smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCc1c(O)cc2oc3c(c(O)c-2c1=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=O)C3 ZINC000087529275 560045738 /nfs/dbraw/zinc/04/57/38/560045738.db2.gz QEJCXVUCARKGSY-UHFFFAOYSA-N 0 2 464.558 6.145 1 30 biogenic,in-vitro JKEFLN CC(C)=CCc1c(=O)cc2oc3c(c(O)c-2c1O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=O)C3 ZINC000087529275 560045739 /nfs/dbraw/zinc/04/57/39/560045739.db2.gz QEJCXVUCARKGSY-UHFFFAOYSA-N 0 2 464.558 6.145 1 30 biogenic,in-vitro JKEFLN O=C([O-])CCCCO/N=C(/[C@H](Cc1ccc(C(F)(F)F)cc1)n1cc[nH+]c1)C1CCCCC1 ZINC000003922273 562929902 /nfs/dbraw/zinc/92/99/02/562929902.db2.gz IUHMDZPSXPCUFY-GCRDSSSXSA-N 0 2 465.516 5.894 1 30 JKEFLN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Cl)cc(Cl)c1O ZINC000013555534 562973743 /nfs/dbraw/zinc/97/37/43/562973743.db2.gz PJPHMKHGQPLJID-KRWDZBQOSA-N 0 2 480.178 7.222 1 30 JKEFLN CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000013589554 562978123 /nfs/dbraw/zinc/97/81/23/562978123.db2.gz XJKUKSDLYFGOEX-UHFFFAOYSA-N 0 2 473.689 5.422 1 30 JKEFLN O=C([O-])CCCCO/N=C(\c1ccc(Br)cc1)[C@@H](Cc1ccccc1)n1cc[nH+]c1 ZINC000013738909 562986589 /nfs/dbraw/zinc/98/65/89/562986589.db2.gz ROCZUWRISOHFGY-OETJPTMFSA-N 0 2 470.367 5.105 1 30 JKEFLN Cc1cc(SC2=C([O-])O[C@](CCc3c[nH+]c[nH]3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026398783 563027501 /nfs/dbraw/zinc/02/75/01/563027501.db2.gz FSUKZRKFYMKCBB-VWLOTQADSA-N 0 2 458.624 5.344 1 30 JKEFLN C/C(=N\OCCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027212039 563042113 /nfs/dbraw/zinc/04/21/13/563042113.db2.gz RTWUMNZQXDWRGR-LBYSXPAKSA-N 0 2 474.582 5.457 1 30 JKEFLN CCCCC(C)=CC=C(C)C(=O)c1c(O)cc([C@@H](C)Cc2ccc(NC(=O)OC)cc2)oc1=O ZINC000028397063 563063890 /nfs/dbraw/zinc/06/38/90/563063890.db2.gz ABXAONHTLXVCQW-GEWCJZPKSA-N 0 2 467.562 6.135 1 30 JKEFLN CC1(C)[C@H](/C=C/C=C2C[C@@H](O)C[C@H](O)C2)CC[C@]1(C)CC#CC(O)(C(F)(F)F)C(F)(F)F ZINC000029346337 563101356 /nfs/dbraw/zinc/10/13/56/563101356.db2.gz CJGMUVPMAKKLKA-LLOUZACUSA-N 0 2 468.478 5.066 1 30 JKEFLN CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2c1C(=O)C(=O)c1ccccc1-2 ZINC000038152115 563132361 /nfs/dbraw/zinc/13/23/61/563132361.db2.gz IDMBWYFOZLKOAJ-UHFFFAOYSA-N 0 2 461.562 5.003 1 30 JKEFLN COc1ccc(Br)cc1/C=C/C(=O)c1c(O)cc(/C=C/c2ccc(N(C)C)cc2)oc1=O ZINC000040421409 563141535 /nfs/dbraw/zinc/14/15/35/563141535.db2.gz AHGYLHPHMRGXIH-GNXRPPCSSA-N 0 2 496.357 5.249 1 30 JKEFLN CCCCCCCCCCCCCCO[C@@H](COCC)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000043562056 563170460 /nfs/dbraw/zinc/17/04/60/563170460.db2.gz MMSFNIWHYXPAGS-VWLOTQADSA-N 0 2 476.658 6.944 1 30 JKEFLN N#Cc1c(=O)[nH]c(-c2c(O)ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1ccc(Cl)cc1 ZINC000045285641 563183893 /nfs/dbraw/zinc/18/38/93/563183893.db2.gz OSKDSXAFHUFHIF-UHFFFAOYSA-N 0 2 466.880 6.125 1 30 JKEFLN COc1ccc(-c2cc(-c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)[nH]c(=O)c2C#N)cc1 ZINC000045286292 563184054 /nfs/dbraw/zinc/18/40/54/563184054.db2.gz ZPMZCKCYSSFZPN-UHFFFAOYSA-N 0 2 462.461 5.480 1 30 JKEFLN C=C1CC[C@H]([C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 ZINC000100784289 571841601 /nfs/dbraw/zinc/84/16/01/571841601.db2.gz OOAOETHJYYAVCC-TXNSOISKSA-N 0 2 472.622 5.718 1 30 endogenous,in-man JKEFLN C=C1CC[C@H]([C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12 ZINC000014584612 574413509 /nfs/dbraw/zinc/41/35/09/574413509.db2.gz OOAOETHJYYAVCC-XYAGCMGWSA-N 0 2 472.622 5.718 1 30 endogenous,in-man JKEFLN CC[C@@H]1C[C@@H]2CC[C@H]1Cc1cc(cc3ccccc31)Cc1cc(cc(OC)c1O)C=CC(O)=CC2=O ZINC000103529774 560050987 /nfs/dbraw/zinc/05/09/87/560050987.db2.gz LJIIBXDXIGEHIJ-AVNVMNSPSA-N 0 2 482.620 6.685 1 30 biogenic,in-vitro JKEFLN CCCCOC([O-])=NS(=O)(=O)c1sc(CCCC)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000003948026 562930603 /nfs/dbraw/zinc/93/06/03/562930603.db2.gz LTJMWCDMMKPNCW-UHFFFAOYSA-N 0 2 475.636 5.422 1 30 JKEFLN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CCCC)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000003948026 562930604 /nfs/dbraw/zinc/93/06/04/562930604.db2.gz LTJMWCDMMKPNCW-UHFFFAOYSA-N 0 2 475.636 5.422 1 30 JKEFLN CCn1c2ccccc2c2cc(/N=C3/SC(CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21 ZINC000013136256 562961633 /nfs/dbraw/zinc/96/16/33/562961633.db2.gz OUEYMVMJDVMZAW-ZGGJALHESA-N 0 2 486.597 5.413 1 30 JKEFLN CCn1c2ccccc2c2cc(/N=C3/S[C@@H](CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21 ZINC000013136256 562961635 /nfs/dbraw/zinc/96/16/35/562961635.db2.gz OUEYMVMJDVMZAW-ZGGJALHESA-N 0 2 486.597 5.413 1 30 JKEFLN O=C([O-])CCCCO/N=C(\c1ccc(Br)cc1)[C@H](Cc1ccccc1)n1cc[nH+]c1 ZINC000013738910 562986609 /nfs/dbraw/zinc/98/66/09/562986609.db2.gz ROCZUWRISOHFGY-QLZSYIJGSA-N 0 2 470.367 5.105 1 30 JKEFLN CCOC(=O)c1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 ZINC000026027325 563022154 /nfs/dbraw/zinc/02/21/54/563022154.db2.gz NWERBLFJSWRWRS-OQLLNIDSSA-N 0 2 453.494 5.592 1 30 JKEFLN CC/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027203230 563041556 /nfs/dbraw/zinc/04/15/56/563041556.db2.gz QMIRYAIGBBPWGB-JJMKSGPCSA-N 0 2 474.582 5.457 1 30 JKEFLN CCCCC(C)=CC=C(C)C(=O)c1c(O)cc([C@H](C)Cc2ccc(NC(=O)OC)cc2)oc1=O ZINC000028397067 563063859 /nfs/dbraw/zinc/06/38/59/563063859.db2.gz ABXAONHTLXVCQW-XIASVHCJSA-N 0 2 467.562 6.135 1 30 JKEFLN CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(-c4noc(=O)[nH]4)ccc32)cc1 ZINC000036310677 563125668 /nfs/dbraw/zinc/12/56/68/563125668.db2.gz JYJSGIGNRCHKNP-UHFFFAOYSA-N 0 2 461.562 5.536 1 30 JKEFLN CCCCCCCCCCCC[C@H](C)SC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349761 563126690 /nfs/dbraw/zinc/12/66/90/563126690.db2.gz OHHALAJLLJEUTC-QHCPKHFHSA-N 0 2 477.755 9.575 1 30 JKEFLN O=S(=O)(c1nc(-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1)C(F)(F)C(F)F ZINC000040505901 563145039 /nfs/dbraw/zinc/14/50/39/563145039.db2.gz VWLAYKHCLJSRSE-UHFFFAOYSA-N 0 2 486.796 6.048 1 30 JKEFLN O=S(=O)(c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(Cl)cc2)[nH]1)C(F)(F)C(F)F ZINC000040505901 563145040 /nfs/dbraw/zinc/14/50/40/563145040.db2.gz VWLAYKHCLJSRSE-UHFFFAOYSA-N 0 2 486.796 6.048 1 30 JKEFLN CCCCCCCCCCCCSC(=O)NC(=O)Sc1c(C(C)C)cccc1C(C)C ZINC000043273977 563169103 /nfs/dbraw/zinc/16/91/03/563169103.db2.gz PFNZJSAJBBMSHQ-UHFFFAOYSA-N 0 2 465.769 9.509 1 30 JKEFLN CN(C)c1ccc(-c2cc(-c3c(O)ccc4c(-c5ccccc5)cc(=O)oc43)[nH]c(=O)c2C#N)cc1 ZINC000045286446 563184071 /nfs/dbraw/zinc/18/40/71/563184071.db2.gz HCIZHRADFXIIRC-UHFFFAOYSA-N 0 2 475.504 5.538 1 30 JKEFLN C=C1CC[C@H]([C@@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 ZINC000100784290 571841686 /nfs/dbraw/zinc/84/16/86/571841686.db2.gz OOAOETHJYYAVCC-JCMXEXDNSA-N 0 2 472.622 5.718 1 30 endogenous,in-man JKEFLN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000013151869 562961874 /nfs/dbraw/zinc/96/18/74/562961874.db2.gz QTVFNUICLHWCHG-NRFANRHFSA-N 0 2 490.386 5.155 3 30 JKEFLN CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761697 562990147 /nfs/dbraw/zinc/99/01/47/562990147.db2.gz ULRNZWUMNJXISM-QFIPXVFZSA-N 0 2 492.597 5.219 1 30 JKEFLN Cc1cc(SC2=C([O-])O[C@@](CCc3c[nH+]c[nH]3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO ZINC000026398779 563027459 /nfs/dbraw/zinc/02/74/59/563027459.db2.gz FSUKZRKFYMKCBB-RUZDIDTESA-N 0 2 458.624 5.344 1 30 JKEFLN C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1cccc(-c2ccccc2)c1 ZINC000027208466 563041846 /nfs/dbraw/zinc/04/18/46/563041846.db2.gz YNCLTBZLTCIELL-WVWWYIFQSA-N 0 2 460.555 5.067 1 30 JKEFLN C/C(=N\OCCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027212034 563042127 /nfs/dbraw/zinc/04/21/27/563042127.db2.gz RTWUMNZQXDWRGR-CSLYNHGHSA-N 0 2 474.582 5.457 1 30 JKEFLN CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)Cc2cccc(NC(=O)OC)c2)oc1=O ZINC000028374145 563062630 /nfs/dbraw/zinc/06/26/30/563062630.db2.gz BGLUGQYSSKZLMR-QFGRYDHGSA-N 0 2 467.562 6.135 1 30 JKEFLN C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cccc(F)c2C(F)(F)F)cc1F ZINC000036161692 563123167 /nfs/dbraw/zinc/12/31/67/563123167.db2.gz ODPQRCPMNOFSHO-SNVBAGLBSA-N 0 2 480.355 5.039 1 30 JKEFLN CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c[nH+]c(C)c2)cc1 ZINC000038455240 563134522 /nfs/dbraw/zinc/13/45/22/563134522.db2.gz FTQCYFZKKZBBDO-UHFFFAOYSA-N 0 2 489.663 5.586 1 30 JKEFLN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c[nH+]c(C)c2)cc1 ZINC000038455240 563134523 /nfs/dbraw/zinc/13/45/23/563134523.db2.gz FTQCYFZKKZBBDO-UHFFFAOYSA-N 0 2 489.663 5.586 1 30 JKEFLN CC(C)=CCC/C(C)=C\C[C@@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(=O)c-3c(O)c21 ZINC000040379354 563137225 /nfs/dbraw/zinc/13/72/25/563137225.db2.gz FZFFGBOPCQADGY-MZVPZLGGSA-N 0 2 464.558 6.363 1 30 biogenic,in-vitro JKEFLN CC(C)=CCC/C(C)=C\C[C@@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(O)c3c(=O)c21 ZINC000040379354 563137226 /nfs/dbraw/zinc/13/72/26/563137226.db2.gz FZFFGBOPCQADGY-MZVPZLGGSA-N 0 2 464.558 6.363 1 30 biogenic,in-vitro JKEFLN CCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000043504337 563170198 /nfs/dbraw/zinc/17/01/98/563170198.db2.gz YILRWFWQQYZZBA-UHFFFAOYSA-N 0 2 463.540 7.767 1 30 JKEFLN CCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 ZINC000043504278 563170202 /nfs/dbraw/zinc/17/02/02/563170202.db2.gz MLFDXOXPAUGQAE-UHFFFAOYSA-N 0 2 478.460 7.733 1 30 JKEFLN CCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 ZINC000043664291 563170917 /nfs/dbraw/zinc/17/09/17/563170917.db2.gz VQSNGGPWFMAUJM-UHFFFAOYSA-N 0 2 474.439 7.511 1 30 JKEFLN COc1cc(Cn2ccc3cccc(C=CC(=O)NS(=O)(=O)c4cccs4)c32)cc(OC)c1 ZINC000045254150 563182348 /nfs/dbraw/zinc/18/23/48/563182348.db2.gz KKFLMAMECVREGK-CMDGGOBGSA-N 0 2 482.583 5.127 1 30 JKEFLN O=C(C=Cc1cccc2ccn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cccs1 ZINC000045334582 563189529 /nfs/dbraw/zinc/18/95/29/563189529.db2.gz UQEWWXSQAINMCT-VQHVLOKHSA-N 0 2 491.421 6.417 1 30 JKEFLN C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C ZINC000045386682 563194568 /nfs/dbraw/zinc/19/45/68/563194568.db2.gz IEWHEHWXBLPFER-UWIODJJLSA-N 0 2 454.607 6.213 1 30 JKEFLN O=C(/C=C/c1ccc(O)c(-c2cc(C(=O)/C=C/c3ccc(O)cc3)c(O)cc2O)c1)c1ccccc1 ZINC000049068929 563201051 /nfs/dbraw/zinc/20/10/51/563201051.db2.gz CHGGBRRICHDIJL-UAUIHIKDSA-N 0 2 478.500 5.968 1 30 JKEFLN CC[C@@H]1CCC(=O)C=C(O)C=Cc2cc(OC)c(O)c3c2C=Cc2c(cc4ccccc4c2CC1)C3 ZINC000085599659 291583434 /nfs/dbraw/zinc/58/34/34/291583434.db2.gz HUHCXBGTOOBRTO-ZAHGZRRWSA-N 0 2 480.604 6.923 1 30 biogenic,in-vitro JKEFLN CC[C@@H]1CCC(=O)C=C(O)C=Cc2cc(c(O)c(OC)c2)Cc2cc3ccccc3c(c2)CC1 ZINC000085599661 291583506 /nfs/dbraw/zinc/58/35/06/291583506.db2.gz SHQGFCGUSBQHLW-YPNIWSFNSA-N 0 2 456.582 6.439 1 30 biogenic,in-vitro JKEFLN CC[C@H]1CCC(=O)C=C(O)C2=Cc3cc(OC)c(O)c(c3CC2)Cc2cc3ccccc3c(c2)CC1 ZINC000085596478 560063473 /nfs/dbraw/zinc/06/34/73/560063473.db2.gz CVCLCEXSRHBTJV-HXUWFJFHSA-N 0 2 482.620 6.755 1 30 biogenic,in-vitro JKEFLN CC(C)=CCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)CC(=O)C3(CC=C(C)C)CC=C(C)C ZINC000015215604 560229374 /nfs/dbraw/zinc/22/93/74/560229374.db2.gz CAMZGZXMXKJMGF-UHFFFAOYSA-N 0 2 460.614 7.500 1 30 biogenic,in-vitro JKEFLN N#Cc1ccc(Cn2c[nH+]cc2CNc2ccc(-c3cccc(C(=O)[O-])c3)c(-c3ccccc3)c2)cc1 ZINC000013471843 562965683 /nfs/dbraw/zinc/96/56/83/562965683.db2.gz LANNGAZONSVWID-UHFFFAOYSA-N 0 2 484.559 6.447 1 30 JKEFLN Cc1ccc(NC(=O)C(=O)C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(C)c1 ZINC000017214683 563013804 /nfs/dbraw/zinc/01/38/04/563013804.db2.gz FNHZXNAMZYZLPH-JOCHJYFZSA-N 0 2 451.551 5.909 1 30 JKEFLN Cc1ccc(NC(=O)C(=O)[C@@H](C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(C)c1 ZINC000017214683 563013805 /nfs/dbraw/zinc/01/38/05/563013805.db2.gz FNHZXNAMZYZLPH-JOCHJYFZSA-N 0 2 451.551 5.909 1 30 JKEFLN Cc1c2cc(Cl)ccc2sc1S(=O)(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1 ZINC000026381590 563026749 /nfs/dbraw/zinc/02/67/49/563026749.db2.gz OBNGDSYHPHZPES-UHFFFAOYSA-N 0 2 465.836 6.066 1 30 JKEFLN C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1cccc(-c2ccccc2)c1 ZINC000027208462 563041878 /nfs/dbraw/zinc/04/18/78/563041878.db2.gz YNCLTBZLTCIELL-USMPFQSLSA-N 0 2 460.555 5.067 1 30 JKEFLN C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccc1-c1ccccc1 ZINC000027211542 563042050 /nfs/dbraw/zinc/04/20/50/563042050.db2.gz CNCXMJDABCDJPB-WVWWYIFQSA-N 0 2 460.555 5.067 1 30 JKEFLN C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O ZINC000029393588 563101985 /nfs/dbraw/zinc/10/19/85/563101985.db2.gz YABIUJHNICTUHY-WJFQVCTQSA-N 0 2 480.489 5.233 1 30 JKEFLN O=C(C=Cc1ccccc1[S@](=O)c1ccc2ccccc2c1)NS(=O)(=O)c1cccs1 ZINC000034311668 563112987 /nfs/dbraw/zinc/11/29/87/563112987.db2.gz YIGSMQRXKLAAOJ-RYHDWCGISA-N 0 2 467.593 5.427 1 30 JKEFLN CCCCCCCCCCCCCCS(=O)(=O)N=C(O)Nc1c(OC)cc(OC)cc1OC ZINC000043273904 563169114 /nfs/dbraw/zinc/16/91/14/563169114.db2.gz UGJTWTVITVOOLD-UHFFFAOYSA-N 0 2 486.675 6.069 1 30 JKEFLN CCCCCCCCCC(=O)c1ccc(O)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1 ZINC000043504157 563170229 /nfs/dbraw/zinc/17/02/29/563170229.db2.gz JALPBSLMIUPEPI-UHFFFAOYSA-N 0 2 450.406 6.952 1 30 JKEFLN CCCCCCCCCCCCCCO[C@H](COCC)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000043562057 563170470 /nfs/dbraw/zinc/17/04/70/563170470.db2.gz MMSFNIWHYXPAGS-RUZDIDTESA-N 0 2 476.658 6.944 1 30 JKEFLN CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 ZINC000044201676 563171877 /nfs/dbraw/zinc/17/18/77/563171877.db2.gz UQJAQNVEZDKSNG-UHFFFAOYSA-N 0 2 496.467 6.321 1 30 JKEFLN CCCCCCCCCCCC(=O)NCCc1cc(Br)c(O)c(Br)c1 ZINC000044387334 563172391 /nfs/dbraw/zinc/17/23/91/563172391.db2.gz JHEQUHZJDSLXLP-UHFFFAOYSA-N 0 2 477.281 6.497 1 30 JKEFLN O=C(C=Cc1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c21)NS(=O)(=O)c1cccs1 ZINC000045317692 563187619 /nfs/dbraw/zinc/18/76/19/563187619.db2.gz IBOCDXQRWPZNDI-MDZDMXLPSA-N 0 2 490.528 6.129 1 30 JKEFLN O=C(C=Cc1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cccs1 ZINC000049067521 563200804 /nfs/dbraw/zinc/20/08/04/563200804.db2.gz WELKDCSOSYGBRH-OUKQBFOZSA-N 0 2 488.590 5.349 1 30 JKEFLN CCCCCCCCCCCCCCCCCC(=O)Oc1coc2cc(O)cc(O)c2c1=O ZINC000049780598 563203585 /nfs/dbraw/zinc/20/35/85/563203585.db2.gz JJZRPYYSAANZLG-UHFFFAOYSA-N 0 2 460.611 7.371 1 30 JKEFLN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C[N@H+]2CCSC2)cc1 ZINC000049807807 563204278 /nfs/dbraw/zinc/20/42/78/563204278.db2.gz GMUQPDXQQKCKDS-UHFFFAOYSA-N 0 2 496.720 5.539 1 30 JKEFLN CCCCOC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C[N@@H+]2CCSC2)cc1 ZINC000049807807 563204277 /nfs/dbraw/zinc/20/42/77/563204277.db2.gz GMUQPDXQQKCKDS-UHFFFAOYSA-N 0 2 496.720 5.539 1 30 JKEFLN C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000003946528 562930484 /nfs/dbraw/zinc/93/04/84/562930484.db2.gz QQVOFOVRFDSEBY-USMPFQSLSA-N 0 2 460.555 5.067 1 30 JKEFLN Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000013151866 562961757 /nfs/dbraw/zinc/96/17/57/562961757.db2.gz MQKGOGPPNXCWRF-OAQYLSRUSA-N 0 2 480.380 5.700 3 30 JKEFLN Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000013151867 562961767 /nfs/dbraw/zinc/96/17/67/562961767.db2.gz MQKGOGPPNXCWRF-NRFANRHFSA-N 0 2 480.380 5.700 3 30 JKEFLN C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000013908733 563004426 /nfs/dbraw/zinc/00/44/26/563004426.db2.gz QQVOFOVRFDSEBY-WVWWYIFQSA-N 0 2 460.555 5.067 1 30 JKEFLN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1ccc(Br)cc1 ZINC000018246075 563014669 /nfs/dbraw/zinc/01/46/69/563014669.db2.gz ATLCZWDEYFPENC-XSMOSBQLSA-N 0 2 495.402 5.005 1 30 JKEFLN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1ccc(Br)cc1 ZINC000018246075 563014670 /nfs/dbraw/zinc/01/46/70/563014670.db2.gz ATLCZWDEYFPENC-XSMOSBQLSA-N 0 2 495.402 5.005 1 30 JKEFLN O=C(C=Cc1ccccc1[S@@](=O)c1ccc2ccccc2c1)NS(=O)(=O)c1cccs1 ZINC000034311669 563112979 /nfs/dbraw/zinc/11/29/79/563112979.db2.gz YIGSMQRXKLAAOJ-NBIVFMIFSA-N 0 2 467.593 5.427 1 30 JKEFLN CC(C)=CCC/C(C)=C\C[C@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(=O)c-3c(O)c21 ZINC000040379355 563137214 /nfs/dbraw/zinc/13/72/14/563137214.db2.gz FZFFGBOPCQADGY-SDDFVSCRSA-N 0 2 464.558 6.363 1 30 JKEFLN CC(C)=CCC/C(C)=C\C[C@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(O)c3c(=O)c21 ZINC000040379355 563137215 /nfs/dbraw/zinc/13/72/15/563137215.db2.gz FZFFGBOPCQADGY-SDDFVSCRSA-N 0 2 464.558 6.363 1 30 JKEFLN CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000043307670 563169451 /nfs/dbraw/zinc/16/94/51/563169451.db2.gz UEPSDGFWYKNVLQ-UHFFFAOYSA-N 0 2 485.568 6.578 1 30 JKEFLN CCCCCCCCCCCCCCCCCCOC(=O)c1coc2cc(O)cc(O)c2c1=O ZINC000049781202 563203588 /nfs/dbraw/zinc/20/35/88/563203588.db2.gz KKYVHBHHTFKPCO-UHFFFAOYSA-N 0 2 474.638 7.623 1 30 JKEFLN CC[C@H]1CCC(=O)C=C(O)C=Cc2cc(OC)c(O)c(c2)[C@@H](CC)c2cc3ccccc3c(c2)CC1 ZINC000103529752 560050974 /nfs/dbraw/zinc/05/09/74/560050974.db2.gz CXMTXCAWTMOXRI-NTDYMLGNSA-N 0 2 484.636 7.390 1 30 biogenic,in-vitro JKEFLN COc1cc2c(cc1O)[C@H](c1ccccc1)C#CC[C@@H](CCC1CCCCC1)C(=O)[C@H](O)C(=O)CC2 ZINC000085631575 560067860 /nfs/dbraw/zinc/06/78/60/560067860.db2.gz XICJLTOMORHRDY-RUANNXQISA-N 0 2 488.624 5.348 1 30 biogenic,in-vitro JKEFLN Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000001033017 562919645 /nfs/dbraw/zinc/91/96/45/562919645.db2.gz XFWGBXCAZQDMAN-BHGWPJFGSA-N 0 2 469.777 6.212 1 30 JKEFLN Cc1ccc(NC(=O)C(=O)C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(C)c1 ZINC000001630167 562921781 /nfs/dbraw/zinc/92/17/81/562921781.db2.gz FNHZXNAMZYZLPH-QFIPXVFZSA-N 0 2 451.551 5.909 1 30 JKEFLN Cc1ccc(NC(=O)C(=O)[C@H](C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(C)c1 ZINC000001630167 562921783 /nfs/dbraw/zinc/92/17/83/562921783.db2.gz FNHZXNAMZYZLPH-QFIPXVFZSA-N 0 2 451.551 5.909 1 30 JKEFLN CCCCOCC(=O)[N-]S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000003948024 562930510 /nfs/dbraw/zinc/93/05/10/562930510.db2.gz LVOSHIKIHCLWMB-UHFFFAOYSA-N 0 2 489.663 5.320 1 30 JKEFLN COc1cc(S(=O)(=O)Nc2nc(-c3ccc(/N=C/c4cccs4)cc3)cs2)ccc1Cl ZINC000005579567 562934250 /nfs/dbraw/zinc/93/42/50/562934250.db2.gz FNDYNJOMOLIALY-FSJBWODESA-N 0 2 490.031 6.085 1 30 JKEFLN Cc1ccc2nc(Cl)c(/C=N/N3C(=O)/C(=C/c4ccccc4S)N=C3c3ccccc3)cc2c1 ZINC000006019488 562936562 /nfs/dbraw/zinc/93/65/62/562936562.db2.gz NNWGRVIPRWMCEO-KWOCPRBISA-N 0 2 482.996 6.149 1 30 JKEFLN CC(C)=CCC/C(C)=C/C[C@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(=O)c-3c(O)c21 ZINC000015252028 563011430 /nfs/dbraw/zinc/01/14/30/563011430.db2.gz FZFFGBOPCQADGY-NIWNRFCXSA-N 0 2 464.558 6.363 1 30 JKEFLN CC(C)=CCC/C(C)=C/C[C@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(O)c3c(=O)c21 ZINC000015252028 563011432 /nfs/dbraw/zinc/01/14/32/563011432.db2.gz FZFFGBOPCQADGY-NIWNRFCXSA-N 0 2 464.558 6.363 1 30 JKEFLN C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccc1-c1ccccc1 ZINC000027211538 563042019 /nfs/dbraw/zinc/04/20/19/563042019.db2.gz CNCXMJDABCDJPB-USMPFQSLSA-N 0 2 460.555 5.067 1 30 JKEFLN O=C(C=Cc1ccc(F)cc1F)c1ccc(NC(O)=NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000028712211 563076888 /nfs/dbraw/zinc/07/68/88/563076888.db2.gz WLWKELCNJZMKAJ-UUILKARUSA-N 0 2 476.888 5.229 1 30 JKEFLN Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)c(Cl)cc1[C@H](C#N)c1ccc(Cl)cc1 ZINC000029556602 563106683 /nfs/dbraw/zinc/10/66/83/563106683.db2.gz GVBSSRXXSNSBIG-QGZVFWFLSA-N 0 2 480.178 7.222 1 30 JKEFLN CC(C)Cc1cc(-c2ccc(Cn3cc[nH+]c3)cc2)c(S(=O)(=O)[N-]C(=O)OC(C)(C)C)s1 ZINC000034312266 563113153 /nfs/dbraw/zinc/11/31/53/563113153.db2.gz QLRSKAAYDHYZTC-UHFFFAOYSA-N 0 2 475.636 5.276 1 30 JKEFLN C=CC(C)(C)c1[nH]c2ccccc2c1C1C(=O)C(=CC=C(C)C)C(c2c[nH]c3ccccc32)=C(O)C1=O ZINC000034470972 563113695 /nfs/dbraw/zinc/11/36/95/563113695.db2.gz HBMHEGGZNWXZRA-UHFFFAOYSA-N 0 2 490.603 7.344 1 30 in-vitro JKEFLN O=C(C=Cc1ccccc1Sc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1 ZINC000038452400 563134545 /nfs/dbraw/zinc/13/45/45/563134545.db2.gz BYCBXQPBXJURRW-WYMLVPIESA-N 0 2 451.594 6.411 1 30 JKEFLN O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1)C(F)(F)C(F)F ZINC000044181909 563171854 /nfs/dbraw/zinc/17/18/54/563171854.db2.gz KGGSEZFZFXZCAX-UHFFFAOYSA-N 0 2 470.341 5.533 1 30 JKEFLN O=S(=O)(c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F ZINC000044181909 563171855 /nfs/dbraw/zinc/17/18/55/563171855.db2.gz KGGSEZFZFXZCAX-UHFFFAOYSA-N 0 2 470.341 5.533 1 30 JKEFLN O=C(C=Cc1cccc2ccn(Cc3ccc4ccccc4c3)c21)NS(=O)(=O)c1cccs1 ZINC000045253150 563181929 /nfs/dbraw/zinc/18/19/29/563181929.db2.gz BEQMJPPFUNGRON-OUKQBFOZSA-N 0 2 472.591 6.263 1 30 JKEFLN O=C(C=Cc1cccc2ccn(Cc3ccccc3-c3ccccc3)c21)NS(=O)(=O)c1cccs1 ZINC000045253257 563182022 /nfs/dbraw/zinc/18/20/22/563182022.db2.gz BCXVIGXTTLNQNH-FOCLMDBBSA-N 0 2 498.629 6.777 1 30 JKEFLN O=C(C=Cc1cccc2ccn(Cc3ccccc3C(F)(F)F)c21)NS(=O)(=O)c1cccs1 ZINC000045316194 563187454 /nfs/dbraw/zinc/18/74/54/563187454.db2.gz ZSRUCIAUQMVCOW-ZHACJKMWSA-N 0 2 490.528 6.129 1 30 JKEFLN C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C ZINC000045386678 563194552 /nfs/dbraw/zinc/19/45/52/563194552.db2.gz IEWHEHWXBLPFER-DAZKRMNKSA-N 0 2 454.607 6.213 1 30 JKEFLN C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)[C@H](CC(C)C)c1c(O)c(C=O)c(O)c(C=O)c1O)C2(C)C ZINC000045386686 563194576 /nfs/dbraw/zinc/19/45/76/563194576.db2.gz IEWHEHWXBLPFER-YCGSZVSWSA-N 0 2 454.607 6.213 1 30 JKEFLN CCn1c2ccccc2c2cc(/N=C3/SC(CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21 ZINC000061880698 563209652 /nfs/dbraw/zinc/20/96/52/563209652.db2.gz OUEYMVMJDVMZAW-IVMFAJHQSA-N 0 2 486.597 5.413 1 30 JKEFLN CCn1c2ccccc2c2cc(/N=C3/S[C@H](CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21 ZINC000061880698 563209653 /nfs/dbraw/zinc/20/96/53/563209653.db2.gz OUEYMVMJDVMZAW-IVMFAJHQSA-N 0 2 486.597 5.413 1 30 JKEFLN CCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 ZINC000001612694 562921596 /nfs/dbraw/zinc/92/15/96/562921596.db2.gz VUSCVHCFWRPBAB-UHFFFAOYSA-N 0 2 457.514 5.798 1 30 JKEFLN O=C([O-])CCCCO/N=C(/[C@@H](Cc1ccc(C(F)(F)F)cc1)n1cc[nH+]c1)C1CCCCC1 ZINC000011687209 562957461 /nfs/dbraw/zinc/95/74/61/562957461.db2.gz IUHMDZPSXPCUFY-HUXMSJMZSA-N 0 2 465.516 5.894 1 30 JKEFLN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000013151868 562961778 /nfs/dbraw/zinc/96/17/78/562961778.db2.gz QTVFNUICLHWCHG-OAQYLSRUSA-N 0 2 490.386 5.155 3 30 JKEFLN CC(C)=CCC/C(C)=C/C[C@@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(=O)c-3c(O)c21 ZINC000015252024 563011438 /nfs/dbraw/zinc/01/14/38/563011438.db2.gz FZFFGBOPCQADGY-QXTIMZJGSA-N 0 2 464.558 6.363 1 30 biogenic,in-vitro JKEFLN CC(C)=CCC/C(C)=C/C[C@@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc(O)cc(O)c3c(=O)c21 ZINC000015252024 563011439 /nfs/dbraw/zinc/01/14/39/563011439.db2.gz FZFFGBOPCQADGY-QXTIMZJGSA-N 0 2 464.558 6.363 1 30 biogenic,in-vitro JKEFLN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1ccc(Br)cc1 ZINC000018246077 563014656 /nfs/dbraw/zinc/01/46/56/563014656.db2.gz ATLCZWDEYFPENC-SDZWUPGVSA-N 0 2 495.402 5.005 1 30 JKEFLN O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccccn2)C1=O)Nc1ccc(Br)cc1 ZINC000018246077 563014658 /nfs/dbraw/zinc/01/46/58/563014658.db2.gz ATLCZWDEYFPENC-SDZWUPGVSA-N 0 2 495.402 5.005 1 30 JKEFLN CC/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027203224 563041505 /nfs/dbraw/zinc/04/15/05/563041505.db2.gz QMIRYAIGBBPWGB-WBWFXSCKSA-N 0 2 474.582 5.457 1 30 JKEFLN CCC/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027206137 563041678 /nfs/dbraw/zinc/04/16/78/563041678.db2.gz CARUBENMPHPZTJ-AZKKTWQGSA-N 0 2 488.609 5.848 1 30 JKEFLN CCC/C(=N\OCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1 ZINC000027206142 563041749 /nfs/dbraw/zinc/04/17/49/563041749.db2.gz CARUBENMPHPZTJ-PWFZDEGNSA-N 0 2 488.609 5.848 1 30 JKEFLN O=S(=O)(c1nc(-c2ccccc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1)C(F)(F)C(F)F ZINC000028220244 563057900 /nfs/dbraw/zinc/05/79/00/563057900.db2.gz QZGZHZBSWXSFEW-UHFFFAOYSA-N 0 2 452.351 5.394 1 30 JKEFLN O=S(=O)(c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccccc2)[nH]1)C(F)(F)C(F)F ZINC000028220244 563057902 /nfs/dbraw/zinc/05/79/02/563057902.db2.gz QZGZHZBSWXSFEW-UHFFFAOYSA-N 0 2 452.351 5.394 1 30 JKEFLN CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@@H](C)Cc2cccc(NC(=O)OC)c2)oc1=O ZINC000028374138 563062548 /nfs/dbraw/zinc/06/25/48/563062548.db2.gz BGLUGQYSSKZLMR-BXKXWNJISA-N 0 2 467.562 6.135 1 30 JKEFLN C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000028475079 563065925 /nfs/dbraw/zinc/06/59/25/563065925.db2.gz RFVJOFBDXHQCBK-QUALYTPQSA-N 0 2 458.598 7.788 1 30 JKEFLN O=C(C=Cc1ccc(F)cc1)c1ccc(NC(O)=NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000028712207 563076874 /nfs/dbraw/zinc/07/68/74/563076874.db2.gz KCYRRUIZQICGEM-LZWSPWQCSA-N 0 2 458.898 5.090 1 30 JKEFLN Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)c(Cl)cc1[C@@H](C#N)c1ccc(Cl)cc1 ZINC000029556599 563106633 /nfs/dbraw/zinc/10/66/33/563106633.db2.gz GVBSSRXXSNSBIG-KRWDZBQOSA-N 0 2 480.178 7.222 1 30 JKEFLN CCCCCCCCCCCCSC(=O)NC(=O)Oc1c(OC)cc(OC)cc1OC ZINC000036349817 563126712 /nfs/dbraw/zinc/12/67/12/563126712.db2.gz SXBMZFPINRHRDM-UHFFFAOYSA-N 0 2 455.617 6.575 1 30 JKEFLN CCCCCCCCCCCC[C@@H](C)SC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349758 563126728 /nfs/dbraw/zinc/12/67/28/563126728.db2.gz OHHALAJLLJEUTC-HSZRJFAPSA-N 0 2 477.755 9.575 1 30 JKEFLN CCCCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(OC)cc2)c1 ZINC000043307858 563169479 /nfs/dbraw/zinc/16/94/79/563169479.db2.gz BNFGNYHDNXFSFB-UHFFFAOYSA-N 0 2 475.651 6.348 1 30 JKEFLN CCCCCCCCCCCCCCCCCCCNC(=O)[C@H]([NH3+])CO[P@@](=O)([O-])O ZINC000043462868 563170060 /nfs/dbraw/zinc/17/00/60/563170060.db2.gz MVCZDGXFHMXEKK-OAQYLSRUSA-N 0 2 450.601 5.191 1 30 JKEFLN CCCCCCCCCCCCCCCCCCCNC(=O)[C@H]([NH3+])CO[P@](=O)([O-])O ZINC000043462868 563170061 /nfs/dbraw/zinc/17/00/61/563170061.db2.gz MVCZDGXFHMXEKK-OAQYLSRUSA-N 0 2 450.601 5.191 1 30 JKEFLN CCCCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2nc3ccccc3s2)c1 ZINC000043504268 563170215 /nfs/dbraw/zinc/17/02/15/563170215.db2.gz UJCQFKPTTQEFMT-UHFFFAOYSA-N 0 2 452.620 7.358 1 30 JKEFLN CCCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]([NH3+])CO[P@@](=O)([O-])O ZINC000043989841 563171492 /nfs/dbraw/zinc/17/14/92/563171492.db2.gz ICWBMIRCGJGFMF-QFIPXVFZSA-N 0 2 464.628 5.581 1 30 JKEFLN CCCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]([NH3+])CO[P@](=O)([O-])O ZINC000043989841 563171494 /nfs/dbraw/zinc/17/14/94/563171494.db2.gz ICWBMIRCGJGFMF-QFIPXVFZSA-N 0 2 464.628 5.581 1 30 JKEFLN Cc1ccc(Cn2ccc3cccc(C=CC(=O)NS(=O)(=O)c4cccs4)c32)cc1C ZINC000045245200 563181668 /nfs/dbraw/zinc/18/16/68/563181668.db2.gz BMDNYIKPUSORHV-ZHACJKMWSA-N 0 2 450.585 5.727 1 30 JKEFLN CCCCCCCC(=O)C=C(O)c1ccc2c(c1)cc(OC)c(O)c2Cc1ccc2ccccc2c1 ZINC000085630756 291577510 /nfs/dbraw/zinc/57/75/10/291577510.db2.gz IWKJXMYVMNWVRJ-UHFFFAOYSA-N 0 2 482.620 7.800 1 30 biogenic,in-vitro JKEFLN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Cl)cc(Cl)c1O ZINC000013555536 562973712 /nfs/dbraw/zinc/97/37/12/562973712.db2.gz PJPHMKHGQPLJID-QGZVFWFLSA-N 0 2 480.178 7.222 1 30 JKEFLN O=C(C=Cc1ccc(C=Cc2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1O ZINC000013761576 562990049 /nfs/dbraw/zinc/99/00/49/562990049.db2.gz VLPMDPRPICKPJS-LRPJOWSMSA-N 0 2 479.927 5.840 1 30 JKEFLN O=C(C=Cc1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1O ZINC000013761575 562990067 /nfs/dbraw/zinc/99/00/67/562990067.db2.gz PQQBUGBOBWUDPV-QDEBKDIKSA-N 0 2 483.915 5.249 1 30 JKEFLN CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 ZINC000013761698 562990244 /nfs/dbraw/zinc/99/02/44/562990244.db2.gz ULRNZWUMNJXISM-JOCHJYFZSA-N 0 2 492.597 5.219 1 30 JKEFLN O=C(C=Cc1cccc(C=Cc2ccc3ccccc3n2)c1)c1cc(OCc2nn[nH]n2)ccc1O ZINC000026023392 563022055 /nfs/dbraw/zinc/02/20/55/563022055.db2.gz HWJRCRHRKQMNQM-GBMJPCLJSA-N 0 2 475.508 5.099 1 30 JKEFLN C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000028475082 563065872 /nfs/dbraw/zinc/06/58/72/563065872.db2.gz RFVJOFBDXHQCBK-VGYPXPETSA-N 0 2 458.598 7.788 1 30 JKEFLN O=C(C=Cc1ccccc1S(=O)(=O)c1ccc2ccccc2c1)NS(=O)(=O)c1cccs1 ZINC000034025304 563111830 /nfs/dbraw/zinc/11/18/30/563111830.db2.gz MPULCWOKCNWWED-WYMLVPIESA-N 0 2 483.592 5.093 1 30 JKEFLN COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3c(Cl)cccc3Cl)c2)ccc1O ZINC000040861270 563150075 /nfs/dbraw/zinc/15/00/75/563150075.db2.gz CNENGSLFFFADHQ-CSKARUKUSA-N 0 2 478.353 5.405 1 30 JKEFLN CCCCCCCCC/C=C/S(=O)(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000043335481 563169629 /nfs/dbraw/zinc/16/96/29/563169629.db2.gz YALPHTGEBAKGSV-LTGZKZEYSA-N 0 2 468.688 7.873 1 30 JKEFLN CCCCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 ZINC000043834231 563171140 /nfs/dbraw/zinc/17/11/40/563171140.db2.gz FUWGODCTKQFVNW-UHFFFAOYSA-N 0 2 485.568 6.578 1 30 JKEFLN COc1ccc(Cn2ccc3cccc(C=CC(=O)NS(=O)(=O)c4cccs4)c32)cc1 ZINC000045317250 563187544 /nfs/dbraw/zinc/18/75/44/563187544.db2.gz NCCPZKACUQIMIR-FMIVXFBMSA-N 0 2 452.557 5.118 1 30 JKEFLN