smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000020444843 521850134 /nfs/dbraw/zinc/85/01/34/521850134.db2.gz GSLFFTCNGWFHEM-VVWDJWGFSA-N -1 0 410.517 2.105 50 30 HEEARM Cc1cc([O-])c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1cccs1)O2 ZINC000020591190 525314461 /nfs/dbraw/zinc/31/44/61/525314461.db2.gz RAQKZANCTCEKAS-PDGQHHTCSA-N -1 0 400.500 2.488 50 30 HEEARM C[C@@]1(CCc2ccccc2)NC(=O)N([N-]C(=O)c2cc(N3CCOCC3)ccn2)C1=O ZINC000023994692 525828529 /nfs/dbraw/zinc/82/85/29/525828529.db2.gz AOBXKIXMBXYIMC-QFIPXVFZSA-N -1 0 423.473 2.081 50 30 HEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000019794396 558283793 /nfs/dbraw/zinc/28/37/93/558283793.db2.gz KZGIZARUVKJWDD-INIZCTEOSA-N -1 0 400.318 2.397 50 30 HEEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)C[C@@H]1CCS(=O)(=O)C1 ZINC000070007599 558672928 /nfs/dbraw/zinc/67/29/28/558672928.db2.gz QKXCJSIXZSPGQT-JTQLQIEISA-N -1 0 410.311 2.228 50 30 HEEARM O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000017181000 558825086 /nfs/dbraw/zinc/82/50/86/558825086.db2.gz RYFDVUANILCDLL-OQLLNIDSSA-N -1 0 419.440 2.390 50 30 HEEARM CCc1c(C(=O)[N-]S(=O)(=O)c2ccc(CNC(N)=O)cc2)cnn1C(C)(C)C ZINC000048326406 568439784 /nfs/dbraw/zinc/43/97/84/568439784.db2.gz UFFUPKPVKWDGIL-UHFFFAOYSA-N -1 0 407.496 2.062 50 30 HEEARM COc1ccccc1C=NNC1=N[C@H](CC(=O)Nc2ccc(F)c(Cl)c2)C([O-])=N1 ZINC000071284717 569252095 /nfs/dbraw/zinc/25/20/95/569252095.db2.gz NMLNWTZARSLBGL-WPZNHYQYSA-N -1 0 417.828 2.294 50 30 HEEARM COC(=O)c1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1 ZINC000013063003 569408400 /nfs/dbraw/zinc/40/84/00/569408400.db2.gz QOEVQDSQKMIWKQ-CYBMUJFWSA-N -1 0 403.372 2.180 50 30 HEEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)nn2)cc1 ZINC000077197120 518477516 /nfs/dbraw/zinc/47/75/16/518477516.db2.gz BKIXLXBPCYJIEK-UHFFFAOYSA-N -1 0 414.447 2.197 50 30 HEEARM CCc1ccccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000020444839 521849889 /nfs/dbraw/zinc/84/98/89/521849889.db2.gz GSLFFTCNGWFHEM-NOJWBWKLSA-N -1 0 410.517 2.105 50 30 HEEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cccc(OC(=O)c3cccc(F)c3)c2)NC1=O ZINC000016115549 558772670 /nfs/dbraw/zinc/77/26/70/558772670.db2.gz QUOUBNIVQCRRQO-SBUZPKSBSA-N -1 0 415.402 2.441 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000005516373 560604429 /nfs/dbraw/zinc/60/44/29/560604429.db2.gz JKQLJCUTVNOPRJ-BFESSNOMSA-N -1 0 416.908 2.196 50 30 HEEARM Cc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000005516533 560604506 /nfs/dbraw/zinc/60/45/06/560604506.db2.gz DUFXVANAMDMKCT-VVWDJWGFSA-N -1 0 410.517 2.160 50 30 HEEARM Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)c1c([O-])n(C)c(=O)n(C)c1=O ZINC000101901776 560803720 /nfs/dbraw/zinc/80/37/20/560803720.db2.gz QHFYVVRIWKLBCO-UHFFFAOYSA-N -1 0 406.398 2.264 50 30 HEEARM CCS(=O)(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)c2cscc2C)s1 ZINC000095456184 568617465 /nfs/dbraw/zinc/61/74/65/568617465.db2.gz HVSQINLUCUTAEF-UHFFFAOYSA-N -1 0 422.575 2.293 50 30 HEEARM C=C(C)C[C@@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000002095946 568844392 /nfs/dbraw/zinc/84/43/92/568844392.db2.gz YVNOQYLCFXZBIS-PTGRRLNYSA-N -1 0 413.470 2.448 50 30 HEEARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)c(OC)c3)C2=O)cc1 ZINC000006405510 569047044 /nfs/dbraw/zinc/04/70/44/569047044.db2.gz JLUWQNWWUGYXTP-LFIBNONCSA-N -1 0 407.382 2.273 50 30 HEEARM Cc1c(NN=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000017056559 569272720 /nfs/dbraw/zinc/27/27/20/569272720.db2.gz CWCKGKCVPOGAFR-JJIBRWJFSA-N -1 0 418.413 2.376 50 30 HEEARM C=CCSc1nnc([N-]C(=O)c2nc(S(=O)(=O)CC)ncc2Cl)s1 ZINC000008868066 571129690 /nfs/dbraw/zinc/12/96/90/571129690.db2.gz ZRLKXEHBIHZRRI-UHFFFAOYSA-N -1 0 405.914 2.306 50 30 HEEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000002131833 557316738 /nfs/dbraw/zinc/31/67/38/557316738.db2.gz UHFVWQMHKKIFHV-UHFFFAOYSA-N -1 0 408.348 2.420 50 30 HEEARM COc1cc(/C=N/N=C2/S[C@H](CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O ZINC000005101719 557635832 /nfs/dbraw/zinc/63/58/32/557635832.db2.gz JTEXOMRXEJFSAL-WSBTXBSGSA-N -1 0 415.427 2.420 50 30 HEEARM Cc1cc(C)c(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000013115544 558516115 /nfs/dbraw/zinc/51/61/15/558516115.db2.gz DMTKUPITYDFFGU-QSGFHZNJSA-N -1 0 424.544 2.468 50 30 HEEARM CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013548208 558843326 /nfs/dbraw/zinc/84/33/26/558843326.db2.gz YPHAYFLTWWLPTN-NUTKFTJISA-N -1 0 402.451 2.499 50 30 biogenic HEEARM Cc1ccc(C)c(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005488660 560597658 /nfs/dbraw/zinc/59/76/58/560597658.db2.gz YKWSHMXRCXLATA-NOJWBWKLSA-N -1 0 410.517 2.160 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000005489429 560597864 /nfs/dbraw/zinc/59/78/64/560597864.db2.gz XKTCJJSMGWKKRS-BFESSNOMSA-N -1 0 416.908 2.196 50 30 HEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000020065872 568587128 /nfs/dbraw/zinc/58/71/28/568587128.db2.gz XYVUQWMUFCOVAS-MRXNPFEDSA-N -1 0 400.318 2.397 50 30 HEEARM Cc1csc(C(C#N)=C([O-])COC(=O)CCS(=O)(=O)c2ccc(C)cc2)n1 ZINC000006606159 569071237 /nfs/dbraw/zinc/07/12/37/569071237.db2.gz RDWIYYGTUCIMTO-HNNXBMFYSA-N -1 0 406.485 2.343 50 30 HEEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1ccccc1OC(F)F ZINC000071288969 569252516 /nfs/dbraw/zinc/25/25/16/569252516.db2.gz XHXRBRMKYMFMCO-HYLGSWLWSA-N -1 0 401.373 2.095 50 30 HEEARM CC(=O)c1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000252462699 569287000 /nfs/dbraw/zinc/28/70/00/569287000.db2.gz VLOSPXMFZSTTFY-UHFFFAOYSA-N -1 0 410.415 2.055 50 30 HEEARM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)Cn2cccc(C(F)(F)F)c2=O)cc1 ZINC000048472885 518401114 /nfs/dbraw/zinc/40/11/14/518401114.db2.gz NMXJSRDKIOZFJX-UHFFFAOYSA-N -1 0 402.350 2.415 50 30 HEEARM CCOc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)C1=NN(C)C(=O)CC1 ZINC000048455773 520863588 /nfs/dbraw/zinc/86/35/88/520863588.db2.gz CHPLZPVQGXFJPQ-UHFFFAOYSA-N -1 0 418.269 2.101 50 30 HEEARM C[C@]1(CCc2ccccc2)NC(=O)N([N-]C(=O)c2cc(N3CCOCC3)ccn2)C1=O ZINC000023994694 525242565 /nfs/dbraw/zinc/24/25/65/525242565.db2.gz AOBXKIXMBXYIMC-JOCHJYFZSA-N -1 0 423.473 2.081 50 30 HEEARM N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000032961665 526460960 /nfs/dbraw/zinc/46/09/60/526460960.db2.gz OGFBWMPEHQJANL-UHFFFAOYSA-N -1 0 414.487 2.221 50 30 HEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F ZINC000009012886 527608463 /nfs/dbraw/zinc/60/84/63/527608463.db2.gz BRAIYFOCVMHTSA-UYTDBDHRSA-N -1 0 400.318 2.240 50 30 HEEARM CCOC(=O)c1nc[n-]c1N=C1SC(=CC(=O)OC)C(=O)N1c1ccccc1 ZINC000004817894 559115644 /nfs/dbraw/zinc/11/56/44/559115644.db2.gz WHFGLUPIZLGLSC-LPRUQQNVSA-N -1 0 400.416 2.411 50 30 HEEARM Cc1cc(C)c(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000005200923 560537823 /nfs/dbraw/zinc/53/78/23/560537823.db2.gz TWAFCUPGPPGHOH-OGRBPBGQSA-N -1 0 410.517 2.078 50 30 HEEARM CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000020568848 520795475 /nfs/dbraw/zinc/79/54/75/520795475.db2.gz JQNSLMGSALATBU-IBGZPJMESA-N -1 0 413.430 2.127 50 30 HEEARM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)nc3)cc2[n-]c1=S ZINC000023055508 558994725 /nfs/dbraw/zinc/99/47/25/558994725.db2.gz BTRFVYNUNKXOAW-UHFFFAOYSA-N -1 0 405.443 2.473 50 30 HEEARM Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1ccccc1C#N ZINC000011906464 559266713 /nfs/dbraw/zinc/26/67/13/559266713.db2.gz IUXNOTGNTFAYJM-UHFFFAOYSA-N -1 0 419.484 2.042 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000005516376 560604412 /nfs/dbraw/zinc/60/44/12/560604412.db2.gz JKQLJCUTVNOPRJ-VLCBPTRESA-N -1 0 416.908 2.196 50 30 HEEARM Cc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000005516530 560604517 /nfs/dbraw/zinc/60/45/17/560604517.db2.gz DUFXVANAMDMKCT-FXDIGPMBSA-N -1 0 410.517 2.160 50 30 HEEARM O=S(=O)(N=C1CCCN1)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000012508003 568839661 /nfs/dbraw/zinc/83/96/61/568839661.db2.gz CONQUSLVUDFYQJ-UHFFFAOYSA-N -1 0 415.443 2.236 50 30 HEEARM CCOc1nc(NC(=O)[N-]S(=O)(=O)Oc2ccccc2)nc(-c2ccccc2)n1 ZINC000003624514 568864618 /nfs/dbraw/zinc/86/46/18/568864618.db2.gz RTEDLJCRYGXRMG-UHFFFAOYSA-N -1 0 415.431 2.396 50 30 HEEARM C#CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)c1 ZINC000004819507 568964385 /nfs/dbraw/zinc/96/43/85/568964385.db2.gz JXQTVCLYIUPSHH-AQTBWJFISA-N -1 0 404.378 2.152 50 30 HEEARM C#CCOc1c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)cc1OC ZINC000013124697 568998427 /nfs/dbraw/zinc/99/84/27/568998427.db2.gz BNZSXSBVKOHPTN-PLNGDYQASA-N -1 0 422.191 2.337 50 30 HEEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000006658869 569083627 /nfs/dbraw/zinc/08/36/27/569083627.db2.gz XWRRBLYOSOBOPC-LCJLFDQKSA-N -1 0 403.407 2.220 50 30 HEEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCCOC(C)C)c1=O ZINC000170624605 569249465 /nfs/dbraw/zinc/24/94/65/569249465.db2.gz IAOBCTNSMNEFEL-UHFFFAOYSA-N -1 0 404.463 2.455 50 30 HEEARM CCOC(=O)c1sc(NC(=O)C(N=Nc2ccccc2C(=O)[O-])C(C)=O)nc1C ZINC000252617281 569301446 /nfs/dbraw/zinc/30/14/46/569301446.db2.gz KPRLEFGIWUJYAF-UHFFFAOYSA-N -1 0 418.431 2.322 50 30 HEEARM COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc([N+](=O)[O-])c1 ZINC000009659765 571277006 /nfs/dbraw/zinc/27/70/06/571277006.db2.gz LMDXGVJHNXPGSJ-UHFFFAOYSA-N -1 0 421.387 2.299 50 30 HEEARM CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1cc(S(=O)(=O)[O-])ccc1Cl ZINC000009805729 571285813 /nfs/dbraw/zinc/28/58/13/571285813.db2.gz SXSJUITUYKMIGC-VHEBQXMUSA-N -1 0 412.811 2.042 50 30 HEEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3ccc(OC)cc23)CC1 ZINC000036370069 518604275 /nfs/dbraw/zinc/60/42/75/518604275.db2.gz GDWBQPZDPJHWJQ-OAQYLSRUSA-N -1 0 415.490 2.444 50 30 biogenic HEEARM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(CCO)CC3)C2=O)cc1 ZINC000020590151 523419826 /nfs/dbraw/zinc/41/98/26/523419826.db2.gz AQDXZIWWJRVFSF-STZFKDTASA-N -1 0 424.497 2.435 50 30 HEEARM CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738599 557589786 /nfs/dbraw/zinc/58/97/86/557589786.db2.gz MAFNHYPXAMRZAW-ORWNMUSCSA-N -1 0 409.398 2.473 50 30 HEEARM COc1cc(/C=N/n2c([O-])nc3c4ccccc4[nH]c3c2=O)cc(OC)c1OC(C)=O ZINC000008743633 557804203 /nfs/dbraw/zinc/80/42/03/557804203.db2.gz MZTUZTJPCLVCGC-LSHDLFTRSA-N -1 0 422.397 2.408 50 30 HEEARM COc1ccc(C=CC(=O)c2c([O-])[nH]c(=O)n(CCc3ccccc3)c2=O)c(OC)c1 ZINC000013539636 558537411 /nfs/dbraw/zinc/53/74/11/558537411.db2.gz QFLQPCDBOGXOKG-PKNBQFBNSA-N -1 0 422.437 2.398 50 30 HEEARM CS(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000005574980 560623384 /nfs/dbraw/zinc/62/33/84/560623384.db2.gz VATXDPFNBCOQSF-UHFFFAOYSA-N -1 0 401.444 2.162 50 30 HEEARM O=C([O-])c1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000018200424 560782947 /nfs/dbraw/zinc/78/29/47/560782947.db2.gz DOXRGRFTMPVVJG-MLGOLLRUSA-N -1 0 419.393 2.313 50 30 HEEARM CCc1ccccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000020444834 568608131 /nfs/dbraw/zinc/60/81/31/568608131.db2.gz GSLFFTCNGWFHEM-PSEQUABUSA-N -1 0 410.517 2.105 50 30 HEEARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)ncn1 ZINC000000945474 568754519 /nfs/dbraw/zinc/75/45/19/568754519.db2.gz QQOCWTCOJXUKSF-UHFFFAOYSA-N -1 0 409.427 2.410 50 30 HEEARM C#CCOc1c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(Br)cc1OC ZINC000009234840 568986290 /nfs/dbraw/zinc/98/62/90/568986290.db2.gz BNZSXSBVKOHPTN-SNAWJCMRSA-N -1 0 422.191 2.337 50 30 HEEARM CC(=O)c1cccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)c1 ZINC000001953994 569059968 /nfs/dbraw/zinc/05/99/68/569059968.db2.gz FVNORXWNYZGSPG-PGMHBOJBSA-N -1 0 410.415 2.055 50 30 HEEARM COc1ccccc1C=NNC1=N[C@H](CC(=O)Nc2cccc(SC)c2)C([O-])=N1 ZINC000071279798 571290382 /nfs/dbraw/zinc/29/03/82/571290382.db2.gz TWBDEMVVPYNSEP-SVZNOHIVSA-N -1 0 411.487 2.224 50 30 HEEARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)o1 ZINC000033498002 522973197 /nfs/dbraw/zinc/97/31/97/522973197.db2.gz IMGHNCPIJIWLSV-PVJNQWLSSA-N -1 0 418.387 2.260 50 30 HEEARM CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1 ZINC000004680570 557580664 /nfs/dbraw/zinc/58/06/64/557580664.db2.gz UNVYSPMXWSALTO-JRUYLCMPSA-N -1 0 400.254 2.244 50 30 HEEARM CCOC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000004738600 557589815 /nfs/dbraw/zinc/58/98/15/557589815.db2.gz MAFNHYPXAMRZAW-QQZPLFJDSA-N -1 0 409.398 2.473 50 30 HEEARM O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)C1=C([O-])COC1=Nc1ccccc1 ZINC000100719362 559259785 /nfs/dbraw/zinc/25/97/85/559259785.db2.gz OMAUASVWTHGXSX-UHFFFAOYSA-N -1 0 412.354 2.428 50 30 HEEARM C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCc2ccco2)C(=O)[O-])c1 ZINC000005258975 560551116 /nfs/dbraw/zinc/55/11/16/560551116.db2.gz QZAFISZUDALCOO-MRXNPFEDSA-N -1 0 402.476 2.324 50 30 HEEARM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)cc2)C1 ZINC000012561102 568858541 /nfs/dbraw/zinc/85/85/41/568858541.db2.gz RPDYUBYWIGWREC-BETUJISGSA-N -1 0 412.475 2.072 50 30 HEEARM C=C(C)C[C@@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000004046831 568880358 /nfs/dbraw/zinc/88/03/58/568880358.db2.gz YVNOQYLCFXZBIS-BYWRUVHUSA-N -1 0 413.470 2.448 50 30 biogenic HEEARM COc1nc(Cl)cc(NC(=O)N=S(=O)([O-])c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000004016995 568933730 /nfs/dbraw/zinc/93/37/30/568933730.db2.gz DSNXWXXMHAPZCM-UHFFFAOYSA-N -1 0 422.206 2.415 50 30 HEEARM COCCOc1ccc(S(=O)(=O)[N-]c2nc(C)nn2-c2ccc(C#N)cc2)cc1 ZINC000084280422 568945169 /nfs/dbraw/zinc/94/51/69/568945169.db2.gz DZCNPXYURJJSGM-UHFFFAOYSA-N -1 0 413.459 2.273 50 30 HEEARM Cc1csc(C(C#N)=C([O-])COC(=O)CCS(=O)(=O)c2ccc(C)cc2)n1 ZINC000006606156 569071260 /nfs/dbraw/zinc/07/12/60/569071260.db2.gz RDWIYYGTUCIMTO-OAHLLOKOSA-N -1 0 406.485 2.343 50 30 HEEARM COc1cc(Br)cc(C=NN=C2NC(=O)[C@@H](CC(=O)[O-])S2)c1O ZINC000009012952 571211003 /nfs/dbraw/zinc/21/10/03/571211003.db2.gz HHGIMSYDXRHAGX-DXLPTXHLSA-N -1 0 402.226 2.400 50 30 HEEARM COC(=O)c1ccc(/C=C\C(=O)c2ccc(S(=O)(=O)N[C@H](C)C(=O)[O-])cc2)cc1 ZINC000033663100 521937328 /nfs/dbraw/zinc/93/73/28/521937328.db2.gz ZDSKLIQGVZUEHO-QWGHSUKYSA-N -1 0 417.439 2.121 50 30 HEEARM C[C@]12C=CC(=O)[C@H](CCC(=O)CNc3c(O)ccc(C(=O)[O-])c3O)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000215953070 525341831 /nfs/dbraw/zinc/34/18/31/525341831.db2.gz IGBNLKVUOHQLTO-LLJDYYOLSA-N -1 0 415.442 2.496 50 30 HEEARM COc1nc(C)nc(NC(=O)N=S(=O)([O-])c2ccccc2CCC(F)(F)F)n1 ZINC000000900594 557114244 /nfs/dbraw/zinc/11/42/44/557114244.db2.gz LTUNNEGNEKBSEH-UHFFFAOYSA-N -1 0 419.385 2.398 50 30 in-vitro HEEARM COc1cc(/C=N\N=C2/S[C@@H](CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O ZINC000013658623 558559336 /nfs/dbraw/zinc/55/93/36/558559336.db2.gz JTEXOMRXEJFSAL-SLQXVDORSA-N -1 0 415.427 2.420 50 30 HEEARM Cc1ccc(Br)cc1S(=O)(=O)[N-]C(=O)C[C@H]1CCS(=O)(=O)C1 ZINC000070007603 558672902 /nfs/dbraw/zinc/67/29/02/558672902.db2.gz QKXCJSIXZSPGQT-SNVBAGLBSA-N -1 0 410.311 2.228 50 30 HEEARM CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000003646503 568922292 /nfs/dbraw/zinc/92/22/92/568922292.db2.gz SFHLEZUAKSOPOO-HNNXBMFYSA-N -1 0 415.405 2.420 50 30 HEEARM O=C(C[C@H]1N=C(NN=Cc2ccc(O)cc2)N=C1[O-])Nc1cccc(C(F)(F)F)c1 ZINC000071288543 569252507 /nfs/dbraw/zinc/25/25/07/569252507.db2.gz ABMVVDSEJDVEQM-GQLBNTDBSA-N -1 0 419.363 2.218 50 30 HEEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000009450544 571259913 /nfs/dbraw/zinc/25/99/13/571259913.db2.gz CPHOCKDEGAQCIH-YDGRJCAWSA-N -1 0 419.406 2.100 50 30 HEEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2Cl)N=C1[O-])Nc1ccc(F)c(F)c1 ZINC000071279461 571290276 /nfs/dbraw/zinc/29/02/76/571290276.db2.gz HCLPMSVZTHWRGN-XUMUCCENSA-N -1 0 405.792 2.425 50 30 HEEARM C=CCc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000033333145 519124683 /nfs/dbraw/zinc/12/46/83/519124683.db2.gz ZCAXTHGRXDCTHG-JYRVWZFOSA-N -1 0 404.444 2.374 50 30 HEEARM COC(=O)c1ccc(/C=C\C(=O)c2ccc(S(=O)(=O)N[C@@H](C)C(=O)[O-])cc2)cc1 ZINC000033663099 521935864 /nfs/dbraw/zinc/93/58/64/521935864.db2.gz ZDSKLIQGVZUEHO-XLVZXTRVSA-N -1 0 417.439 2.121 50 30 HEEARM COc1ccc(Cc2n[n-]c(N/N=C/c3ccc([N+](=O)[O-])cc3)nc2=O)cc1OC ZINC000012371337 524161204 /nfs/dbraw/zinc/16/12/04/524161204.db2.gz WFYFMXDFKQOXKE-RGVLZGJSSA-N -1 0 410.390 2.127 50 30 HEEARM COc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCN(CCO)CC2)C1=O ZINC000022468251 524322648 /nfs/dbraw/zinc/32/26/48/524322648.db2.gz JYBQLCMGBUPOSU-STZFKDTASA-N -1 0 410.470 2.127 50 30 biogenic HEEARM O=C(C[C@@H]1N=C(NN=Cc2ccc(O)cc2)N=C1[O-])Nc1cccc(C(F)(F)F)c1 ZINC000071288545 527139664 /nfs/dbraw/zinc/13/96/64/527139664.db2.gz ABMVVDSEJDVEQM-MQEPLNOPSA-N -1 0 419.363 2.218 50 30 HEEARM CC(=O)N(c1ccc(C(=O)[O-])cc1)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O ZINC000012379332 558392778 /nfs/dbraw/zinc/39/27/78/558392778.db2.gz LPMUIPFHMOGKEV-UHFFFAOYSA-N -1 0 420.421 2.361 50 30 HEEARM C=CCNC(=S)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)CC1 ZINC000004622844 558884878 /nfs/dbraw/zinc/88/48/78/558884878.db2.gz GZLXKFCQMMBADQ-UHFFFAOYSA-N -1 0 418.494 2.041 50 30 HEEARM Cc1ccc(C)c(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005488667 560597653 /nfs/dbraw/zinc/59/76/53/560597653.db2.gz YKWSHMXRCXLATA-VVWDJWGFSA-N -1 0 410.517 2.160 50 30 HEEARM Cc1cc(C)cc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005489075 560597798 /nfs/dbraw/zinc/59/77/98/560597798.db2.gz SHGIOVXAWUJYBX-VVWDJWGFSA-N -1 0 410.517 2.160 50 30 HEEARM Cc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000005516070 560604131 /nfs/dbraw/zinc/60/41/31/560604131.db2.gz CVZFOOWZDYDDPU-VLCBPTRESA-N -1 0 416.908 2.115 50 30 HEEARM C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1c([O-])cc(C)oc1=O ZINC000101160178 560787214 /nfs/dbraw/zinc/78/72/14/560787214.db2.gz LFVBLIIJFRNELW-CXUHLZMHSA-N -1 0 401.238 2.119 50 30 HEEARM O=C(c1ccccc1)C1=C([O-])c2ccccc2S(=O)(=O)N1CCN1CCOCC1 ZINC000101321511 560791764 /nfs/dbraw/zinc/79/17/64/560791764.db2.gz LYDQSIUNWWFXAK-UHFFFAOYSA-N -1 0 414.483 2.133 50 30 HEEARM O=C([N-]S(=O)(=O)c1ccccc1Br)c1ccc2c(c1)NC(=O)CO2 ZINC000048609726 568443309 /nfs/dbraw/zinc/44/33/09/568443309.db2.gz VWWFHWWQYUALEZ-UHFFFAOYSA-N -1 0 411.233 2.474 50 30 HEEARM C[C@]12C=CC(=O)[C@@H](CCC(=O)CNc3c(O)ccc(C(=O)[O-])c3O)[C@@H]1[C@@H]1CC[C@H]2O1 ZINC000215953023 568462601 /nfs/dbraw/zinc/46/26/01/568462601.db2.gz IGBNLKVUOHQLTO-MOSPZQFISA-N -1 0 415.442 2.496 50 30 HEEARM Cc1nnc(=O)[nH]c1NN=Cc1cc(Br)c([O-])c(Br)c1 ZINC000003946849 568871527 /nfs/dbraw/zinc/87/15/27/568871527.db2.gz NKJOMANULUNTAU-LNKIKWGQSA-N -1 0 403.034 2.150 50 30 HEEARM O=C([O-])Cc1sc(NN=Cc2cccc(OC(=O)c3cccc(F)c3)c2)nc1O ZINC000006974585 569193043 /nfs/dbraw/zinc/19/30/43/569193043.db2.gz QUOUBNIVQCRRQO-LKKXKRCMSA-N -1 0 415.402 2.441 50 30 HEEARM COc1ccc(S(=O)(=O)N(C2CC2)C(C)(C)C#N)c([N-]S(=O)(=O)C(F)F)c1 ZINC000170609157 569244947 /nfs/dbraw/zinc/24/49/47/569244947.db2.gz LYHIDYICPYXOFE-UHFFFAOYSA-N -1 0 423.463 2.115 50 30 HEEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2Cl)N=C1[O-])Nc1c(F)cccc1F ZINC000071284320 569252048 /nfs/dbraw/zinc/25/20/48/569252048.db2.gz GYQORTVDEZTAQO-DKNGMTOASA-N -1 0 405.792 2.425 50 30 HEEARM N#Cc1cc(F)ccc1NC(=O)C[C@@H]1N=C(NN=Cc2ccccc2Cl)N=C1[O-] ZINC000071285596 569252182 /nfs/dbraw/zinc/25/21/82/569252182.db2.gz LZRJVUKOQBBLNV-VYPBGABDSA-N -1 0 412.812 2.157 50 30 HEEARM Cc1ccc(F)cc1C(=O)[N-]S(=O)(=O)CCS(=O)(=O)c1ccc(F)cc1 ZINC000078989131 569422947 /nfs/dbraw/zinc/42/29/47/569422947.db2.gz MTPSPLSWNWWNJD-UHFFFAOYSA-N -1 0 403.428 2.382 50 30 HEEARM Cc1cc(C)c(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000005200929 560537750 /nfs/dbraw/zinc/53/77/50/560537750.db2.gz TWAFCUPGPPGHOH-GFQZXTHMSA-N -1 0 410.517 2.078 50 30 HEEARM N#Cc1cc(F)ccc1NC(=O)C[C@H]1N=C(NN=Cc2ccccc2Cl)N=C1[O-] ZINC000071285595 569252155 /nfs/dbraw/zinc/25/21/55/569252155.db2.gz LZRJVUKOQBBLNV-GENGVREBSA-N -1 0 412.812 2.157 50 30 HEEARM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)no1 ZINC000008618137 569390014 /nfs/dbraw/zinc/39/00/14/569390014.db2.gz DYSCIQKRKCBUFB-UHFFFAOYSA-N -1 0 418.456 2.456 50 30 HEEARM COc1cc(Br)cc(C=NN=C2NC(=O)[C@H](CC(=O)[O-])S2)c1O ZINC000009012950 571210837 /nfs/dbraw/zinc/21/08/37/571210837.db2.gz HHGIMSYDXRHAGX-XDDINVHESA-N -1 0 402.226 2.400 50 30 HEEARM CCc1cccc(CC)c1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000009266803 571244161 /nfs/dbraw/zinc/24/41/61/571244161.db2.gz UZQHIXTVVPGLSG-ZVTPFLCHSA-N -1 0 424.544 2.278 50 30 HEEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000009580584 571270425 /nfs/dbraw/zinc/27/04/25/571270425.db2.gz HCZLFVSLOQCRIH-LCJLFDQKSA-N -1 0 403.407 2.220 50 30 HEEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1cccc(C(F)(F)F)c1 ZINC000071281679 571290717 /nfs/dbraw/zinc/29/07/17/571290717.db2.gz DRWBSYFTBAJTFQ-LOLZCCBGSA-N -1 0 419.363 2.218 50 30 HEEARM CCCCc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000100937052 521275019 /nfs/dbraw/zinc/27/50/19/521275019.db2.gz MLRGMWLXNGUCAH-KZLHXAFESA-N -1 0 424.544 2.495 50 30 HEEARM O=C1N/C(=N/S(=O)(=O)c2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000033927866 527041027 /nfs/dbraw/zinc/04/10/27/527041027.db2.gz OUCVFBSTUSFGSA-NTEUORMPSA-N -1 0 405.413 2.249 50 30 HEEARM Cc1cc(C)c(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000013115542 558516057 /nfs/dbraw/zinc/51/60/57/558516057.db2.gz DMTKUPITYDFFGU-ZVTPFLCHSA-N -1 0 424.544 2.468 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000005489338 560597781 /nfs/dbraw/zinc/59/77/81/560597781.db2.gz VNYJXKZCQPWSMU-BFESSNOMSA-N -1 0 416.908 2.196 50 30 HEEARM O=C([O-])c1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1 ZINC000018200426 560782978 /nfs/dbraw/zinc/78/29/78/560782978.db2.gz DOXRGRFTMPVVJG-WBMJQRKESA-N -1 0 419.393 2.313 50 30 HEEARM CCc1ccccc1N1/C(=N/C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000020444829 568608129 /nfs/dbraw/zinc/60/81/29/568608129.db2.gz GSLFFTCNGWFHEM-FXDIGPMBSA-N -1 0 410.517 2.105 50 30 HEEARM CCCSCC(=O)[N-]S(=O)(=O)c1ccc(CCNS(=O)(=O)CC)s1 ZINC000095456182 568617296 /nfs/dbraw/zinc/61/72/96/568617296.db2.gz SUPXXSIVCNQBPB-UHFFFAOYSA-N -1 0 414.596 2.018 50 30 HEEARM COc1cc(/C=N/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O ZINC000004159203 568917215 /nfs/dbraw/zinc/91/72/15/568917215.db2.gz JTEXOMRXEJFSAL-LXPLJANVSA-N -1 0 415.427 2.420 50 30 HEEARM COCCN(CC(=O)NC1CCCCC1)C(=O)/C=C/C(=O)c1ccc(OC)cc1[O-] ZINC000004861421 569012588 /nfs/dbraw/zinc/01/25/88/569012588.db2.gz AGSSSXPKNBFAAT-ZHACJKMWSA-N -1 0 418.490 2.064 50 30 HEEARM Cc1cc(C)c(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000006498696 569061453 /nfs/dbraw/zinc/06/14/53/569061453.db2.gz DMTKUPITYDFFGU-JCFLCSRNSA-N -1 0 424.544 2.468 50 30 HEEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3ccc(OC)cc23)CC1 ZINC000036370068 518607333 /nfs/dbraw/zinc/60/73/33/518607333.db2.gz GDWBQPZDPJHWJQ-NRFANRHFSA-N -1 0 415.490 2.444 50 30 biogenic HEEARM CCCCc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000100937053 521273737 /nfs/dbraw/zinc/27/37/37/521273737.db2.gz MLRGMWLXNGUCAH-BSMWSGRKSA-N -1 0 424.544 2.495 50 30 HEEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000002790401 557388600 /nfs/dbraw/zinc/38/86/00/557388600.db2.gz BABKNWIUJQRWPU-UHFFFAOYSA-N -1 0 408.348 2.420 50 30 HEEARM COc1ccc(OC)c(S(=O)(=O)[N-]NC(=S)Nc2ccc3c(c2)OCO3)c1 ZINC000002851313 557404602 /nfs/dbraw/zinc/40/46/02/557404602.db2.gz FXSCQBSGXACGIQ-UHFFFAOYSA-N -1 0 411.461 2.024 50 30 HEEARM Cc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000005516067 560604118 /nfs/dbraw/zinc/60/41/18/560604118.db2.gz CVZFOOWZDYDDPU-BFESSNOMSA-N -1 0 416.908 2.115 50 30 HEEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000013801610 569000803 /nfs/dbraw/zinc/00/08/03/569000803.db2.gz ARFKSNCUNJTJQX-DHDCSXOGSA-N -1 0 420.377 2.102 50 30 HEEARM Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(c3ncccc3C#N)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357460 569148936 /nfs/dbraw/zinc/14/89/36/569148936.db2.gz SNSKSKXFGBVBLS-IBGZPJMESA-N -1 0 419.441 2.091 50 30 HEEARM N#Cc1c(=O)[n-]c(SCc2nc(N)nc(N3CCCCC3)n2)nc1-c1ccccc1 ZINC000008649080 132331881 /nfs/dbraw/zinc/33/18/81/132331881.db2.gz KPIUOEFPSCLSLN-UHFFFAOYSA-N -1 0 420.502 2.358 50 30 HEEARM COc1ccccc1/C=C1\Oc2c(c(C)cc([O-])c2CN2CCN(CCO)CC2)C1=O ZINC000020590598 524322368 /nfs/dbraw/zinc/32/23/68/524322368.db2.gz ORHKCYAKEHKGPY-STZFKDTASA-N -1 0 424.497 2.435 50 30 HEEARM Cn1nnnc1-c1cccc([N-]S(=O)(=O)c2cccc(Br)c2C#N)c1 ZINC000328589874 559166193 /nfs/dbraw/zinc/16/61/93/559166193.db2.gz MBQAIUFWPLWFEP-UHFFFAOYSA-N -1 0 419.264 2.312 50 30 HEEARM C=CCNC(=S)Nc1cccc(NC(=O)C[C@H](NCc2ccco2)C(=O)[O-])c1 ZINC000005258974 560551059 /nfs/dbraw/zinc/55/10/59/560551059.db2.gz QZAFISZUDALCOO-INIZCTEOSA-N -1 0 402.476 2.324 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000005489432 560597881 /nfs/dbraw/zinc/59/78/81/560597881.db2.gz XKTCJJSMGWKKRS-VHLXVWNNSA-N -1 0 416.908 2.196 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000005489345 560597882 /nfs/dbraw/zinc/59/78/82/560597882.db2.gz VNYJXKZCQPWSMU-YHCMSDNUSA-N -1 0 416.908 2.196 50 30 HEEARM CC(=O)N1CCc2cc(C(=O)[N-]S(=O)(=O)c3cccc(F)c3[N+](=O)[O-])ccc21 ZINC000095467913 568625150 /nfs/dbraw/zinc/62/51/50/568625150.db2.gz WJYRSQZWVAQUSZ-UHFFFAOYSA-N -1 0 407.379 2.336 50 30 HEEARM COc1cc(C2=NO[C@@](CC(=O)[O-])(C(=O)NC3CCCCC3)C2)ccc1OCC#N ZINC000006660569 569083730 /nfs/dbraw/zinc/08/37/30/569083730.db2.gz FLMZSJWOHUVSBK-NRFANRHFSA-N -1 0 415.446 2.384 50 30 HEEARM CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)[O-])S1 ZINC000005565314 557662342 /nfs/dbraw/zinc/66/23/42/557662342.db2.gz UNVYSPMXWSALTO-PFJSLNBISA-N -1 0 400.254 2.244 50 30 HEEARM O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2ccc(F)cc2F)c1 ZINC000013041589 558507418 /nfs/dbraw/zinc/50/74/18/558507418.db2.gz XDQDYRPBEAFGRJ-UHFFFAOYSA-N -1 0 415.443 2.236 50 30 HEEARM Cc1c(Cl)cccc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005516366 560604393 /nfs/dbraw/zinc/60/43/93/560604393.db2.gz RBYJRFYESXUGLA-YHCMSDNUSA-N -1 0 416.908 2.115 50 30 HEEARM Cc1c(Cl)cccc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005516365 560604426 /nfs/dbraw/zinc/60/44/26/560604426.db2.gz RBYJRFYESXUGLA-VHLXVWNNSA-N -1 0 416.908 2.115 50 30 HEEARM Cc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000005516532 560604507 /nfs/dbraw/zinc/60/45/07/560604507.db2.gz DUFXVANAMDMKCT-NOJWBWKLSA-N -1 0 410.517 2.160 50 30 HEEARM COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(O)cc3O)cc2)nn1 ZINC000095346050 568599985 /nfs/dbraw/zinc/59/99/85/568599985.db2.gz CMZLGDPOKDGDBN-YBFXNURJSA-N -1 0 400.416 2.448 50 30 HEEARM C=C(C)C[C@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000004046832 568880340 /nfs/dbraw/zinc/88/03/40/568880340.db2.gz YVNOQYLCFXZBIS-SLWLNILOSA-N -1 0 413.470 2.448 50 30 biogenic HEEARM COc1cc(-c2c(C#N)c(N)nc(SCC(=O)[O-])c2C#N)cc(OC)c1OC ZINC000003669234 568923577 /nfs/dbraw/zinc/92/35/77/568923577.db2.gz BWFXPPNJACSPCZ-UHFFFAOYSA-N -1 0 400.416 2.277 50 30 HEEARM O=C(C[C@H]1N=C(NN=Cc2ccc(F)cc2)N=C1[O-])Nc1ccccc1OC(F)F ZINC000071288845 527181367 /nfs/dbraw/zinc/18/13/67/527181367.db2.gz JTWACQJNUSBICD-LOLZCCBGSA-N -1 0 419.363 2.234 50 30 HEEARM C=CCN1C(=O)[C@@H](CC(=O)[O-])S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000013153509 558524092 /nfs/dbraw/zinc/52/40/92/558524092.db2.gz LCNIBYBYPDBZTE-BVGIJJTOSA-N -1 0 400.460 2.077 50 30 HEEARM CCOC(=O)/C(=N/[N-]c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1 ZINC000085397595 559056749 /nfs/dbraw/zinc/05/67/49/559056749.db2.gz FUCBHKSKNRSQCY-MNDPQUGUSA-N -1 0 407.404 2.366 50 30 HEEARM N=C(NN=Cc1ccccc1O)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000100698660 559257259 /nfs/dbraw/zinc/25/72/59/559257259.db2.gz YBYXJPVZWBBYKD-SBUZPKSBSA-N -1 0 412.427 2.014 50 30 HEEARM Cc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000005341655 560567882 /nfs/dbraw/zinc/56/78/82/560567882.db2.gz MYPFZSQTKVTAKZ-NOJWBWKLSA-N -1 0 410.517 2.160 50 30 HEEARM COc1cc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O ZINC000001780103 569052659 /nfs/dbraw/zinc/05/26/59/569052659.db2.gz JTEXOMRXEJFSAL-MYJMOVOVSA-N -1 0 415.427 2.420 50 30 HEEARM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncn(Cc3ccc(C#N)cc3)n2)cc1 ZINC000328596357 569416129 /nfs/dbraw/zinc/41/61/29/569416129.db2.gz JDEKNYALZNWMAW-UHFFFAOYSA-N -1 0 410.459 2.347 50 30 HEEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000009450548 571259904 /nfs/dbraw/zinc/25/99/04/571259904.db2.gz CPHOCKDEGAQCIH-LCJLFDQKSA-N -1 0 419.406 2.100 50 30 HEEARM CCOC(=O)c1sc2ncn(/N=C/c3ccc([O-])c([N+](=O)[O-])c3)c(=O)c2c1C ZINC000036185350 521619452 /nfs/dbraw/zinc/61/94/52/521619452.db2.gz DBPKGXZAZGPHOX-FBCYGCLPSA-N -1 0 402.388 2.439 50 30 HEEARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)o1 ZINC000033498000 522972554 /nfs/dbraw/zinc/97/25/54/522972554.db2.gz IMGHNCPIJIWLSV-GHIJENOOSA-N -1 0 418.387 2.260 50 30 HEEARM C[C@]12C=CC(=O)[C@@H](CCC(=O)CNc3c(O)ccc(C(=O)[O-])c3O)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000215953120 525342234 /nfs/dbraw/zinc/34/22/34/525342234.db2.gz IGBNLKVUOHQLTO-LOGRKWLQSA-N -1 0 415.442 2.496 50 30 HEEARM COc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)o2)c([N+](=O)[O-])c1 ZINC000006625628 557711039 /nfs/dbraw/zinc/71/10/39/557711039.db2.gz LFFCGKWUBGKUIH-GHIJENOOSA-N -1 0 418.387 2.260 50 30 HEEARM COc1ccc(S(=O)(=O)[N-]c2nc3ccc(C(=O)NCC#N)cc3s2)cc1 ZINC000013734117 558587766 /nfs/dbraw/zinc/58/77/66/558587766.db2.gz KAUDZQKSIUMOID-UHFFFAOYSA-N -1 0 402.457 2.359 50 30 HEEARM Cc1ccc(C)c(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005488648 560597679 /nfs/dbraw/zinc/59/76/79/560597679.db2.gz YKWSHMXRCXLATA-FXDIGPMBSA-N -1 0 410.517 2.160 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000005489437 560597885 /nfs/dbraw/zinc/59/78/85/560597885.db2.gz XKTCJJSMGWKKRS-YHCMSDNUSA-N -1 0 416.908 2.196 50 30 HEEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000006658868 569083643 /nfs/dbraw/zinc/08/36/43/569083643.db2.gz XWRRBLYOSOBOPC-ZGNYSXHWSA-N -1 0 403.407 2.220 50 30 HEEARM CCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1Br ZINC000252509927 569291405 /nfs/dbraw/zinc/29/14/05/569291405.db2.gz YYRMPHUDNLOWEU-PFJSLNBISA-N -1 0 400.254 2.244 50 30 HEEARM COC(=O)c1[n-]c(=O)c(C#N)c(C(=O)OC)c1C(=O)c1ccc(Cl)c(Cl)c1 ZINC000008655379 569389957 /nfs/dbraw/zinc/38/99/57/569389957.db2.gz PRKXLNQNGZLBSE-UHFFFAOYSA-N -1 0 409.181 2.358 50 30 HEEARM C=CCOc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[n-]2)cc1OC ZINC000034766227 519008843 /nfs/dbraw/zinc/00/88/43/519008843.db2.gz USTKMXQHJKABEU-UHFFFAOYSA-N -1 0 421.457 2.462 50 30 HEEARM COc1cc(OC)nc(Oc2cccc(OC)c2C(=O)[N-]S(=O)(=O)C(C)C)n1 ZINC000039931967 522890561 /nfs/dbraw/zinc/89/05/61/522890561.db2.gz ROMSAVFWLKIGHE-UHFFFAOYSA-N -1 0 411.436 2.338 50 30 HEEARM CS(=O)(=O)n1[n-]c(=N)c(N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N ZINC000016949215 525189679 /nfs/dbraw/zinc/18/96/79/525189679.db2.gz UIKLFDTWHCJZOY-GGIKPESYSA-N -1 0 416.307 2.226 50 30 HEEARM CC(C)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1 ZINC000011904238 559265901 /nfs/dbraw/zinc/26/59/01/559265901.db2.gz CWKZOTDGISPGNM-UHFFFAOYSA-N -1 0 418.453 2.453 50 30 HEEARM Cc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005516510 560604422 /nfs/dbraw/zinc/60/44/22/560604422.db2.gz UFGDQHXIXLCPJD-BFESSNOMSA-N -1 0 416.908 2.115 50 30 HEEARM N#Cc1cc([N-]S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)ccc1Cl ZINC000028242355 568783369 /nfs/dbraw/zinc/78/33/69/568783369.db2.gz JSFVPTVJPXFFDW-UHFFFAOYSA-N -1 0 411.892 2.453 50 30 HEEARM Cc1c(NC(=O)CSc2[n-]c(=O)cc(C)c2C#N)c(=O)n(-c2ccccc2)n1C ZINC000003264517 568869784 /nfs/dbraw/zinc/86/97/84/568869784.db2.gz MYQSONWYTKUPEW-UHFFFAOYSA-N -1 0 409.471 2.496 50 30 HEEARM Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3ncccc3C#N)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036357461 569148958 /nfs/dbraw/zinc/14/89/58/569148958.db2.gz SNSKSKXFGBVBLS-LJQANCHMSA-N -1 0 419.441 2.091 50 30 HEEARM COc1cc(C=NN=C2S[C@@H](CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O ZINC000252615591 569301203 /nfs/dbraw/zinc/30/12/03/569301203.db2.gz JTEXOMRXEJFSAL-INIZCTEOSA-N -1 0 415.427 2.420 50 30 HEEARM COC(=O)c1cc(C(=O)OCC([O-])=C(C#N)c2nc(C)cs2)cc([N+](=O)[O-])c1 ZINC000009634389 571275135 /nfs/dbraw/zinc/27/51/35/571275135.db2.gz QOEVQDSQKMIWKQ-ZDUSSCGKSA-N -1 0 403.372 2.180 50 30 HEEARM CC(=NNc1nc(O)c(CC(=O)Nc2ccc(C(=O)[O-])cc2)s1)c1ccco1 ZINC000033678375 518450942 /nfs/dbraw/zinc/45/09/42/518450942.db2.gz PGJMXSBUTIYJMV-YYLUKMIBSA-N -1 0 400.416 2.318 50 30 HEEARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc([N+](=O)[O-])ccc3OC)C2=O)cc1 ZINC000009323962 557837170 /nfs/dbraw/zinc/83/71/70/557837170.db2.gz RFHDSDRIWVFVKL-ANKPHQHTSA-N -1 0 412.358 2.214 50 30 HEEARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(OCC#N)c3)C2=O)cc1 ZINC000005198050 559292120 /nfs/dbraw/zinc/29/21/20/559292120.db2.gz HDPYIVCBLDXQFZ-WJDWOHSUSA-N -1 0 407.382 2.273 50 30 HEEARM Cc1c(Cl)cccc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005516367 560604395 /nfs/dbraw/zinc/60/43/95/560604395.db2.gz RBYJRFYESXUGLA-VLCBPTRESA-N -1 0 416.908 2.115 50 30 HEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000005595918 560628479 /nfs/dbraw/zinc/62/84/79/560628479.db2.gz QNRWXKIGMYNYAP-IBOXJLQUSA-N -1 0 400.318 2.240 50 30 HEEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2Cl)N=C1[O-])Nc1ccc(F)c(F)c1 ZINC000071279462 571290319 /nfs/dbraw/zinc/29/03/19/571290319.db2.gz HCLPMSVZTHWRGN-XYJSHWMKSA-N -1 0 405.792 2.425 50 30 HEEARM COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCC(=O)[O-])cc2)c(OC)c1 ZINC000013366289 523403166 /nfs/dbraw/zinc/40/31/66/523403166.db2.gz KFRKUKIHGDHCSJ-UXBLZVDNSA-N -1 0 419.455 2.353 50 30 HEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F ZINC000020065870 527608069 /nfs/dbraw/zinc/60/80/69/527608069.db2.gz XYVUQWMUFCOVAS-INIZCTEOSA-N -1 0 400.318 2.397 50 30 HEEARM Cc1cc(C)c(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000005200926 560537783 /nfs/dbraw/zinc/53/77/83/560537783.db2.gz TWAFCUPGPPGHOH-KJDLQHBPSA-N -1 0 410.517 2.078 50 30 HEEARM Cc1cc(C)cc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005489062 560597782 /nfs/dbraw/zinc/59/77/82/560597782.db2.gz SHGIOVXAWUJYBX-FXDIGPMBSA-N -1 0 410.517 2.160 50 30 HEEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCS)C1=O)O2 ZINC000103147035 560839013 /nfs/dbraw/zinc/83/90/13/560839013.db2.gz XFCRHLAFTSXJIP-SQSZOCELSA-N -1 0 403.456 2.088 50 30 biogenic HEEARM CCOC(=O)c1cnn(CCC#N)c1[N-]S(=O)(=O)c1cc(OC)ccc1Cl ZINC000170617438 569248037 /nfs/dbraw/zinc/24/80/37/569248037.db2.gz UAHCHEOQAODOIZ-UHFFFAOYSA-N -1 0 412.855 2.436 50 30 HEEARM CC(C)n1cc(C#N)c([N-]S(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)n1 ZINC000079103040 569427529 /nfs/dbraw/zinc/42/75/29/569427529.db2.gz HPMJSPDPDZFXHK-UHFFFAOYSA-N -1 0 415.397 2.429 50 30 HEEARM C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000008914802 571150589 /nfs/dbraw/zinc/15/05/89/571150589.db2.gz ARFKSNCUNJTJQX-OQLLNIDSSA-N -1 0 420.377 2.307 50 30 HEEARM COc1ccc(OC)c(C=CC(=O)c2c([O-])[nH]c(=O)n(CCc3ccccc3)c2=O)c1 ZINC000009235451 571240034 /nfs/dbraw/zinc/24/00/34/571240034.db2.gz HERXGTWPVZYEAJ-CSKARUKUSA-N -1 0 422.437 2.398 50 30 HEEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000002766204 557382454 /nfs/dbraw/zinc/38/24/54/557382454.db2.gz USNPCQUSCPVYNG-UHFFFAOYSA-N -1 0 410.267 2.283 50 30 HEEARM COc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OCC(=O)[O-] ZINC000005928282 557681141 /nfs/dbraw/zinc/68/11/41/557681141.db2.gz HYBMCIJNBDLSBO-OQFOIZHKSA-N -1 0 417.155 2.079 50 30 HEEARM C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@H](CC(=O)[O-])S1 ZINC000006192681 557693781 /nfs/dbraw/zinc/69/37/81/557693781.db2.gz ICPGPLPVBXVVPU-OPFCKLNOSA-N -1 0 412.265 2.410 50 30 HEEARM CCOC(=O)c1sc(NC(=O)C(N=Nc2ccccc2C(=O)[O-])C(C)=O)nc1C ZINC000008385728 557785127 /nfs/dbraw/zinc/78/51/27/557785127.db2.gz KPRLEFGIWUJYAF-XKZIYDEJSA-N -1 0 418.431 2.322 50 30 HEEARM COc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009310978 557836071 /nfs/dbraw/zinc/83/60/71/557836071.db2.gz DXLXOBUIZQUZSW-LFIBNONCSA-N -1 0 423.450 2.437 50 30 HEEARM COc1c(Br)cc(Br)cc1/C=N/Nc1nc(=O)c(C)n[n-]1 ZINC000015930769 558762459 /nfs/dbraw/zinc/76/24/59/558762459.db2.gz JNEXMAKYSROPHA-PJQLUOCWSA-N -1 0 417.061 2.453 50 30 HEEARM Cc1cc(C)c(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000005200919 560537795 /nfs/dbraw/zinc/53/77/95/560537795.db2.gz TWAFCUPGPPGHOH-CWQLWUHWSA-N -1 0 410.517 2.078 50 30 HEEARM Cc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000005341654 560567848 /nfs/dbraw/zinc/56/78/48/560567848.db2.gz MYPFZSQTKVTAKZ-PSEQUABUSA-N -1 0 410.517 2.160 50 30 HEEARM Cc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000005516069 560604081 /nfs/dbraw/zinc/60/40/81/560604081.db2.gz CVZFOOWZDYDDPU-YHCMSDNUSA-N -1 0 416.908 2.115 50 30 HEEARM COc1cc(C=CC(=O)c2c([O-])[nH]c(=O)n(CCc3ccccc3)c2=O)ccc1O ZINC000017782726 560728222 /nfs/dbraw/zinc/72/82/22/560728222.db2.gz GAZCXYCGDRRVTL-CSKARUKUSA-N -1 0 408.410 2.095 50 30 HEEARM O=C([O-])c1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000018200428 560782992 /nfs/dbraw/zinc/78/29/92/560782992.db2.gz DOXRGRFTMPVVJG-BLLLJJGKSA-N -1 0 419.393 2.313 50 30 HEEARM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OCC)c2)C(=O)NC1=S ZINC000002995024 568606601 /nfs/dbraw/zinc/60/66/01/568606601.db2.gz MDQPPGXCQIRYPV-IZZDOVSWSA-N -1 0 424.862 2.015 50 30 HEEARM Cc1nnc(=O)[nH]c1NN=Cc1cc(Br)cc(Br)c1[O-] ZINC000003947096 568839079 /nfs/dbraw/zinc/83/90/79/568839079.db2.gz DDIOHSWBQXZHTQ-LNKIKWGQSA-N -1 0 403.034 2.150 50 30 HEEARM C#CCOc1c(Br)cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc1OC ZINC000013943438 569001283 /nfs/dbraw/zinc/00/12/83/569001283.db2.gz ALVOQICOEFPSNE-SNAWJCMRSA-N -1 0 422.191 2.337 50 30 HEEARM O=C([O-])CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000013361991 569255320 /nfs/dbraw/zinc/25/53/20/569255320.db2.gz YWMMNDLEUUKVKI-RUDMXATFSA-N -1 0 404.400 2.244 50 30 HEEARM Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)[N-]c1ncn(-c2ccc(C#N)cc2)n1 ZINC000089591340 569260888 /nfs/dbraw/zinc/26/08/88/569260888.db2.gz DCORWXOKLZOVJO-UHFFFAOYSA-N -1 0 422.470 2.375 50 30 HEEARM CCCCc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000012276987 569399970 /nfs/dbraw/zinc/39/99/70/569399970.db2.gz MLRGMWLXNGUCAH-ZUIHOSHSSA-N -1 0 424.544 2.495 50 30 HEEARM CCc1cccc(CC)c1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009383453 571254053 /nfs/dbraw/zinc/25/40/53/571254053.db2.gz UZQHIXTVVPGLSG-JCFLCSRNSA-N -1 0 424.544 2.278 50 30 HEEARM CC(=O)N(c1cccc(C(=O)[O-])c1)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O ZINC000027548858 519471817 /nfs/dbraw/zinc/47/18/17/519471817.db2.gz ZKHQBYLYGZJTOM-UHFFFAOYSA-N -1 0 420.421 2.361 50 30 HEEARM COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCC(=O)[O-] ZINC000033333264 521950426 /nfs/dbraw/zinc/95/04/26/521950426.db2.gz HYBMCIJNBDLSBO-YCRREMRBSA-N -1 0 417.155 2.079 50 30 HEEARM Cc1ccsc1/C=C1\Oc2c(ccc([O-])c2CN2CCN(CCO)CC2)C1=O ZINC000022939628 525816300 /nfs/dbraw/zinc/81/63/00/525816300.db2.gz QVGMPRZXSDXPIT-PDGQHHTCSA-N -1 0 400.500 2.488 50 30 HEEARM COc1cc(/C=N/N=C2/S[C@@H](CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O ZINC000005101717 557635770 /nfs/dbraw/zinc/63/57/70/557635770.db2.gz JTEXOMRXEJFSAL-XCERJLNCSA-N -1 0 415.427 2.420 50 30 HEEARM C#CCOc1ccc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1Br ZINC000002995688 557779956 /nfs/dbraw/zinc/77/99/56/557779956.db2.gz WMZMMQRGWWZMGA-FMIVXFBMSA-N -1 0 405.273 2.274 50 30 HEEARM NC(=NN=Cc1cccs1)Sc1cc(O)n(-c2cccc(C(=O)[O-])c2)c1O ZINC000003022714 557781880 /nfs/dbraw/zinc/78/18/80/557781880.db2.gz KSBPLARJAWFBPX-PFHXIJNMSA-N -1 0 402.457 2.160 50 30 HEEARM Cc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000011907338 559266831 /nfs/dbraw/zinc/26/68/31/559266831.db2.gz NOHCCZBMCZDSOR-VVWDJWGFSA-N -1 0 410.517 2.160 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000005489440 560597862 /nfs/dbraw/zinc/59/78/62/560597862.db2.gz XKTCJJSMGWKKRS-VLCBPTRESA-N -1 0 416.908 2.196 50 30 HEEARM O=C([O-])c1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1 ZINC000018200429 560783097 /nfs/dbraw/zinc/78/30/97/560783097.db2.gz DOXRGRFTMPVVJG-LRDDRELGSA-N -1 0 419.393 2.313 50 30 HEEARM C[C@]12C=CC(=O)[C@H](CCC(=O)CNc3c(O)ccc(C(=O)[O-])c3O)[C@H]1[C@@H]1CC[C@H]2O1 ZINC000215953170 568462499 /nfs/dbraw/zinc/46/24/99/568462499.db2.gz IGBNLKVUOHQLTO-BQOQAAEKSA-N -1 0 415.442 2.496 50 30 HEEARM C=C(C)C[C@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000001424549 568938999 /nfs/dbraw/zinc/93/89/99/568938999.db2.gz YVNOQYLCFXZBIS-HAQLJNRYSA-N -1 0 413.470 2.448 50 30 biogenic HEEARM O=C([O-])CCNC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000004085259 568940098 /nfs/dbraw/zinc/94/00/98/568940098.db2.gz SRZAOKQEAUIUCD-LSCVHKIXSA-N -1 0 411.366 2.001 50 30 biogenic HEEARM COC(=O)c1ccc(S(=O)(=O)[N-]c2ncn(-c3ccc(C#N)cc3)n2)cc1Cl ZINC000089406808 569059380 /nfs/dbraw/zinc/05/93/80/569059380.db2.gz QHLKKMUWKDVNRV-UHFFFAOYSA-N -1 0 417.834 2.380 50 30 HEEARM CCCCc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000012276988 569400058 /nfs/dbraw/zinc/40/00/58/569400058.db2.gz MLRGMWLXNGUCAH-VHJGWARJSA-N -1 0 424.544 2.495 50 30 HEEARM CC(=O)c1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000101464334 518343873 /nfs/dbraw/zinc/34/38/73/518343873.db2.gz VLOSPXMFZSTTFY-LTGZKZEYSA-N -1 0 410.415 2.055 50 30 HEEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000004701807 557583853 /nfs/dbraw/zinc/58/38/53/557583853.db2.gz STVGNZGIBGAQOT-UHFFFAOYSA-N -1 0 411.505 2.480 50 30 HEEARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC=CC(=O)c2cccnc2)cc1 ZINC000005795969 557674931 /nfs/dbraw/zinc/67/49/31/557674931.db2.gz CGTKWXXWJNBCMD-CSKARUKUSA-N -1 0 411.443 2.490 50 30 HEEARM Cc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C ZINC000005341656 560567885 /nfs/dbraw/zinc/56/78/85/560567885.db2.gz MYPFZSQTKVTAKZ-VVWDJWGFSA-N -1 0 410.517 2.160 50 30 HEEARM COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217697441 568906787 /nfs/dbraw/zinc/90/67/87/568906787.db2.gz CDVOUPGHPMYYJG-HNNXBMFYSA-N -1 0 420.421 2.415 50 30 biogenic HEEARM CCOC(=O)C(=N[N-]c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1 ZINC000252603901 569297283 /nfs/dbraw/zinc/29/72/83/569297283.db2.gz FUCBHKSKNRSQCY-UHFFFAOYSA-N -1 0 407.404 2.366 50 30 HEEARM COc1cc(C=NN=C2S[C@H](CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O ZINC000252615592 569301240 /nfs/dbraw/zinc/30/12/40/569301240.db2.gz JTEXOMRXEJFSAL-MRXNPFEDSA-N -1 0 415.427 2.420 50 30 HEEARM CCOc1ccccc1N=Nc1c(-c2ccc([N+](=O)[O-])cc2)[n-]n(C(N)=S)c1=O ZINC000008935217 571163676 /nfs/dbraw/zinc/16/36/76/571163676.db2.gz YTDJVOOKOWFWEX-LTGZKZEYSA-N -1 0 412.431 2.252 50 30 HEEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000009450550 571259947 /nfs/dbraw/zinc/25/99/47/571259947.db2.gz CPHOCKDEGAQCIH-LSDAEQDQSA-N -1 0 419.406 2.100 50 30 HEEARM COc1cccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(CCO)CC3)C2=O)c1 ZINC000020589935 525765458 /nfs/dbraw/zinc/76/54/58/525765458.db2.gz BGDXILJSYATIMW-STZFKDTASA-N -1 0 424.497 2.435 50 30 HEEARM N=C(NN=Cc1ccccc1O)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000022611707 526825572 /nfs/dbraw/zinc/82/55/72/526825572.db2.gz YBYXJPVZWBBYKD-LKKXKRCMSA-N -1 0 412.427 2.014 50 30 HEEARM CCCSc1ccc([N+](=O)[O-])c(NC(=NC(=O)OC)NCCS(=O)(=O)[O-])c1 ZINC000004217080 557529453 /nfs/dbraw/zinc/52/94/53/557529453.db2.gz WCBVUETZRWGIJQ-UHFFFAOYSA-N -1 0 420.469 2.109 50 30 in-man HEEARM Cc1cc(C)cc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005489071 560597757 /nfs/dbraw/zinc/59/77/57/560597757.db2.gz SHGIOVXAWUJYBX-NOJWBWKLSA-N -1 0 410.517 2.160 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000005516374 560604410 /nfs/dbraw/zinc/60/44/10/560604410.db2.gz JKQLJCUTVNOPRJ-VHLXVWNNSA-N -1 0 416.908 2.196 50 30 HEEARM Cc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005516512 560604427 /nfs/dbraw/zinc/60/44/27/560604427.db2.gz UFGDQHXIXLCPJD-YHCMSDNUSA-N -1 0 416.908 2.115 50 30 HEEARM Cc1ccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000005516531 560604497 /nfs/dbraw/zinc/60/44/97/560604497.db2.gz DUFXVANAMDMKCT-PSEQUABUSA-N -1 0 410.517 2.160 50 30 HEEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc1-c1ccccc1 ZINC000031619889 568928744 /nfs/dbraw/zinc/92/87/44/568928744.db2.gz CMBYIQBMZQPPBR-UHFFFAOYSA-N -1 0 405.439 2.138 50 30 HEEARM CN(C)c1ccc(Br)c(S(=O)(=O)[N-]c2c(C#N)cnn2CCC#N)c1 ZINC000170609162 569244901 /nfs/dbraw/zinc/24/49/01/569244901.db2.gz COADSJOSFQPTOS-UHFFFAOYSA-N -1 0 423.296 2.298 50 30 HEEARM COc1ccc(-c2nc(SCC(=O)c3cc(C(N)=O)n(C)c3)[n-]c(=O)c2C#N)cc1 ZINC000032815473 523223304 /nfs/dbraw/zinc/22/33/04/523223304.db2.gz PDWCCIDNUTUFPQ-UHFFFAOYSA-N -1 0 423.454 2.142 50 30 HEEARM CN1CCN(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)CC1 ZINC000004741410 557590822 /nfs/dbraw/zinc/59/08/22/557590822.db2.gz ZDIDOUSOYMVBIP-UFFVCSGVSA-N -1 0 410.425 2.375 50 30 HEEARM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/NS(=O)(=O)c2ccccc2)c1 ZINC000100450585 559135357 /nfs/dbraw/zinc/13/53/57/559135357.db2.gz JUMAPUVXENXEPS-OVCLIPMQSA-N -1 0 400.210 2.375 50 30 HEEARM C=CCn1c(=O)c([C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c([O-])[nH]c1=S ZINC000100749327 559262360 /nfs/dbraw/zinc/26/23/60/559262360.db2.gz FUXUWQWUSXYEDD-KRWDZBQOSA-N -1 0 417.487 2.309 50 30 biogenic HEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 ZINC000005595923 560628500 /nfs/dbraw/zinc/62/85/00/560628500.db2.gz QNRWXKIGMYNYAP-UYTDBDHRSA-N -1 0 400.318 2.240 50 30 HEEARM C=C(C)C[C@@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3 ZINC000004046834 568880334 /nfs/dbraw/zinc/88/03/34/568880334.db2.gz YVNOQYLCFXZBIS-NXOMJONSSA-N -1 0 413.470 2.448 50 30 biogenic HEEARM CCOc1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000252461916 569286752 /nfs/dbraw/zinc/28/67/52/569286752.db2.gz OFXLEQBWWSXDAG-UHFFFAOYSA-N -1 0 412.431 2.252 50 30 HEEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000009450545 571259930 /nfs/dbraw/zinc/25/99/30/571259930.db2.gz CPHOCKDEGAQCIH-ZGNYSXHWSA-N -1 0 419.406 2.100 50 30 HEEARM CC(=O)c1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000002133190 557316981 /nfs/dbraw/zinc/31/69/81/557316981.db2.gz VLOSPXMFZSTTFY-PGMHBOJBSA-N -1 0 410.415 2.055 50 30 HEEARM COc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)[O-])S3)o2)c([N+](=O)[O-])c1 ZINC000016115327 558772527 /nfs/dbraw/zinc/77/25/27/558772527.db2.gz LFFCGKWUBGKUIH-PVJNQWLSSA-N -1 0 418.387 2.260 50 30 HEEARM O=C([N-]S(=O)(=O)Cc1ccccc1[N+](=O)[O-])c1csc(-c2cnccn2)n1 ZINC000079109685 560541219 /nfs/dbraw/zinc/54/12/19/560541219.db2.gz SCOFTMQMXKGZTF-UHFFFAOYSA-N -1 0 405.417 2.343 50 30 HEEARM CS(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000005573573 560623276 /nfs/dbraw/zinc/62/32/76/560623276.db2.gz RCMJHEMKAOFYBR-UHFFFAOYSA-N -1 0 407.835 2.379 50 30 HEEARM N#Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nncs3)cc2)cc1 ZINC000095445370 568611746 /nfs/dbraw/zinc/61/17/46/568611746.db2.gz ZBQCQILQKQLADX-UHFFFAOYSA-N -1 0 421.485 2.011 50 30 HEEARM O=C([O-])CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013361993 569255349 /nfs/dbraw/zinc/25/53/49/569255349.db2.gz SMWMJXUYANANLW-XCVCLJGOSA-N -1 0 404.400 2.244 50 30 HEEARM O=c1cn[nH]c(=S)n1N=Cc1cc(Br)c([O-])c(Br)c1 ZINC000334159320 571050410 /nfs/dbraw/zinc/05/04/10/571050410.db2.gz JRANOZNGLATVLM-UHFFFAOYSA-N -1 0 406.059 2.040 50 30 HEEARM COc1cc(/C=N/n2c([O-])nc3c4cc(OC)c(OC)cc4[nH]c3c2=O)ccc1O ZINC000008994665 571208272 /nfs/dbraw/zinc/20/82/72/571208272.db2.gz VJUAUVPBFMATKW-ZVBGSRNCSA-N -1 0 410.386 2.197 50 30 HEEARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)CC(C)CC3=O)cc2)n1 ZINC000002543466 557355797 /nfs/dbraw/zinc/35/57/97/557355797.db2.gz XOSDTTJDDAMSNC-UHFFFAOYSA-N -1 0 400.460 2.450 50 30 HEEARM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc([N+](=O)[O-])ccc3OC)C2=O)cc1 ZINC000009323960 557837060 /nfs/dbraw/zinc/83/70/60/557837060.db2.gz RFHDSDRIWVFVKL-DGURAOSJSA-N -1 0 412.358 2.214 50 30 HEEARM Cc1ccc(S(=O)([O-])=NC(=O)N2CCCN(c3ncccc3[N+](=O)[O-])CC2)cc1 ZINC000020405955 558360136 /nfs/dbraw/zinc/36/01/36/558360136.db2.gz AXSUYIADCUORDQ-UHFFFAOYSA-N -1 0 419.463 2.113 50 30 HEEARM CCOC(=O)c1ccc([N-]/N=C(\C(=O)OC)S(=O)(=O)c2ccccc2F)cc1 ZINC000096511620 559111117 /nfs/dbraw/zinc/11/11/17/559111117.db2.gz SBPAHESYJAEANK-LTGZKZEYSA-N -1 0 408.407 2.375 50 30 HEEARM C=CCn1c(=O)c([C@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c([O-])[nH]c1=S ZINC000100749326 559262282 /nfs/dbraw/zinc/26/22/82/559262282.db2.gz FUXUWQWUSXYEDD-QGZVFWFLSA-N -1 0 417.487 2.309 50 30 biogenic HEEARM Cc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005516511 560604424 /nfs/dbraw/zinc/60/44/24/560604424.db2.gz UFGDQHXIXLCPJD-VHLXVWNNSA-N -1 0 416.908 2.115 50 30 HEEARM NC(=NN=Cc1cccs1)Sc1cc(O)n(-c2cccc(C(=O)[O-])c2)c1O ZINC000017731340 560724393 /nfs/dbraw/zinc/72/43/93/560724393.db2.gz KSBPLARJAWFBPX-VDLQQMNMSA-N -1 0 402.457 2.160 50 30 HEEARM C=C(C)C[C@@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@@]12O3 ZINC000002095942 568844357 /nfs/dbraw/zinc/84/43/57/568844357.db2.gz YVNOQYLCFXZBIS-HUFQGJIXSA-N -1 0 413.470 2.448 50 30 HEEARM COc1ccccc1C=NNC1=N[C@@H](CC(=O)Nc2ccc(F)c(Cl)c2)C([O-])=N1 ZINC000071284718 569252044 /nfs/dbraw/zinc/25/20/44/569252044.db2.gz NMLNWTZARSLBGL-GTQIFZCBSA-N -1 0 417.828 2.294 50 30 HEEARM CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000020568847 520795197 /nfs/dbraw/zinc/79/51/97/520795197.db2.gz JQNSLMGSALATBU-LJQANCHMSA-N -1 0 413.430 2.127 50 30 HEEARM COc1ccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)cc1 ZINC000022468267 523421316 /nfs/dbraw/zinc/42/13/16/523421316.db2.gz OPOQTGWNJJKNTF-STZFKDTASA-N -1 0 410.470 2.127 50 30 biogenic HEEARM Cc1ccc(S(=O)([O-])=NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000032601804 525482823 /nfs/dbraw/zinc/48/28/23/525482823.db2.gz LKVKKUJBJKPLFV-UHFFFAOYSA-N -1 0 417.487 2.144 50 30 HEEARM N#CCCN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)CC1 ZINC000032961959 526460545 /nfs/dbraw/zinc/46/05/45/526460545.db2.gz HLXDJWLSYVLDNP-UHFFFAOYSA-N -1 0 414.487 2.221 50 30 HEEARM Cc1ccc(C)c(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005488655 560597678 /nfs/dbraw/zinc/59/76/78/560597678.db2.gz YKWSHMXRCXLATA-PSEQUABUSA-N -1 0 410.517 2.160 50 30 HEEARM Cc1cc(C)cc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005489067 560597808 /nfs/dbraw/zinc/59/78/08/560597808.db2.gz SHGIOVXAWUJYBX-PSEQUABUSA-N -1 0 410.517 2.160 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000005489349 560597874 /nfs/dbraw/zinc/59/78/74/560597874.db2.gz VNYJXKZCQPWSMU-VLCBPTRESA-N -1 0 416.908 2.196 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000005516375 560604374 /nfs/dbraw/zinc/60/43/74/560604374.db2.gz JKQLJCUTVNOPRJ-YHCMSDNUSA-N -1 0 416.908 2.196 50 30 HEEARM Cc1ccc(Cl)cc1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005516513 560604401 /nfs/dbraw/zinc/60/44/01/560604401.db2.gz UFGDQHXIXLCPJD-VLCBPTRESA-N -1 0 416.908 2.115 50 30 HEEARM C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2cc(C(=O)[O-])ccc2c1=O ZINC000002664492 568799838 /nfs/dbraw/zinc/79/98/38/568799838.db2.gz KHXZYIRSVYEYKQ-UHFFFAOYSA-N -1 0 400.416 2.308 50 30 HEEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(OC)cc23)CC1 ZINC000036358156 518606497 /nfs/dbraw/zinc/60/64/97/518606497.db2.gz DJHOLLANLZEQGN-FQEVSTJZSA-N -1 0 401.463 2.054 50 30 HEEARM C=CCOc1ccc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[n-]2)cc1OC ZINC000034766231 519008873 /nfs/dbraw/zinc/00/88/73/519008873.db2.gz BCSDCACJIONQAP-UHFFFAOYSA-N -1 0 421.457 2.462 50 30 HEEARM N#CCCN1CC[NH+]([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1 ZINC000036366117 526460747 /nfs/dbraw/zinc/46/07/47/526460747.db2.gz XYJATLUYYJSUGS-SFHVURJKSA-N -1 0 404.854 2.036 50 30 HEEARM COc1ccccc1-c1cnnc(N=NCc2cccc(OC)c2OCC(=O)[O-])n1 ZINC000005662192 557667053 /nfs/dbraw/zinc/66/70/53/557667053.db2.gz MCOHNQUFTNFFAK-UFFVCSGVSA-N -1 0 409.402 2.465 50 30 HEEARM CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013548206 558843199 /nfs/dbraw/zinc/84/31/99/558843199.db2.gz YPHAYFLTWWLPTN-PVUWLOKVSA-N -1 0 402.451 2.499 50 30 biogenic HEEARM C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)cc2)C1 ZINC000006383322 569046279 /nfs/dbraw/zinc/04/62/79/569046279.db2.gz RPDYUBYWIGWREC-STQMWFEESA-N -1 0 412.475 2.072 50 30 HEEARM CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000018219696 569414003 /nfs/dbraw/zinc/41/40/03/569414003.db2.gz SFHLEZUAKSOPOO-OAHLLOKOSA-N -1 0 415.405 2.420 50 30 HEEARM COc1ccccc1C=NNC1=N[C@@H](CC(=O)Nc2cccc(SC)c2)C([O-])=N1 ZINC000071279799 571290410 /nfs/dbraw/zinc/29/04/10/571290410.db2.gz TWBDEMVVPYNSEP-GKXUUXLPSA-N -1 0 411.487 2.224 50 30 HEEARM CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000025076442 132485649 /nfs/dbraw/zinc/48/56/49/132485649.db2.gz YPHAYFLTWWLPTN-VMGRFDJRSA-N -1 0 402.451 2.499 50 30 biogenic HEEARM CCc1cccc(CC)c1N1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009383454 524067306 /nfs/dbraw/zinc/06/73/06/524067306.db2.gz UZQHIXTVVPGLSG-TWQPLMFFSA-N -1 0 424.544 2.278 50 30 HEEARM N#CCCN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Cl)ccc23)CC1 ZINC000036366118 526460415 /nfs/dbraw/zinc/46/04/15/526460415.db2.gz XYJATLUYYJSUGS-GOSISDBHSA-N -1 0 404.854 2.036 50 30 HEEARM CCOc1ccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)cc1 ZINC000018286435 558835465 /nfs/dbraw/zinc/83/54/65/558835465.db2.gz OFXLEQBWWSXDAG-LTGZKZEYSA-N -1 0 412.431 2.252 50 30 HEEARM CC(CO)(CO)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000100479560 559207844 /nfs/dbraw/zinc/20/78/44/559207844.db2.gz GUHAOPJMAKYEGS-UHFFFAOYSA-N -1 0 417.627 2.219 50 30 HEEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000005489342 560597748 /nfs/dbraw/zinc/59/77/48/560597748.db2.gz VNYJXKZCQPWSMU-VHLXVWNNSA-N -1 0 416.908 2.196 50 30 HEEARM Cc1c(Cl)cccc1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005516364 560604385 /nfs/dbraw/zinc/60/43/85/560604385.db2.gz RBYJRFYESXUGLA-BFESSNOMSA-N -1 0 416.908 2.115 50 30 HEEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCS)C1=O)O2 ZINC000221831083 560873936 /nfs/dbraw/zinc/87/39/36/560873936.db2.gz XFCRHLAFTSXJIP-CWUFLNSKSA-N -1 0 403.456 2.088 50 30 biogenic HEEARM C=CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nnc1-c1ccccc1O ZINC000006747380 568968654 /nfs/dbraw/zinc/96/86/54/568968654.db2.gz YROZGIJITNXWAL-UHFFFAOYSA-N -1 0 416.503 2.340 50 30 HEEARM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(C#N)c(C#N)[n-]3)cc2)C1 ZINC000006382734 569046273 /nfs/dbraw/zinc/04/62/73/569046273.db2.gz RPDYUBYWIGWREC-CHWSQXEVSA-N -1 0 412.475 2.072 50 30 HEEARM COc1ccc(Cc2n[n-]c(N/N=C(\C)c3ccc(O)cc3O)nc2=O)cc1OC ZINC000006681456 569089198 /nfs/dbraw/zinc/08/91/98/569089198.db2.gz FAEDNKPMUHKSFH-SSDVNMTOSA-N -1 0 411.418 2.020 50 30 HEEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2Cl)N=C1[O-])Nc1c(F)cccc1F ZINC000071284319 569252061 /nfs/dbraw/zinc/25/20/61/569252061.db2.gz GYQORTVDEZTAQO-BMZJSHLCSA-N -1 0 405.792 2.425 50 30 HEEARM COc1ccccc1-c1cnnc(N=NCc2cccc(OC)c2OCC(=O)[O-])n1 ZINC000252620360 569304352 /nfs/dbraw/zinc/30/43/52/569304352.db2.gz MCOHNQUFTNFFAK-UHFFFAOYSA-N -1 0 409.402 2.465 50 30 HEEARM O=C1Nc2ccccc2C1=N[N-]c1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000013124109 569409604 /nfs/dbraw/zinc/40/96/04/569409604.db2.gz QJWZAHLXGPEFRT-UHFFFAOYSA-N -1 0 416.445 2.220 50 30 HEEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(OC)cc23)CC1 ZINC000036358157 518605054 /nfs/dbraw/zinc/60/50/54/518605054.db2.gz DJHOLLANLZEQGN-HXUWFJFHSA-N -1 0 401.463 2.054 50 30 HEEARM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)c1 ZINC000022468274 525768570 /nfs/dbraw/zinc/76/85/70/525768570.db2.gz RBNFQZDATBAAIL-STZFKDTASA-N -1 0 410.470 2.127 50 30 biogenic HEEARM C=CCOc1ccc(Br)cc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)[O-])S1 ZINC000004679962 557580300 /nfs/dbraw/zinc/58/03/00/557580300.db2.gz ICPGPLPVBXVVPU-VQGSWFTOSA-N -1 0 412.265 2.410 50 30 HEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 ZINC000019794397 558283603 /nfs/dbraw/zinc/28/36/03/558283603.db2.gz KZGIZARUVKJWDD-MRXNPFEDSA-N -1 0 400.318 2.397 50 30 HEEARM O=C(C=Cc1ccc2c(c1)OCO2)c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O ZINC000013120485 558516984 /nfs/dbraw/zinc/51/69/84/558516984.db2.gz LQFAHKUFZUQPLX-SOFGYWHQSA-N -1 0 406.394 2.110 50 30 HEEARM C=CCN1C(=O)[C@H](CC(=O)[O-])S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000013153508 558524096 /nfs/dbraw/zinc/52/40/96/558524096.db2.gz LCNIBYBYPDBZTE-SXZOAGKDSA-N -1 0 400.460 2.077 50 30 HEEARM CC(=O)c1cccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)c1 ZINC000100512822 559214956 /nfs/dbraw/zinc/21/49/56/559214956.db2.gz FVNORXWNYZGSPG-LTGZKZEYSA-N -1 0 410.415 2.055 50 30 HEEARM COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217697368 568906864 /nfs/dbraw/zinc/90/68/64/568906864.db2.gz CDVOUPGHPMYYJG-OAHLLOKOSA-N -1 0 420.421 2.415 50 30 biogenic HEEARM Cn1cc([C@@H](C(=O)[O-])[NH+]2CCN(c3ncccc3C#N)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036360891 569151982 /nfs/dbraw/zinc/15/19/82/569151982.db2.gz PMMJOTNVMOMXBG-IBGZPJMESA-N -1 0 419.441 2.091 50 30 HEEARM CCOc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1Br ZINC000252509926 569291388 /nfs/dbraw/zinc/29/13/88/569291388.db2.gz YYRMPHUDNLOWEU-JRUYLCMPSA-N -1 0 400.254 2.244 50 30 HEEARM CCc1cccc(CC)c1N1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000009266804 571244261 /nfs/dbraw/zinc/24/42/61/571244261.db2.gz UZQHIXTVVPGLSG-QSGFHZNJSA-N -1 0 424.544 2.278 50 30 HEEARM CCOC(=O)N=S(=O)([O-])c1ccc(CCNC(=O)N2CC(C)=C(CC)C2=O)cc1 ZINC000022001455 520390208 /nfs/dbraw/zinc/39/02/08/520390208.db2.gz QPESVQUXCCFSRB-UHFFFAOYSA-N -1 0 423.491 2.147 50 30 in-vitro HEEARM CCn1cc(C(=O)[N-]S(=O)(=O)c2ncccc2C(=O)N(C)C)c2ccccc21 ZINC000040145349 523301394 /nfs/dbraw/zinc/30/13/94/523301394.db2.gz PKMAAZLOFIFHOA-UHFFFAOYSA-N -1 0 400.460 2.452 50 30 HEEARM COC(=O)Cc1cc(=O)[n-]c(N=C(NC(=O)c2ccccc2)Nc2ccc(C)cc2)n1 ZINC000002393473 557344194 /nfs/dbraw/zinc/34/41/94/557344194.db2.gz JAZBKJKOMWZDGH-UHFFFAOYSA-N -1 0 419.441 2.323 50 30 HEEARM COc1cc(/C=N\N=C2/S[C@H](CC(=O)[O-])C(=O)N2c2ccc(O)cc2)ccc1O ZINC000013658626 558559316 /nfs/dbraw/zinc/55/93/16/558559316.db2.gz JTEXOMRXEJFSAL-MMKDBCOBSA-N -1 0 415.427 2.420 50 30 HEEARM CCCCc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000011907360 559266854 /nfs/dbraw/zinc/26/68/54/559266854.db2.gz MLRGMWLXNGUCAH-HCKAZOGZSA-N -1 0 424.544 2.495 50 30 HEEARM Cc1cnn(-c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(CNC(N)=O)cc3)cc2)c1 ZINC000048304242 568436239 /nfs/dbraw/zinc/43/62/39/568436239.db2.gz MWQIYGZHGZIBEU-UHFFFAOYSA-N -1 0 413.459 2.043 50 30 HEEARM Cc1cc(C)c(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000006498697 569061454 /nfs/dbraw/zinc/06/14/54/569061454.db2.gz DMTKUPITYDFFGU-TWQPLMFFSA-N -1 0 424.544 2.468 50 30 HEEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000006658870 569083623 /nfs/dbraw/zinc/08/36/23/569083623.db2.gz XWRRBLYOSOBOPC-LSDAEQDQSA-N -1 0 403.407 2.220 50 30 HEEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2)N=C1[O-])Nc1ccccc1OC(F)F ZINC000071288968 569252480 /nfs/dbraw/zinc/25/24/80/569252480.db2.gz XHXRBRMKYMFMCO-DACUGSJHSA-N -1 0 401.373 2.095 50 30 HEEARM O=C(C[C@@H]1N=C(NN=Cc2ccc(F)cc2)N=C1[O-])Nc1ccccc1OC(F)F ZINC000071288846 569252502 /nfs/dbraw/zinc/25/25/02/569252502.db2.gz JTWACQJNUSBICD-WUJFOHIQSA-N -1 0 419.363 2.234 50 30 HEEARM COCCCNC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000253412393 569366537 /nfs/dbraw/zinc/36/65/37/569366537.db2.gz QWJDHYGTNBAXBW-QMUTUGEISA-N -1 0 415.442 2.195 50 30 biogenic HEEARM N#CC=C([O-])N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000009487200 571262480 /nfs/dbraw/zinc/26/24/80/571262480.db2.gz HCZLFVSLOQCRIH-LSDAEQDQSA-N -1 0 403.407 2.220 50 30 HEEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000009580583 571270438 /nfs/dbraw/zinc/27/04/38/571270438.db2.gz HCZLFVSLOQCRIH-ZGNYSXHWSA-N -1 0 403.407 2.220 50 30 HEEARM CC(=NNc1nc(O)c(CC(=O)Nc2ccc(C(=O)[O-])cc2)s1)c1ccco1 ZINC000033678374 518450485 /nfs/dbraw/zinc/45/04/85/518450485.db2.gz PGJMXSBUTIYJMV-LKEIMFIWSA-N -1 0 400.416 2.318 50 30 HEEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000009487198 526442028 /nfs/dbraw/zinc/44/20/28/526442028.db2.gz HCZLFVSLOQCRIH-YDGRJCAWSA-N -1 0 403.407 2.220 50 30 HEEARM N#CCCN1CCN(c2ccc(NC(=O)COc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000045967820 526460125 /nfs/dbraw/zinc/46/01/25/526460125.db2.gz XELFCAJITOOTAR-UHFFFAOYSA-N -1 0 408.458 2.438 50 30 HEEARM Cc1cccc(N2/C(=N/C(=O)CCCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1C ZINC000005341653 560567851 /nfs/dbraw/zinc/56/78/51/560567851.db2.gz MYPFZSQTKVTAKZ-FXDIGPMBSA-N -1 0 410.517 2.160 50 30 HEEARM Cc1ccc(N2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000005516068 560604097 /nfs/dbraw/zinc/60/40/97/560604097.db2.gz CVZFOOWZDYDDPU-VHLXVWNNSA-N -1 0 416.908 2.115 50 30 HEEARM N#CC=C([O-])N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000006658867 569083597 /nfs/dbraw/zinc/08/35/97/569083597.db2.gz XWRRBLYOSOBOPC-YDGRJCAWSA-N -1 0 403.407 2.220 50 30 HEEARM Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(c3ncccc3C#N)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036360892 569152012 /nfs/dbraw/zinc/15/20/12/569152012.db2.gz PMMJOTNVMOMXBG-LJQANCHMSA-N -1 0 419.441 2.091 50 30 HEEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000009014644 571211236 /nfs/dbraw/zinc/21/12/36/571211236.db2.gz BRAIYFOCVMHTSA-IBOXJLQUSA-N -1 0 400.318 2.240 50 30 HEEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2O)N=C1[O-])Nc1cccc(C(F)(F)F)c1 ZINC000071281680 571290726 /nfs/dbraw/zinc/29/07/26/571290726.db2.gz DRWBSYFTBAJTFQ-WUJFOHIQSA-N -1 0 419.363 2.218 50 30 HEEARM