smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)o2)c(C)c1 ZINC000408692445 557709100 /nfs/dbraw/zinc/70/91/00/557709100.db2.gz MROBKJDHIUVZSQ-LDADJPATSA-N 0 1 422.437 3.446 40 10 HGCBMN O=C1NC(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(O)cc1O ZINC000408722404 557769634 /nfs/dbraw/zinc/76/96/34/557769634.db2.gz IGNDOQVRNLLANZ-VZUCSPMQSA-N 0 1 409.250 3.236 40 10 HGCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccc(Cl)c(Cl)c2)c1 ZINC000408806490 560642570 /nfs/dbraw/zinc/64/25/70/560642570.db2.gz DZNMPGLQHMQTQJ-UHFFFAOYSA-N 0 1 421.236 3.330 40 10 HGCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1cc(C)cc(C)c1 ZINC000408897791 560651540 /nfs/dbraw/zinc/65/15/40/560651540.db2.gz UAZKSMRHAHXHMU-UHFFFAOYSA-N 0 1 414.845 3.294 40 10 HGCBMN CN(C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408949305 560657222 /nfs/dbraw/zinc/65/72/22/560657222.db2.gz ARXAPOPWQSHSKE-HMMYKYKNSA-N 0 1 416.506 3.375 40 10 HGCBMN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c1O ZINC000102731325 560731678 /nfs/dbraw/zinc/73/16/78/560731678.db2.gz QTHGDONZKVGCNF-RZUBCFFCSA-N 0 1 416.433 3.452 40 10 HGCBMN COc1cccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000001186251 132241015 /nfs/dbraw/zinc/24/10/15/132241015.db2.gz ISMFLEZCVOEHIO-GDNBJRDFSA-N 0 1 417.284 3.289 40 10 HGCBMN CCOc1ccc(N2C(=O)/C(=C/N3CCCc4ccccc43)C(=O)NC2=S)cc1 ZINC000005511862 132306387 /nfs/dbraw/zinc/30/63/87/132306387.db2.gz DYUNZRLAFTWBDJ-NBVRZTHBSA-N 0 1 407.495 3.170 40 10 HGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1Cc1ccccc1F ZINC000408867168 560648552 /nfs/dbraw/zinc/64/85/52/560648552.db2.gz JEPBRYYFINQATL-UHFFFAOYSA-N 0 1 402.809 3.218 40 10 HGCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1Cc1ccccc1Cl ZINC000408876749 560649447 /nfs/dbraw/zinc/64/94/47/560649447.db2.gz NELJOFMTRQFWPS-UHFFFAOYSA-N 0 1 405.237 3.342 40 10 HGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1ccccc1C ZINC000408923791 560654849 /nfs/dbraw/zinc/65/48/49/560654849.db2.gz KCLGFMXWRCMGDC-UHFFFAOYSA-N 0 1 414.845 3.376 40 10 HGCBMN O=C1NC(=O)C(=Cc2cc(Cl)cc(Cl)c2OCc2ccc(F)cc2)C(=O)N1 ZINC000409044392 560669279 /nfs/dbraw/zinc/66/92/79/560669279.db2.gz BTJGBFULRUKWAV-UHFFFAOYSA-N 0 1 409.200 3.461 40 10 HGCBMN O=C1NC(=O)C(=Cc2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1 ZINC000409082728 560674019 /nfs/dbraw/zinc/67/40/19/560674019.db2.gz QUZMTNGIQTUUBN-UHFFFAOYSA-N 0 1 421.287 3.155 40 10 HGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c(OC)c1C ZINC000409137872 560682789 /nfs/dbraw/zinc/68/27/89/560682789.db2.gz WZTMCXQFEDWYIY-LFIBNONCSA-N 0 1 410.495 3.460 40 10 HGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1C[C@H]1CCCO1 ZINC000409198458 560690858 /nfs/dbraw/zinc/69/08/58/560690858.db2.gz AUYBGUAAIRLTBG-LSCADSNKSA-N 0 1 409.511 3.115 40 10 HGCBMN Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc(Br)o3)C(=O)NC2=S)c1 ZINC000409236976 560699330 /nfs/dbraw/zinc/69/93/30/560699330.db2.gz HLYBPOMDNLRHRE-XYOKQWHBSA-N 0 1 405.273 3.490 40 10 HGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c(OC)c1C ZINC000409241332 560702308 /nfs/dbraw/zinc/70/23/08/560702308.db2.gz RGOZVVUWQHSRFW-LFIBNONCSA-N 0 1 410.495 3.460 40 10 HGCBMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000113838500 560805376 /nfs/dbraw/zinc/80/53/76/560805376.db2.gz DIENCGAAAQJJCF-UHFFFAOYSA-N 0 1 421.236 3.330 40 10 HGCBMN Cc1ccc(N2NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)C2=O)cc1C ZINC000013562082 560815875 /nfs/dbraw/zinc/81/58/75/560815875.db2.gz QNPXYRSKQKEITE-NSIKDUERSA-N 0 1 415.243 3.256 40 10 HGCBMN COc1ccc(N2CCN(C[C@@H](O)CO[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)CC2)cc1 ZINC000056903214 568488887 /nfs/dbraw/zinc/48/88/87/568488887.db2.gz WEAXTKZCSPKKGW-YWWGLXIYSA-N 0 1 402.579 3.410 40 10 HGCBMN Cc1ccc(N2CCC(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)CC2)cc1 ZINC000219867310 568499534 /nfs/dbraw/zinc/49/95/34/568499534.db2.gz LLMQCQBRNXTYCJ-UHFFFAOYSA-N 0 1 406.574 3.280 40 10 HGCBMN C[C@H](Oc1cccc2c1CCCC2)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000225293925 568628461 /nfs/dbraw/zinc/62/84/61/568628461.db2.gz VBAUOMPZLVCHOK-IBGZPJMESA-N 0 1 407.558 3.401 40 10 HGCBMN COC(=O)c1cccc(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)c1C ZINC000225776575 568673591 /nfs/dbraw/zinc/67/35/91/568673591.db2.gz BSKWPFPMUBEIAA-UHFFFAOYSA-N 0 1 412.559 3.020 40 10 HGCBMN Cc1ccc(COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000059305941 568705072 /nfs/dbraw/zinc/70/50/72/568705072.db2.gz UXMCVUGDXBESFC-UHFFFAOYSA-N 0 1 415.243 3.086 40 10 HGCBMN COc1ccc(N2CCN(C[C@@H](O)COc3ccccc3Br)CC2)cc1 ZINC000026781829 569047359 /nfs/dbraw/zinc/04/73/59/569047359.db2.gz ANHLVIDTQKYXNV-QGZVFWFLSA-N 0 1 421.335 3.020 40 10 HGCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNc1ccc(Br)cc1Cl ZINC000110146252 569353687 /nfs/dbraw/zinc/35/36/87/569353687.db2.gz UPRYDYMDZPHTKZ-XFFZJAGNSA-N 0 1 424.638 3.270 40 10 HGCBMN C#CCOc1c(CC=C)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OCC ZINC000107792410 569361135 /nfs/dbraw/zinc/36/11/35/569361135.db2.gz YBKXHHOAEQCDKG-HKWRFOASSA-N 0 1 402.450 3.287 40 10 HGCBMN Nc1ccc(S(=O)(=O)Nc2nccs2)cc1/N=N\c1ccccc1[N+](=O)[O-] ZINC000084460235 571305813 /nfs/dbraw/zinc/30/58/13/571305813.db2.gz JJVRPICUGFLOHL-HNENSFHCSA-N 0 1 404.433 3.850 40 10 HGCBMN CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3ccc(Br)cc3)C2=O)cc1 ZINC000001193156 557237042 /nfs/dbraw/zinc/23/70/42/557237042.db2.gz IMQCSEYDCJTRHM-LFIBNONCSA-N 0 1 415.243 3.087 40 10 HGCBMN COc1cc(C)c(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000408549629 557396330 /nfs/dbraw/zinc/39/63/30/557396330.db2.gz VXXCJIYFEFWPGN-OQLLNIDSSA-N 0 1 416.886 3.497 40 10 HGCBMN COc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(F)c(Cl)c2)C1=O ZINC000408551174 557422660 /nfs/dbraw/zinc/42/26/60/557422660.db2.gz LXOZMJYWBVNSBP-LUAWRHEFSA-N 0 1 405.838 3.231 40 10 HGCBMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000408805623 560643336 /nfs/dbraw/zinc/64/33/36/560643336.db2.gz BCJMBHBDUMOECH-UHFFFAOYSA-N 0 1 414.845 3.376 40 10 HGCBMN O=C1NC(=O)C(=Cc2cn(Cc3ccc(Br)cc3)c3ccccc23)C(=O)N1 ZINC000408863799 560648234 /nfs/dbraw/zinc/64/82/34/560648234.db2.gz QDLGFYVNBMOXKH-UHFFFAOYSA-N 0 1 424.254 3.202 40 10 HGCBMN CCOc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccccc3CC)C1=O)OCO2 ZINC000409089981 560675199 /nfs/dbraw/zinc/67/51/99/560675199.db2.gz POBRMGVOSLZPBQ-DHDCSXOGSA-N 0 1 424.478 3.208 40 10 HGCBMN CCOc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccc(C)cc3C)C1=O)OCO2 ZINC000409101814 560677311 /nfs/dbraw/zinc/67/73/11/560677311.db2.gz YXHYCAOZQXCOJV-NVNXTCNLSA-N 0 1 424.478 3.262 40 10 HGCBMN CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Cl)c1OC ZINC000409374330 560717042 /nfs/dbraw/zinc/71/70/42/560717042.db2.gz MNTNYUJYCZFYMQ-NTUHNPAUSA-N 0 1 404.806 3.002 40 10 HGCBMN COc1ccc(N2CCN(C[C@@H](O)CO[C@@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)CC2)cc1 ZINC000056903215 568488895 /nfs/dbraw/zinc/48/88/95/568488895.db2.gz WEAXTKZCSPKKGW-WKKBNRPRSA-N 0 1 402.579 3.410 40 10 HGCBMN CN1CCN(c2ccc(CNC(=S)Nc3ccc(N4CCCC4=O)cc3)cc2)CC1 ZINC000225776957 568673823 /nfs/dbraw/zinc/67/38/23/568673823.db2.gz GMWYSUBILSCTKG-UHFFFAOYSA-N 0 1 423.586 3.052 40 10 HGCBMN CN1CCN(c2ccc(CNC(=O)COc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000225814699 568677020 /nfs/dbraw/zinc/67/70/20/568677020.db2.gz VLBYSPZYIUQVCB-UHFFFAOYSA-N 0 1 407.436 3.152 40 10 HGCBMN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c1O ZINC000018020595 569383018 /nfs/dbraw/zinc/38/30/18/569383018.db2.gz QTHGDONZKVGCNF-ONTIZHBOSA-N 0 1 416.433 3.452 40 10 HGCBMN COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000015010448 558699906 /nfs/dbraw/zinc/69/99/06/558699906.db2.gz JDKRDDMCWLFWQA-DHDCSXOGSA-N 0 1 402.859 3.189 40 10 HGCBMN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c1O ZINC000101057769 558825977 /nfs/dbraw/zinc/82/59/77/558825977.db2.gz QTHGDONZKVGCNF-URVUXULASA-N 0 1 416.433 3.452 40 10 HGCBMN O[C@@H](COc1cccc2ccccc21)CN1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000054306943 558867356 /nfs/dbraw/zinc/86/73/56/558867356.db2.gz LLABWSMYZWABHW-HXUWFJFHSA-N 0 1 406.482 3.130 40 10 HGCBMN CCOc1cccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)c1O ZINC000072393259 558972810 /nfs/dbraw/zinc/97/28/10/558972810.db2.gz NWKHXKPSCFZPPY-MRXNPFEDSA-N 0 1 406.486 3.316 40 10 HGCBMN CCOc1cccc(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)c1O ZINC000072393259 558972812 /nfs/dbraw/zinc/97/28/12/558972812.db2.gz NWKHXKPSCFZPPY-MRXNPFEDSA-N 0 1 406.486 3.316 40 10 HGCBMN COc1cc(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408884098 560649732 /nfs/dbraw/zinc/64/97/32/560649732.db2.gz SPYKSIJTIVSSPY-DHDCSXOGSA-N 0 1 417.284 3.289 40 10 HGCBMN Cc1ccc(N2NC(=O)/C(=C\c3cc4c(cc3Br)OCO4)C2=O)cc1C ZINC000000824577 560725949 /nfs/dbraw/zinc/72/59/49/560725949.db2.gz QNPXYRSKQKEITE-MKMNVTDBSA-N 0 1 415.243 3.256 40 10 HGCBMN C[C@@H](Oc1cccc2c1CCCC2)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000225293890 568628398 /nfs/dbraw/zinc/62/83/98/568628398.db2.gz VBAUOMPZLVCHOK-LJQANCHMSA-N 0 1 407.558 3.401 40 10 HGCBMN O=C1NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2Sc2cccc3cccnc32)C(=O)N1 ZINC000059488616 568707853 /nfs/dbraw/zinc/70/78/53/568707853.db2.gz IMZRGKGAZNAOGL-UHFFFAOYSA-N 0 1 420.406 3.044 40 10 HGCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1cc2c(cc1Cl)OCO2 ZINC000005771377 568935878 /nfs/dbraw/zinc/93/58/78/568935878.db2.gz WEPAJJYHHLMMHV-YHYXMXQVSA-N 0 1 404.806 3.039 40 10 HGCBMN CC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1 ZINC000109306586 569353723 /nfs/dbraw/zinc/35/37/23/569353723.db2.gz LZRNCFSRCYZSBD-ZROIWOOFSA-N 0 1 417.849 3.425 40 10 HGCBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cccc(OCc2ccc3c(c2)OCO3)c1 ZINC000033656237 569360379 /nfs/dbraw/zinc/36/03/79/569360379.db2.gz DSXBSQIJQYDBFR-NDENLUEZSA-N 0 1 414.417 3.456 40 10 HGCBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OCC)c1OC(C)=O ZINC000034702619 569360691 /nfs/dbraw/zinc/36/06/91/569360691.db2.gz OETZESGTHNFNKZ-UYRXBGFRSA-N 0 1 406.438 3.201 40 10 HGCBMN COc1cc(N2CCCCC2)c(OC)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000108240077 569361219 /nfs/dbraw/zinc/36/12/19/569361219.db2.gz GVIULXJUJFEJGT-AQTBWJFISA-N 0 1 407.470 3.156 40 10 HGCBMN COc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)c(O)c1 ZINC000035425803 291239792 /nfs/dbraw/zinc/23/97/92/291239792.db2.gz CUMVEEYFBBLEBG-SFHVURJKSA-N 0 1 418.457 3.369 40 10 biogenic,in-vitro HGCBMN O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc([N+](=O)[O-])cc1O ZINC000009444388 557843336 /nfs/dbraw/zinc/84/33/36/557843336.db2.gz IBZRRPKCGZJMOZ-NTUHNPAUSA-N 0 1 421.481 3.202 40 10 HGCBMN COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c1OC ZINC000409222921 560698921 /nfs/dbraw/zinc/69/89/21/560698921.db2.gz YERNMCRDEKYBED-NTEUORMPSA-N 0 1 416.886 3.497 40 10 HGCBMN CC(=O)Nc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1 ZINC000409327090 560709613 /nfs/dbraw/zinc/70/96/13/560709613.db2.gz HTQNMQYVOSCCKJ-ZROIWOOFSA-N 0 1 403.510 3.253 40 10 HGCBMN CCc1ccc(N2C(=O)/C(=C/c3cc4c(cc3Cl)OCO4)C(=O)NC2=S)cc1 ZINC000409376025 560716358 /nfs/dbraw/zinc/71/63/58/560716358.db2.gz SKAASEHETXRABD-VGOFMYFVSA-N 0 1 414.870 3.462 40 10 HGCBMN CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl ZINC000107974822 569361195 /nfs/dbraw/zinc/36/11/95/569361195.db2.gz JYPLHTSXLKNZDT-YYTPVVGHSA-N 0 1 414.845 3.132 40 10 HGCBMN COc1ccc(N2C(=O)/C(=C/c3c(C)n(C)c4ccccc34)C(=O)NC2=S)cc1 ZINC000408806651 560642573 /nfs/dbraw/zinc/64/25/73/560642573.db2.gz ARXRBYMXXFDEOT-LDADJPATSA-N 0 1 405.479 3.327 40 10 HGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1C[C@@H]1CCCO1 ZINC000409198455 560690864 /nfs/dbraw/zinc/69/08/64/560690864.db2.gz AUYBGUAAIRLTBG-LPGQDOADSA-N 0 1 409.511 3.115 40 10 HGCBMN CN(C)c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)o1 ZINC000409229532 560698520 /nfs/dbraw/zinc/69/85/20/560698520.db2.gz QQNKQHQZKMCQOS-UKTHLTGXSA-N 0 1 409.389 3.196 40 10 HGCBMN CCOc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(Cl)c1OCC ZINC000409371008 560716837 /nfs/dbraw/zinc/71/68/37/560716837.db2.gz AEVZLFWPCTXSAW-RIYZIHGNSA-N 0 1 418.833 3.392 40 10 HGCBMN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/C=C/c1ccccc1 ZINC000003068626 568853462 /nfs/dbraw/zinc/85/34/62/568853462.db2.gz VAPBSFMWCBBLOR-LHQXNBGVSA-N 0 1 416.218 3.309 40 10 HGCBMN O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNCCCc1ccccc1 ZINC000408552705 557441715 /nfs/dbraw/zinc/44/17/15/557441715.db2.gz UTRGAOGXUBZHMK-QINSGFPZSA-N 0 1 417.893 3.333 40 10 HGCBMN Cc1cc(O)c(S(=O)(=O)c2ccccc2)cc1NS(=O)(=O)c1ccccc1 ZINC000096300974 559109009 /nfs/dbraw/zinc/10/90/09/559109009.db2.gz OKEJHBIOFWQNMW-UHFFFAOYSA-N 0 1 403.481 3.334 40 10 HGCBMN COc1ccc(N2C(=O)/C(=C/c3c[nH]c4ccccc34)C(=O)NC2=S)c(OC)c1 ZINC000409102131 560677256 /nfs/dbraw/zinc/67/72/56/560677256.db2.gz ZZOWHJLCYGRJKQ-OQLLNIDSSA-N 0 1 407.451 3.016 40 10 HGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccccn1 ZINC000409243873 560702881 /nfs/dbraw/zinc/70/28/81/560702881.db2.gz VQZLCAVXSFIHAR-QGOAFFKASA-N 0 1 402.479 3.320 40 10 HGCBMN CCOc1cc(Br)c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000409405398 560722107 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423.903 3.128 40 10 HGCBMN O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)/C1=C/[C@@H]1C[C@H]2CCC[N@@H+]3CCC[C@@H](C1)[C@H]23 ZINC000257173432 568775903 /nfs/dbraw/zinc/77/59/03/568775903.db2.gz NBLCIDCCOFANIS-DJWPHVQDSA-N 0 1 421.541 3.135 40 10 HGCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1OC ZINC000033749423 569360470 /nfs/dbraw/zinc/36/04/70/569360470.db2.gz AUSBZZJEJFIMIA-ZROIWOOFSA-N 0 1 417.259 3.318 40 10 HGCBMN COc1ccc(C(=O)Oc2ccccc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000033787615 569360476 /nfs/dbraw/zinc/36/04/76/569360476.db2.gz KWUPDHFONSXBSC-HMMYKYKNSA-N 0 1 414.417 3.376 40 10 HGCBMN CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000035084764 557299214 /nfs/dbraw/zinc/29/92/14/557299214.db2.gz OUVKQKOAGNBQTP-IGWPVBGESA-N 0 1 414.845 3.132 40 10 HGCBMN CCC(=O)N1CCCc2cc([C@H](O)CN3CCN(c4ccc(OC)cc4)CC3)ccc21 ZINC000019498890 558897301 /nfs/dbraw/zinc/89/73/01/558897301.db2.gz WORWSOCMCNIKBX-XMMPIXPASA-N 0 1 423.557 3.240 40 10 HGCBMN 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ZINC000409245314 560701277 /nfs/dbraw/zinc/70/12/77/560701277.db2.gz QSIAYXZUXNRGJD-FMIVXFBMSA-N 0 1 402.859 3.276 40 10 HGCBMN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1[N+](=O)[O-] ZINC000409339745 560710990 /nfs/dbraw/zinc/71/09/90/560710990.db2.gz XQGMQAVUSKWLHY-MDWZMJQESA-N 0 1 421.481 3.211 40 10 HGCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OC ZINC000409405393 560722115 /nfs/dbraw/zinc/72/21/15/560722115.db2.gz GWRCGWWBXVTPAT-ZROIWOOFSA-N 0 1 417.259 3.318 40 10 HGCBMN Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)cc2)n1 ZINC000225294068 568628474 /nfs/dbraw/zinc/62/84/74/568628474.db2.gz BLAJVAZYAUNHRJ-UHFFFAOYSA-N 0 1 417.557 3.230 40 10 HGCBMN C[C@H](N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)OCO3)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000006467875 557703936 /nfs/dbraw/zinc/70/39/36/557703936.db2.gz NSCHVNBDITVXRJ-QOWWFBLISA-N 0 1 422.481 3.482 40 10 HGCBMN Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccccc2O)C(=O)NC1=S ZINC000408743072 557809070 /nfs/dbraw/zinc/80/90/70/557809070.db2.gz UMQHTUJWISSUAX-UKTHLTGXSA-N 0 1 417.284 3.294 40 10 HGCBMN CN(C)c1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000015013878 558701216 /nfs/dbraw/zinc/70/12/16/558701216.db2.gz IAYKRFYGTQIKGO-HKWRFOASSA-N 0 1 406.486 3.338 40 10 HGCBMN O=C1NC(=O)C(=Cc2cc(Cl)c(OCc3ccccc3F)c(Cl)c2)C(=O)N1 ZINC000409048814 560669789 /nfs/dbraw/zinc/66/97/89/560669789.db2.gz UDZDKEYIDUHZBL-UHFFFAOYSA-N 0 1 409.200 3.461 40 10 HGCBMN O=C1NC(=O)C(=Cc2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)C(=O)N1 ZINC000409089845 560675196 /nfs/dbraw/zinc/67/51/96/560675196.db2.gz KQCJTGGNYOFFPK-UHFFFAOYSA-N 0 1 421.287 3.155 40 10 HGCBMN Cc1ccc(N2C(=O)/C(=C/c3ccc(Br)o3)C(=O)NC2=S)c(C)c1 ZINC000409131905 560680542 /nfs/dbraw/zinc/68/05/42/560680542.db2.gz PNRQTHSRVZOYDL-XYOKQWHBSA-N 0 1 405.273 3.490 40 10 HGCBMN COc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccc(F)cc2)C(=O)NC1=S ZINC000409167770 560686365 /nfs/dbraw/zinc/68/63/65/560686365.db2.gz MZFFSMQJRBHLCU-GHRIWEEISA-N 0 1 421.453 3.456 40 10 HGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c(OC)c1 ZINC000409251033 560702036 /nfs/dbraw/zinc/70/20/36/560702036.db2.gz ZOHJFDDFWCFLRO-OVCLIPMQSA-N 0 1 416.886 3.497 40 10 HGCBMN CCc1ccc(N2C(=O)/C(=C/c3cc(C)n(CCOC)c3C)C(=O)NC2=S)cc1 ZINC000409379331 560718461 /nfs/dbraw/zinc/71/84/61/560718461.db2.gz WEYRKKMCXYNDQN-CPNJWEJPSA-N 0 1 411.527 3.145 40 10 HGCBMN COc1ccc2ccc(OC)c(/C=C3\C(=O)NC(=O)N(Cc4ccco4)C3=O)c2c1 ZINC000006182389 560739954 /nfs/dbraw/zinc/73/99/54/560739954.db2.gz MQIULPGRWDAQAW-WOJGMQOQSA-N 0 1 406.394 3.112 40 10 HGCBMN COc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1[N+](=O)[O-] ZINC000059135894 568701164 /nfs/dbraw/zinc/70/11/64/568701164.db2.gz WBOSZYGRQDKAMH-DHZHZOJOSA-N 0 1 401.375 3.414 40 10 HGCBMN CN(C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)C[C@H]2CCCCO2)C1)c1ccccc1 ZINC000257286058 568800196 /nfs/dbraw/zinc/80/01/96/568800196.db2.gz PKAODSUNAMEZDW-PKOBYXMFSA-N 0 1 410.518 3.352 40 10 HGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1O ZINC000220975347 569282203 /nfs/dbraw/zinc/28/22/03/569282203.db2.gz QNJJEJVEEZCNIW-NTUHNPAUSA-N 0 1 422.384 3.251 40 10 HGCBMN Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C(N)=O)cc4)o3)C2=O)cc1Cl ZINC000032099664 524988514 /nfs/dbraw/zinc/98/85/14/524988514.db2.gz AMLRBDUBDKTCLS-BOPFTXTBSA-N 0 1 421.840 3.469 40 10 HGCBMN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000408850745 560647189 /nfs/dbraw/zinc/64/71/89/560647189.db2.gz DPERVHGZRDZURU-SOFGYWHQSA-N 0 1 412.210 3.326 40 10 HGCBMN O=C1NC(=O)C(=Cc2cc(Cl)c(OCc3ccc(F)cc3)c(Cl)c2)C(=O)N1 ZINC000409044156 560669286 /nfs/dbraw/zinc/66/92/86/560669286.db2.gz BBEQEPBEDSDLBC-UHFFFAOYSA-N 0 1 409.200 3.461 40 10 HGCBMN O=C1NC(=O)C(=Cc2cc(Cl)cc(Cl)c2OCc2cccc(F)c2)C(=O)N1 ZINC000409046243 560669405 /nfs/dbraw/zinc/66/94/05/560669405.db2.gz JSEAJPFLBUMAJA-UHFFFAOYSA-N 0 1 409.200 3.461 40 10 HGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000409239861 560699765 /nfs/dbraw/zinc/69/97/65/560699765.db2.gz RCYVLCURECOXMC-RIYZIHGNSA-N 0 1 416.886 3.497 40 10 HGCBMN COc1ccc(N2CCN(C[C@@H](O)CO[C@@H]3C[C@@H]4CC[C@@]3(C)C4(C)C)CC2)cc1 ZINC000009970727 568939744 /nfs/dbraw/zinc/93/97/44/568939744.db2.gz NFQDBPNUWFYENN-WKKBNRPRSA-N 0 1 402.579 3.410 40 10 HGCBMN C[C@H](NC=C1C(=O)NC(=S)N(c2ccc(F)c(Cl)c2)C1=O)c1ccccc1 ZINC000108894218 569353658 /nfs/dbraw/zinc/35/36/58/569353658.db2.gz FDGQBVGCGWNJLZ-HKLRHMNMSA-N 0 1 403.866 3.462 40 10 HGCBMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(Br)c1 ZINC000006240864 132309761 /nfs/dbraw/zinc/30/97/61/132309761.db2.gz ITZRXAJGCIEESX-ZROIWOOFSA-N 0 1 405.248 3.420 40 10 HGCBMN O=C1NC(=S)N(c2cccc3ccccc32)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000008382061 132329887 /nfs/dbraw/zinc/32/98/87/132329887.db2.gz SXFPRGUWERRIIZ-MHWRWJLKSA-N 0 1 402.431 3.400 40 10 HGCBMN CN(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1 ZINC000408551553 557423261 /nfs/dbraw/zinc/42/32/61/557423261.db2.gz NIIUSFMIKPQSBK-UVTDQMKNSA-N 0 1 418.881 3.289 40 10 HGCBMN CC(C)OC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl ZINC000035154396 557472621 /nfs/dbraw/zinc/47/26/21/557472621.db2.gz CREFOICUWQQDBY-YBEGLDIGSA-N 0 1 414.845 3.132 40 10 HGCBMN CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000015013397 558701259 /nfs/dbraw/zinc/70/12/59/558701259.db2.gz MZHGNVIMDHHLCS-KAMYIIQDSA-N 0 1 414.458 3.454 40 10 HGCBMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000016282362 558783344 /nfs/dbraw/zinc/78/33/44/558783344.db2.gz APVXFOGBPIKJNN-NVNXTCNLSA-N 0 1 421.238 3.187 40 10 HGCBMN CC1=NC(=O)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC(F)(F)C(F)(F)F ZINC000000863158 559291327 /nfs/dbraw/zinc/29/13/27/559291327.db2.gz XLFUSLOQQJDCKB-CYBMUJFWSA-N 0 1 407.339 3.121 40 10 HGCBMN O=C1NC(=O)C(=Cc2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc32)C(=O)N1 ZINC000408818973 560644959 /nfs/dbraw/zinc/64/49/59/560644959.db2.gz ZEJFFONKTHTTEP-UHFFFAOYSA-N 0 1 417.377 3.076 40 10 HGCBMN Cc1cc(C)cc(Cc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Br)c1 ZINC000408876752 560649491 /nfs/dbraw/zinc/64/94/91/560649491.db2.gz NFCNEQRAAACKNF-UHFFFAOYSA-N 0 1 413.271 3.406 40 10 HGCBMN COc1ccc(N2C(=O)/C(=C/c3ccc(Cl)s3)C(=O)NC2=S)c(OC)c1 ZINC000409106016 560678480 /nfs/dbraw/zinc/67/84/80/560678480.db2.gz MBMMCQMJFDYQML-DHZHZOJOSA-N 0 1 408.888 3.250 40 10 HGCBMN CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccccc3OC)C2=O)cc1OC ZINC000409146802 560684772 /nfs/dbraw/zinc/68/47/72/560684772.db2.gz KVXARFBDPRRGHD-GHRIWEEISA-N 0 1 424.453 3.155 40 10 HGCBMN CCCOc1ccc(CN2C(=O)NC(=O)/C(=C/c3cccc(O)c3)C2=O)cc1OCC ZINC000409190678 560689275 /nfs/dbraw/zinc/68/92/75/560689275.db2.gz POINLSDTWZUCIT-PDGQHHTCSA-N 0 1 424.453 3.242 40 10 HGCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1OC(=O)c1ccco1 ZINC000409410000 560721228 /nfs/dbraw/zinc/72/12/28/560721228.db2.gz SJVSKRYSNHZJOU-LGMDPLHJSA-N 0 1 418.405 3.359 40 10 HGCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000059135766 568701120 /nfs/dbraw/zinc/70/11/20/568701120.db2.gz DBYINDADSORBRG-YHYXMXQVSA-N 0 1 415.358 3.134 40 10 HGCBMN COc1cc(N2CCOCC2)c(OC)cc1CN1CCN(C)C[C@@H]1c1ccccc1 ZINC000019664407 569345787 /nfs/dbraw/zinc/34/57/87/569345787.db2.gz GSLRIZBNABXRCW-JOCHJYFZSA-N 0 1 411.546 3.029 40 10 HGCBMN COc1ccc(OC)c(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)c1 ZINC000017090896 558819602 /nfs/dbraw/zinc/81/96/02/558819602.db2.gz ASMXXGAAHJTTBA-UVTDQMKNSA-N 0 1 416.886 3.497 40 10 HGCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2c(C)ccc3ccccc32)c1 ZINC000408804495 560643081 /nfs/dbraw/zinc/64/30/81/560643081.db2.gz XXNJMZXJZAMMGZ-UHFFFAOYSA-N 0 1 416.433 3.485 40 10 HGCBMN Cc1cccc(COc2ccc(Br)cc2C=C2C(=O)NC(=O)NC2=O)c1 ZINC000408804563 560643218 /nfs/dbraw/zinc/64/32/18/560643218.db2.gz AWGXNVAJBFSXBD-UHFFFAOYSA-N 0 1 415.243 3.086 40 10 HGCBMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(O)c(Br)c1 ZINC000408918248 560654444 /nfs/dbraw/zinc/65/44/44/560654444.db2.gz IADOSOQDIUPMKB-GHXNOFRVSA-N 0 1 421.247 3.125 40 10 HGCBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(Cl)c1OC ZINC000409251912 560703528 /nfs/dbraw/zinc/70/35/28/560703528.db2.gz QZXWSQCFHNZDPC-MDWZMJQESA-N 0 1 416.886 3.497 40 10 HGCBMN COc1cccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)c1OC ZINC000409330054 560710211 /nfs/dbraw/zinc/71/02/11/560710211.db2.gz JFOQTCJBEMIBHL-UKTHLTGXSA-N 0 1 406.510 3.312 40 10 HGCBMN CC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1 ZINC000109308636 569353679 /nfs/dbraw/zinc/35/36/79/569353679.db2.gz JONCCYYEKOMUQA-ZROIWOOFSA-N 0 1 417.849 3.425 40 10 HGCBMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000006526622 132311517 /nfs/dbraw/zinc/31/15/17/132311517.db2.gz GNVXUYWHOOZUMC-ZROIWOOFSA-N 0 1 405.248 3.420 40 10 HGCBMN Cc1ccccc1N1C(=O)/C(=C\c2cccn2-c2ccc(O)cc2)C(=O)NC1=S ZINC000009263219 132337760 /nfs/dbraw/zinc/33/77/60/132337760.db2.gz LSQBOUDNELFZOU-AQTBWJFISA-N 0 1 403.463 3.323 40 10 HGCBMN COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000032099489 521924357 /nfs/dbraw/zinc/92/43/57/521924357.db2.gz FDZMBBHZNBOTLX-PDGQHHTCSA-N 0 1 406.369 3.334 40 10 HGCBMN COC(=O)[C@@H](C)Oc1ccc2ccccc2c1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000035332309 557692860 /nfs/dbraw/zinc/69/28/60/557692860.db2.gz UQLYHVUJNAIFMU-KWPCUBQOSA-N 0 1 416.433 3.242 40 10 HGCBMN CCOc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)C(=O)NC2=S)cc1 ZINC000408778553 560640806 /nfs/dbraw/zinc/64/08/06/560640806.db2.gz HCFJLIVOZJNSCA-NTEUORMPSA-N 0 1 402.859 3.276 40 10 HGCBMN CCn1cccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2C)C1=O ZINC000408940573 560656221 /nfs/dbraw/zinc/65/62/21/560656221.db2.gz VAXAHZJKMCGTDW-GXDHUFHOSA-N 0 1 418.316 3.410 40 10 HGCBMN COc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc([N+](=O)[O-])c1O ZINC000409207208 560691347 /nfs/dbraw/zinc/69/13/47/560691347.db2.gz QLSVHESSPKFIKA-RIYZIHGNSA-N 0 1 405.457 3.265 40 10 HGCBMN COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c1OC ZINC000409241684 560702440 /nfs/dbraw/zinc/70/24/40/560702440.db2.gz SXMOKBYQJOCSOF-ZRDIBKRKSA-N 0 1 402.859 3.189 40 10 HGCBMN COc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC ZINC000409327453 560709583 /nfs/dbraw/zinc/70/95/83/560709583.db2.gz JXGXAYHNXRSEQQ-NTEUORMPSA-N 0 1 406.510 3.312 40 10 HGCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1cc2c(cc1Cl)OCO2 ZINC000208468858 560847933 /nfs/dbraw/zinc/84/79/33/560847933.db2.gz WEPAJJYHHLMMHV-BJMVGYQFSA-N 0 1 404.806 3.039 40 10 HGCBMN Cc1cc(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc(C)c1Cl ZINC000217011031 568470131 /nfs/dbraw/zinc/47/01/31/568470131.db2.gz GZKLFEHRQHSGOO-UHFFFAOYSA-N 0 1 401.938 3.404 40 10 HGCBMN O=C(COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1)Nc1ccccc1 ZINC000034794787 569360632 /nfs/dbraw/zinc/36/06/32/569360632.db2.gz AYMPRXYVBWJLAL-QNGOZBTKSA-N 0 1 413.433 3.166 40 10 HGCBMN CC(C)OC(=O)COc1ccc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000034869840 557031171 /nfs/dbraw/zinc/03/11/71/557031171.db2.gz DWLSOZMROSPKLN-BOPFTXTBSA-N 0 1 414.845 3.132 40 10 HGCBMN C[C@@H](N1C(=O)NC(=O)/C(=C\c2ccc3c(c2)OCO3)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000006468810 557704034 /nfs/dbraw/zinc/70/40/34/557704034.db2.gz NSCHVNBDITVXRJ-PTLRHXRUSA-N 0 1 422.481 3.482 40 10 HGCBMN O=C1NC(=S)N(c2cccc(F)c2)C(=O)/C1=C/c1cccn1-c1ccc(O)cc1 ZINC000409019058 560667302 /nfs/dbraw/zinc/66/73/02/560667302.db2.gz XTNAIXDYWIFHEO-LDADJPATSA-N 0 1 407.426 3.153 40 10 HGCBMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C\c1c[nH]c2ccc(Br)cc12 ZINC000409195582 560690260 /nfs/dbraw/zinc/69/02/60/560690260.db2.gz RBGVPTARZNHEAN-AUWJEWJLSA-N 0 1 402.248 3.335 40 10 HGCBMN COCCOc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)c2ccccc12 ZINC000409206191 560694334 /nfs/dbraw/zinc/69/43/34/560694334.db2.gz VVNQCXZUHAEPJQ-RGEXLXHISA-N 0 1 408.454 3.269 40 10 HGCBMN CCCCCCN1C(=O)NC(=O)/C(=C\c2cc(Br)ccc2OC)C1=O ZINC000059417338 568705721 /nfs/dbraw/zinc/70/57/21/568705721.db2.gz VNTJCVLCCQKAPE-SDNWHVSQSA-N 0 1 409.280 3.500 40 10 HGCBMN CN(C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)C[C@@H]2CCCCO2)C1)c1ccccc1 ZINC000257286055 568800177 /nfs/dbraw/zinc/80/01/77/568800177.db2.gz PKAODSUNAMEZDW-HKUYNNGSSA-N 0 1 410.518 3.352 40 10 HGCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000107758436 569352953 /nfs/dbraw/zinc/35/29/53/569352953.db2.gz FUJJXUMLIPYVPI-GDNBJRDFSA-N 0 1 407.338 3.110 40 10 HGCBMN COC(=O)c1ccc(C)c(-c2ccc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)o2)c1 ZINC000408692406 557709134 /nfs/dbraw/zinc/70/91/34/557709134.db2.gz LVUVGZFMQCUHED-LDADJPATSA-N 0 1 422.437 3.446 40 10 HGCBMN COc1ccccc1/C=C1/C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000016228330 559078593 /nfs/dbraw/zinc/07/85/93/559078593.db2.gz HLRFRYYKQBOUQB-UVTDQMKNSA-N 0 1 417.284 3.289 40 10 HGCBMN COc1ccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccccc4O)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514288402 560034974 /nfs/dbraw/zinc/03/49/74/560034974.db2.gz CRPDPOPXDWPWKX-RDJZCZTQSA-N 0 1 409.486 3.433 40 10 biogenic,in-vitro HGCBMN COc1ccc2nc(C[C@H]3C[N@H+](Cc4ccccc4O)CC[C@H]3CC(=O)[O-])[nH]c2c1 ZINC000514288402 560034976 /nfs/dbraw/zinc/03/49/76/560034976.db2.gz CRPDPOPXDWPWKX-RDJZCZTQSA-N 0 1 409.486 3.433 40 10 biogenic,in-vitro HGCBMN COc1ccc2nc(C[C@H]3C[N@@H+](Cc4ccccc4O)CC[C@H]3CC(=O)[O-])[nH]c2c1 ZINC000514288402 560034977 /nfs/dbraw/zinc/03/49/77/560034977.db2.gz CRPDPOPXDWPWKX-RDJZCZTQSA-N 0 1 409.486 3.433 40 10 biogenic,in-vitro HGCBMN COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(OCc2ccc(Cl)cc2Cl)c1 ZINC000408810469 560644011 /nfs/dbraw/zinc/64/40/11/560644011.db2.gz JWWLLYXEEDNIHH-UHFFFAOYSA-N 0 1 421.236 3.330 40 10 HGCBMN CCOc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3ccc(CC)cc3)C1=O)OCO2 ZINC000409093646 560674584 /nfs/dbraw/zinc/67/45/84/560674584.db2.gz AXMYESZZUOHBOJ-SXGWCWSVSA-N 0 1 424.478 3.208 40 10 HGCBMN COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(OC)c1C ZINC000409221571 560698801 /nfs/dbraw/zinc/69/88/01/560698801.db2.gz SDCAUOVITQODHL-JLHYYAGUSA-N 0 1 416.886 3.497 40 10 HGCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 ZINC000409099375 568417611 /nfs/dbraw/zinc/41/76/11/568417611.db2.gz QTOOTYTWMSQIPY-SDNWHVSQSA-N 0 1 413.449 3.396 40 10 HGCBMN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1O ZINC000033321744 568696895 /nfs/dbraw/zinc/69/68/95/568696895.db2.gz KJCSBHOKDDZHHZ-JYRVWZFOSA-N 0 1 403.232 3.015 40 10 HGCBMN O=C(COc1ccccc1/C=C1/C(=O)NN(c2ccccc2)C1=O)Nc1ccccc1 ZINC000033827186 569360440 /nfs/dbraw/zinc/36/04/40/569360440.db2.gz UBAAUCDCEDWOSI-HKWRFOASSA-N 0 1 413.433 3.166 40 10 HGCBMN CCc1nnc(N=Cc2c(C)[nH]n(-c3ccc(Br)cc3C)c2=O)s1 ZINC000408533131 571310090 /nfs/dbraw/zinc/31/00/90/571310090.db2.gz ODLGRICMXQUKFI-WQLSENKSSA-N 0 1 406.309 3.890 40 10 HGCBMN Cc1cc([N+](=O)[O-])ccc1/C=C1/C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000006188954 132309520 /nfs/dbraw/zinc/30/95/20/132309520.db2.gz VXZYNUIZZJFLNH-DHDCSXOGSA-N 0 1 401.831 3.388 40 10 HGCBMN Cc1cc(C)c2[nH]c(=O)c(/C=C3/C(=O)NC(=O)N([C@@H](C)c4ccccc4)C3=O)cc2c1 ZINC000041074055 524341072 /nfs/dbraw/zinc/34/10/72/524341072.db2.gz JYQANPRKARRRBA-CCRNYGKSSA-N 0 1 415.449 3.368 40 10 HGCBMN COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)NC(=O)N(C4CCCC4)C3=O)o2)c1C ZINC000408692870 557706489 /nfs/dbraw/zinc/70/64/89/557706489.db2.gz XHELTWIWAOMGDT-LDADJPATSA-N 0 1 422.437 3.446 40 10 HGCBMN COc1cc(N(C)C)ccc1/C=C1\C(=O)NC(=S)N(c2cccc(Cl)c2)C1=O ZINC000408723577 557772960 /nfs/dbraw/zinc/77/29/60/557772960.db2.gz WYOMUJKRKKQNRU-CXUHLZMHSA-N 0 1 415.902 3.246 40 10 HGCBMN COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(Cl)c3)C(=O)NC2=S)cc1 ZINC000408788258 560641838 /nfs/dbraw/zinc/64/18/38/560641838.db2.gz DEUPSCLUBOMGFS-ZROIWOOFSA-N 0 1 402.859 3.189 40 10 HGCBMN CCOc1cc2c(cc1/C=C1\C(=O)NC(=S)N(c3cc(C)ccc3C)C1=O)OCO2 ZINC000409240702 560700034 /nfs/dbraw/zinc/70/00/34/560700034.db2.gz QYQRXENSORPOMT-OVCLIPMQSA-N 0 1 424.478 3.262 40 10 HGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1C ZINC000409232868 560700698 /nfs/dbraw/zinc/70/06/98/560700698.db2.gz IVAKWNIZSMTJDE-OVCLIPMQSA-N 0 1 407.417 3.492 40 10 HGCBMN COc1ccc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c1 ZINC000409252396 560703582 /nfs/dbraw/zinc/70/35/82/560703582.db2.gz RPMRLFPFZQHYSN-JLHYYAGUSA-N 0 1 402.859 3.189 40 10 HGCBMN CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)ccc1O ZINC000409340098 560711099 /nfs/dbraw/zinc/71/10/99/560711099.db2.gz QIYCRNZHOLEKPO-NTEUORMPSA-N 0 1 406.510 3.399 40 10 HGCBMN COC(=O)COc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000059136013 568701171 /nfs/dbraw/zinc/70/11/71/568701171.db2.gz YUDOKQCBQFUBGL-GXDHUFHOSA-N 0 1 414.414 3.049 40 10 HGCBMN CCOC(=O)COc1ccc2ccccc2c1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000033709632 569360353 /nfs/dbraw/zinc/36/03/53/569360353.db2.gz MAILSBKGHNDDDI-ZHZULCJRSA-N 0 1 416.433 3.243 40 10 HGCBMN O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=CNc1cccc(Br)c1 ZINC000408529893 557296252 /nfs/dbraw/zinc/29/62/52/557296252.db2.gz KKWHUZSYPZNMIB-FOWTUZBSSA-N 0 1 414.259 3.066 40 10 HGCBMN COc1cc(C)c(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000408547980 557370889 /nfs/dbraw/zinc/37/08/89/557370889.db2.gz BHLVRNIIUACBAQ-LICLKQGHSA-N 0 1 410.495 3.460 40 10 HGCBMN COc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccccc2F)C(=O)NC1=S ZINC000409174890 560686973 /nfs/dbraw/zinc/68/69/73/560686973.db2.gz VEMXWXGPCMCQQK-FYWRMAATSA-N 0 1 421.453 3.456 40 10 HGCBMN COc1cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc(OC)c1 ZINC000409344172 560712024 /nfs/dbraw/zinc/71/20/24/560712024.db2.gz FZXZHLCRORODLH-RIYZIHGNSA-N 0 1 406.510 3.312 40 10 HGCBMN COc1ccc(N2C(=O)/C(=C/c3cn(C)c4ccccc34)C(=O)NC2=S)c(OC)c1 ZINC000059595743 568706802 /nfs/dbraw/zinc/70/68/02/568706802.db2.gz QWIYVYYNZFUIIV-MHWRWJLKSA-N 0 1 421.478 3.027 40 10 HGCBMN O=C1NC(=O)C(=Cc2ccc(Cc3ccccc3Cl)c(Br)c2)C(=O)N1 ZINC000408876806 560649451 /nfs/dbraw/zinc/64/94/51/560649451.db2.gz NZRQJWRTUDJWSF-UHFFFAOYSA-N 0 1 419.662 3.443 40 10 HGCBMN COc1cccc(C=C2C(=O)NC(=O)NC2=O)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408883235 560649980 /nfs/dbraw/zinc/64/99/80/560649980.db2.gz SBQOQMJJDHGFEH-UHFFFAOYSA-N 0 1 421.236 3.330 40 10 HGCBMN CN1CCN(c2ccc(CNC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000216925306 568469295 /nfs/dbraw/zinc/46/92/95/568469295.db2.gz HEDOZNHZPKYYLY-UHFFFAOYSA-N 0 1 408.329 3.440 40 10 HGCBMN Cc1cc(O[C@H](C)C(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1Cl ZINC000222859273 568528725 /nfs/dbraw/zinc/52/87/25/568528725.db2.gz XYSFECMKJZHXNN-QGZVFWFLSA-N 0 1 401.938 3.484 40 10 HGCBMN C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000224687981 568592355 /nfs/dbraw/zinc/59/23/55/568592355.db2.gz PKVWOVJMGPXVMK-IBGZPJMESA-N 0 1 407.558 3.401 40 10 HGCBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCc1ccc2c(c1)OCO2 ZINC000035074575 569360763 /nfs/dbraw/zinc/36/07/63/569360763.db2.gz XNNHJQASBNEYRZ-UYRXBGFRSA-N 0 1 414.417 3.456 40 10 HGCBMN Oc1ccccc1CN1CCC[C@H]1c1nc(-c2ccc(N3CCOCC3)nc2)no1 ZINC000035425311 132801922 /nfs/dbraw/zinc/80/19/22/132801922.db2.gz YQNIQAYERYETNU-SFHVURJKSA-N 0 1 407.474 3.011 40 10 biogenic,in-vitro HGCBMN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3c(O)ccc4ccccc43)C2=O)cc1 ZINC000018996987 558836666 /nfs/dbraw/zinc/83/66/66/558836666.db2.gz WEZJLYMGCSAOEQ-UYRXBGFRSA-N 0 1 402.406 3.184 40 10 HGCBMN O=C1NC(=O)C(=Cc2ccc(Cc3ccccc3Br)c(Cl)c2)C(=O)N1 ZINC000408873011 560649116 /nfs/dbraw/zinc/64/91/16/560649116.db2.gz QSJCIGXCTRTFQD-UHFFFAOYSA-N 0 1 419.662 3.443 40 10 HGCBMN CCn1cccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000408930697 560655671 /nfs/dbraw/zinc/65/56/71/560655671.db2.gz AXBIURHGLXTZAK-GXDHUFHOSA-N 0 1 404.289 3.102 40 10 HGCBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccccn1 ZINC000409227119 560698191 /nfs/dbraw/zinc/69/81/91/560698191.db2.gz OXPLQBHKAFZEFC-FOWTUZBSSA-N 0 1 420.469 3.460 40 10 HGCBMN COc1cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc(OC)c1O ZINC000409339421 560712876 /nfs/dbraw/zinc/71/28/76/560712876.db2.gz VJPORWUEEDRFON-MDWZMJQESA-N 0 1 422.509 3.017 40 10 HGCBMN CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000409372964 560717013 /nfs/dbraw/zinc/71/70/13/560717013.db2.gz OJVUZNCCOGUHIC-NTUHNPAUSA-N 0 1 404.806 3.002 40 10 HGCBMN C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1ccc(N2CCN(C)CC2)cc1 ZINC000224687930 568592320 /nfs/dbraw/zinc/59/23/20/568592320.db2.gz PKVWOVJMGPXVMK-LJQANCHMSA-N 0 1 407.558 3.401 40 10 HGCBMN O=C1NC(=O)C(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1 ZINC000059565775 568706795 /nfs/dbraw/zinc/70/67/95/568706795.db2.gz UVJPQHOVBNNUQL-UHFFFAOYSA-N 0 1 421.287 3.155 40 10 HGCBMN CN(C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)C[C@@H]2CCCCO2)C1)c1ccccc1 ZINC000257286057 568800152 /nfs/dbraw/zinc/80/01/52/568800152.db2.gz PKAODSUNAMEZDW-MJGOQNOKSA-N 0 1 410.518 3.352 40 10 HGCBMN COc1ccccc1C1(O)CCN(Cc2ccc(N3CCOCC3)cc2OC)CC1 ZINC000012328416 537014190 /nfs/dbraw/zinc/01/41/90/537014190.db2.gz JBMKEJXNLKSWAT-UHFFFAOYSA-N 0 1 412.530 3.024 40 10 HGCBMN CCC(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4ccc(OC)cc4)CC3)ccc21 ZINC000019498889 558897335 /nfs/dbraw/zinc/89/73/35/558897335.db2.gz WORWSOCMCNIKBX-DEOSSOPVSA-N 0 1 423.557 3.240 40 10 HGCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccccc1Br ZINC000408852017 560646838 /nfs/dbraw/zinc/64/68/38/560646838.db2.gz POZTUSHFTOUYOK-PKNBQFBNSA-N 0 1 405.248 3.420 40 10 HGCBMN CC(=O)NC1=NC(=O)/C(=C\c2cc(Br)cc(Br)c2O)S1 ZINC000409092550 560674414 /nfs/dbraw/zinc/67/44/14/560674414.db2.gz WYUPIQJTGCXCSG-YCRREMRBSA-N 0 1 420.082 3.024 40 10 HGCBMN COC(=O)c1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1 ZINC000409338327 560712511 /nfs/dbraw/zinc/71/25/11/560712511.db2.gz HVKHHBLCERMINK-UKTHLTGXSA-N 0 1 404.494 3.081 40 10 HGCBMN CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1Br ZINC000409373556 560717024 /nfs/dbraw/zinc/71/70/24/560717024.db2.gz UTEOKJPOVWVPIX-MDWZMJQESA-N 0 1 419.231 3.103 40 10 HGCBMN CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000035084762 557299233 /nfs/dbraw/zinc/29/92/33/557299233.db2.gz OUVKQKOAGNBQTP-KAECEXQPSA-N 0 1 414.845 3.132 40 10 HGCBMN C=CCOc1c(OCC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000035199555 557545264 /nfs/dbraw/zinc/54/52/64/557545264.db2.gz QLWNFKLCQXPNMT-WJDWOHSUSA-N 0 1 409.398 3.020 40 10 HGCBMN Cc1coc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[n-]c3=O)cc2)c1C ZINC000104090436 559157846 /nfs/dbraw/zinc/15/78/46/559157846.db2.gz GAXNERFBFCPISV-MRCUWXFGSA-N 0 1 420.476 3.479 40 10 HGCBMN COc1ccc(N2C(=O)/C(=C\c3cccc(Br)c3)C(=O)NC2=S)cc1 ZINC000408759564 559275726 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