSA-N 0 0 375.812 3.219 50 10 GGCARN Cn1cc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)c2ccccc21 ZINC000005478448 206615229 /nfs/dbraw/zinc/61/52/29/206615229.db2.gz KQYHNGUFOROKOJ-YBEGLDIGSA-N 0 0 394.481 3.120 50 10 GGCARN CCC1=NN2C(=NC(=O)/C(=C/c3cc(Br)ccc3OC)C2=N)S1 ZINC000005950927 206635606 /nfs/dbraw/zinc/63/56/06/206635606.db2.gz XHMVZUHCNHDOOD-DNKAYRMDSA-N 0 0 393.266 3.487 50 10 GGCARN CCCN1c2ccccc2/C(=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1=O ZINC000006043278 206637391 /nfs/dbraw/zinc/63/73/91/206637391.db2.gz ZSMYYTYYAOQJGL-KXEGMRRWSA-N 0 0 388.514 3.194 50 10 GGCARN O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1cccnc1 ZINC000008642953 206758147 /nfs/dbraw/zinc/75/81/47/206758147.db2.gz YDOROBHXWNAUHM-GDNBJRDFSA-N 0 0 387.461 3.451 50 10 GGCARN COc1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1Cl ZINC000010113623 206807770 /nfs/dbraw/zinc/80/77/70/206807770.db2.gz OAZFRSPPJCVUSO-UHFFFAOYSA-N 0 0 380.897 3.427 50 10 GGCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000011915368 206844172 /nfs/dbraw/zinc/84/41/72/206844172.db2.gz PFZTYGVBZXJIEZ-GOSISDBHSA-N 0 0 383.448 3.482 50 10 GGCARN CCc1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc1 ZINC000012624373 206922714 /nfs/dbraw/zinc/92/27/14/206922714.db2.gz HDEJSPAWXWZKFN-UHFFFAOYSA-N 0 0 397.434 3.073 50 10 GGCARN COc1ccc(N2CCN(CC(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000037134010 206970458 /nfs/dbraw/zinc/97/04/58/206970458.db2.gz CIGNWHSGOIMFPI-UHFFFAOYSA-N 0 0 389.293 3.463 50 10 GGCARN COc1ccccc1/C=C1\SC(N2CCN(c3ccccc3)CC2)=NC1=O ZINC000013778518 206999698 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CCCCN1c2ccccc2/C(=C2/SC(=S)N(CCCOC)C2=O)C1=O ZINC000002682705 570295204 /nfs/dbraw/zinc/29/52/04/570295204.db2.gz YVLUYSWRQCCWDF-NXVVXOECSA-N 0 0 390.530 3.441 50 10 GGCARN CCCCc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)cc1 ZINC000002814304 570304412 /nfs/dbraw/zinc/30/44/12/570304412.db2.gz BJDCCYORFAUXRP-UHFFFAOYSA-N 0 0 381.501 3.351 50 10 GGCARN COc1ccc(Cn2[nH]c3c(ccc4c3C(=O)c3ccccc3C4=O)c2=O)cc1 ZINC000004860570 570350220 /nfs/dbraw/zinc/35/02/20/570350220.db2.gz TVKCABSKWGOKBC-UHFFFAOYSA-N 0 0 384.391 3.162 50 10 GGCARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000004043402 570355520 /nfs/dbraw/zinc/35/55/20/570355520.db2.gz WUKGOJRWHXSSOQ-FQEVSTJZSA-N 0 0 395.459 3.003 50 10 GGCARN COc1ccc(COC(=O)C2C(C)=NC(=O)N[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000004044795 570355636 /nfs/dbraw/zinc/35/56/36/570355636.db2.gz JGBZPGISLKQGLU-FQEVSTJZSA-N 0 0 395.459 3.133 50 10 GGCARN COCCCn1c2c(c3ccc(OC)c(OC)c3c1=O)C(=O)c1ccccc1-2 ZINC000604405994 570358165 /nfs/dbraw/zinc/35/81/65/570358165.db2.gz WMUYVFYONNYXKN-UHFFFAOYSA-N 0 0 379.412 3.267 50 10 biogenic GGCARN O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O ZINC000575624026 570371507 /nfs/dbraw/zinc/37/15/07/570371507.db2.gz YTUFHOKUFOQRDF-MRXNPFEDSA-N 0 0 383.404 3.324 50 10 in-vitro GGCARN CCc1ccc(-n2cc(C(=O)NCc3ccc(N4CCCC4)cc3)nn2)cc1 ZINC000090610322 570386319 /nfs/dbraw/zinc/38/63/19/570386319.db2.gz LHDRFPKCRCRFJM-UHFFFAOYSA-N 0 0 375.476 3.360 50 10 GGCARN O=C(NCc1ccc2c(c1)OCO2)c1nc(-c2ccc(-n3cccc3)cc2)no1 ZINC000004623070 570388404 /nfs/dbraw/zinc/38/84/04/570388404.db2.gz IBBQTMVYFQGFIJ-UHFFFAOYSA-N 0 0 388.383 3.186 50 10 GGCARN COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1OC ZINC000004736903 570399972 /nfs/dbraw/zinc/39/99/72/570399972.db2.gz KUFWNTZUJSVJGT-QNGOZBTKSA-N 0 0 393.443 3.025 50 10 GGCARN O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cccnc1 ZINC000004798383 570406066 /nfs/dbraw/zinc/40/60/66/570406066.db2.gz REPNFMFZIMCGLI-GDNBJRDFSA-N 0 0 387.461 3.451 50 10 GGCARN N=C1/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N=C2SC(c3cccs3)=NN21 ZINC000005100831 570417367 /nfs/dbraw/zinc/41/73/67/570417367.db2.gz KWRXFAUAJGIKCJ-ZWGDPFMXSA-N 0 0 383.414 3.324 50 10 GGCARN O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc2c(c1)OCCO2 ZINC000005006432 570423211 /nfs/dbraw/zinc/42/32/11/570423211.db2.gz YHKRNHMTMSEAHK-UHFFFAOYSA-N 0 0 385.375 3.486 50 10 GGCARN CS(C)(=O)=Nc1cccc2c1C(=O)c1cccc(N=S(C)(C)=O)c1C2=O ZINC000005527621 570444382 /nfs/dbraw/zinc/44/43/82/570444382.db2.gz ZSYGXXIALMRRHX-UHFFFAOYSA-N 0 0 390.486 3.180 50 10 GGCARN CCN1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000135659906 570471255 /nfs/dbraw/zinc/47/12/55/570471255.db2.gz FJDLKGQIFWRIDC-GBESFXJTSA-N 0 0 399.878 3.272 50 10 GGCARN Cc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc1 ZINC000005164525 570472800 /nfs/dbraw/zinc/47/28/00/570472800.db2.gz VIYDGIPUVMAAGU-XGXACIPPSA-N 0 0 395.488 3.017 50 10 GGCARN CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)NC1=S ZINC000006578467 570483911 /nfs/dbraw/zinc/48/39/11/570483911.db2.gz YUEZOPQHUTWSTH-GXDHUFHOSA-N 0 0 386.860 3.176 50 10 GGCARN COc1ccc(N2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)cc1 ZINC000002628308 570501252 /nfs/dbraw/zinc/50/12/52/570501252.db2.gz NCPFJVWPSSBUBC-UHFFFAOYSA-N 0 0 396.487 3.136 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3[nH]c4ccc(OC)cc4c3C)CC2)cc1 ZINC000005203081 570506164 /nfs/dbraw/zinc/50/61/64/570506164.db2.gz YVDLBLVOLJEZSU-UHFFFAOYSA-N 0 0 379.460 3.456 50 10 GGCARN COc1ccc(-c2cc(=O)oc3c2ccc([O-])c3C[NH2+]C[C@H]2CCCO2)cc1 ZINC000006670100 570528002 /nfs/dbraw/zinc/52/80/02/570528002.db2.gz WUDMTHJFIHEANE-MRXNPFEDSA-N 0 0 381.428 3.443 50 10 GGCARN CC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000005260833 570531270 /nfs/dbraw/zinc/53/12/70/570531270.db2.gz JFQYERFXNQUKLT-YBEGLDIGSA-N 0 0 383.791 3.121 50 10 GGCARN CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)c1 ZINC000008742624 570539020 /nfs/dbraw/zinc/53/90/20/570539020.db2.gz APMGEHIQPGESSB-UHFFFAOYSA-N 0 0 397.456 3.025 50 10 GGCARN Cc1cc(C)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000022733358 570541565 /nfs/dbraw/zinc/54/15/65/570541565.db2.gz XPKXTLARZVXKOQ-QHCPKHFHSA-N 0 0 393.531 3.099 50 10 GGCARN CN1CCc2cc([C@H](CNC(=O)c3ccccc3Cl)N3CCOCC3)ccc21 ZINC000022733422 570541607 /nfs/dbraw/zinc/54/16/07/570541607.db2.gz BOWYKECULZKCMQ-NRFANRHFSA-N 0 0 399.922 3.136 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(=O)c4c(C)cc(C)cc4o3)CC2)cc1 ZINC000005351421 570559536 /nfs/dbraw/zinc/55/95/36/570559536.db2.gz YWMNMGNRQXAFOL-UHFFFAOYSA-N 0 0 392.455 3.381 50 10 GGCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)COc2ccc(F)cc2)cc1 ZINC000006747930 570566869 /nfs/dbraw/zinc/56/68/69/570566869.db2.gz RXSXBWVDIFPOOG-NRFANRHFSA-N 0 0 386.467 3.478 50 10 GGCARN COc1ccccc1/C=C1/SC(=S)N(CCC(=O)Nc2cccnc2)C1=O ZINC000037868741 570577449 /nfs/dbraw/zinc/57/74/49/570577449.db2.gz TXSKTJXLPVVKOR-LFIBNONCSA-N 0 0 399.497 3.320 50 10 GGCARN Cc1cccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(O)cc4)S3)CC2)c1 ZINC000005577978 570659888 /nfs/dbraw/zinc/65/98/88/570659888.db2.gz USBGYYPCIQKWBS-XMHGGMMESA-N 0 0 379.485 3.493 50 10 GGCARN COc1ccc(N2CCN(CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1 ZINC000055058998 570680734 /nfs/dbraw/zinc/68/07/34/570680734.db2.gz JJAWVFPGKAIRMI-UHFFFAOYSA-N 0 0 377.847 3.248 50 10 GGCARN CN(Cc1nnc(SCCOc2ccccc2)n1C)Cc1ccccc1O ZINC000055119398 570683596 /nfs/dbraw/zinc/68/35/96/570683596.db2.gz LZEFHCKJZRESEG-UHFFFAOYSA-N 0 0 384.505 3.324 50 10 GGCARN CCOC(=O)C1C(c2ccccc2)=NC(=S)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000104711994 570731156 /nfs/dbraw/zinc/73/11/56/570731156.db2.gz SGMNZUSZCXNMTN-LJQANCHMSA-N 0 0 381.501 3.246 50 10 GGCARN CN(C)c1ccc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1 ZINC000013514422 570756579 /nfs/dbraw/zinc/75/65/79/570756579.db2.gz IYFCEESYRFHXIP-YBEGLDIGSA-N 0 0 382.876 3.085 50 10 GGCARN Cc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000013573509 570759622 /nfs/dbraw/zinc/75/96/22/570759622.db2.gz WUKZKJNUFQEARN-DHDCSXOGSA-N 0 0 399.453 3.449 50 10 GGCARN COc1ccc(F)cc1S(=O)(=O)N[C@H](C)c1ccc(N2CCCC2)cc1 ZINC000065364649 570761200 /nfs/dbraw/zinc/76/12/00/570761200.db2.gz XHATZEIAPRVIQR-CQSZACIVSA-N 0 0 378.469 3.474 50 10 GGCARN COc1ccc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1 ZINC000013615130 570762945 /nfs/dbraw/zinc/76/29/45/570762945.db2.gz HKDOPBVQHJYUFD-WJDWOHSUSA-N 0 0 384.482 3.170 50 10 GGCARN Cn1c2ccccc2nc1-c1cc2n(n1)CCN(Cc1cc(F)ccc1O)C2 ZINC000065432313 570768649 /nfs/dbraw/zinc/76/86/49/570768649.db2.gz KCMOYDBZDZJPHY-UHFFFAOYSA-N 0 0 377.423 3.297 50 10 GGCARN O=C(NN1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S)c1cccnc1 ZINC000013684478 570773773 /nfs/dbraw/zinc/77/37/73/570773773.db2.gz BGKHVJSQAJINKN-MHWRWJLKSA-N 0 0 392.465 3.176 50 10 GGCARN O=C1N=C(N2CCN(c3ccc(F)cc3)CC2)S/C1=C\c1cccc(O)c1 ZINC000013749544 570784677 /nfs/dbraw/zinc/78/46/77/570784677.db2.gz VCVJEVSDJHEFDF-AQTBWJFISA-N 0 0 383.448 3.324 50 10 GGCARN O=C1C(=CNc2ccc(Cn3cncn3)cc2)SC(=S)N1Cc1ccco1 ZINC000101488096 570825001 /nfs/dbraw/zinc/82/50/01/570825001.db2.gz AVDKOYBASXNCOS-LZYBPNLTSA-N 0 0 397.485 3.233 50 10 GGCARN CCc1nnc(NC(=O)CSc2ncc(-c3ccc(OC)cc3)n2C)s1 ZINC000007423622 570841157 /nfs/dbraw/zinc/84/11/57/570841157.db2.gz DCOXRWGYHZGEGP-UHFFFAOYSA-N 0 0 389.506 3.240 50 10 GGCARN COc1ccc(/C=C2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)cc1 ZINC000004524366 570843401 /nfs/dbraw/zinc/84/34/01/570843401.db2.gz RMGDLWLGCBCUKX-ALGNWURXSA-N 0 0 392.440 3.393 50 10 GGCARN CN1CCN(C2=NC(=O)/C(=C\c3ccccc3OCc3ccccc3)S2)CC1 ZINC000023109662 570907287 /nfs/dbraw/zinc/90/72/87/570907287.db2.gz AMIUOCAWWZYPMD-HMMYKYKNSA-N 0 0 393.512 3.483 50 10 GGCARN CN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)CC1 ZINC000023109651 570907376 /nfs/dbraw/zinc/90/73/76/570907376.db2.gz PAVPJJTWKTZFJH-SFQUDFHCSA-N 0 0 398.444 3.073 50 10 GGCARN CCCOc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)OC)C2=O)cc1OC ZINC000012635833 570932158 /nfs/dbraw/zinc/93/21/58/570932158.db2.gz MWNFQTZCIZWNLR-SAIXKJTDSA-N 0 0 395.502 3.247 50 10 GGCARN COc1ccc(/C=C2\C(=O)N(C)C(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000001215267 1398302424 /nfs/dbraw/zinc/30/24/24/1398302424.db2.gz OYEVUJVVLMIQOO-LFIBNONCSA-N 0 0 396.468 3.186 50 10 GGCARN Cc1ccccc1Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000002238758 1398305494 /nfs/dbraw/zinc/30/54/94/1398305494.db2.gz ZMTRHIARXNSMME-UHFFFAOYSA-N 0 0 387.439 3.432 50 10 GGCARN Cc1ccc(Cn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)cc1 ZINC000002238191 1398305544 /nfs/dbraw/zinc/30/55/44/1398305544.db2.gz DRHZBHLJVKLGRO-UHFFFAOYSA-N 0 0 387.439 3.432 50 10 GGCARN Cc1[nH]c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2[nH+]1 ZINC000002738906 1398317951 /nfs/dbraw/zinc/31/79/51/1398317951.db2.gz DTXDJKLZPQPXLV-ZROIWOOFSA-N 0 0 395.806 3.104 50 10 GGCARN COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCCC3)C2=O)c1 ZINC000004174719 1398382305 /nfs/dbraw/zinc/38/23/05/1398382305.db2.gz FSZVGHITOGEMAS-SSZFMOIBSA-N 0 0 390.530 3.299 50 10 GGCARN CC(=O)Nc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccccc43)SC2=S)cc1 ZINC000004291569 1398389796 /nfs/dbraw/zinc/38/97/96/1398389796.db2.gz OTSGHPPTLXBRKN-NXVVXOECSA-N 0 0 395.465 3.373 50 10 GGCARN COc1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccccc43)SC2=S)c(OC)c1 ZINC000004291573 1398389947 /nfs/dbraw/zinc/38/99/47/1398389947.db2.gz IXAVYVPMVVPIHF-NXVVXOECSA-N 0 0 398.465 3.432 50 10 GGCARN CN1C(=O)/C(=C\c2cnc(-c3ccccc3)nc2)C(=O)N(c2ccccc2)C1=O ZINC000005674992 1398465958 /nfs/dbraw/zinc/46/59/58/1398465958.db2.gz VJYIZEVBDJIIRZ-LDADJPATSA-N 0 0 384.395 3.152 50 10 GGCARN COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN2CCCC2)c1O ZINC000007986623 1398787174 /nfs/dbraw/zinc/78/71/74/1398787174.db2.gz AGQQEMFRZRNFKT-INIZCTEOSA-N 0 0 385.489 3.236 50 10 GGCARN COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)CN2CCCC2)c1O ZINC000007986624 1398787212 /nfs/dbraw/zinc/78/72/12/1398787212.db2.gz AGQQEMFRZRNFKT-MRXNPFEDSA-N 0 0 385.489 3.236 50 10 GGCARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)COc2ccccc2F)cc1 ZINC000008846232 1398847768 /nfs/dbraw/zinc/84/77/68/1398847768.db2.gz RWPQIMDLUHLHQO-IBGZPJMESA-N 0 0 386.467 3.478 50 10 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1398302810 /nfs/dbraw/zinc/30/28/10/1398302810.db2.gz MRQMDOCVKCLTCV-CYVLTUHYSA-N 0 0 391.496 3.460 50 10 GGCARN COc1ccccc1C(=O)NN1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000002234808 1398305016 /nfs/dbraw/zinc/30/50/16/1398305016.db2.gz YTWCEHAHRLGGQB-GDNBJRDFSA-N 0 0 388.445 3.381 50 10 GGCARN COc1ccccc1C(=O)NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S ZINC000002451007 1398311495 /nfs/dbraw/zinc/31/14/95/1398311495.db2.gz OTIMUWLKVAQKPU-IJPYFETJSA-N 0 0 386.454 3.391 50 10 GGCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N[C@@H](C)CCc1ccccc1 ZINC000004090141 1398380176 /nfs/dbraw/zinc/38/01/76/1398380176.db2.gz JMOUQWBSIZPIJO-ZDUSSCGKSA-N 0 0 381.428 3.193 50 10 biogenic GGCARN CCCOC(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000004263426 1398387420 /nfs/dbraw/zinc/38/74/20/1398387420.db2.gz LUKIYTJTJQOWFN-GDNBJRDFSA-N 0 0 393.486 3.350 50 10 GGCARN O=C1c2ccccc2C(=O)c2cc(OC[C@H](O)Cn3cnc4ccccc43)ccc21 ZINC000004311058 1398391618 /nfs/dbraw/zinc/39/16/18/1398391618.db2.gz FYSHUOMEMCKYCI-OAHLLOKOSA-N 0 0 398.418 3.252 50 10 GGCARN CN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)N(c2ccccc2)C1=O ZINC000005043596 1398411494 /nfs/dbraw/zinc/41/14/94/1398411494.db2.gz DPFDDMBZFSBBPU-XDJHFCHBSA-N 0 0 375.428 3.295 50 10 GGCARN O=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)S/C1=C\c1ccccc1O ZINC000008843562 1398847227 /nfs/dbraw/zinc/84/72/27/1398847227.db2.gz YKJBTPWSBZQKBZ-UYRXBGFRSA-N 0 0 397.475 3.319 50 10 GGCARN COc1ccc(N2CCN(c3nc(C)c(Cc4ccccc4)c(=O)[nH]3)CC2)cc1 ZINC000008974395 1398850756 /nfs/dbraw/zinc/85/07/56/1398850756.db2.gz KSHGOBQXSHQQMU-UHFFFAOYSA-N 0 0 390.487 3.004 50 10 GGCARN O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc2nccnc2c1 ZINC000009049526 1398852546 /nfs/dbraw/zinc/85/25/46/1398852546.db2.gz DKLZBRHLSXZOFC-DHDCSXOGSA-N 0 0 396.453 3.063 50 10 GGCARN CCCCN1CCc2cc(C=C3C(=O)NC(=S)N([C@@H](C)CC)C3=O)ccc21 ZINC000009245049 1398855597 /nfs/dbraw/zinc/85/55/97/1398855597.db2.gz QOCDRKFXCIVXOI-DLRWLJPMSA-N 0 0 385.533 3.274 50 10 GGCARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)[C@@H]2COc3ccccc3O2)cc1 ZINC000009338756 1398856722 /nfs/dbraw/zinc/85/67/22/1398856722.db2.gz PXXUEQXBJHRGJF-KNQAVFIVSA-N 0 0 396.487 3.100 50 10 GGCARN COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccccn3)c2C)C1=O ZINC000012959257 1399068696 /nfs/dbraw/zinc/06/86/96/1399068696.db2.gz MRYNKOURVBSVEQ-NWFCWYBLSA-N 0 0 385.445 3.087 50 10 GGCARN COc1ccc(N2CCN(CCNC(=O)c3cccc4ccccc43)CC2)cc1 ZINC000056997201 1407495487 /nfs/dbraw/zinc/49/54/87/1407495487.db2.gz XWMBVTVMOOGGLF-UHFFFAOYSA-N 0 0 389.499 3.400 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccc3cccnc3c2)SC1=S)c1cccnc1 ZINC000057434728 1407617898 /nfs/dbraw/zinc/61/78/98/1407617898.db2.gz SCSIBXBWFFLLFM-YBEGLDIGSA-N 0 0 392.465 3.176 50 10 GGCARN O=S(=O)(c1ccccc1)N1N=C(c2ccccn2)C[C@H]1c1ccccc1O ZINC000096024239 1410322567 /nfs/dbraw/zinc/32/25/67/1410322567.db2.gz IXSYFFVHRPWJPW-IBGZPJMESA-N 0 0 379.441 3.327 50 10 GGCARN COc1cc([N+](=O)[O-])ccc1NNC=C1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000223247675 222628725 /nfs/dbraw/zinc/62/87/25/222628725.db2.gz NCFCQWJNVVXNDG-LFIBNONCSA-N 0 0 381.392 3.135 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000001839892 212258249 /nfs/dbraw/zinc/25/82/49/212258249.db2.gz VESXPXYERDSYTF-WQLSENKSSA-N 0 0 391.455 3.203 50 10 GGCARN COC(=O)CCCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S ZINC000001768372 212256257 /nfs/dbraw/zinc/25/62/57/212256257.db2.gz SIONITCHWDHRTM-RVDMUPIBSA-N 0 0 395.502 3.335 50 10 GGCARN CCOc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1Br ZINC000001415642 212243503 /nfs/dbraw/zinc/24/35/03/212243503.db2.gz XFIVOYLUFOZIOH-GXDHUFHOSA-N 0 0 397.294 3.150 50 10 GGCARN COc1ccc(N2CCN(C(=O)NCc3ccc(OC)c(Cl)c3)CC2)cc1 ZINC000001399433 212242363 /nfs/dbraw/zinc/24/23/63/212242363.db2.gz NJLAOKPGYFYNMB-UHFFFAOYSA-N 0 0 389.883 3.389 50 10 GGCARN CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(OC)c1 ZINC000001249784 212232072 /nfs/dbraw/zinc/23/20/72/212232072.db2.gz QMYAMOSXKOUINZ-UHFFFAOYSA-N 0 0 385.445 3.360 50 10 GGCARN CN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)C(=O)N(c2ccccc2)C1=O ZINC000001192534 212227179 /nfs/dbraw/zinc/22/71/79/212227179.db2.gz DPFDDMBZFSBBPU-CYVLTUHYSA-N 0 0 375.428 3.295 50 10 GGCARN Cc1ccc(COC(=O)C2C(C)=NC(=O)N[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001190455 212226741 /nfs/dbraw/zinc/22/67/41/212226741.db2.gz XQEWPPJJSCKDPI-FQEVSTJZSA-N 0 0 379.460 3.432 50 10 GGCARN CN1C(=O)C(=Cc2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)N(C)C1=O ZINC000001185188 212226747 /nfs/dbraw/zinc/22/67/47/212226747.db2.gz AXPBWHKNUNEEAF-UHFFFAOYSA-N 0 0 391.402 3.263 50 10 GGCARN COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1cccc(OC)c1O ZINC000001178815 212226115 /nfs/dbraw/zinc/22/61/15/212226115.db2.gz JDACAXRPSCLJLQ-BOPFTXTBSA-N 0 0 395.411 3.287 50 10 GGCARN CCOC(=O)CCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S ZINC000001167658 212225187 /nfs/dbraw/zinc/22/51/87/212225187.db2.gz DQLXXJIOTHRFDK-PTNGSMBKSA-N 0 0 395.502 3.248 50 10 GGCARN Cc1cccc(Cn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)c1 ZINC000001168560 212225121 /nfs/dbraw/zinc/22/51/21/212225121.db2.gz FKGJYOSIPUICLC-UHFFFAOYSA-N 0 0 387.439 3.432 50 10 GGCARN CCc1cccc(C)c1-n1c(C)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1C ZINC000001093623 212216645 /nfs/dbraw/zinc/21/66/45/212216645.db2.gz VWAWHJJHLIWOHK-UHFFFAOYSA-N 0 0 379.460 3.399 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)c1cccnc1 ZINC000001107737 212218025 /nfs/dbraw/zinc/21/80/25/212218025.db2.gz JSQPWNVDEYPGIU-JYRVWZFOSA-N 0 0 375.862 3.281 50 10 GGCARN O=C(CSc1nnnn1-c1cccc2ccccc21)c1ccc(O)c(O)c1 ZINC000001060849 212212689 /nfs/dbraw/zinc/21/26/89/212212689.db2.gz JBGZPLIULYWWGC-UHFFFAOYSA-N 0 0 378.413 3.202 50 10 GGCARN COc1cccc(/C=C2/SC(=S)N(CCC(=O)N3CCCCC3)C2=O)c1 ZINC000001011284 212204222 /nfs/dbraw/zinc/20/42/22/212204222.db2.gz AHRUNZBAVFBQLG-DTQAZKPQSA-N 0 0 390.530 3.299 50 10 GGCARN CCc1cccc(C)c1-n1c(C)cc(C=C2C(=O)NC(=S)N(C)C2=O)c1C ZINC000000979857 212201894 /nfs/dbraw/zinc/20/18/94/212201894.db2.gz IASBUBWKXMDQRE-GZTJUZNOSA-N 0 0 381.501 3.221 50 10 GGCARN CCOC(=O)CN1C(=O)S/C(=C\c2cc(C)n(-c3cc(C)ccn3)c2C)C1=O ZINC000000981434 212202003 /nfs/dbraw/zinc/20/20/03/212202003.db2.gz LTSWVLCYKIBKKI-YBEGLDIGSA-N 0 0 399.472 3.397 50 10 GGCARN COc1ccc(-n2nnnc2CNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000009571349 212198524 /nfs/dbraw/zinc/19/85/24/212198524.db2.gz MTFVVZOHQKOPDF-UHFFFAOYSA-N 0 0 393.234 3.299 50 10 GGCARN Cn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CCCc3ccccc32)c1 ZINC000009661337 212196572 /nfs/dbraw/zinc/19/65/72/212196572.db2.gz NLOOGHOJFGEGQS-UHFFFAOYSA-N 0 0 384.439 3.269 50 10 GGCARN COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000000845619 212188738 /nfs/dbraw/zinc/18/87/38/212188738.db2.gz KVWCBSLSDZUOTC-IBGZPJMESA-N 0 0 396.516 3.193 50 10 GGCARN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000000828850 212187389 /nfs/dbraw/zinc/18/73/89/212187389.db2.gz UZJJDWZIYQXMLH-LJQANCHMSA-N 0 0 380.517 3.493 50 10 GGCARN Cc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(N(C)C)cc1 ZINC000000766493 212179923 /nfs/dbraw/zinc/17/99/23/212179923.db2.gz DTOSUPAFQDSLHV-IBGZPJMESA-N 0 0 380.517 3.493 50 10 GGCARN CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2C ZINC000000603726 212163909 /nfs/dbraw/zinc/16/39/09/212163909.db2.gz HJSQVJOROCIILI-UHFFFAOYSA-N 0 0 394.862 3.162 50 10 GGCARN CCN1CC[NH+](Cc2c([O-])ccc3cc(-c4ccc(OC)cc4)c(=O)oc32)CC1 ZINC000020605113 212150625 /nfs/dbraw/zinc/15/06/25/212150625.db2.gz JIJNZIHKDDITLD-UHFFFAOYSA-N 0 0 394.471 3.312 50 10 GGCARN CCN1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000239302499 212133063 /nfs/dbraw/zinc/13/30/63/212133063.db2.gz FJDLKGQIFWRIDC-CEXWTWQISA-N 0 0 399.878 3.272 50 10 GGCARN CCc1cc2c(CN3CCN(c4ccc(OC)cc4)CC3)cc(=O)oc2cc1O ZINC000054147537 212131257 /nfs/dbraw/zinc/13/12/57/212131257.db2.gz OMMKLWMWENJQGN-UHFFFAOYSA-N 0 0 394.471 3.392 50 10 GGCARN COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)cc1OC ZINC000218025002 212113423 /nfs/dbraw/zinc/11/34/23/212113423.db2.gz RQTOJJSHUCBKQZ-UHFFFAOYSA-N 0 0 397.427 3.219 50 10 biogenic GGCARN CN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)SC1=S ZINC000002206833 220509765 /nfs/dbraw/zinc/50/97/65/220509765.db2.gz BEXUSPFREZDVKI-KAMYIIQDSA-N 0 0 395.465 3.318 50 10 GGCARN Cc1cccc(-c2c3c(cn2-c2cc(C)c(C)cc2N)n(C)c(=O)n(C)c3=O)c1 ZINC000002434663 220532986 /nfs/dbraw/zinc/53/29/86/220532986.db2.gz JGDZZTQIWBQGFL-UHFFFAOYSA-N 0 0 388.471 3.202 50 10 GGCARN CCN(CC)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCCSC)cc1 ZINC000004142338 220685099 /nfs/dbraw/zinc/68/50/99/220685099.db2.gz DQAPAKZTASGQRC-QGZVFWFLSA-N 0 0 377.510 3.067 50 10 GGCARN CN1C(=O)/C(=C/c2ccc(C(=O)N(CCO)c3ccccc3)cc2)SC1=S ZINC000004745901 220760162 /nfs/dbraw/zinc/76/01/62/220760162.db2.gz FGACNJYILRCGGC-LGMDPLHJSA-N 0 0 398.509 3.157 50 10 GGCARN Nc1c(NCCO)cc(Nc2ccc(F)cc2)c2c1C(=O)c1ccccc1C2=O ZINC000005452267 220873113 /nfs/dbraw/zinc/87/31/13/220873113.db2.gz RRZUHBNNLPTLJN-UHFFFAOYSA-N 0 0 391.402 3.331 50 10 GGCARN O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccccn1 ZINC000005595665 220886423 /nfs/dbraw/zinc/88/64/23/220886423.db2.gz PWUDMGKYHCIOTE-ZRDIBKRKSA-N 0 0 375.500 3.373 50 10 GGCARN CC[C@@H](C(=O)OCC(=O)N1CCN(c2ccc(OC)cc2)CC1)c1ccccc1 ZINC000007650773 221004360 /nfs/dbraw/zinc/00/43/60/221004360.db2.gz LUIOPVDGWLNXFO-OAQYLSRUSA-N 0 0 396.487 3.081 50 10 GGCARN CN1C(=O)/C(=C/c2ccc(C(=O)NCCc3ccc(O)cc3)cc2)SC1=S ZINC000009303075 221077281 /nfs/dbraw/zinc/07/72/81/221077281.db2.gz GDFGGCVJTKNNSK-ATVHPVEESA-N 0 0 398.509 3.196 50 10 GGCARN CCCCOC(=O)c1ccc(N2C(=O)C/C(=C\c3ccc(O)c(O)c3)C2=O)cc1 ZINC000009481764 221083286 /nfs/dbraw/zinc/08/32/86/221083286.db2.gz BJBJDFUOVJYLJK-LFIBNONCSA-N 0 0 395.411 3.402 50 10 GGCARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCC(C)C ZINC000009060363 221069487 /nfs/dbraw/zinc/06/94/87/221069487.db2.gz WBCNLYFIJKWQRW-ATVHPVEESA-N 0 0 386.477 3.082 50 10 GGCARN CC[C@@H](Oc1ccccc1OC)C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009669079 221089325 /nfs/dbraw/zinc/08/93/25/221089325.db2.gz XMPIXCDSTGTNDD-LJQANCHMSA-N 0 0 384.476 3.210 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cn(C4CCCCC4)nn3)[C@H](C)C2)cc1 ZINC000012432089 221194172 /nfs/dbraw/zinc/19/41/72/221194172.db2.gz MXGZLNFAGFOVLR-MRXNPFEDSA-N 0 0 383.496 3.143 50 10 GGCARN CCOc1ccccc1/C=C1\SC(=S)N(CC(=O)OCC(C)C)C1=O ZINC000012635909 221217034 /nfs/dbraw/zinc/21/70/34/221217034.db2.gz CHMKQFOERPTDGN-DHDCSXOGSA-N 0 0 379.503 3.486 50 10 GGCARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(=O)c1ccco1 ZINC000012730142 221222758 /nfs/dbraw/zinc/22/27/58/221222758.db2.gz ZZKAHJONVPFNPX-NTEUORMPSA-N 0 0 375.427 3.338 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(Br)cs3)CC2)cc1 ZINC000013326204 221265065 /nfs/dbraw/zinc/26/50/65/221265065.db2.gz NZYKVRKVEASMSF-UHFFFAOYSA-N 0 0 381.295 3.482 50 10 GGCARN Cc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000013207101 221262905 /nfs/dbraw/zinc/26/29/05/221262905.db2.gz BYZPHCPPJSNBAN-YYCJSXGPSA-N 0 0 390.399 3.273 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2cccnc2)SC1=S)c1ccccc1Cl ZINC000013283174 221264654 /nfs/dbraw/zinc/26/46/54/221264654.db2.gz JGSGNJFMHFRFTB-JYRVWZFOSA-N 0 0 375.862 3.281 50 10 GGCARN CN(C)c1ccc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1 ZINC000013615133 221276920 /nfs/dbraw/zinc/27/69/20/221276920.db2.gz GKBMQZQXDJNKBW-ATVHPVEESA-N 0 0 397.525 3.228 50 10 GGCARN O=C1N=C(N2CCOCC2)S/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000013370377 221267580 /nfs/dbraw/zinc/26/75/80/221267580.db2.gz VFMOZGCPYRHWGL-LFIBNONCSA-N 0 0 385.401 3.157 50 10 GGCARN Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2cccc(Cl)c2)C1=O ZINC000013483292 221269933 /nfs/dbraw/zinc/26/99/33/221269933.db2.gz QVNFTRJQBGOJLD-LCYFTJDESA-N 0 0 377.878 3.225 50 10 aggregator GGCARN CCN(CC)c1ccc(/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1 ZINC000013514560 221270011 /nfs/dbraw/zinc/27/00/11/221270011.db2.gz NNPXPEWIZOSBHR-AQTBWJFISA-N 0 0 394.475 3.351 50 10 GGCARN Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2Cl)C1=O ZINC000013483290 221270225 /nfs/dbraw/zinc/27/02/25/221270225.db2.gz ZYHGDHUDDMHYAE-LCYFTJDESA-N 0 0 377.878 3.225 50 10 GGCARN COc1cc(C=C2SC(=S)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000013546426 221272287 /nfs/dbraw/zinc/27/22/87/221272287.db2.gz OKNKXQXOIBEIBA-QPEQYQDCSA-N 0 0 389.414 3.280 50 10 GGCARN CC1(C)C[C@]2(C[C@@H](c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1 ZINC000013571067 221274315 /nfs/dbraw/zinc/27/43/15/221274315.db2.gz LEGCCBSEPHWKRY-RNODOKPDSA-N 0 0 388.464 3.494 50 10 GGCARN CC1(C)C[C@]2(C[C@H](c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1 ZINC000013571071 221274472 /nfs/dbraw/zinc/27/44/72/221274472.db2.gz LEGCCBSEPHWKRY-ZUOKHONESA-N 0 0 388.464 3.494 50 10 GGCARN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)o1 ZINC000013776840 221287841 /nfs/dbraw/zinc/28/78/41/221287841.db2.gz GHEIYMCHKYOGBD-BOPFTXTBSA-N 0 0 399.428 3.466 50 10 GGCARN Cc1ccc(/C=C2/C(=N)N3N=C(c4ccc5c(c4)OCO5)SC3=NC2=O)cc1 ZINC000013806428 221288936 /nfs/dbraw/zinc/28/89/36/221288936.db2.gz ANNILFHIGZPQDH-ZSCJGDHMSA-N 0 0 390.424 3.391 50 10 GGCARN COC(=O)Cc1c(C)c2cc(Cl)c([O-])c(C[NH+]3CCCCC3)c2oc1=O ZINC000013655583 221279701 /nfs/dbraw/zinc/27/97/01/221279701.db2.gz CGWDLTNWGQNLSZ-UHFFFAOYSA-N 0 0 379.840 3.162 50 10 GGCARN COc1cc(OC)c(OC)cc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000013714052 221282989 /nfs/dbraw/zinc/28/29/89/221282989.db2.gz SOBGLRVNGACREC-LUMBYOQCSA-N 0 0 395.502 3.093 50 10 GGCARN COc1cc(OC)c(OC)cc1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000013714055 221283141 /nfs/dbraw/zinc/28/31/41/221283141.db2.gz SOBGLRVNGACREC-VJMCZWTHSA-N 0 0 395.502 3.093 50 10 GGCARN CN(C)c1ccc(/C=c2\sc3nnc(-c4ccc(Cl)cc4)n3c2=O)cc1 ZINC000013749830 221287179 /nfs/dbraw/zinc/28/71/79/221287179.db2.gz PPGLBNHKCTVMCE-WJDWOHSUSA-N 0 0 382.876 3.085 50 10 GGCARN COc1cc(/C=C2/C(=N)N3N=C(c4cccs4)SC3=NC2=O)ccc1O ZINC000013896487 221293734 /nfs/dbraw/zinc/29/37/34/221293734.db2.gz UFEUSNPJYSYXGD-LYVGZQGXSA-N 0 0 384.442 3.130 50 10 GGCARN COc1cc(/C=C2/SC(N3CCC(C)CC3)=NC2=O)cc(OC)c1OC ZINC000013810615 221290899 /nfs/dbraw/zinc/29/08/99/221290899.db2.gz JWEYBAWJTBBPCX-LFIBNONCSA-N 0 0 376.478 3.415 50 10 GGCARN O=S(=O)(Nc1ccc(Br)cc1Cl)c1cccc2nonc21 ZINC000014256575 221308630 /nfs/dbraw/zinc/30/86/30/221308630.db2.gz SXWPXMPDMZYHNA-UHFFFAOYSA-N 0 0 388.630 3.440 50 10 GGCARN COc1cc2c(cc1/C=C1\SC(=S)N(Cc3cccnc3)C1=O)OCO2 ZINC000015011218 221326732 /nfs/dbraw/zinc/32/67/32/221326732.db2.gz UTTJOKYMXQNRNU-SOFYXZRVSA-N 0 0 386.454 3.220 50 10 GGCARN COc1cc(Cl)cc(/C=C2/C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)c1O ZINC000016115959 221357519 /nfs/dbraw/zinc/35/75/19/221357519.db2.gz GWJIIYQQCOQSJU-WZUFQYTHSA-N 0 0 397.189 3.308 50 10 GGCARN Cn1cccc1/C=C1/SC(=S)N(NC(=O)c2ccc(Cl)cc2)C1=O ZINC000016666719 221367399 /nfs/dbraw/zinc/36/73/99/221367399.db2.gz YJQNFJLZUUQYEY-UKTHLTGXSA-N 0 0 377.878 3.225 50 10 GGCARN COc1ccccc1/C=C1\SC(=S)N(NC(=O)Cc2ccccc2)C1=O ZINC000016677634 221368315 /nfs/dbraw/zinc/36/83/15/221368315.db2.gz RJLXMRDIGZVREN-VBKFSLOCSA-N 0 0 384.482 3.170 50 10 GGCARN Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C(C)(C)C)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000017207633 221381243 /nfs/dbraw/zinc/38/12/43/221381243.db2.gz KBHHCBIWDVQXFR-BOPFTXTBSA-N 0 0 383.423 3.494 50 10 GGCARN COc1cccc(/C=C2\SC(=S)N(CC(=O)N3CCCCCC3)C2=O)c1 ZINC000016718794 221369931 /nfs/dbraw/zinc/36/99/31/221369931.db2.gz POPQAPZCYUWEBM-VBKFSLOCSA-N 0 0 390.530 3.299 50 10 GGCARN Cc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCOCC1 ZINC000016838267 221372501 /nfs/dbraw/zinc/37/25/01/221372501.db2.gz FFXKQKPLYHMKEO-HSZRJFAPSA-N 0 0 393.531 3.181 50 10 GGCARN C[C@H]1CCCN(c2ccc(CNC(=O)c3cn(-c4ccccc4)nn3)cc2)C1 ZINC000215964078 136203055 /nfs/dbraw/zinc/20/30/55/136203055.db2.gz FCJHGUPUNLNTGM-KRWDZBQOSA-N 0 0 375.476 3.434 50 10 GGCARN CN1CCc2cc([C@@H](CNC(=O)c3ccc(Cl)cc3)N3CCOCC3)ccc21 ZINC000022733218 221568702 /nfs/dbraw/zinc/56/87/02/221568702.db2.gz VDCVQYQQRKTDFT-OAQYLSRUSA-N 0 0 399.922 3.136 50 10 GGCARN CN(C)c1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)cc1 ZINC000057416552 222031131 /nfs/dbraw/zinc/03/11/31/222031131.db2.gz PZPCTPIELUBOIX-CQSZACIVSA-N 0 0 389.858 3.214 50 10 GGCARN CN(C)c1ccc(CN2Cc3cc(Br)ccc3OCC2=O)cc1 ZINC000067323806 222145394 /nfs/dbraw/zinc/14/53/94/222145394.db2.gz WVZSDBODTOESBG-UHFFFAOYSA-N 0 0 375.266 3.436 50 10 GGCARN COc1ccc2cc([C@@H]3CN(C(=O)c4cccc(O)c4O)CCO3)ccc2c1 ZINC000071746623 222187056 /nfs/dbraw/zinc/18/70/56/222187056.db2.gz MHZGTXZCGFCCAZ-FQEVSTJZSA-N 0 0 379.412 3.473 50 10 GGCARN Oc1ccc([C@H]2Oc3c(Cc4ccccc4)c(O)cc(O)c3C[C@@H]2O)cc1O ZINC000087606977 222326621 /nfs/dbraw/zinc/32/66/21/222326621.db2.gz JXJNWLGWPXGNIK-LEWJYISDSA-N 0 0 380.396 3.137 50 10 GGCARN COc1cc(/N=c2\scc(-c3ccc(O)c(O)c3)n2C)cc(OC)c1OC ZINC000101720464 222475022 /nfs/dbraw/zinc/47/50/22/222475022.db2.gz WBZLUWJZJSVSBS-VXPUYCOJSA-N 0 0 388.445 3.423 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3nc4c(C)cccn4c3F)[C@H](C)C2)cc1 ZINC000072447496 536691198 /nfs/dbraw/zinc/69/11/98/536691198.db2.gz RWQMKMOFTCZDCH-OAHLLOKOSA-N 0 0 382.439 3.141 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3noc(-c4ccc(C)cc4)n3)CC2)cc1 ZINC000096105651 536691443 /nfs/dbraw/zinc/69/14/43/536691443.db2.gz VULNYZFIQQVNMN-UHFFFAOYSA-N 0 0 378.432 3.016 50 10 GGCARN CCOc1cc(OCC)c(/C=C2\NC(=S)N(CC)C2=O)cc1Br ZINC000001160969 564184355 /nfs/dbraw/zinc/18/43/55/564184355.db2.gz WLOTYBPMXPISKQ-WQLSENKSSA-N 0 0 399.310 3.324 50 10 GGCARN O=C(NN1C(=O)/C(=C/c2ccccn2)SC1=S)c1cccc(Cl)c1 ZINC000002258278 564186662 /nfs/dbraw/zinc/18/66/62/564186662.db2.gz OQARYYBVBNMLIE-LCYFTJDESA-N 0 0 375.862 3.281 50 10 GGCARN Cn1cccc1/C=C1/SC(=S)N(NC(=O)c2ccccc2Cl)C1=O ZINC000002418213 564187450 /nfs/dbraw/zinc/18/74/50/564187450.db2.gz ZYHGDHUDDMHYAE-UKTHLTGXSA-N 0 0 377.878 3.225 50 10 GGCARN Cc1nnc(NC(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)s1 ZINC000002298392 564187680 /nfs/dbraw/zinc/18/76/80/564187680.db2.gz WBNZUDUNIGWQJU-YFHOEESVSA-N 0 0 396.544 3.138 50 10 GGCARN CCCCNC(=O)CCN1C(=O)/C(=C/c2ccccc2OC)SC1=S ZINC000004263400 564202563 /nfs/dbraw/zinc/20/25/63/564202563.db2.gz UNNMDTXRDXXYNB-QINSGFPZSA-N 0 0 378.519 3.203 50 10 GGCARN Cn1c(/C=C2\C(=O)Nc3ccc(Br)cc32)nc2ccccc2c1=O ZINC000004438506 564203528 /nfs/dbraw/zinc/20/35/28/564203528.db2.gz WDPQTKPTOJLMIT-LCYFTJDESA-N 0 0 382.217 3.189 50 10 GGCARN CCCC12CN3CC(C)(CN(C1)C3c1cc(Br)ccc1O)C2=O ZINC000019320053 564303588 /nfs/dbraw/zinc/30/35/88/564303588.db2.gz RYDZIKXERPTGGF-UHFFFAOYSA-N 0 0 379.298 3.160 50 10 biogenic GGCARN COC(=O)c1ccc(C(=O)OC)c(NCc2cc(Br)ccc2O)c1 ZINC000044836180 564474204 /nfs/dbraw/zinc/47/42/04/564474204.db2.gz MPZGWQUZTDEWRO-UHFFFAOYSA-N 0 0 394.221 3.340 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1 ZINC000000655910 570214669 /nfs/dbraw/zinc/21/46/69/570214669.db2.gz IJEZCWZXHWNXKI-UHFFFAOYSA-N 0 0 390.487 3.460 50 10 GGCARN O=S(=O)(c1ccccc1)N1CCN(Cc2c(O)ccc3ccccc32)CC1 ZINC000019902828 570228978 /nfs/dbraw/zinc/22/89/78/570228978.db2.gz WFWFWQQKFSRJDR-UHFFFAOYSA-N 0 0 382.485 3.052 50 10 GGCARN NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)S2)CC1 ZINC000001165076 570252747 /nfs/dbraw/zinc/25/27/47/570252747.db2.gz MCRLBRNXCDKTPQ-GZTJUZNOSA-N 0 0 399.447 3.253 50 10 GGCARN Cc1cc(=O)oc2c1ccc1c2CN(c2ccc(CN3CCOCC3)cc2)CO1 ZINC000020566929 570268024 /nfs/dbraw/zinc/26/80/24/570268024.db2.gz RJKJEGURLWQHPL-UHFFFAOYSA-N 0 0 392.455 3.290 50 10 GGCARN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCCc1c[nH]cn1 ZINC000100432728 570272274 /nfs/dbraw/zinc/27/22/74/570272274.db2.gz CMRYILUTTPSKGR-SDNWHVSQSA-N 0 0 380.477 3.238 50 10 GGCARN COc1ccc(-c2cc(=O)oc3c(C)c([O-])c(C[NH+]4CCN(C)CC4)cc23)cc1 ZINC000020650468 570274140 /nfs/dbraw/zinc/27/41/40/570274140.db2.gz CXZFDSQVKAKWDB-UHFFFAOYSA-N 0 0 394.471 3.230 50 10 biogenic GGCARN CCCN1C(=O)/C(=C\c2cc(Cl)c(OCC)c(OCC)c2)C(=O)N(C)C1=O ZINC000575443030 570313529 /nfs/dbraw/zinc/31/35/29/570313529.db2.gz OIPTVNNFVVFKRQ-LCYFTJDESA-N 0 0 394.855 3.351 50 10 GGCARN COc1ccc(N2CCN(C(=O)COc3ccc(F)c(Cl)c3)CC2)cc1 ZINC000003555515 570348207 /nfs/dbraw/zinc/34/82/07/570348207.db2.gz HZEKLFGDJCISKF-UHFFFAOYSA-N 0 0 378.831 3.215 50 10 GGCARN CN1C(=O)C(=Cc2ccc(OCc3cccc(Cl)c3)cc2)C(=O)N(C)C1=O ZINC000004060628 570356001 /nfs/dbraw/zinc/35/60/01/570356001.db2.gz QWZKDKHMBQTMIM-UHFFFAOYSA-N 0 0 384.819 3.353 50 10 GGCARN COc1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000004269945 570364587 /nfs/dbraw/zinc/36/45/87/570364587.db2.gz UMCCLLLAOSYEGF-UHFFFAOYSA-N 0 0 382.485 3.359 50 10 GGCARN O=C(Nc1nccs1)[C@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O ZINC000575624025 570371620 /nfs/dbraw/zinc/37/16/20/570371620.db2.gz YTUFHOKUFOQRDF-INIZCTEOSA-N 0 0 383.404 3.324 50 10 in-vitro GGCARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000004457203 570375921 /nfs/dbraw/zinc/37/59/21/570375921.db2.gz FTZUFBQIHOLNMV-PILJQMSFSA-N 0 0 392.452 3.414 50 10 GGCARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N3CCCC3)c(F)c2)C1=O ZINC000004457205 570375930 /nfs/dbraw/zinc/37/59/30/570375930.db2.gz FTZUFBQIHOLNMV-JASJWYONSA-N 0 0 392.452 3.414 50 10 GGCARN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000004674076 570392176 /nfs/dbraw/zinc/39/21/76/570392176.db2.gz SOUIRMXONSVSJF-OVCLIPMQSA-N 0 0 398.444 3.408 50 10 GGCARN Cc1[nH]c2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C)c4C)C3=O)cc2[nH+]1 ZINC000004738909 570400265 /nfs/dbraw/zinc/40/02/65/570400265.db2.gz AQQTWWLOZNVCRY-GDNBJRDFSA-N 0 0 389.415 3.067 50 10 GGCARN N=C1/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000005102272 570419059 /nfs/dbraw/zinc/41/90/59/570419059.db2.gz MLWWKZSUHBRWFG-WOSMYTDYSA-N 0 0 377.385 3.262 50 10 GGCARN COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NC1CCCC1 ZINC000004999640 570423090 /nfs/dbraw/zinc/42/30/90/570423090.db2.gz XEHRQAMCQYCTRL-PDGQHHTCSA-N 0 0 398.488 3.368 50 10 GGCARN COc1ccc(N(Cn2nnc3ccccc32)Cn2nnc3ccccc32)cc1 ZINC000005329960 570434286 /nfs/dbraw/zinc/43/42/86/570434286.db2.gz LOPAJGASDVAZPR-UHFFFAOYSA-N 0 0 385.431 3.306 50 10 GGCARN CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000006517566 570464744 /nfs/dbraw/zinc/46/47/44/570464744.db2.gz LRNNRBNWVDVMNU-GOSISDBHSA-N 0 0 387.505 3.356 50 10 GGCARN CCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2)CC1 ZINC000022665406 570487633 /nfs/dbraw/zinc/48/76/33/570487633.db2.gz BZIGSEDGWRWARK-JOCHJYFZSA-N 0 0 380.536 3.142 50 10 GGCARN CN1C(=O)C(=Cc2cccc(OCc3ccccc3Cl)c2)C(=O)N(C)C1=O ZINC000005201208 570503965 /nfs/dbraw/zinc/50/39/65/570503965.db2.gz JWIDKNVWOKMXFR-UHFFFAOYSA-N 0 0 384.819 3.353 50 10 GGCARN COc1ccc(N2CCN(C(=O)Cn3ccc4cccc(OC)c43)CC2)cc1 ZINC000032096272 570508450 /nfs/dbraw/zinc/50/84/50/570508450.db2.gz ONDAWYKEBWFPPL-UHFFFAOYSA-N 0 0 379.460 3.007 50 10 GGCARN CN1CCc2cc([C@H](CNC(=O)c3ccc(Cl)cc3)N3CCOCC3)ccc21 ZINC000022733221 570541088 /nfs/dbraw/zinc/54/10/88/570541088.db2.gz VDCVQYQQRKTDFT-NRFANRHFSA-N 0 0 399.922 3.136 50 10 GGCARN Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1C ZINC000022733433 570541615 /nfs/dbraw/zinc/54/16/15/570541615.db2.gz FUUVNISCQAQWLS-QHCPKHFHSA-N 0 0 393.531 3.099 50 10 GGCARN CN1CCc2cc([C@@H](CNC(=O)c3cccc(Cl)c3)N3CCOCC3)ccc21 ZINC000022733425 570541642 /nfs/dbraw/zinc/54/16/42/570541642.db2.gz DGWIKSQTLGASJB-OAQYLSRUSA-N 0 0 399.922 3.136 50 10 GGCARN COc1ccc(N2CC[NH+](C[C@H](O)CO[C@@H]3C[C@H](C)CC(C)(C)C3)CC2)cc1 ZINC000239415247 570544230 /nfs/dbraw/zinc/54/42/30/570544230.db2.gz UBJHMGJIUMQJAG-RCZSKKKRSA-N 0 0 390.568 3.410 50 10 GGCARN COC(=O)c1ccccc1Nc1c(-c2ccc(O)c(O)c2)nc2cnccn21 ZINC000035606376 570555929 /nfs/dbraw/zinc/55/59/29/570555929.db2.gz LNWPDUBNRHIRFZ-UHFFFAOYSA-N 0 0 376.372 3.338 50 10 GGCARN COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 ZINC000001162554 570759228 /nfs/dbraw/zinc/75/92/28/570759228.db2.gz PHMSXIKBCMMLRR-UYRXBGFRSA-N 0 0 391.423 3.346 50 10 GGCARN Cc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc2n1Cc1ccccc1 ZINC000001168734 570763683 /nfs/dbraw/zinc/76/36/83/570763683.db2.gz NNBZIYZNZBSGQZ-UHFFFAOYSA-N 0 0 387.439 3.432 50 10 GGCARN CC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)S2)CC1 ZINC000004483018 570804317 /nfs/dbraw/zinc/80/43/17/570804317.db2.gz OIWMOSGCHAVLFU-LDADJPATSA-N 0 0 399.447 3.220 50 10 GGCARN COCCN1C(=O)C(=Cc2cn(CC(C)C)c3ccccc23)C(=O)NC1=S ZINC000005944681 570807325 /nfs/dbraw/zinc/80/73/25/570807325.db2.gz VYVNKUKTVQMWHX-MHWRWJLKSA-N 0 0 385.489 3.411 50 10 GGCARN Cc1ccc(C)n1N1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)SC1=S ZINC000004675606 570822279 /nfs/dbraw/zinc/82/22/79/570822279.db2.gz SITZKGKUCIELIW-QGOAFFKASA-N 0 0 399.541 3.479 50 10 GGCARN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(OC(=O)c2ccnn2C)c1 ZINC000101609791 570827367 /nfs/dbraw/zinc/82/73/67/570827367.db2.gz PFCFQJOGPDWPQW-XMHGGMMESA-N 0 0 386.411 3.445 50 10 GGCARN CCc1ccc2c(O)c3c(cc2c1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000004545363 570856580 /nfs/dbraw/zinc/85/65/80/570856580.db2.gz SWZNKLXSZNIIDS-UHFFFAOYSA-N 0 0 376.364 3.375 50 10 GGCARN Cc1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3C)C2=O)cc1 ZINC000003652527 570881240 /nfs/dbraw/zinc/88/12/40/570881240.db2.gz WBXYZPVJEUITKY-STZFKDTASA-N 0 0 391.471 3.233 50 10 GGCARN Cc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O ZINC000004741019 570955460 /nfs/dbraw/zinc/95/54/60/570955460.db2.gz LMBJBKAAHYCIPH-QGOAFFKASA-N 0 0 399.516 3.254 50 10 GGCARN CCC(NCCc1c[nH]cn1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000004741485 570955848 /nfs/dbraw/zinc/95/58/48/570955848.db2.gz LBPXSOPOKYBZBT-VKAVYKQESA-N 0 0 380.477 3.238 50 10 GGCARN COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)cc4)n[nH]3)CC2)cc1 ZINC000044838624 570979139 /nfs/dbraw/zinc/97/91/39/570979139.db2.gz GITLFWBZPIZRIP-UHFFFAOYSA-N 0 0 376.460 3.356 50 10 GGCARN O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccnc1 ZINC000023224600 570988098 /nfs/dbraw/zinc/98/80/98/570988098.db2.gz XZCMTYDGMNFPNT-MMPACVFLSA-N 0 0 381.482 3.478 50 10 GGCARN COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCCOC(C)=O ZINC000004949304 570993011 /nfs/dbraw/zinc/99/30/11/570993011.db2.gz KFRNRNVDTSUAKJ-UYRXBGFRSA-N 0 0 394.427 3.443 50 10 GGCARN COc1cc(OC)c(OC)cc1C=C1C(=O)OC(C)(c2ccccc2)OC1=O ZINC000002195726 570996719 /nfs/dbraw/zinc/99/67/19/570996719.db2.gz XTSCEKLRFOXWIH-UHFFFAOYSA-N 0 0 384.384 3.069 50 10 GGCARN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000001131821 1398301289 /nfs/dbraw/zinc/30/12/89/1398301289.db2.gz HBFXMPRLBIFIPW-OVCLIPMQSA-N 0 0 387.892 3.312 50 10 GGCARN CCCCOc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1OC ZINC000002303389 1398307537 /nfs/dbraw/zinc/30/75/37/1398307537.db2.gz GSEYKXDWXDBGTN-GHRIWEEISA-N 0 0 376.478 3.177 50 10 GGCARN Cc1ccccc1C(=O)NN1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S ZINC000002362961 1398308796 /nfs/dbraw/zinc/30/87/96/1398308796.db2.gz NMQQOGCPJOQNKI-GDNBJRDFSA-N 0 0 394.481 3.418 50 10 GGCARN CCOC(=O)c1[nH]c2ccccc2c1/N=N/N1CCN(C(=O)c2ccco2)CC1 ZINC000002401318 1398309516 /nfs/dbraw/zinc/30/95/16/1398309516.db2.gz JQESVGYZMKEQKP-GHVJWSGMSA-N 0 0 395.419 3.394 50 10 GGCARN C[C@@H](NC=C1C(=O)NC(=S)N(CCC2=CCCCC2)C1=O)c1ccccc1 ZINC000002397007 1398309675 /nfs/dbraw/zinc/30/96/75/1398309675.db2.gz JCMLTNOVOJIXNP-SULWINFOSA-N 0 0 383.517 3.355 50 10 GGCARN COCCNc1nc(SCC(=O)c2ccc(O)c(O)c2)nc2ccccc21 ZINC000002948647 1398322803 /nfs/dbraw/zinc/32/28/03/1398322803.db2.gz DVIPMUDVULHUMZ-UHFFFAOYSA-N 0 0 385.445 3.074 50 10 GGCARN N=C1/C(=C\c2ccc3c(c2)OCO3)C(=O)N=C2SC(Cc3cccs3)=NN21 ZINC000003890312 1398375865 /nfs/dbraw/zinc/37/58/65/1398375865.db2.gz KRYLVELGESDNMK-JCHXBZGZSA-N 0 0 396.453 3.339 50 10 GGCARN CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccccn3)C2=O)cc1 ZINC000004063588 1398378334 /nfs/dbraw/zinc/37/83/34/1398378334.db2.gz JMKCYIJDDDRTQX-PTNGSMBKSA-N 0 0 399.497 3.320 50 10 GGCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N[C@H](C)CCc1ccccc1 ZINC000004090144 1398380034 /nfs/dbraw/zinc/38/00/34/1398380034.db2.gz JMOUQWBSIZPIJO-CYBMUJFWSA-N 0 0 381.428 3.193 50 10 biogenic GGCARN O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)[C@H]1COc2ccccc2O1 ZINC000004088473 1398380248 /nfs/dbraw/zinc/38/02/48/1398380248.db2.gz YRIHWDCHOWDELZ-HXUWFJFHSA-N 0 0 385.375 3.241 50 10 GGCARN O=C(NCc1ccccc1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000004256804 1398386721 /nfs/dbraw/zinc/38/67/21/1398386721.db2.gz DGYLRHLAIIELON-UHFFFAOYSA-N 0 0 386.363 3.300 50 10 GGCARN CNc1nc(N2CCN(c3ccc(OC)cc3)CC2)nc2c1C(=O)CC(C)(C)C2 ZINC000008993635 1398851524 /nfs/dbraw/zinc/85/15/24/1398851524.db2.gz HDZGLBCPYFMLKS-UHFFFAOYSA-N 0 0 395.507 3.009 50 10 GGCARN Cc1ccc(S(=O)(=O)N2CCN(Cc3c(O)ccc4ccccc43)CC2)cc1 ZINC000019902732 1399339622 /nfs/dbraw/zinc/33/96/22/1399339622.db2.gz CKLBRJFRNFBPAJ-UHFFFAOYSA-N 0 0 396.512 3.360 50 10 GGCARN CN1CCCc2cc([C@H](CNC(=O)C3CCCCC3)N3CCOCC3)ccc21 ZINC000021886920 1399419756 /nfs/dbraw/zinc/41/97/56/1399419756.db2.gz WIIZQHBASYIUDZ-QFIPXVFZSA-N 0 0 385.552 3.139 50 10 GGCARN COc1ccc(N2CCN(CCNC(=O)c3c(F)cccc3Cl)CC2)cc1 ZINC000056997187 1407494913 /nfs/dbraw/zinc/49/49/13/1407494913.db2.gz WIZKHNAJQJAMPX-UHFFFAOYSA-N 0 0 391.874 3.040 50 10 GGCARN O=C1C[C@@H](c2ccc(O)c(O)c2)c2c3nn(-c4ccc(F)cc4)nc3ccc2N1 ZINC000096118141 1410323741 /nfs/dbraw/zinc/32/37/41/1410323741.db2.gz XGYPEPLNSJPCNQ-AWEZNQCLSA-N 0 0 390.374 3.445 50 10 GGCARN