smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000004537428 204050619 /nfs/dbraw/zinc/05/06/19/204050619.db2.gz YSNYLTNXYMMSLD-WFKIQOLASA-N 0 0 385.898 2.549 40 30 GFEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000005225759 204120850 /nfs/dbraw/zinc/12/08/50/204120850.db2.gz SWKVXATYIDRWNL-VGNHOVESSA-N 0 0 379.290 2.615 40 30 GFEBRN CCOc1ccc(S(=O)(=O)N/N=C/c2cnc(N(CC)CC)s2)cc1 ZINC000007950996 204255847 /nfs/dbraw/zinc/25/58/47/204255847.db2.gz IQOGCSQJNOTXRA-LDADJPATSA-N 0 0 382.511 2.700 40 30 GFEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000100937455 205615860 /nfs/dbraw/zinc/61/58/60/205615860.db2.gz VVKZEIBRHRSOAE-HJUNTIBCSA-N 0 0 386.926 2.593 40 30 GFEBRN COc1ccccc1C(=O)Nc1sc(C(=O)N2CCOCC2)c(C)c1C#N ZINC000000872037 205699120 /nfs/dbraw/zinc/69/91/20/205699120.db2.gz VGWIVZMABOKISY-UHFFFAOYSA-N 0 0 385.445 2.662 40 30 GFEBRN COc1cccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 ZINC000220164625 533575305 /nfs/dbraw/zinc/57/53/05/533575305.db2.gz MBOGSFSKPNNCKV-CQSZACIVSA-N 0 0 387.461 2.554 40 30 GFEBRN C=CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224837806 518816845 /nfs/dbraw/zinc/81/68/45/518816845.db2.gz LYCJOVIVPCMTQV-UHFFFAOYSA-N 0 0 376.390 2.747 40 30 GFEBRN C=CCn1c(=O)cc(N)nc1SCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000002801824 519164068 /nfs/dbraw/zinc/16/40/68/519164068.db2.gz ABLMTBBILKOOTG-UHFFFAOYSA-N 0 0 399.501 2.866 40 30 GFEBRN CCCCCCCCn1c(NCCCOCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000101461767 520050092 /nfs/dbraw/zinc/05/00/92/520050092.db2.gz XBKXESFJYYLTCT-UHFFFAOYSA-N 0 0 379.505 2.622 40 30 GFEBRN CCCCOC1(NS(=O)(=O)c2ccc(OC)cc2)C(C)=CC(=O)C=C1C ZINC000016807610 520726566 /nfs/dbraw/zinc/72/65/66/520726566.db2.gz YSJJWFCMDPAMOA-UHFFFAOYSA-N 0 0 379.478 2.962 40 30 GFEBRN CCOc1ccc(N2/C(=N\C(=O)[C@@H](C)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032505296 521034994 /nfs/dbraw/zinc/03/49/94/521034994.db2.gz GVJQDUCQYWDYTF-SHRMWOLDSA-N 0 0 396.534 2.733 40 30 GFEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1 ZINC000032507263 521481952 /nfs/dbraw/zinc/48/19/52/521481952.db2.gz OQRMBXMPDVWHLG-RGEMVIMISA-N 0 0 396.534 2.733 40 30 GFEBRN CCc1cccc(C)c1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000016741121 524062067 /nfs/dbraw/zinc/06/20/67/524062067.db2.gz INNZXLPHOUWGPS-FXDIGPMBSA-N 0 0 380.535 2.815 40 30 GFEBRN Cc1cccc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101309886 524264812 /nfs/dbraw/zinc/26/48/12/524264812.db2.gz HFOQHXKLQJODCA-JOUJLLDFSA-N 0 0 380.535 2.951 40 30 GFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309316 524409029 /nfs/dbraw/zinc/40/90/29/524409029.db2.gz XOXBZWMTJLNAKO-SYWZAZHRSA-N 0 0 380.535 2.951 40 30 GFEBRN Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101303528 524728638 /nfs/dbraw/zinc/72/86/38/524728638.db2.gz JHZNOVWNYULFDN-KRGDBVFUSA-N 0 0 386.926 2.906 40 30 GFEBRN Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318088 524915874 /nfs/dbraw/zinc/91/58/74/524915874.db2.gz ZDJNAALVVZJKCG-DXNFXHBHSA-N 0 0 380.535 2.951 40 30 GFEBRN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccccc1Cl ZINC000224894687 525152776 /nfs/dbraw/zinc/15/27/76/525152776.db2.gz RJLYOSGQRQMGEU-UHFFFAOYSA-N 0 0 391.880 2.806 40 30 GFEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)cc1 ZINC000018180962 525222963 /nfs/dbraw/zinc/22/29/63/525222963.db2.gz JROKYHVVNFFSPS-GOSISDBHSA-N 0 0 383.400 2.921 40 30 GFEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C(=O)NC1=S ZINC000408962744 526388793 /nfs/dbraw/zinc/38/87/93/526388793.db2.gz UIGHQUQEZFXPAY-LDADJPATSA-N 0 0 379.485 2.966 40 30 GFEBRN C=CCN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O ZINC000409071519 526408136 /nfs/dbraw/zinc/40/81/36/526408136.db2.gz PKFOWMTVSYJSKV-PTNGSMBKSA-N 0 0 375.406 2.654 40 30 GFEBRN C/N=C1/S/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C(=O)N1C ZINC000408930492 526416606 /nfs/dbraw/zinc/41/66/06/526416606.db2.gz XTQNKZWLHLWHST-FLPZBXERSA-N 0 0 399.266 2.533 40 30 GFEBRN C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 ZINC000408700918 526639445 /nfs/dbraw/zinc/63/94/45/526639445.db2.gz OELWUUQASICIHB-INIZCTEOSA-N 0 0 380.510 2.522 40 30 GFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000016741060 551112276 /nfs/dbraw/zinc/11/22/76/551112276.db2.gz RGRZHXZUVXLRCU-KRGDBVFUSA-N 0 0 386.926 2.737 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000251959974 553149229 /nfs/dbraw/zinc/14/92/29/553149229.db2.gz VNNUSQVNKMRRBE-IJMXOLJRSA-N 0 0 386.926 2.988 40 30 GFEBRN COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@]34C)[C@@]2(C)C1=O ZINC000256501568 574422697 /nfs/dbraw/zinc/42/26/97/574422697.db2.gz IOSXSVZRTUWBHC-ZSRVUSQJSA-N 0 0 388.460 2.819 40 30 endogenous,in-man GFEBRN C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000575424436 564699549 /nfs/dbraw/zinc/69/95/49/564699549.db2.gz LGCCHIKKLGTLEX-AWEZNQCLSA-N 0 0 398.333 2.747 40 30 GFEBRN C=CCN(c1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O ZINC000223924013 570342164 /nfs/dbraw/zinc/34/21/64/570342164.db2.gz QGBDXFIVCIHSMH-UHFFFAOYSA-N 0 0 388.489 2.585 40 30 GFEBRN C[C@@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000118924163 570368081 /nfs/dbraw/zinc/36/80/81/570368081.db2.gz VEYPPXXPHUXOLG-ZXROEPFJSA-N 0 0 376.468 2.781 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C ZINC000036638668 570567074 /nfs/dbraw/zinc/56/70/74/570567074.db2.gz AFZSSDSLKRUFJG-NQFXELKYSA-N 0 0 380.535 2.951 40 30 GFEBRN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 ZINC000009926613 570777431 /nfs/dbraw/zinc/77/74/31/570777431.db2.gz HPLBZOABPFYWHS-KRWDZBQOSA-N 0 0 394.471 2.594 40 30 GFEBRN O=C1Nc2ccccc2C1=N[N-]c1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc21 ZINC000013633027 570862378 /nfs/dbraw/zinc/86/23/78/570862378.db2.gz FVTOSAODTOWGMO-UHFFFAOYSA-N 0 0 378.304 2.820 40 30 GFEBRN COC(=O)CSc1nc2n(n1)[C@H](c1ccccc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000014165133 570879236 /nfs/dbraw/zinc/87/92/36/570879236.db2.gz HAUOYKKGARMQCZ-PIGZYNQJSA-N 0 0 384.461 2.811 40 30 GFEBRN COc1cc([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)cc(Br)c1O ZINC000004342109 204039440 /nfs/dbraw/zinc/03/94/40/204039440.db2.gz RODVJVGCIFTMFL-CYBMUJFWSA-N 0 0 379.214 2.633 40 30 GFEBRN N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccc(Cl)cc2)cc1 ZINC000019166748 204627154 /nfs/dbraw/zinc/62/71/54/204627154.db2.gz AIEHYSGHJADWJU-QRVBRYPASA-N 0 0 392.846 2.747 40 30 GFEBRN CCC(=O)N1CCN(c2oc(/C=C/c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1 ZINC000036628849 205019956 /nfs/dbraw/zinc/01/99/56/205019956.db2.gz XXEATIVOYYZNJZ-VMPITWQZSA-N 0 0 381.392 2.683 40 30 GFEBRN CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000222660604 205983250 /nfs/dbraw/zinc/98/32/50/205983250.db2.gz GXGSFYRZBSSUHZ-AWEZNQCLSA-N 0 0 387.461 2.653 40 30 GFEBRN CCNC(=O)N[C@@H]1CCCC[C@]12CN(Cc1c[nH]c3ccc(C#N)cc13)CCO2 ZINC000306139483 206205403 /nfs/dbraw/zinc/20/54/03/206205403.db2.gz SYJCGLSOPKCCAM-IRLDBZIGSA-N 0 0 395.507 2.872 40 30 GFEBRN CC(C)c1ccccc1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101316620 519844434 /nfs/dbraw/zinc/84/44/34/519844434.db2.gz GUXHRXZVZVESMT-RGEMVIMISA-N 0 0 378.519 2.821 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000032639523 523821160 /nfs/dbraw/zinc/82/11/60/523821160.db2.gz CNFNNSLSVPLADE-LIPKEOFVSA-N 0 0 386.926 2.988 40 30 GFEBRN CCc1cccc(CC)c1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101317067 524067464 /nfs/dbraw/zinc/06/74/64/524067464.db2.gz WENNASPSOBCTJD-KZLHXAFESA-N 0 0 392.546 2.823 40 30 GFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309410 524411160 /nfs/dbraw/zinc/41/11/60/524411160.db2.gz BYHLTRZUVFLGDZ-WMEZAZGNSA-N 0 0 380.535 2.951 40 30 GFEBRN O=C(COc1ccc(C=NNc2nc3ccccc3s2)cc1)N1CCOCC1 ZINC000033765915 526947245 /nfs/dbraw/zinc/94/72/45/526947245.db2.gz QBQAOBNNLOGATF-BKUYFWCQSA-N 0 0 396.472 2.980 40 30 GFEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OC ZINC000408903442 527229448 /nfs/dbraw/zinc/22/94/48/527229448.db2.gz XZHFJBWDRICCNX-RVDMUPIBSA-N 0 0 386.473 2.635 40 30 GFEBRN CCOC(=O)c1cc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)ccc1Cl ZINC000409411927 528182924 /nfs/dbraw/zinc/18/29/24/528182924.db2.gz NRITTWANRJOODP-UHFFFAOYSA-N 0 0 387.823 2.806 40 30 GFEBRN CCNC(=S)N/N=C\c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc1 ZINC000409203554 528276101 /nfs/dbraw/zinc/27/61/01/528276101.db2.gz YAQKULIGYNDJNZ-UUYOSTAYSA-N 0 0 398.488 2.608 40 30 GFEBRN N#C[C@@]1(CO)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218212559 553053323 /nfs/dbraw/zinc/05/33/23/553053323.db2.gz BHNHTDKSYHTJQC-YESZJQIVSA-N 0 0 392.274 2.891 40 30 GFEBRN C=CCN(c1ccc(C(=O)Nc2nnc(SCC)s2)cc1)S(C)(=O)=O ZINC000224718874 553057825 /nfs/dbraw/zinc/05/78/25/553057825.db2.gz AOJOKFYWAHOAHU-UHFFFAOYSA-N 0 0 398.535 2.854 40 30 GFEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C ZINC000225669528 553059457 /nfs/dbraw/zinc/05/94/57/553059457.db2.gz UZWHSJLSPBPGJN-CKEIUWERSA-N 0 0 387.885 2.703 40 30 GFEBRN C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224814857 570433831 /nfs/dbraw/zinc/43/38/31/570433831.db2.gz ZWFRYXATERTONV-UHFFFAOYSA-N 0 0 391.445 2.872 40 30 GFEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccncc1 ZINC000261365825 570447837 /nfs/dbraw/zinc/44/78/37/570447837.db2.gz VNDJWUCAMPXICP-LJQANCHMSA-O 0 0 392.464 2.723 40 30 GFEBRN CCOC(=O)C(C#N)=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1 ZINC000031894952 570507042 /nfs/dbraw/zinc/50/70/42/570507042.db2.gz GPNWXXILFDZSAE-MOHJPFBDSA-N 0 0 375.388 2.549 40 30 GFEBRN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccccc2CC)n(C)c1=O ZINC000004386376 570626972 /nfs/dbraw/zinc/62/69/72/570626972.db2.gz VCVZFPUKPMRXBW-UHFFFAOYSA-N 0 0 377.448 2.504 40 30 GFEBRN CS(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)C1CCCCC1 ZINC000226040886 570639614 /nfs/dbraw/zinc/63/96/14/570639614.db2.gz ITLNONQSOIXCDK-UHFFFAOYSA-N 0 0 375.494 2.775 40 30 GFEBRN CC/N=C1\S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C(=O)N1CC ZINC000059104471 570649835 /nfs/dbraw/zinc/64/98/35/570649835.db2.gz UNMFYUWBSOAVBN-CMLHKUKGSA-N 0 0 392.477 2.949 40 30 GFEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(C(C)C)cc3)N2N1 ZINC000588227052 570745251 /nfs/dbraw/zinc/74/52/51/570745251.db2.gz JZGKXTIHZYKHMU-FQEVSTJZSA-N 0 0 390.512 2.872 40 30 GFEBRN N#Cc1c(N)/c(=C\c2cccs2)c2n1C(=O)[C@H](c1cccs1)SC=2C#N ZINC000004517253 570833177 /nfs/dbraw/zinc/83/31/77/570833177.db2.gz AYOWMZYLLLHKRE-ZBZNSMLMSA-N 0 0 394.506 2.654 40 30 GFEBRN COc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 ZINC000020239258 570904221 /nfs/dbraw/zinc/90/42/21/570904221.db2.gz FBMLJTKBUIMSNY-CQSZACIVSA-N 0 0 387.461 2.554 40 30 GFEBRN COCc1cc(C)n(CC(=O)Nc2ccc(Br)cc2)c(=O)c1C#N ZINC000408599666 231073862 /nfs/dbraw/zinc/07/38/62/231073862.db2.gz IYUVKEFCLJRCIB-UHFFFAOYSA-N 0 0 390.237 2.576 40 30 GFEBRN O=C(N1CCSCC1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000003149862 203987854 /nfs/dbraw/zinc/98/78/54/203987854.db2.gz WLTYBAPFZADURV-VIFPVBQESA-N 0 0 377.228 2.757 40 30 GFEBRN O=C1Nc2ccccc2/C1=C1/S/C(=N\N=C\c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000005375954 204129347 /nfs/dbraw/zinc/12/93/47/204129347.db2.gz GUAMCXDTUNLSFX-FLVZCZKTSA-N 0 0 393.384 2.511 40 30 GFEBRN CC(=O)N1c2ccccc2/C(=C2/S/C(=N\c3ccc(O)cc3)NC2=O)C1=O ZINC000005376013 204129698 /nfs/dbraw/zinc/12/96/98/204129698.db2.gz IHKZUSHRSSEKDS-NXVVXOECSA-N 0 0 379.397 2.547 40 30 GFEBRN C[C@@]12CC[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1Cc1c2nc(C#N)c(N)[n+]1[O-] ZINC000005410878 204130844 /nfs/dbraw/zinc/13/08/44/204130844.db2.gz NSCWQVJPXGQDPH-FCAWPTKZSA-N 0 0 380.492 2.506 40 30 GFEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1C[C@H]2C=CC[C@@H]12 ZINC000007932488 204254531 /nfs/dbraw/zinc/25/45/31/204254531.db2.gz WRWBGCBVPYSDAY-BUONULKZSA-N 0 0 378.454 2.989 40 30 GFEBRN CS(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)Cc1ccc(Cl)cc1 ZINC000226050016 206088812 /nfs/dbraw/zinc/08/88/12/206088812.db2.gz XDBOHJDQUQKICT-UHFFFAOYSA-N 0 0 377.853 2.612 40 30 GFEBRN COCCN1CCC[C@]2(CN(Cc3ccc(F)c(C#N)c3)CC(F)(F)C2)C1=O ZINC000306140648 206205711 /nfs/dbraw/zinc/20/57/11/206205711.db2.gz UZMQNKJNVWPPIL-IBGZPJMESA-N 0 0 395.425 2.794 40 30 GFEBRN CCN1CCC[C@]2(CN(C(=O)Cc3ccc(C#N)cc3)CC(F)(F)C2)C1=O ZINC000306144891 206207957 /nfs/dbraw/zinc/20/79/57/206207957.db2.gz ZRNKZVZDYXABAW-IBGZPJMESA-N 0 0 375.419 2.597 40 30 GFEBRN N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000070462107 206209239 /nfs/dbraw/zinc/20/92/39/206209239.db2.gz CNLSRZTUXNLNRY-UHFFFAOYSA-N 0 0 385.265 2.865 40 30 GFEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000032504736 521481501 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GFEBRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1OCC#N ZINC000408819993 528619091 /nfs/dbraw/zinc/61/90/91/528619091.db2.gz SLZLQWMVVZQYJY-UHFFFAOYSA-N 0 0 384.432 2.950 40 30 GFEBRN CCOC(=O)COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OC ZINC000409203764 528842170 /nfs/dbraw/zinc/84/21/70/528842170.db2.gz XVFNYMHUCVWZER-NDENLUEZSA-N 0 0 387.461 2.958 40 30 GFEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(N)C#N)cc1 ZINC000218224920 553053431 /nfs/dbraw/zinc/05/34/31/553053431.db2.gz WFHCHTYGPGKCMG-IKGGRYGDSA-N 0 0 391.290 2.918 40 30 GFEBRN CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)[C@@]2(O)[C@@H](OC)O1 ZINC000230148925 560042123 /nfs/dbraw/zinc/04/21/23/560042123.db2.gz GOQQRZOTZSUDEC-IEZRLLEBSA-N 0 0 396.867 2.548 40 30 biogenic,in-vitro GFEBRN CN1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(F)cc2)no1 ZINC000012529967 560212912 /nfs/dbraw/zinc/21/29/12/560212912.db2.gz ADRGZPNZLODJKV-ROUUACIJSA-N 0 0 391.406 2.923 40 30 biogenic,in-vitro GFEBRN 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C#CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OCC ZINC000408820577 527087068 /nfs/dbraw/zinc/08/70/68/527087068.db2.gz YTQBANZWTUVGMH-MRXNPFEDSA-N 0 0 392.839 2.942 40 30 GFEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000013115567 551108334 /nfs/dbraw/zinc/10/83/34/551108334.db2.gz PIQTZBRVMRXRRX-LYQCPJKTSA-N 0 0 379.290 2.615 40 30 GFEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(N)C#N)cc1 ZINC000218225074 553053418 /nfs/dbraw/zinc/05/34/18/553053418.db2.gz WFHCHTYGPGKCMG-ULQDDVLXSA-N 0 0 391.290 2.918 40 30 GFEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C ZINC000225669547 553059755 /nfs/dbraw/zinc/05/97/55/553059755.db2.gz UZWHSJLSPBPGJN-JKIFEVAISA-N 0 0 387.885 2.703 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000245228693 553089146 /nfs/dbraw/zinc/08/91/46/553089146.db2.gz CNFNNSLSVPLADE-IJMXOLJRSA-N 0 0 386.926 2.988 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1 ZINC000251928784 553148948 /nfs/dbraw/zinc/14/89/48/553148948.db2.gz RAEIRWHVWNWYOK-UZVOUIBBSA-N 0 0 380.535 2.951 40 30 GFEBRN N#Cc1ccc2[nH]c(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)nc2c1 ZINC000096112285 560060788 /nfs/dbraw/zinc/06/07/88/560060788.db2.gz ADJDNNHEDQDFRP-QRWLVFNGSA-N 0 0 394.406 2.902 40 30 biogenic,in-vitro GFEBRN COc1ccc(C2N=NC(=S)N2N=Cc2cc(OC)c(O)c(OC)c2)cc1 ZINC000005880209 570460197 /nfs/dbraw/zinc/46/01/97/570460197.db2.gz VXGDFJMOLOJFPU-GRSHGNNSSA-N 0 0 386.433 2.847 40 30 GFEBRN COc1cc(/C=C/C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)ccc1OCC#N ZINC000004524652 570631804 /nfs/dbraw/zinc/63/18/04/570631804.db2.gz UUCVKABHDLAKPA-ZASYPXQESA-N 0 0 386.448 2.849 40 30 GFEBRN CC(N=Nc1nc(N2CCCC2)nc(N2CCCC2)n1)c1c[nH]c2ccccc21 ZINC000059417926 570655928 /nfs/dbraw/zinc/65/59/28/570655928.db2.gz BSHXAQFRCXHEPU-CVKSISIWSA-N 0 0 390.495 2.811 40 30 GFEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br ZINC000008783387 654487098 /nfs/dbraw/zinc/48/70/98/654487098.db2.gz SWOPMGRNUGVZFT-CYBMUJFWSA-N 0 0 378.222 2.913 40 30 GFEBRN CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 ZINC000222757530 231032197 /nfs/dbraw/zinc/03/21/97/231032197.db2.gz LXDYQKJKCYRLRL-UHFFFAOYSA-N 0 0 399.472 2.510 40 30 GFEBRN CN(C)c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br ZINC000409341664 529779424 /nfs/dbraw/zinc/77/94/24/529779424.db2.gz FVTDIZIYGAGAMC-UHFFFAOYSA-N 0 0 387.237 2.813 40 30 GFEBRN C=CCN1C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 ZINC000035311184 209635915 /nfs/dbraw/zinc/63/59/15/209635915.db2.gz GEXPSGXEDGPCSY-ZTGMJEERSA-N 0 0 392.499 2.858 40 30 GFEBRN O=S(=O)(N=C1C=CC(=NS(=O)(=O)c2ccccc2)C=C1)c1ccccc1 ZINC000001646591 209335908 /nfs/dbraw/zinc/33/59/08/209335908.db2.gz YODFJCBPGULAKA-UHFFFAOYSA-N 0 0 386.454 2.772 40 30 GFEBRN C=CCOc1c(Br)cc(/C=N/NC(N)=S)cc1Br ZINC000002727100 212062496 /nfs/dbraw/zinc/06/24/96/212062496.db2.gz ZCMDNKPGBJDVOR-GIDUJCDVSA-N 0 0 393.104 2.944 40 30 GFEBRN C=CCNc1nc(N2CCN(CC)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2 ZINC000009937897 209161727 /nfs/dbraw/zinc/16/17/27/209161727.db2.gz JJFVRBYGSSUGNM-HNNXBMFYSA-N 0 0 381.480 2.722 40 30 GFEBRN CN(CCC#N)c1ccc(C(C2C(=O)CCCC2=O)C2C(=O)CCCC2=O)cc1 ZINC000100950178 211395203 /nfs/dbraw/zinc/39/52/03/211395203.db2.gz ODRYKQCMFDLLQN-UHFFFAOYSA-N 0 0 394.471 2.997 40 30 GFEBRN Cc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(C(N)=O)cc1 ZINC000409097599 534014697 /nfs/dbraw/zinc/01/46/97/534014697.db2.gz MOMFQPBSQOYUDC-SSDVNMTOSA-N 0 0 378.392 2.942 40 30 GFEBRN C/C(=N/Cc1nnc(C)s1)c1cc2c(=O)n(C)c3ccccc3c2oc1=O ZINC000101629715 518448534 /nfs/dbraw/zinc/44/85/34/518448534.db2.gz KPFTUJFGYCIJBX-JMIUGGIZSA-N 0 0 380.429 2.814 40 30 GFEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1F ZINC000004965247 518739991 /nfs/dbraw/zinc/73/99/91/518739991.db2.gz MXEJAGMSSBLTLN-OAHLLOKOSA-N 0 0 376.457 2.961 40 30 GFEBRN C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1 ZINC000009300466 519120223 /nfs/dbraw/zinc/12/02/23/519120223.db2.gz AWMKXSCDUKCWDO-UHFFFAOYSA-N 0 0 392.464 2.695 40 30 GFEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000013142623 519356326 /nfs/dbraw/zinc/35/63/26/519356326.db2.gz SWKVXATYIDRWNL-LYQCPJKTSA-N 0 0 379.290 2.615 40 30 GFEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000101314014 519448365 /nfs/dbraw/zinc/44/83/65/519448365.db2.gz QZDKFNDYVNWCQD-INGRWJPNSA-N 0 0 390.889 2.737 40 30 GFEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000032634129 519572498 /nfs/dbraw/zinc/57/24/98/519572498.db2.gz MCJFTXGMZOUSGI-GGNAOWBESA-N 0 0 386.926 2.988 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C ZINC000032506116 523820688 /nfs/dbraw/zinc/82/06/88/523820688.db2.gz CZPNQCGYNXJDSA-PWMLXPBTSA-N 0 0 380.535 2.951 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000032634200 523822437 /nfs/dbraw/zinc/82/24/37/523822437.db2.gz QCOUFMWXVSIUCM-LIPKEOFVSA-N 0 0 386.926 2.988 40 30 GFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309320 524409966 /nfs/dbraw/zinc/40/99/66/524409966.db2.gz XOXBZWMTJLNAKO-YKHTYXQRSA-N 0 0 380.535 2.951 40 30 GFEBRN Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F ZINC000101314724 524917029 /nfs/dbraw/zinc/91/70/29/524917029.db2.gz SESFRRFGOZKGCX-DXNFXHBHSA-N 0 0 384.498 2.782 40 30 GFEBRN COc1ccc([C@@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1OC ZINC000020637894 525271072 /nfs/dbraw/zinc/27/10/72/525271072.db2.gz FVZDPMWRIBUKNP-MLGOLLRUSA-N 0 0 378.388 2.743 40 30 GFEBRN C#CCOc1ccc(Br)cc1/C=C1\NC(=S)N(CCC)C1=O ZINC000409077015 527094036 /nfs/dbraw/zinc/09/40/36/527094036.db2.gz CKSJVEHXJYFUBH-RAXLEYEMSA-N 0 0 379.279 2.929 40 30 GFEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCC ZINC000408901236 527228696 /nfs/dbraw/zinc/22/86/96/527228696.db2.gz CJIFURIYEAOZPN-RVDMUPIBSA-N 0 0 386.473 2.635 40 30 GFEBRN O=[N+]([O-])c1ccc(N=NCCCS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000017014742 527358148 /nfs/dbraw/zinc/35/81/48/527358148.db2.gz OQPDSAWVGXPWDE-CXUHLZMHSA-N 0 0 378.366 2.765 40 30 GFEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cccc(OC)c2OC)C1=O ZINC000409080143 528618771 /nfs/dbraw/zinc/61/87/71/528618771.db2.gz LYRCKBODADVCCZ-RAXLEYEMSA-N 0 0 391.445 2.662 40 30 GFEBRN Cc1sc(C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)N1CCCC1 ZINC000006679713 551099783 /nfs/dbraw/zinc/09/97/83/551099783.db2.gz WZZSQJYWPBKCCR-UHFFFAOYSA-N 0 0 375.475 2.965 40 30 GFEBRN C=CCNC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)C2CCCC2)[C@@H]1c1ccccc1 ZINC000514289917 560031434 /nfs/dbraw/zinc/03/14/34/560031434.db2.gz MWGVIIYEWNTYBK-CNNODRBYSA-N 0 0 385.508 2.755 40 30 biogenic,in-vitro GFEBRN COc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3cccc(C#N)c3)n2)cc1 ZINC000015674679 560231250 /nfs/dbraw/zinc/23/12/50/560231250.db2.gz JPJOOEZWGZCGJX-MJGOQNOKSA-N 0 0 376.416 2.925 40 30 biogenic,in-vitro GFEBRN Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1 ZINC000007718489 570326753 /nfs/dbraw/zinc/32/67/53/570326753.db2.gz VMKOEWYGSJHQAH-YTLYVFJMSA-N 0 0 386.498 2.910 40 30 GFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1 ZINC000036638736 570567159 /nfs/dbraw/zinc/56/71/59/570567159.db2.gz DBVSDCNWSSHTSM-YZBRRQLBSA-N 0 0 384.498 2.782 40 30 GFEBRN Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccco3)n1C(C)C)c2=O ZINC000101084472 570617502 /nfs/dbraw/zinc/61/75/02/570617502.db2.gz NXVKEGXQHHHXLQ-HKOYGPOVSA-N 0 0 387.399 2.744 40 30 GFEBRN Cc1ccccc1N1C(=O)C[C@H](SC(=N)NN=Cc2ccccc2O)C1=O ZINC000004713395 570636664 /nfs/dbraw/zinc/63/66/64/570636664.db2.gz CFWFFHZXALIVFZ-XYHOIZSOSA-N 0 0 382.445 2.624 40 30 GFEBRN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)cc1 ZINC000005408733 570664268 /nfs/dbraw/zinc/66/42/68/570664268.db2.gz JROKYHVVNFFSPS-SFHVURJKSA-N 0 0 383.400 2.921 40 30 GFEBRN N#Cc1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2 ZINC000005875483 570799861 /nfs/dbraw/zinc/79/98/61/570799861.db2.gz OGMJTPKZQHXSFQ-UHFFFAOYSA-N 0 0 385.416 2.820 40 30 GFEBRN CN1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccncc2)no1 ZINC000020464204 575366625 /nfs/dbraw/zinc/36/66/25/575366625.db2.gz UGTWQOIARFJSQN-IRXDYDNUSA-N 0 0 389.419 2.570 40 30 biogenic,in-vitro GFEBRN C=C1C(=O)O[C@@H]2C[C@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@H]3C[C@@H]12 ZINC000008665647 212096508 /nfs/dbraw/zinc/09/65/08/212096508.db2.gz XZXVQHIRWDNIBV-OOSNJVJTSA-N 0 0 390.432 2.671 40 30 GFEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C ZINC000409351582 533717372 /nfs/dbraw/zinc/71/73/72/533717372.db2.gz UHSIJJXHYOKWBT-UHFFFAOYSA-N 0 0 398.375 2.688 40 30 GFEBRN C=CCn1ncc(CN2CCc3[nH]c4cc(-c5ccco5)nn4c(=O)c3C2)c1C ZINC000100752969 519292219 /nfs/dbraw/zinc/29/22/19/519292219.db2.gz SCBCTGGKMJZMDW-UHFFFAOYSA-N 0 0 390.447 2.944 40 30 GFEBRN CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)ccc1O ZINC000005444449 520782825 /nfs/dbraw/zinc/78/28/25/520782825.db2.gz WMGXFOACUPHNKS-SFHVURJKSA-N 0 0 378.384 2.893 40 30 GFEBRN CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000006196242 520884315 /nfs/dbraw/zinc/88/43/15/520884315.db2.gz LWJRKOSPRAXJRX-GOSISDBHSA-N 0 0 383.400 2.968 40 30 GFEBRN CCOc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101308982 521032656 /nfs/dbraw/zinc/03/26/56/521032656.db2.gz BXVBMKOFKJDGFX-SYWZAZHRSA-N 0 0 396.534 2.733 40 30 GFEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1 ZINC000032504734 521481200 /nfs/dbraw/zinc/48/12/00/521481200.db2.gz WRNCAIWTDYIJEF-RGEMVIMISA-N 0 0 380.535 2.720 40 30 GFEBRN COc1cc([C@@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC ZINC000020638009 522934775 /nfs/dbraw/zinc/93/47/75/522934775.db2.gz CDMRKIFWCTVVEZ-YVEFUNNKSA-N 0 0 378.388 2.743 40 30 GFEBRN COc1ccc(/N=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cn1 ZINC000101525441 523471619 /nfs/dbraw/zinc/47/16/19/523471619.db2.gz XEUZHTMZCSHUMS-NHDPSOOVSA-N 0 0 384.461 2.896 40 30 GFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312999 524119588 /nfs/dbraw/zinc/11/95/88/524119588.db2.gz ZTLGGJLGWRYKPK-SVQNHAPJSA-N 0 0 380.535 2.951 40 30 GFEBRN Cc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000101310619 524532203 /nfs/dbraw/zinc/53/22/03/524532203.db2.gz MQXMRIWOXPASKK-YKHTYXQRSA-N 0 0 380.535 2.951 40 30 GFEBRN N#Cc1ccccc1OCC(=O)N1NC2=C(CCCCC2)[C@@]1(O)C(F)(F)F ZINC000408562913 534819178 /nfs/dbraw/zinc/81/91/78/534819178.db2.gz GRPKCEOHSDGTRU-SUMWQHHRSA-N 0 0 381.354 2.966 40 30 GFEBRN C=CCN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O ZINC000409146869 526405635 /nfs/dbraw/zinc/40/56/35/526405635.db2.gz UFIGAJQULYFTPI-GHRIWEEISA-N 0 0 377.400 2.783 40 30 GFEBRN C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 ZINC000409389198 526630560 /nfs/dbraw/zinc/63/05/60/526630560.db2.gz GQIWNXLLRYPDDO-LLVKDONJSA-N 0 0 377.293 2.696 40 30 GFEBRN CC(=O)Nc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000409254334 526938766 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570726429 /nfs/dbraw/zinc/72/64/29/570726429.db2.gz NZZNTRXWOXNNDD-CDNPAEQRSA-N 0 0 378.472 2.954 40 30 GFEBRN C=CCOc1ccc(/C=N/NC(=S)NCC)cc1I ZINC000006891533 654458243 /nfs/dbraw/zinc/45/82/43/654458243.db2.gz WYCCHRYOQNGCGX-CXUHLZMHSA-N 0 0 389.262 2.674 40 30 GFEBRN C#CCOc1ccc(C[C@@H]2SC(=S)N(CCOC)C2=O)cc1OCC ZINC000006960603 654459436 /nfs/dbraw/zinc/45/94/36/654459436.db2.gz FAWGMKGGEBXECA-INIZCTEOSA-N 0 0 379.503 2.515 40 30 GFEBRN COCc1cc(C)nc(SCC(=O)Nc2ccc(C(=O)OC)cc2)c1C#N ZINC000409182531 231176281 /nfs/dbraw/zinc/17/62/81/231176281.db2.gz MHSZUOTXCONBRP-UHFFFAOYSA-N 0 0 385.445 2.926 40 30 GFEBRN Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000409238315 231185904 /nfs/dbraw/zinc/18/59/04/231185904.db2.gz MRXYUXXXNXICAC-FYJGNVAPSA-N 0 0 383.404 2.891 40 30 GFEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1 ZINC000004944622 220797069 /nfs/dbraw/zinc/79/70/69/220797069.db2.gz OGVZSQJOKBKKOF-LBPRGKRZSA-N 0 0 387.461 2.550 40 30 GFEBRN 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ICMBIPJOXDICQS-WMEZAZGNSA-N 0 0 380.535 2.951 40 30 GFEBRN N#Cc1ccccc1OCC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F ZINC000408562823 534819680 /nfs/dbraw/zinc/81/96/80/534819680.db2.gz DPOKKIDMGYAGKX-GOSISDBHSA-N 0 0 389.333 2.825 40 30 GFEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)cc1 ZINC000220088896 526893879 /nfs/dbraw/zinc/89/38/79/526893879.db2.gz MWVQWEFBBZCRNV-UHFFFAOYSA-N 0 0 396.415 2.934 40 30 GFEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CC3)c3ccccc23)C1=O ZINC000409132293 526915300 /nfs/dbraw/zinc/91/53/00/526915300.db2.gz NTWVEKPPUVFCEP-YVLHZVERSA-N 0 0 379.441 2.589 40 30 GFEBRN C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC ZINC000409147023 527115707 /nfs/dbraw/zinc/11/57/07/527115707.db2.gz MDFRISVGXRTDDM-SFHVURJKSA-N 0 0 397.427 2.562 40 30 GFEBRN C=CCn1c(SCC2=N[C@@H]3C=CC=C[C@H]3C(=O)N2)nnc1-c1ccccc1O ZINC000111476940 527338186 /nfs/dbraw/zinc/33/81/86/527338186.db2.gz DVUDHUBCMVOAOO-UKRRQHHQSA-N 0 0 393.472 2.568 40 30 GFEBRN CC1=NN(c2ccccc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408741147 528151297 /nfs/dbraw/zinc/15/12/97/528151297.db2.gz ODMVUIIMBWLPIR-XKYMITNMSA-N 0 0 382.336 2.940 40 30 GFEBRN CCOc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409364469 528170118 /nfs/dbraw/zinc/17/01/18/528170118.db2.gz YCGLIJMMWZJFQX-UHFFFAOYSA-N 0 0 388.767 2.945 40 30 GFEBRN O=c1[nH]c(NN=Cc2cc3c(cc2Br)OCO3)nc2ccccc12 ZINC000004864110 551094914 /nfs/dbraw/zinc/09/49/14/551094914.db2.gz SGBJQQNFIXXXIG-CNHKJKLMSA-N 0 0 387.193 2.860 40 30 GFEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(Br)c1)CC(=O)N2 ZINC000004944232 551095341 /nfs/dbraw/zinc/09/53/41/551095341.db2.gz LODGPHHVINMBNV-LLVKDONJSA-N 0 0 390.262 2.732 40 30 GFEBRN NNC(=S)N/N=C1/c2ccccc2N(Cc2c(Cl)cccc2Cl)C1=O ZINC000005685295 551097967 /nfs/dbraw/zinc/09/79/67/551097967.db2.gz OOIAPTZWEFMZOY-STZFKDTASA-N 0 0 394.287 2.582 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 ZINC000245229226 553089297 /nfs/dbraw/zinc/08/92/97/553089297.db2.gz RHTSVQLCDMEBSJ-IFAXXMLQSA-N 0 0 380.535 2.951 40 30 GFEBRN CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)[C@@]2(O)[C@H](OC)O1 ZINC000253369675 560039972 /nfs/dbraw/zinc/03/99/72/560039972.db2.gz GOQQRZOTZSUDEC-MFROBTJSSA-N 0 0 396.867 2.548 40 30 biogenic,in-vitro GFEBRN COc1ccc2c(c1)CN(C(=O)c1cccc(C#N)c1)CC[C@H]1COC(=O)N21 ZINC000225491471 560042440 /nfs/dbraw/zinc/04/24/40/560042440.db2.gz KMBJFAXVHFIUGH-KRWDZBQOSA-N 0 0 377.400 2.938 40 30 biogenic,in-vitro GFEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000008117555 570218404 /nfs/dbraw/zinc/21/84/04/570218404.db2.gz ORLVDQIWNXQWLA-HNNXBMFYSA-N 0 0 393.443 2.603 40 30 GFEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCCc2c[nH]cn2)CC1 ZINC000012116497 570235374 /nfs/dbraw/zinc/23/53/74/570235374.db2.gz NUWXTHWQHLNODK-UHFFFAOYSA-N 0 0 378.480 2.521 40 30 GFEBRN Cc1cccc(C(=O)N2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)c1 ZINC000575406856 570302066 /nfs/dbraw/zinc/30/20/66/570302066.db2.gz VZXZLIOWTRNIOJ-UFYCRDLUSA-N 0 0 377.444 2.818 40 30 GFEBRN C=CCCC(=O)N1CC(F)(F)C[C@@]2(CCCN(Cc3cc(C)nn3C)C2=O)C1 ZINC000306129832 570311859 /nfs/dbraw/zinc/31/18/59/570311859.db2.gz IOJJMFIQRHCANY-IBGZPJMESA-N 0 0 394.466 2.671 40 30 GFEBRN COc1ccc(S(=O)(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1 ZINC000035313102 570323135 /nfs/dbraw/zinc/32/31/35/570323135.db2.gz MMAHNAAWFXQGIE-UHFFFAOYSA-N 0 0 396.472 2.814 40 30 GFEBRN C#CCOc1cc(Br)c(/C=N/NC(=S)NCC)cc1OCC ZINC000107601976 570352701 /nfs/dbraw/zinc/35/27/01/570352701.db2.gz MHFYYSHZEYLRAV-VCHYOVAHSA-N 0 0 384.299 2.678 40 30 GFEBRN C=CCOc1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1 ZINC000408629670 570388026 /nfs/dbraw/zinc/38/80/26/570388026.db2.gz FXJMDBHQLWWCKH-UHFFFAOYSA-N 0 0 378.425 2.795 40 30 GFEBRN O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCCS/C1=N\c1ccccc1 ZINC000024715572 570408265 /nfs/dbraw/zinc/40/82/65/570408265.db2.gz VHLFUAUQXBAPQB-ZZEZOPTASA-N 0 0 386.477 2.504 40 30 GFEBRN 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C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224801705 570434490 /nfs/dbraw/zinc/43/44/90/570434490.db2.gz PCOFWZILZWKGFR-UHFFFAOYSA-N 0 0 391.445 2.872 40 30 GFEBRN COCCN(CCOC)[C@H]1C2=C(CCCC2)OS(=O)(=O)[C@H]1c1ccccc1 ZINC000031772341 570506388 /nfs/dbraw/zinc/50/63/88/570506388.db2.gz IXQKYTNSIZXGKS-PMACEKPBSA-N 0 0 395.521 2.879 40 30 GFEBRN COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)NC(C)C ZINC000010008998 570564838 /nfs/dbraw/zinc/56/48/38/570564838.db2.gz OCJSLSKODRONGG-UHFFFAOYSA-N 0 0 387.461 2.700 40 30 GFEBRN CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc21 ZINC000225843055 570625157 /nfs/dbraw/zinc/62/51/57/570625157.db2.gz CCCNMYNDJLXDJX-UHFFFAOYSA-N 0 0 381.457 2.816 40 30 GFEBRN CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000222722236 570752051 /nfs/dbraw/zinc/75/20/51/570752051.db2.gz IMCMGMVYUFNFSM-UHFFFAOYSA-N 0 0 387.461 2.654 40 30 GFEBRN COC(=O)CSc1nc2n(n1)[C@@H](c1ccccc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000014165137 570879257 /nfs/dbraw/zinc/87/92/57/570879257.db2.gz HAUOYKKGARMQCZ-DIFFPNOSSA-N 0 0 384.461 2.811 40 30 GFEBRN CSc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 ZINC000220064075 231030799 /nfs/dbraw/zinc/03/07/99/231030799.db2.gz STBAOFVLHBMACZ-UHFFFAOYSA-N 0 0 389.502 2.879 40 30 GFEBRN COCc1c(Br)c(C)n(CC(=O)Nc2ccccc2)c(=O)c1C#N ZINC000409372640 231196716 /nfs/dbraw/zinc/19/67/16/231196716.db2.gz OEPRWWPKCLOWBI-UHFFFAOYSA-N 0 0 390.237 2.576 40 30 GFEBRN Cc1cc2c(cc1C)[n+]([O-])c(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c(C)[n+]2[O-] ZINC000005810842 220900738 /nfs/dbraw/zinc/90/07/38/220900738.db2.gz OXDABLUUWWAFTE-CMDGGOBGSA-N 0 0 379.372 2.836 40 30 GFEBRN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C ZINC000010339302 221101639 /nfs/dbraw/zinc/10/16/39/221101639.db2.gz CDJGBZMQWCIILN-QGZVFWFLSA-N 0 0 394.471 2.594 40 30 GFEBRN COC(=O)c1cccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)c1C ZINC000409231295 534252925 /nfs/dbraw/zinc/25/29/25/534252925.db2.gz JROBXQRYOZMEDB-OEAKJJBVSA-N 0 0 396.443 2.770 40 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ZINC000032502882 521481657 /nfs/dbraw/zinc/48/16/57/521481657.db2.gz KEGZLJOHRQKORN-SYWZAZHRSA-N 0 0 384.498 2.863 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 ZINC000032505469 523821137 /nfs/dbraw/zinc/82/11/37/523821137.db2.gz RAEIRWHVWNWYOK-FFAPQFMPSA-N 0 0 380.535 2.951 40 30 GFEBRN Cc1ccccc1NN=Cc1ccc(-c2ccc(S(=O)(=O)N=C(N)N)cc2)o1 ZINC000016362967 534821620 /nfs/dbraw/zinc/82/16/20/534821620.db2.gz SQBFHFBMTYUTSB-WSDLNYQXSA-N 0 0 397.460 2.663 40 30 GFEBRN C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC)cc2Cl)C(=O)NC1=S ZINC000408902160 526388095 /nfs/dbraw/zinc/38/80/95/526388095.db2.gz LBWSZEHRJDYIGO-YRNVUSSQSA-N 0 0 380.853 2.560 40 30 GFEBRN O=C1CCCC2=C1[C@H](c1ccncc1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000022607090 526969278 /nfs/dbraw/zinc/96/92/78/526969278.db2.gz FJZFEZUIEONNPV-INIZCTEOSA-N 0 0 377.448 2.720 40 30 GFEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Br)CC(=O)N2 ZINC000004944224 551095586 /nfs/dbraw/zinc/09/55/86/551095586.db2.gz 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397.398 2.989 40 30 GFEBRN COc1cc(Br)cc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1O ZINC000008130388 570522341 /nfs/dbraw/zinc/52/23/41/570522341.db2.gz AIEMVZOHZBEQIH-CAOOACKPSA-N 0 0 385.239 2.561 40 30 GFEBRN N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000015029682 570872521 /nfs/dbraw/zinc/87/25/21/570872521.db2.gz MHVHKPHSTCWILM-UHFFFAOYSA-N 0 0 383.473 2.792 40 30 GFEBRN CCC1N=NC(=S)N1N=Cc1cc(Br)c(OCC#N)c(OC)c1 ZINC000408880925 231124513 /nfs/dbraw/zinc/12/45/13/231124513.db2.gz KMFSOAPIAAUGDA-CAOOACKPSA-N 0 0 396.270 2.685 40 30 GFEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCC(N)=O)C1=O ZINC000409170121 231174833 /nfs/dbraw/zinc/17/48/33/231174833.db2.gz TTYSYPXRBUCHHL-RQZCQDPDSA-N 0 0 393.424 2.659 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1 ZINC000036638737 529629671 /nfs/dbraw/zinc/62/96/71/529629671.db2.gz DBVSDCNWSSHTSM-WGBZYIIJSA-N 0 0 384.498 2.782 40 30 GFEBRN C=CCN1c2ccccc2C2(CCN(C(=O)c3cnc(C)cn3)CC2)CC1=O ZINC000096080227 209132345 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30 GFEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000032639518 519571829 /nfs/dbraw/zinc/57/18/29/519571829.db2.gz SWJIJXVZIGRTTI-QJGXAYKQSA-N 0 0 386.926 2.988 40 30 GFEBRN CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCC(=O)OC ZINC000038206709 520630942 /nfs/dbraw/zinc/63/09/42/520630942.db2.gz IXCDSPGGTBAIIE-UXJSVYLWSA-N 0 0 398.868 2.822 40 30 GFEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cccc(OC)c2)nc1 ZINC000006408130 520797711 /nfs/dbraw/zinc/79/77/11/520797711.db2.gz CSTXHBOAFZKBEW-XSFVSMFZSA-N 0 0 376.482 2.957 40 30 GFEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000032502876 521480275 /nfs/dbraw/zinc/48/02/75/521480275.db2.gz KEGZLJOHRQKORN-DXNFXHBHSA-N 0 0 384.498 2.863 40 30 GFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312994 524119158 /nfs/dbraw/zinc/11/91/58/524119158.db2.gz ZTLGGJLGWRYKPK-WMEZAZGNSA-N 0 0 380.535 2.951 40 30 GFEBRN Cc1cc2c(cc1C)[n+]([O-])c(C(=O)/C=C\c1ccccc1[N+](=O)[O-])c(C)[n+]2[O-] ZINC000017188201 525605711 /nfs/dbraw/zinc/60/57/11/525605711.db2.gz OXDABLUUWWAFTE-HJWRWDBZSA-N 0 0 379.372 2.836 40 30 GFEBRN Cc1ccc(S(=O)(=O)OCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004824850 525620351 /nfs/dbraw/zinc/62/03/51/525620351.db2.gz STQFXJNHXUDYTK-UHFFFAOYSA-N 0 0 381.366 2.629 40 30 GFEBRN C=CCN(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000225148148 526333307 /nfs/dbraw/zinc/33/33/07/526333307.db2.gz XJRDAVBXSUQIEF-UHFFFAOYSA-N 0 0 375.446 2.859 40 30 GFEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)c1 ZINC000408622710 526911655 /nfs/dbraw/zinc/91/16/55/526911655.db2.gz QRBNWFPZCHTAMS-UHFFFAOYSA-N 0 0 390.461 2.665 40 30 GFEBRN C#CCOc1c(CC=C)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC ZINC000409080396 527085882 /nfs/dbraw/zinc/08/58/82/527085882.db2.gz NNLAXNMOKXORDF-SFQUDFHCSA-N 0 0 384.457 2.932 40 30 GFEBRN C#CCOc1c(I)cc(/C=C2/C(=O)ON=C2C)cc1OC ZINC000408941889 527086944 /nfs/dbraw/zinc/08/69/44/527086944.db2.gz PZROSPJNLVMWQO-IZZDOVSWSA-N 0 0 397.168 2.628 40 30 GFEBRN CCOC(=O)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000409229678 528195886 /nfs/dbraw/zinc/19/58/86/528195886.db2.gz SUEMDVMHTFWCAR-HZHRSRAPSA-N 0 0 396.443 2.852 40 30 GFEBRN CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1C ZINC000409005601 528201124 /nfs/dbraw/zinc/20/11/24/528201124.db2.gz FMBLPHFEFVXEFF-FOKLQQMPSA-N 0 0 379.420 2.885 40 30 GFEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cccc(OCC)c2O)C1=O ZINC000409076386 528618461 /nfs/dbraw/zinc/61/84/61/528618461.db2.gz BBQPXTIXCNCPCQ-RAXLEYEMSA-N 0 0 391.445 2.749 40 30 GFEBRN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(O)cc2)N2NN=NC2=N1 ZINC000035147400 570331140 /nfs/dbraw/zinc/33/11/40/570331140.db2.gz HUDLSDXQJXYMGZ-KRWDZBQOSA-N 0 0 391.387 2.609 40 30 GFEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)c1 ZINC000408630120 570383660 /nfs/dbraw/zinc/38/36/60/570383660.db2.gz NZBCQKXOHNRHQM-UHFFFAOYSA-N 0 0 390.461 2.665 40 30 GFEBRN N#Cc1c(SCC(=O)Nc2ccc(F)cc2F)sc2c1[nH]c(=O)[nH]c2=O ZINC000004987725 570650115 /nfs/dbraw/zinc/65/01/15/570650115.db2.gz NPVPOCHNYNURHL-UHFFFAOYSA-N 0 0 394.384 2.571 40 30 GFEBRN Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cn(C)cn3)CC2)n1 ZINC000585294873 570719078 /nfs/dbraw/zinc/71/90/78/570719078.db2.gz KYWRSUXVNSXSBX-UHFFFAOYSA-N 0 0 388.479 2.908 40 30 GFEBRN CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000004860335 570998223 /nfs/dbraw/zinc/99/82/23/570998223.db2.gz SYKYHMVZDRINRP-OAGGEKHMSA-N 0 0 381.480 2.767 40 30 GFEBRN Cc1cccc(CN2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)n1 ZINC000247864158 209027061 /nfs/dbraw/zinc/02/70/61/209027061.db2.gz HOGZBZCVMJDSMI-IFMALSPDSA-N 0 0 393.491 2.519 40 30 GFEBRN NC(=O)COc1ccc(/C=N\c2ccc(I)cc2)cc1 ZINC000408964807 534336131 /nfs/dbraw/zinc/33/61/31/534336131.db2.gz SKYYPGPIBHGNKZ-NVMNQCDNSA-N 0 0 380.185 2.906 40 30 GFEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000101314501 519355235 /nfs/dbraw/zinc/35/52/35/519355235.db2.gz ZEOBFFXQIMWBPS-HPJJITKJSA-N 0 0 379.290 2.615 40 30 GFEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000032634130 519571861 /nfs/dbraw/zinc/57/18/61/519571861.db2.gz MCJFTXGMZOUSGI-HJUNTIBCSA-N 0 0 386.926 2.988 40 30 GFEBRN CC(C)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302305 519836673 /nfs/dbraw/zinc/83/66/73/519836673.db2.gz HNRBRXBFSHYDQB-WMEZAZGNSA-N 0 0 378.519 2.821 40 30 GFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1 ZINC000032639120 519861306 /nfs/dbraw/zinc/86/13/06/519861306.db2.gz RFCRSZOUEOLKBI-INGRWJPNSA-N 0 0 390.889 2.881 40 30 GFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1 ZINC000032635409 519905377 /nfs/dbraw/zinc/90/53/77/519905377.db2.gz SLHIDPOPKXAMHE-SYWZAZHRSA-N 0 0 384.498 2.926 40 30 GFEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1C[C@@H]2C=CC[C@H]12 ZINC000038374067 520785048 /nfs/dbraw/zinc/78/50/48/520785048.db2.gz WRWBGCBVPYSDAY-WCKBHSLRSA-N 0 0 378.454 2.989 40 30 GFEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(CC)cccc1CC ZINC000101317175 521068021 /nfs/dbraw/zinc/06/80/21/521068021.db2.gz BHKRESYMCWOHLR-MNGLYYNBSA-N 0 0 380.535 2.823 40 30 GFEBRN CCOc1ccccc1/C=N\NC(=N)C(=N)N/N=C\c1ccccc1OCC ZINC000017310834 521448641 /nfs/dbraw/zinc/44/86/41/521448641.db2.gz DRAPPKZVHGCANG-GACBQCINSA-N 0 0 380.452 2.986 40 30 GFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000032634794 521898601 /nfs/dbraw/zinc/89/86/01/521898601.db2.gz VDPUMMUKWQDXRV-YUZSZTEXSA-N 0 0 388.461 2.612 40 30 GFEBRN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(I)c1 ZINC000408903839 534850851 /nfs/dbraw/zinc/85/08/51/534850851.db2.gz ACNQSTAQLCVCDI-CAOOACKPSA-N 0 0 392.152 2.627 40 30 GFEBRN O=C1CCCC2=C1[C@H](c1cccnc1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000022607087 526969307 /nfs/dbraw/zinc/96/93/07/526969307.db2.gz INZSQFYYDHSGEH-INIZCTEOSA-N 0 0 377.448 2.720 40 30 GFEBRN C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Cl ZINC000409146413 527116382 /nfs/dbraw/zinc/11/63/82/527116382.db2.gz SSPWRJHSFJIXBQ-INIZCTEOSA-N 0 0 387.819 2.816 40 30 GFEBRN CC(=NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccccc1 ZINC000408726570 527538522 /nfs/dbraw/zinc/53/85/22/527538522.db2.gz MVHONTDTCHYUJE-WGOQTCKBSA-N 0 0 389.463 2.710 40 30 GFEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)c1ccccc1 ZINC000032504611 527660821 /nfs/dbraw/zinc/66/08/21/527660821.db2.gz ZUPZJMIPSVNTEW-SJTPKYKMSA-N 0 0 390.461 2.741 40 30 GFEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(CC)cccc1CC ZINC000101317168 528277355 /nfs/dbraw/zinc/27/73/55/528277355.db2.gz BHKRESYMCWOHLR-YPWSZFOLSA-N 0 0 380.535 2.823 40 30 GFEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(O)c(OCC)c2)C1=O ZINC000409081826 528618562 /nfs/dbraw/zinc/61/85/62/528618562.db2.gz QQTMJECVBPSOMY-UVTDQMKNSA-N 0 0 391.445 2.749 40 30 GFEBRN C=CCNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 ZINC000013683070 551109697 /nfs/dbraw/zinc/10/96/97/551109697.db2.gz VVNJMDFLDIBQTC-UHFFFAOYSA-N 0 0 391.320 2.837 40 30 GFEBRN C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1 ZINC000008635792 560210446 /nfs/dbraw/zinc/21/04/46/560210446.db2.gz OKKNEXRNTHZXGK-NRSPTQNISA-N 0 0 385.556 2.756 40 30 biogenic,in-vitro GFEBRN Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=N/NC(=S)NC[C@@H]1CCCO1 ZINC000006685383 570280706 /nfs/dbraw/zinc/28/07/06/570280706.db2.gz LNTNPCFHYXJIEF-YPKZHZFPSA-N 0 0 385.537 2.834 40 30 GFEBRN Cc1cccc(COCC[C@H]2CO[C@H]3CN(C(=O)c4cccc(C#N)c4)C[C@@H]23)n1 ZINC000575406434 570301993 /nfs/dbraw/zinc/30/19/93/570301993.db2.gz PLCZKTAZZMNJMQ-BVSLBCMMSA-N 0 0 391.471 2.956 40 30 GFEBRN C[C@@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000118924161 570367917 /nfs/dbraw/zinc/36/79/17/570367917.db2.gz VEYPPXXPHUXOLG-DZDRLISQSA-N 0 0 376.468 2.781 40 30 GFEBRN C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CF ZINC000118927337 570368361 /nfs/dbraw/zinc/36/83/61/570368361.db2.gz HMQHDCRSYKWXAA-YNZBODFESA-N 0 0 382.447 2.851 40 30 GFEBRN Cc1ccc(NC(=O)C2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N\O)cc1C ZINC000008653207 570536542 /nfs/dbraw/zinc/53/65/42/570536542.db2.gz LKAMYLCSGPMDKS-USMQXWLVSA-N 0 0 379.416 2.879 40 30 GFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1 ZINC000036638549 570567040 /nfs/dbraw/zinc/56/70/40/570567040.db2.gz HBXMJXVKNYOZLZ-UQNNGRDLSA-N 0 0 380.535 2.638 40 30 GFEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(C)(=O)=O)c1 ZINC000010328322 570569413 /nfs/dbraw/zinc/56/94/13/570569413.db2.gz IHMMMNOZDPGZRR-UHFFFAOYSA-N 0 0 387.461 2.535 40 30 GFEBRN N#CC(C#N)=c1s/c(=C\c2ccc(F)c(F)c2)c(=O)n1-c1ccc(Cl)cc1 ZINC000032666011 570726082 /nfs/dbraw/zinc/72/60/82/570726082.db2.gz QLNOSPLPMLCOEA-IUXPMGMMSA-N 0 0 399.809 2.857 40 30 GFEBRN C=CCSC1=NN2[C@@H](C(=O)N1)c1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])o1 ZINC000588229058 570746342 /nfs/dbraw/zinc/74/63/42/570746342.db2.gz BKNFCWWFACNWAO-CABCVRRESA-N 0 0 385.405 2.975 40 30 GFEBRN CC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C ZINC000254010487 570992043 /nfs/dbraw/zinc/99/20/43/570992043.db2.gz FAOZLTXFLGPHNG-YJYMKECSSA-N 0 0 376.468 2.923 40 30 investigational GFEBRN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CF ZINC000004429627 209486288 /nfs/dbraw/zinc/48/62/88/209486288.db2.gz HMQHDCRSYKWXAA-BULBTXNYSA-N 0 0 382.447 2.851 40 30 GFEBRN CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C(=O)OCC)C1 ZINC000004111076 209466195 /nfs/dbraw/zinc/46/61/95/209466195.db2.gz WJHMSNNJLVHLAU-HUUCEWRRSA-N 0 0 396.447 2.580 40 30 GFEBRN COc1cc2cc(C#N)c(SCC(=O)NC[C@H]3CCCO3)nc2cc1OC ZINC000001355230 209321719 /nfs/dbraw/zinc/32/17/19/209321719.db2.gz LOQLDUUGRHMUGV-CQSZACIVSA-N 0 0 387.461 2.511 40 30 GFEBRN C=CCN1CCN(C(=O)COC)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000257233282 209224327 /nfs/dbraw/zinc/22/43/27/209224327.db2.gz GOPDSLCKLSJMDL-GOSISDBHSA-N 0 0 384.501 2.829 40 30 GFEBRN C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@@H]2C)[C@@H](C)[C@H]1O ZINC000005752046 209143548 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biogenic,in-vitro GFEBRN COc1ccc(CN/N=C/c2cn(CCC(N)=O)c3ccccc23)cc1OC ZINC000020196026 570246965 /nfs/dbraw/zinc/24/69/65/570246965.db2.gz WLBGODPLVIAAIX-ZMOGYAJESA-N 0 0 380.448 2.658 40 30 GFEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)c1 ZINC000408618446 570365095 /nfs/dbraw/zinc/36/50/95/570365095.db2.gz KKYQEKAUJCWQPX-UHFFFAOYSA-N 0 0 378.425 2.795 40 30 GFEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000004295679 570366148 /nfs/dbraw/zinc/36/61/48/570366148.db2.gz PIQTZBRVMRXRRX-VGNHOVESSA-N 0 0 379.290 2.615 40 30 GFEBRN Cc1ccc(/C(=N/c2ccccc2)NC(=S)N2CCN(CCO)CC2)cc1 ZINC000004320427 570367378 /nfs/dbraw/zinc/36/73/78/570367378.db2.gz HWOJYIHBXWADNG-UHFFFAOYSA-N 0 0 382.533 2.558 40 30 GFEBRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC1=C[C@@H](C#N)C(=O)N[C@@]12O ZINC000118936581 570369293 /nfs/dbraw/zinc/36/92/93/570369293.db2.gz PNCUWLXPFXZHKG-XHEHMFHXSA-N 0 0 382.504 2.805 40 30 GFEBRN C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2c(c1)OCCO2 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523820400 /nfs/dbraw/zinc/82/04/00/523820400.db2.gz HBXMJXVKNYOZLZ-ZNAZAMHUSA-N 0 0 380.535 2.638 40 30 GFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C ZINC000032507160 523820697 /nfs/dbraw/zinc/82/06/97/523820697.db2.gz OVOGMWCJRPZQPC-NUNVXKMKSA-N 0 0 380.535 2.951 40 30 GFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312998 524119432 /nfs/dbraw/zinc/11/94/32/524119432.db2.gz ZTLGGJLGWRYKPK-RGEMVIMISA-N 0 0 380.535 2.951 40 30 GFEBRN Cc1cccc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101309885 524264779 /nfs/dbraw/zinc/26/47/79/524264779.db2.gz HFOQHXKLQJODCA-OFGXNVERSA-N 0 0 380.535 2.951 40 30 GFEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(Br)o2)C1=O ZINC000409127896 526405981 /nfs/dbraw/zinc/40/59/81/526405981.db2.gz RXAIPEJDTMUQEL-VMPITWQZSA-N 0 0 376.004 2.883 40 30 GFEBRN C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl ZINC000408560652 526574459 /nfs/dbraw/zinc/57/44/59/526574459.db2.gz DTZUETFTBOSDAG-UHFFFAOYSA-N 0 0 398.843 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