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)Oc1ccc2c(c1)C(OCCCC#N)=C(C(=O)[O-])[C@@H](c1ccc3c(c1)OCO3)O2 ZINC000013473448 562988334 /nfs/dbraw/zinc/98/83/34/562988334.db2.gz KDHJCWYJNIOYHM-JOCHJYFZSA-N -1 0 437.448 4.452 1 30 IIEFRM C=CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000028000871 563049288 /nfs/dbraw/zinc/04/92/88/563049288.db2.gz DKJWFOPJQMKRJT-NRFANRHFSA-N -1 0 449.511 4.480 1 30 IIEFRM CC(C)=CC[C@@]12C[C@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000100783202 571839141 /nfs/dbraw/zinc/83/91/41/571839141.db2.gz KXYBBCKZQBTXQB-QLODZENZSA-N -1 0 432.557 4.330 1 30 endogenous,in-man IIEFRM O=C([O-])[C@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1 ZINC000013862433 563013038 /nfs/dbraw/zinc/01/30/38/563013038.db2.gz LFQCQDFQXKNBRD-ZELUPATCSA-N -1 0 433.489 4.275 1 30 IIEFRM CC[C@]12Cc3cc(OCC(=O)OC(C)(C)C(=O)[O-])c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027898242 563048239 /nfs/dbraw/zinc/04/82/39/563048239.db2.gz FCMFHRKOMAFJBJ-NRFANRHFSA-N -1 0 441.307 4.477 1 30 IIEFRM CC[C@H](C)[C@@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029549293 563081802 /nfs/dbraw/zinc/08/18/02/563081802.db2.gz GCAAQVSJZSXZDY-MQYXYMALSA-N -1 0 429.582 4.098 1 30 IIEFRM CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1 ZINC000038210522 563096934 /nfs/dbraw/zinc/09/69/34/563096934.db2.gz YOFPLGJBSHLDNE-UHFFFAOYSA-N -1 0 440.909 4.374 1 30 IIEFRM CC(C)(C)c1ccc(CCC(=S)NCc2cc(F)c([N-]S(C)(=O)=O)c(C#N)c2)cc1 ZINC000045339793 563131937 /nfs/dbraw/zinc/13/19/37/563131937.db2.gz KTWJHZQUVNTNOU-UHFFFAOYSA-N -1 0 447.601 4.416 1 30 IIEFRM Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)[N-]c3nccs3)cc2C#N)cc1 ZINC000095585412 563188848 /nfs/dbraw/zinc/18/88/48/563188848.db2.gz HYGKFYNJUYBAEK-UHFFFAOYSA-N -1 0 437.506 4.008 1 30 IIEFRM C=CCSc1nnc2c(n1)O[C@H](c1c(C)[n-]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000013154117 562985575 /nfs/dbraw/zinc/98/55/75/562985575.db2.gz AWRHCOIFMVOJSH-HXUWFJFHSA-N -1 0 444.520 4.107 3 30 IIEFRM COc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1 ZINC000028103877 563050714 /nfs/dbraw/zinc/05/07/14/563050714.db2.gz CCYNDHNVPJAGKJ-FLFQWRMESA-N -1 0 446.455 4.396 1 30 IIEFRM COc1cc(C(=O)OCCCC2=C([O-])c3ccccc3C(=O)C2=O)c(O)c2ccccc12 ZINC000028459738 563054963 /nfs/dbraw/zinc/05/49/63/563054963.db2.gz AYPLKUQRAYKSAD-UHFFFAOYSA-N -1 0 432.428 4.382 1 30 IIEFRM C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(C#N)c1)CC2)c1ccc(C(=O)[O-])cc1 ZINC000043178379 563119259 /nfs/dbraw/zinc/11/92/59/563119259.db2.gz GANVCUYCBMCPIX-KRWDZBQOSA-N -1 0 425.488 4.310 1 30 IIEFRM Cc1cc(C(=O)[O-])c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1 ZINC000096271594 563196750 /nfs/dbraw/zinc/19/67/50/563196750.db2.gz UDLFDWBCKIFPPV-UHFFFAOYSA-N -1 0 443.868 4.206 1 30 IIEFRM Cc1ccccc1[C@@H](Oc1cc(OCc2ccc3c(c2)OCCO3)ccc1C#N)C(=O)[O-] ZINC000013558046 562993536 /nfs/dbraw/zinc/99/35/36/562993536.db2.gz XWGADPMIJIHBBB-XMMPIXPASA-N -1 0 431.444 4.422 1 30 IIEFRM CSCC[C@H](NC(=O)c1ccc(C#Cc2cccnc2)cc1-c1ccccc1C)C(=O)[O-] ZINC000027842324 563047202 /nfs/dbraw/zinc/04/72/02/563047202.db2.gz KJOXPCYQYCFTOG-DEOSSOPVSA-N -1 0 444.556 4.393 1 30 IIEFRM CC[C@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029549698 563081867 /nfs/dbraw/zinc/08/18/67/563081867.db2.gz ISTKWBSLHGAZTL-KPQYALRZSA-N -1 0 429.582 4.098 1 30 IIEFRM CC[C@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034803175 563087794 /nfs/dbraw/zinc/08/77/94/563087794.db2.gz ISTKWBSLHGAZTL-AEMJNJESSA-N -1 0 429.582 4.098 1 30 IIEFRM O=C([O-])CCCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1 ZINC000064417449 563152880 /nfs/dbraw/zinc/15/28/80/563152880.db2.gz IKLKZVMWKBBBTA-KLCVKJMQSA-N -1 0 425.431 4.098 1 30 IIEFRM CC[C@@H](C)[C@@H](C[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029549684 581093771 /nfs/dbraw/zinc/09/37/71/581093771.db2.gz ISTKWBSLHGAZTL-ZJMJOCHXSA-N -1 0 429.582 4.098 1 30 IIEFRM O=C([O-])[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1 ZINC000013862431 563013049 /nfs/dbraw/zinc/01/30/49/563013049.db2.gz LFQCQDFQXKNBRD-GJQPQMNHSA-N -1 0 433.489 4.275 1 30 IIEFRM COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H](CS)Cc3ccccc3)C(=O)[O-])cc2)cc1 ZINC000026398033 563031802 /nfs/dbraw/zinc/03/18/02/563031802.db2.gz BLPCGBUVUMBFIH-VWNXMTODSA-N -1 0 449.572 4.263 1 30 IIEFRM CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)c(F)c2)cc1)C(=O)[O-] ZINC000029038525 563071801 /nfs/dbraw/zinc/07/18/01/563071801.db2.gz RBSIIEZEHKNSIW-CWVNLOTRSA-N -1 0 437.508 4.000 1 30 IIEFRM CC[C@H](C)[C@@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029549645 563081866 /nfs/dbraw/zinc/08/18/66/563081866.db2.gz GCAAQVSJZSXZDY-NHRGSCSFSA-N -1 0 429.582 4.098 1 30 IIEFRM C[C@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000049067749 563137375 /nfs/dbraw/zinc/13/73/75/563137375.db2.gz BDUTXTBOVHWNKN-KPCMJMSPSA-N -1 0 446.128 4.405 1 30 IIEFRM C=CCSc1nnc2c(n1)O[C@@H](c1c(C)[n-]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000013154118 562985538 /nfs/dbraw/zinc/98/55/38/562985538.db2.gz AWRHCOIFMVOJSH-FQEVSTJZSA-N -1 0 444.520 4.107 3 30 IIEFRM CCOCN1C(C)=C(C(=O)OCC)[C@H](C#Cc2ccccc2)C(C(=O)[O-])=C1c1ccccc1 ZINC000013764355 563005494 /nfs/dbraw/zinc/00/54/94/563005494.db2.gz MKAJQJWETORWFU-QFIPXVFZSA-N -1 0 445.515 4.297 1 30 IIEFRM CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCCCCO)C/C(=C\CCCC(=O)[O-])C[C@H]12 ZINC000027517803 563042524 /nfs/dbraw/zinc/04/25/24/563042524.db2.gz YQZIVMZOWNRAHM-WGHLKPBWSA-N -1 0 446.628 4.464 1 30 IIEFRM CC[C@@]12Cc3cc(OCC(=O)OC(C)(C)C(=O)[O-])c(Cl)c(Cl)c3C1=CC(=O)CC2 ZINC000027898249 563048242 /nfs/dbraw/zinc/04/82/42/563048242.db2.gz FCMFHRKOMAFJBJ-OAQYLSRUSA-N -1 0 441.307 4.477 1 30 IIEFRM CCCCCCCCCCc1ccc(NC(=O)[C@H]([NH3+])C[C@H](F)OP(=O)([O-])[O-])cc1 ZINC000038152242 563096697 /nfs/dbraw/zinc/09/66/97/563096697.db2.gz AOBJVCONKJVQNW-RTBURBONSA-N -1 0 432.473 4.431 1 30 IIEFRM CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2O[C@@H](CC)C(=O)[O-])c1 ZINC000073157999 563169222 /nfs/dbraw/zinc/16/92/22/563169222.db2.gz VHSJWSZJCRTMJR-FQEVSTJZSA-N -1 0 434.941 4.474 1 30 IIEFRM CC(C)=CC[C@]12C[C@@H](C(C)(C)O)OC1=C(C[C@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000104378439 571843262 /nfs/dbraw/zinc/84/32/62/571843262.db2.gz KXYBBCKZQBTXQB-LEHBWIKQSA-N -1 0 432.557 4.330 1 30 endogenous,in-man IIEFRM CS(=O)(=O)c1cccc(-c2ccccc2CCC(=O)[N-]S(=O)(=O)c2cccs2)c1 ZINC000013818279 563009628 /nfs/dbraw/zinc/00/96/28/563009628.db2.gz GSBVMQHIHUNHCO-UHFFFAOYSA-N -1 0 449.575 4.097 1 30 IIEFRM COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2cc3c(c(OC)c2)OCO3)cc1 ZINC000026011632 563028485 /nfs/dbraw/zinc/02/84/85/563028485.db2.gz HKLZPDIAPVJSFU-ATJXCDBQSA-N -1 0 446.455 4.396 1 30 IIEFRM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)CC[C@@H](C)C2 ZINC000028565327 563057929 /nfs/dbraw/zinc/05/79/29/563057929.db2.gz UEDYQOYXSITYBW-CYBMUJFWSA-N -1 0 436.555 4.073 1 30 IIEFRM CS(=O)(=O)c1cc2c3c(n(Cc4ccc(Cl)cc4)c2c(C#N)c1)[C@H](CC(=O)[O-])CC3 ZINC000036190271 563091948 /nfs/dbraw/zinc/09/19/48/563091948.db2.gz AZOCOBMVJZZNML-AWEZNQCLSA-N -1 0 442.924 4.123 1 30 IIEFRM CCCCCCCCCCc1ccc(NC(=O)[C@H]([NH3+])C[C@@H](F)OP(=O)([O-])[O-])cc1 ZINC000038152243 563096703 /nfs/dbraw/zinc/09/67/03/563096703.db2.gz AOBJVCONKJVQNW-MOPGFXCFSA-N -1 0 432.473 4.431 1 30 IIEFRM COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)[O-])c2O)c(Cl)c1OC ZINC000066097186 563157958 /nfs/dbraw/zinc/15/79/58/563157958.db2.gz LKZOVZNGMCAABP-HWKANZROSA-N -1 0 441.661 4.420 1 30 IIEFRM CC(C)Oc1c2cc(Br)ccc2n(-c2ccccc2)c1C(=O)Nc1nnn[n-]1 ZINC000028769552 563064278 /nfs/dbraw/zinc/06/42/78/563064278.db2.gz YWQKBQIRFXMCQR-UHFFFAOYSA-N -1 0 441.289 4.330 1 30 IIEFRM C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C#N)cc1)CC2)c1ccc(C(=O)[O-])cc1 ZINC000066252203 563160086 /nfs/dbraw/zinc/16/00/86/563160086.db2.gz WZKIYFGTKZELEI-KRWDZBQOSA-N -1 0 425.488 4.310 1 30 IIEFRM COc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c([O-])c(Br)c1)C2=O ZINC000001902840 562925311 /nfs/dbraw/zinc/92/53/11/562925311.db2.gz CRBHBMXMUBXVEW-UUILKARUSA-N -1 0 438.071 4.388 1 30 IIEFRM O=C1c2nc(-c3ccncc3)[n-]c2C(=O)C(Nc2ccc(Br)cc2)=C1Cl ZINC000026156681 563029068 /nfs/dbraw/zinc/02/90/68/563029068.db2.gz CVRJJKIKCJYZCX-UHFFFAOYSA-N -1 0 429.661 4.176 1 30 IIEFRM CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCCCCO)C/C(=C/CCCC(=O)[O-])C[C@H]12 ZINC000027517818 563042511 /nfs/dbraw/zinc/04/25/11/563042511.db2.gz YQZIVMZOWNRAHM-YYFGBYQCSA-N -1 0 446.628 4.464 1 30 IIEFRM CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl ZINC000028710473 563062442 /nfs/dbraw/zinc/06/24/42/563062442.db2.gz CBNMTFFNFMTZMW-UHFFFAOYSA-N -1 0 441.893 4.423 1 30 IIEFRM COc1ccc2c(c1)c(OCc1ccccc1)c(C(=O)Nc1nnn[n-]1)n2-c1ccccc1 ZINC000028767626 563064242 /nfs/dbraw/zinc/06/42/42/563064242.db2.gz AZQZRULIKSHPNS-UHFFFAOYSA-N -1 0 440.463 4.368 1 30 IIEFRM CC[C@@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029549694 581093848 /nfs/dbraw/zinc/09/38/48/581093848.db2.gz ISTKWBSLHGAZTL-SEPFQZFQSA-N -1 0 429.582 4.098 1 30 IIEFRM CC(C)Oc1ccc2c(c1)C(OCCCC#N)=C(C(=O)[O-])[C@H](c1ccc3c(c1)OCO3)O2 ZINC000013473447 562988317 /nfs/dbraw/zinc/98/83/17/562988317.db2.gz KDHJCWYJNIOYHM-QFIPXVFZSA-N -1 0 437.448 4.452 1 30 IIEFRM C=CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000028000875 563049235 /nfs/dbraw/zinc/04/92/35/563049235.db2.gz DKJWFOPJQMKRJT-OAQYLSRUSA-N -1 0 449.511 4.480 1 30 IIEFRM CCOC(=O)c1c(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)sc2c1[C@@H](C)CCC2 ZINC000028565307 563057898 /nfs/dbraw/zinc/05/78/98/563057898.db2.gz BNHHZXJJNKNZKJ-ZDUSSCGKSA-N -1 0 436.555 4.388 1 30 IIEFRM CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1 ZINC000028710483 563062650 /nfs/dbraw/zinc/06/26/50/563062650.db2.gz FJCQEPVOAPCSDD-UHFFFAOYSA-N -1 0 441.893 4.423 1 30 IIEFRM CCCCCCCCCCOc1ccc(OCC(=O)C[S@](=O)CCC(=O)[O-])cc1 ZINC000036144218 563091283 /nfs/dbraw/zinc/09/12/83/563091283.db2.gz MLJPDWNUFAQEES-LJAQVGFWSA-N -1 0 426.575 4.377 1 30 IIEFRM N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1cccnc1-c1ccccc1 ZINC000095582056 563187760 /nfs/dbraw/zinc/18/77/60/563187760.db2.gz VJOTYMNXCJKHAJ-UHFFFAOYSA-N -1 0 435.490 4.065 1 30 IIEFRM N#Cc1cc(S(=O)(=O)[N-]c2ccc(F)cn2)ccc1Oc1ccc(-c2cocn2)cc1 ZINC000095583848 563188454 /nfs/dbraw/zinc/18/84/54/563188454.db2.gz KFWZJOCJLIQISV-UHFFFAOYSA-N -1 0 436.424 4.340 1 30 IIEFRM Cc1n[nH]cc1-c1ccccc1Oc1ccc(S(=O)(=O)[N-]c2nccs2)cc1C#N ZINC000095585423 563188922 /nfs/dbraw/zinc/18/89/22/563188922.db2.gz ZAMQTDZWYRODPR-UHFFFAOYSA-N -1 0 437.506 4.306 1 30 IIEFRM CC(C)=CC[C@]12C[C@H](C(C)(C)O)OC1=C(C[C@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000104378432 571843327 /nfs/dbraw/zinc/84/33/27/571843327.db2.gz KXYBBCKZQBTXQB-RYUVBPIJSA-N -1 0 432.557 4.330 1 30 endogenous,in-man IIEFRM C=C(c1ccc(OCCCCCc2ccccc2)cc1)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] ZINC000013758402 563004671 /nfs/dbraw/zinc/00/46/71/563004671.db2.gz KQZLIJXFHUULGQ-ARNLJNQMSA-N -1 0 437.536 4.255 1 30 IIEFRM CC(C)(C)NC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1 ZINC000028710474 563062466 /nfs/dbraw/zinc/06/24/66/563062466.db2.gz TXSPZXMXFCWNMN-UHFFFAOYSA-N -1 0 427.866 4.031 1 30 IIEFRM CCC[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(OCc2cc(C)n(C)n2)c1C ZINC000035951972 563090545 /nfs/dbraw/zinc/09/05/45/563090545.db2.gz YGWGXBNLZRKGNU-XMMPIXPASA-N -1 0 436.512 4.012 1 30 IIEFRM O=C1c2nc(-c3ccncc3)[n-]c2C(=O)C(Nc2cccc(Br)c2)=C1Cl ZINC000040848034 563107680 /nfs/dbraw/zinc/10/76/80/563107680.db2.gz AWRSKJFZVZZNRX-UHFFFAOYSA-N -1 0 429.661 4.176 1 30 IIEFRM Cc1oc(-c2ccccc2)nc1CC/C(=N\O)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000029545568 563081675 /nfs/dbraw/zinc/08/16/75/563081675.db2.gz KAVJVIDWPOYZEG-KHKYUJEISA-N -1 0 435.505 4.355 1 30 IIEFRM CCCCCCCCCCOc1ccc(OCC(=O)CS(=O)(=O)CCC(=O)[O-])cc1 ZINC000036144236 563091275 /nfs/dbraw/zinc/09/12/75/563091275.db2.gz YBEJWUKJAGALCM-UHFFFAOYSA-N -1 0 442.574 4.044 1 30 IIEFRM N#Cc1cccc(COc2cc(=O)c3c([O-])c(O)c(-c4ccc5c(c4)OCO5)oc-3c2)c1 ZINC000043061244 563117619 /nfs/dbraw/zinc/11/76/19/563117619.db2.gz HUDLJTDCXGYOKM-UHFFFAOYSA-N -1 0 429.384 4.051 1 30 IIEFRM C[C@@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000049067747 563137349 /nfs/dbraw/zinc/13/73/49/563137349.db2.gz BDUTXTBOVHWNKN-MXVVBNHJSA-N -1 0 446.128 4.405 1 30 IIEFRM CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2O[C@H](CC)C(=O)[O-])c1 ZINC000073158002 563169201 /nfs/dbraw/zinc/16/92/01/563169201.db2.gz VHSJWSZJCRTMJR-HXUWFJFHSA-N -1 0 434.941 4.474 1 30 IIEFRM CCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C(=O)C(=O)C(C(C)C)=C2[O-])[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000096932992 563198949 /nfs/dbraw/zinc/19/89/49/563198949.db2.gz YYWAXNLNLOSERE-ONTNHIFESA-N -1 0 446.540 4.003 1 30 IIEFRM N#CC(=C([O-])C(=O)[C@H](C#N)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000001616795 555706166 /nfs/dbraw/zinc/70/61/66/555706166.db2.gz ZHYCZNYRBODWQV-HZPDHXFCSA-N -1 0 446.098 4.264 1 30 IIEFRM Cc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(OCc3ncc4ccccc4n3)c2)cc1 ZINC000026497648 563032650 /nfs/dbraw/zinc/03/26/50/563032650.db2.gz XUBTUIFWXDBMCE-UHFFFAOYSA-N -1 0 433.489 4.211 1 30 IIEFRM C=CCOC(=O)N[C@H](C)C(=O)S[C@H](Cc1ccc2oc3ccccc3c2c1)C(=O)[O-] ZINC000026568830 563033262 /nfs/dbraw/zinc/03/32/62/563033262.db2.gz RMOVOKCGGHXTFG-BFUOFWGJSA-N -1 0 427.478 4.142 1 30 IIEFRM CCOC(=O)c1c(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)sc2c1[C@H](C)CCC2 ZINC000028565305 563057918 /nfs/dbraw/zinc/05/79/18/563057918.db2.gz BNHHZXJJNKNZKJ-CYBMUJFWSA-N -1 0 436.555 4.388 1 30 IIEFRM CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)([NH3+])COP(=O)([O-])[O-])n2)cc1F ZINC000044417051 563122137 /nfs/dbraw/zinc/12/21/37/563122137.db2.gz IJFAOCYEADEWAV-FQEVSTJZSA-N -1 0 443.456 4.238 1 30 IIEFRM O=C(Nc1ccc(S(=O)(=O)[O-])cc1)[C@H](CS)Cc1ccc(-c2ccccc2)cc1 ZINC000013449845 562987178 /nfs/dbraw/zinc/98/71/78/562987178.db2.gz XWEQMEAELMZGFB-IBGZPJMESA-N -1 0 427.547 4.328 1 30 IIEFRM CC(C)(C)c1nc(OCC(=O)[O-])c(C#N)c(SCc2ccc(Br)cc2)n1 ZINC000026729548 563035886 /nfs/dbraw/zinc/03/58/86/563035886.db2.gz YQMSWWJULJZUII-UHFFFAOYSA-N -1 0 436.331 4.164 1 30 IIEFRM COc1cc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)[N-]S(C)(=O)=O)c2cc1C#N ZINC000029041430 563072124 /nfs/dbraw/zinc/07/21/24/563072124.db2.gz FIOACYLNJGQQFQ-UHFFFAOYSA-N -1 0 429.473 4.093 1 30 IIEFRM CC[C@H](C)[C@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029549654 563081798 /nfs/dbraw/zinc/08/17/98/563081798.db2.gz GCAAQVSJZSXZDY-UHVFKWDWSA-N -1 0 429.582 4.098 1 30 IIEFRM O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc2c(c1)C(=O)C(=O)C=C2n1ccc2ccccc21 ZINC000029566651 563082694 /nfs/dbraw/zinc/08/26/94/563082694.db2.gz UMIKAZRHEVDAPL-RUZDIDTESA-N -1 0 437.451 4.371 1 30 IIEFRM COCc1ccccc1C#CC#Cc1cc(C(=O)[O-])sc1C(=O)C#CC#CC(C)(C)C ZINC000040972935 563114930 /nfs/dbraw/zinc/11/49/30/563114930.db2.gz GWYJAPZNRADARF-UHFFFAOYSA-N -1 0 428.509 4.232 1 30 IIEFRM O=C1/C(=N\[O-])c2c(cccc2CCc2ccccc2)N1Cc1cc(F)cc2c1OCOC2 ZINC000043122025 563118899 /nfs/dbraw/zinc/11/88/99/563118899.db2.gz CMWAKSUWKVSKDG-VYIQYICTSA-N -1 0 432.451 4.203 1 30 IIEFRM O=C([O-])CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)SC1=S ZINC000066260070 563160712 /nfs/dbraw/zinc/16/07/12/563160712.db2.gz KTNRXUATVMMXJZ-KKJJYVQDSA-N -1 0 427.478 4.008 1 30 IIEFRM N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1ccccc1-c1cncnc1 ZINC000095584665 563188619 /nfs/dbraw/zinc/18/86/19/563188619.db2.gz MLYRCRIJAXPEOA-UHFFFAOYSA-N -1 0 435.490 4.065 1 30 IIEFRM COc1cc(-c2c(C#N)c(=O)[n-]c3c2CCCc2ccc([N+](=O)[O-])cc2-3)cc(OC)c1OC ZINC000001659256 562924227 /nfs/dbraw/zinc/92/42/27/562924227.db2.gz STVAOTVNYMDBMG-UHFFFAOYSA-N -1 0 447.447 4.003 1 30 IIEFRM Cc1c(Cl)cccc1NC(=S)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000003310317 562934075 /nfs/dbraw/zinc/93/40/75/562934075.db2.gz IJCKTTMMRANWLQ-UHFFFAOYSA-N -1 0 433.946 4.269 3 30 IIEFRM COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)[O-])c2ccc3c(c2)OCO3)cc1 ZINC000028094523 563050427 /nfs/dbraw/zinc/05/04/27/563050427.db2.gz DJISVZCVKMVNQB-FLFQWRMESA-N -1 0 446.455 4.396 1 30 IIEFRM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc(Cl)cc1)CCCC2 ZINC000028565069 563057982 /nfs/dbraw/zinc/05/79/82/563057982.db2.gz HQZJAYWOAZBIGQ-UHFFFAOYSA-N -1 0 442.946 4.172 1 30 IIEFRM C/C(=N\NC(=S)N1CCC(Cc2ccccc2)CC1)c1c([O-])ccc2ccc(=O)oc21 ZINC000040423381 563102641 /nfs/dbraw/zinc/10/26/41/563102641.db2.gz AUOAHQIAIKWKGB-PCLIKHOPSA-N -1 0 435.549 4.052 1 30 IIEFRM Cc1cc(S(=O)([O-])=NC(=O)Nc2ncc(Br)s2)sc1CC(C)C ZINC000045335717 563131387 /nfs/dbraw/zinc/13/13/87/563131387.db2.gz PUQFGUSERAJQFU-UHFFFAOYSA-N -1 0 438.394 4.189 1 30 IIEFRM CN1CC(c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=O ZINC000053295904 563141844 /nfs/dbraw/zinc/14/18/44/563141844.db2.gz PLLXRIKKPQALQF-UHFFFAOYSA-N -1 0 446.555 4.208 1 30 IIEFRM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccccc2C(=O)C=Cc2cccc(O)c2)cc1 ZINC000073223092 563170758 /nfs/dbraw/zinc/17/07/58/563170758.db2.gz QKKAWMCESKPEIZ-SDNWHVSQSA-N -1 0 436.489 4.312 1 30 IIEFRM CC(C)=CC[C@]12C[C@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000100783201 571839137 /nfs/dbraw/zinc/83/91/37/571839137.db2.gz KXYBBCKZQBTXQB-RJYGXOMWSA-N -1 0 432.557 4.330 1 30 endogenous,in-man IIEFRM O=C([O-])[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)[C@@H](CS)Cc1ccccc1 ZINC000003821401 562938818 /nfs/dbraw/zinc/93/88/18/562938818.db2.gz UECJWMLSNVCCQE-UXHICEINSA-N -1 0 425.575 4.316 1 30 IIEFRM N#CNC(=NCc1cccnc1)Nc1cccc(C(=CCCCC(=O)[O-])c2cccnc2)c1 ZINC000013796587 563007366 /nfs/dbraw/zinc/00/73/66/563007366.db2.gz YKMLNPDQLWRQKS-AUEPDCJTSA-N -1 0 440.507 4.202 1 30 IIEFRM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccccc1)CC(C)(C)CC2 ZINC000028565587 563058038 /nfs/dbraw/zinc/05/80/38/563058038.db2.gz RJPWFZALKDEYAR-UHFFFAOYSA-N -1 0 436.555 4.155 1 30 IIEFRM Cc1cc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)[N-]S(=O)(=O)N(C)C)c2cc1C#N ZINC000029041484 563072050 /nfs/dbraw/zinc/07/20/50/563072050.db2.gz IVGVAVOXKWZRTA-UHFFFAOYSA-N -1 0 442.516 4.240 1 30 IIEFRM O=C1c2nc(-c3ccccn3)[n-]c2C(=O)C(Nc2ccc(OC(F)(F)F)cc2)=C1Cl ZINC000029050558 563072990 /nfs/dbraw/zinc/07/29/90/563072990.db2.gz CJNCTZJOAIDFNF-UHFFFAOYSA-N -1 0 434.761 4.312 1 30 IIEFRM CCCCNC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccccc1)CCCCC2 ZINC000045287509 563128462 /nfs/dbraw/zinc/12/84/62/563128462.db2.gz WXDZDJSQAFXSIS-UHFFFAOYSA-N -1 0 449.598 4.262 1 30 IIEFRM C=C(C)[C@@H](O)Cc1c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O ZINC000014727597 291377686 /nfs/dbraw/zinc/37/76/86/291377686.db2.gz LFMQYXZSJKQEKQ-IBGZPJMESA-N -1 0 438.476 4.271 1 30 biogenic,in-vitro IIEFRM Cc1cc(C)nc([N-]N=C2c3cc(Br)ccc3N(Cc3ccccc3)C2=O)n1 ZINC000103822143 524578974 /nfs/dbraw/zinc/57/89/74/524578974.db2.gz GLZPUJRAOLEIOW-PLRJNAJWSA-N -1 0 436.313 4.219 3 30 IIEFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2C2=N[S@](=O)O[N-]2)cc1 ZINC000003930697 562939438 /nfs/dbraw/zinc/93/94/38/562939438.db2.gz NWZZJFYBFATYKU-YTTGMZPUSA-N -1 0 445.548 4.186 1 30 IIEFRM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)CC[C@H](C)C2 ZINC000028565329 563057937 /nfs/dbraw/zinc/05/79/37/563057937.db2.gz UEDYQOYXSITYBW-ZDUSSCGKSA-N -1 0 436.555 4.073 1 30 IIEFRM CCCCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1 ZINC000036190407 563092032 /nfs/dbraw/zinc/09/20/32/563092032.db2.gz GHTUFXSMIMCXKN-UHFFFAOYSA-N -1 0 440.566 4.298 1 30 IIEFRM N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccccc3C(=O)[O-])C2=S)cc1C(F)(F)F ZINC000049045574 563136590 /nfs/dbraw/zinc/13/65/90/563136590.db2.gz NWAAANYCGZKFKD-UHFFFAOYSA-N -1 0 445.422 4.336 1 30 IIEFRM N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1cccc(-c2cccc(N)n2)c1 ZINC000095580919 563187383 /nfs/dbraw/zinc/18/73/83/563187383.db2.gz NFRXNEMHHBSSFM-UHFFFAOYSA-N -1 0 449.517 4.252 1 30 IIEFRM CC[C@H](C)[C@H](C[C@@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029545074 563081631 /nfs/dbraw/zinc/08/16/31/563081631.db2.gz QNFZZYTZOCVPOY-ZMVGRULKSA-N -1 0 443.609 4.488 1 30 IIEFRM CC[C@H](C)[C@H](C[C@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034803139 563087787 /nfs/dbraw/zinc/08/77/87/563087787.db2.gz QNFZZYTZOCVPOY-DWJNZPNVSA-N -1 0 443.609 4.488 1 30 IIEFRM CC[C@H](C)[C@@H](C[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029549690 581093802 /nfs/dbraw/zinc/09/38/02/581093802.db2.gz ISTKWBSLHGAZTL-ZIPUMODLSA-N -1 0 429.582 4.098 1 30 IIEFRM CC[C@@H](C)[C@@H](C[C@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034803166 581093837 /nfs/dbraw/zinc/09/38/37/581093837.db2.gz ISTKWBSLHGAZTL-DHWLSRIRSA-N -1 0 429.582 4.098 1 30 IIEFRM CC(C)(C)OC(=O)N1CCC(C(=O)[N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000028125805 563051212 /nfs/dbraw/zinc/05/12/12/563051212.db2.gz NRNYPDPMFJKXLF-UHFFFAOYSA-N -1 0 437.345 4.286 1 30 IIEFRM Cc1ccc(Oc2ccc(S(=O)(=O)[N-]c3ncns3)cc2C#N)c(-c2ccccc2)n1 ZINC000095584285 563188549 /nfs/dbraw/zinc/18/85/49/563188549.db2.gz CEUBSVXNVNTING-UHFFFAOYSA-N -1 0 449.517 4.373 1 30 IIEFRM CC[C@H](C(=O)[O-])N1Cc2sc(C#Cc3ccc(-c4ccccc4)cc3)cc2S1(=O)=O ZINC000095602084 563193032 /nfs/dbraw/zinc/19/30/32/563193032.db2.gz VNQRWROOTZIALG-HXUWFJFHSA-N -1 0 437.542 4.182 1 30 IIEFRM CC(C)=CC[C@]12C[C@@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000100783204 571839154 /nfs/dbraw/zinc/83/91/54/571839154.db2.gz KXYBBCKZQBTXQB-XOWTYJCDSA-N -1 0 432.557 4.330 1 30 endogenous,in-man IIEFRM CC[C@H](C)[C@@H](C[C@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034803169 581093820 /nfs/dbraw/zinc/09/38/20/581093820.db2.gz ISTKWBSLHGAZTL-ZJQURUERSA-N -1 0 429.582 4.098 1 30 IIEFRM O=C([O-])[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](CS)Cc1ccccc1 ZINC000026389788 563031659 /nfs/dbraw/zinc/03/16/59/563031659.db2.gz VZNWRBOVBLYQPH-VWNXMTODSA-N -1 0 449.572 4.166 1 30 IIEFRM Cc1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)([O-])=NC(=O)NC(C)(C)C)ccc1Cl ZINC000028710511 563062619 /nfs/dbraw/zinc/06/26/19/563062619.db2.gz UEOOJQOQWXAQAO-UHFFFAOYSA-N -1 0 441.893 4.340 1 30 IIEFRM CCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1 ZINC000034354852 563086152 /nfs/dbraw/zinc/08/61/52/563086152.db2.gz LPYXRTXXLKVWKJ-UHFFFAOYSA-N -1 0 447.582 4.498 1 30 IIEFRM N#Cc1cnc2c(Cl)cc(NCc3nnn[n-]3)cc2c1Nc1ccc(F)c(Cl)c1 ZINC000014977426 563017196 /nfs/dbraw/zinc/01/71/96/563017196.db2.gz IPSFZCMYKQHAMQ-UHFFFAOYSA-N -1 0 429.246 4.421 1 30 IIEFRM C=CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000028003200 563049241 /nfs/dbraw/zinc/04/92/41/563049241.db2.gz XRJAXAKIACIPIF-BXKJMJEDSA-N -1 0 447.495 4.256 1 30 IIEFRM COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1OC ZINC000028091710 563050325 /nfs/dbraw/zinc/05/03/25/563050325.db2.gz OCBZLMNNBYZTON-CLCOLTQESA-N -1 0 446.455 4.396 1 30 IIEFRM O=C(C[P@@](=O)([O-])O)N(O)CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1 ZINC000040974123 563115132 /nfs/dbraw/zinc/11/51/32/563115132.db2.gz WJTDBJKLODQVOB-UHFFFAOYSA-N -1 0 434.212 4.114 1 30 IIEFRM O=C([O-])c1cc(Br)cc(C(=O)/C=C/c2cc3c(cc2Cl)OCO3)c1O ZINC000066101447 563158403 /nfs/dbraw/zinc/15/84/03/563158403.db2.gz IXVWHLUCNRKZMS-OWOJBTEDSA-N -1 0 425.618 4.131 1 30 IIEFRM CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C)(C)C(=O)[O-])c1 ZINC000073157996 563169221 /nfs/dbraw/zinc/16/92/21/563169221.db2.gz RAERTZCDFOKEMZ-UHFFFAOYSA-N -1 0 438.904 4.305 1 30 IIEFRM CC[C@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000253633303 581093746 /nfs/dbraw/zinc/09/37/46/581093746.db2.gz ISTKWBSLHGAZTL-IRNNPGBSSA-N -1 0 429.582 4.098 1 30 IIEFRM Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C)c2C#N)c1C ZINC000013560325 562994199 /nfs/dbraw/zinc/99/41/99/562994199.db2.gz YMSLHGRGMAOKEC-UHFFFAOYSA-N -1 0 444.538 4.203 1 30 IIEFRM C=C(CO)[C@@H]1C[C@@]2(C)C(=C[C@H]1O)[C@H](OC(=O)/C(C)=C/[C@H](C)CCCC)CC[C@@H]2C(=O)[O-] ZINC000026469973 563032047 /nfs/dbraw/zinc/03/20/47/563032047.db2.gz KQTWFHPYSNKJMM-NKLXAMKGSA-N -1 0 434.573 4.027 1 30 IIEFRM CC(C)(C)NC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1 ZINC000028710482 563062549 /nfs/dbraw/zinc/06/25/49/563062549.db2.gz CSRJBCMDBFIVFN-UHFFFAOYSA-N -1 0 427.866 4.031 1 30 IIEFRM CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000038142572 563096110 /nfs/dbraw/zinc/09/61/10/563096110.db2.gz AIANCPCQGZTGKM-HXUWFJFHSA-N -1 0 437.500 4.314 1 30 IIEFRM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccccc2C(=O)C=Cc2ccccc2O)cc1 ZINC000073223090 563170789 /nfs/dbraw/zinc/17/07/89/563170789.db2.gz DVYBMLVVJMACNA-NTCAYCPXSA-N -1 0 436.489 4.312 1 30 IIEFRM CC[C@@H](C(=O)[O-])N1Cc2sc(C#Cc3ccc(-c4ccccc4)cc3)cc2S1(=O)=O ZINC000095602083 563193037 /nfs/dbraw/zinc/19/30/37/563193037.db2.gz VNQRWROOTZIALG-FQEVSTJZSA-N -1 0 437.542 4.182 1 30 IIEFRM CC[C@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000253633301 581093836 /nfs/dbraw/zinc/09/38/36/581093836.db2.gz ISTKWBSLHGAZTL-HAFPXEGZSA-N -1 0 429.582 4.098 1 30 IIEFRM N#CC(=C([O-])C(=O)[C@@H](C#N)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000001616794 555706176 /nfs/dbraw/zinc/70/61/76/555706176.db2.gz ZHYCZNYRBODWQV-HOTGVXAUSA-N -1 0 446.098 4.264 1 30 IIEFRM CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2F)cc1)C(=O)[O-] ZINC000029038520 563071800 /nfs/dbraw/zinc/07/18/00/563071800.db2.gz UHSLUGVLSJUOHH-CWVNLOTRSA-N -1 0 437.508 4.000 1 30 IIEFRM CCCCCCCC(=O)OCCCCCCC[C@H](CO[P@@](=O)([O-])OC)NC(C)=O ZINC000036175933 563091440 /nfs/dbraw/zinc/09/14/40/563091440.db2.gz ZNAKWFCDWMFXIQ-LJQANCHMSA-N -1 0 437.514 4.499 1 30 IIEFRM CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)([NH3+])COP(=O)([O-])[O-])n2)cc1 ZINC000043202266 563119464 /nfs/dbraw/zinc/11/94/64/563119464.db2.gz JJPKCGYTCKVOEU-FQEVSTJZSA-N -1 0 425.466 4.099 1 30 IIEFRM Cc1ccc2sc(S(=O)([O-])=NC(=O)Nc3ncc(Br)s3)cc2c1 ZINC000045335429 563131309 /nfs/dbraw/zinc/13/13/09/563131309.db2.gz VUJCDWNPYWBSJU-UHFFFAOYSA-N -1 0 432.346 4.144 1 30 IIEFRM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)C[C@H](C)CC2 ZINC000028565337 563057972 /nfs/dbraw/zinc/05/79/72/563057972.db2.gz WXBHDDCECOGPCJ-CYBMUJFWSA-N -1 0 436.555 4.073 1 30 IIEFRM O=C1c2nc(-c3ccccn3)[n-]c2C(=O)C(Nc2cccc(Br)c2)=C1Cl ZINC000040848362 563107793 /nfs/dbraw/zinc/10/77/93/563107793.db2.gz RAGPMXLJSAANMR-UHFFFAOYSA-N -1 0 429.661 4.176 1 30 IIEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(N)=O)cc1 ZINC000040919057 563112029 /nfs/dbraw/zinc/11/20/29/563112029.db2.gz OYEOYUQRRQBSEJ-UHFFFAOYSA-N -1 0 438.571 4.132 1 30 IIEFRM N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1ccc(-c2cc[nH]n2)cc1F ZINC000095583082 563188181 /nfs/dbraw/zinc/18/81/81/563188181.db2.gz NLVLHKSHGBCAHX-UHFFFAOYSA-N -1 0 441.469 4.137 1 30 IIEFRM N#CC(=C([O-])C(=O)[C@@H](C#N)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000017188626 556672351 /nfs/dbraw/zinc/67/23/51/556672351.db2.gz ZHYCZNYRBODWQV-IYBDPMFKSA-N -1 0 446.098 4.264 1 30 IIEFRM O=C(Nc1ccc(S(=O)(=O)[O-])cc1)[C@@H](CS)Cc1ccc(-c2ccccc2)cc1 ZINC000013449841 562987257 /nfs/dbraw/zinc/98/72/57/562987257.db2.gz XWEQMEAELMZGFB-LJQANCHMSA-N -1 0 427.547 4.328 1 30 IIEFRM CCOCN1C(C)=C(C(=O)OCC)[C@@H](C#Cc2ccccc2)C(C(=O)[O-])=C1c1ccccc1 ZINC000013764352 563005529 /nfs/dbraw/zinc/00/55/29/563005529.db2.gz MKAJQJWETORWFU-JOCHJYFZSA-N -1 0 445.515 4.297 1 30 IIEFRM Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)([O-])=NC(=O)NCc2ccccc2)cc1 ZINC000035827629 563090095 /nfs/dbraw/zinc/09/00/95/563090095.db2.gz YWXGCJWOIADHPX-UHFFFAOYSA-N -1 0 440.481 4.039 1 30 IIEFRM CC(=O)c1ccc(N2CCN(Cc3cc(C(=O)C=Cc4ccc[nH]4)ccc3[O-])CC2)cc1 ZINC000066077428 563157661 /nfs/dbraw/zinc/15/76/61/563157661.db2.gz FVRIVUIROSKYRU-YRNVUSSQSA-N -1 0 429.520 4.141 1 30 IIEFRM CC(=O)c1ccc(N2CCN(Cc3cc(C(=O)C=Cc4cccn4C)ccc3[O-])CC2)cc1 ZINC000066077429 563157705 /nfs/dbraw/zinc/15/77/05/563157705.db2.gz RFIJCHCBEWIZJR-ZRDIBKRKSA-N -1 0 443.547 4.152 1 30 IIEFRM CCC[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(OC[C@@H](C)n2cccn2)c1C ZINC000071334151 563162594 /nfs/dbraw/zinc/16/25/94/563162594.db2.gz LWGQEMGOMUTZIZ-OYLFLEFRSA-N -1 0 436.512 4.227 1 30 IIEFRM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccccc2C(=O)C=Cc2ccc(O)cc2)cc1 ZINC000073223093 563170781 /nfs/dbraw/zinc/17/07/81/563170781.db2.gz BCFIKACSAFSIOE-XNTDXEJSSA-N -1 0 436.489 4.312 1 30 IIEFRM C=CCn1c(SC/C(=N/[O-])c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1 ZINC000096924050 563197984 /nfs/dbraw/zinc/19/79/84/563197984.db2.gz MITREJKPQCPWMQ-UQQQWYQISA-N -1 0 440.525 4.128 1 30 IIEFRM CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2C2=N[S@@](=O)O[N-]2)cc1 ZINC000011687216 562979043 /nfs/dbraw/zinc/97/90/43/562979043.db2.gz NWZZJFYBFATYKU-JGCGQSQUSA-N -1 0 445.548 4.186 1 30 IIEFRM C=CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1 ZINC000028003205 563049302 /nfs/dbraw/zinc/04/93/02/563049302.db2.gz XRJAXAKIACIPIF-IRUYWQDXSA-N -1 0 447.495 4.256 1 30 IIEFRM Cc1oc(-c2ccccc2)nc1CC/C(=N\O)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000029545565 563081656 /nfs/dbraw/zinc/08/16/56/563081656.db2.gz KAVJVIDWPOYZEG-HOIQBIFOSA-N -1 0 435.505 4.355 1 30 IIEFRM CC[C@H](C)[C@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029549298 563081822 /nfs/dbraw/zinc/08/18/22/563081822.db2.gz GCAAQVSJZSXZDY-ZHODDXKCSA-N -1 0 429.582 4.098 1 30 IIEFRM COc1ccc(C=Nn2c(=S)[n-]nc2CCNc2nc3ccccc3s2)cc1OC ZINC000053298713 563141968 /nfs/dbraw/zinc/14/19/68/563141968.db2.gz BMJFQEWUPICQPP-WSDLNYQXSA-N -1 0 440.554 4.104 1 30 IIEFRM O=C([O-])CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3cccc(F)c3)cc2)SC1=S ZINC000066251049 563159837 /nfs/dbraw/zinc/15/98/37/563159837.db2.gz JNGNZOQSZYDRSX-RRPIPXOHSA-N -1 0 427.478 4.008 1 30 IIEFRM C=C(CO)[C@@H]1C[C@@]2(C)C(=C[C@H]1O)[C@H](OC(=O)/C(C)=C/[C@@H](C)CCCC)CC[C@@H]2C(=O)[O-] ZINC000026469983 563032021 /nfs/dbraw/zinc/03/20/21/563032021.db2.gz KQTWFHPYSNKJMM-VUEYPHETSA-N -1 0 434.573 4.027 1 30 IIEFRM CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCCCCO)C/C(=C\CCCC(=O)[O-])C[C@H]12 ZINC000027517802 563042522 /nfs/dbraw/zinc/04/25/22/563042522.db2.gz YQZIVMZOWNRAHM-VQMKEPILSA-N -1 0 446.628 4.464 1 30 IIEFRM CCCCCCCCCCOc1ccc(OCC(=O)C[S@@](=O)CCC(=O)[O-])cc1 ZINC000036144216 563091252 /nfs/dbraw/zinc/09/12/52/563091252.db2.gz MLJPDWNUFAQEES-GDLZYMKVSA-N -1 0 426.575 4.377 1 30 IIEFRM O=C([O-])CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccccc3F)cc2)SC1=S ZINC000066252123 563160049 /nfs/dbraw/zinc/16/00/49/563160049.db2.gz LBWPFWOJOVFZQC-XLRUTSMRSA-N -1 0 427.478 4.008 1 30 IIEFRM Cc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)cc2)c(C)c1 ZINC000066259548 563160575 /nfs/dbraw/zinc/16/05/75/563160575.db2.gz ZMYWHFYPECDARO-NTPQCHGPSA-N -1 0 437.542 4.485 1 30 IIEFRM CC(C)=CC[C@@]12C[C@@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(=C([O-])C(C)C)C2=O ZINC000100783206 571839077 /nfs/dbraw/zinc/83/90/77/571839077.db2.gz KXYBBCKZQBTXQB-TZPNTHKFSA-N -1 0 432.557 4.330 1 30 endogenous,in-man IIEFRM O=C([O-])COc1ccc(CC2=C(n3ccc4ccccc43)c3ccccc3C(=O)C2=O)cc1 ZINC000029562021 563082404 /nfs/dbraw/zinc/08/24/04/563082404.db2.gz YQJMVRXKMBCFBZ-UHFFFAOYSA-N -1 0 437.451 4.372 1 30 IIEFRM O=C([O-])[C@H](Cc1ccccc1)Oc1ccc2c(c1)C(=O)C(=O)C=C2n1ccc2ccccc21 ZINC000029566655 563082666 /nfs/dbraw/zinc/08/26/66/563082666.db2.gz UMIKAZRHEVDAPL-VWLOTQADSA-N -1 0 437.451 4.371 1 30 IIEFRM CS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])ccc1-c1ccccc1 ZINC000073166726 563169671 /nfs/dbraw/zinc/16/96/71/563169671.db2.gz ZUJNCOIAVKUYKH-UHFFFAOYSA-N -1 0 440.904 4.274 1 30 IIEFRM CC[C@@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000034803172 581093864 /nfs/dbraw/zinc/09/38/64/581093864.db2.gz ISTKWBSLHGAZTL-XXMUNEJQSA-N -1 0 429.582 4.098 1 30 IIEFRM Cc1ccccc1[C@H](Oc1cc(OCc2ccc3c(c2)OCCO3)ccc1C#N)C(=O)[O-] ZINC000013558047 562993515 /nfs/dbraw/zinc/99/35/15/562993515.db2.gz XWGADPMIJIHBBB-DEOSSOPVSA-N -1 0 431.444 4.422 1 30 IIEFRM CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCCCCO)C/C(=C/CCCC(=O)[O-])C[C@H]12 ZINC000027517819 563042523 /nfs/dbraw/zinc/04/25/23/563042523.db2.gz YQZIVMZOWNRAHM-CSDDOOCNSA-N -1 0 446.628 4.464 1 30 IIEFRM CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035657218 563089892 /nfs/dbraw/zinc/08/98/92/563089892.db2.gz HLPAPLLYVIXROY-RQQQWSHVSA-N -1 0 442.493 4.035 1 30 IIEFRM CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1 ZINC000038142571 563096080 /nfs/dbraw/zinc/09/60/80/563096080.db2.gz AIANCPCQGZTGKM-FQEVSTJZSA-N -1 0 437.500 4.314 1 30 IIEFRM CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)/C(=N\[O-])c2ccccc2)cc1 ZINC000013828014 563010810 /nfs/dbraw/zinc/01/08/10/563010810.db2.gz MOTUOXQWBKFECL-MEFGMAGPSA-N -1 0 440.931 4.237 1 30 IIEFRM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)C[C@@H](C)CC2 ZINC000028565335 563057976 /nfs/dbraw/zinc/05/79/76/563057976.db2.gz WXBHDDCECOGPCJ-ZDUSSCGKSA-N -1 0 436.555 4.073 1 30 IIEFRM CS(=O)(=O)c1cc2c3c(n(Cc4ccc(Cl)cc4)c2c(C#N)c1)[C@@H](CC(=O)[O-])CC3 ZINC000036190274 563091926 /nfs/dbraw/zinc/09/19/26/563091926.db2.gz AZOCOBMVJZZNML-CQSZACIVSA-N -1 0 442.924 4.123 1 30 IIEFRM N#Cc1ccc(OCCOc2ccc(CC3=C([O-])c4ccccc4C(=O)C3=O)cc2)cc1 ZINC000040940476 563113588 /nfs/dbraw/zinc/11/35/88/563113588.db2.gz NTXGLWIREOPJKW-UHFFFAOYSA-N -1 0 425.440 4.450 1 30 IIEFRM CC1(C)CC=C(c2cc(CCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[n-]2)CC1 ZINC000043194477 563119262 /nfs/dbraw/zinc/11/92/62/563119262.db2.gz KVTCLWZZBAIUNQ-UHFFFAOYSA-N -1 0 433.556 4.002 1 30 IIEFRM Cc1ccc(-c2ncccc2Oc2ccc(S(=O)(=O)[N-]c3ncns3)cc2C#N)cc1 ZINC000095580958 563187469 /nfs/dbraw/zinc/18/74/69/563187469.db2.gz MNYVCAMKSJNVDE-UHFFFAOYSA-N -1 0 449.517 4.373 1 30 IIEFRM CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)[O-])[C@H](O)CC[C@@]1(O)CCC[C@H]1O ZINC000085492963 291381059 /nfs/dbraw/zinc/38/10/59/291381059.db2.gz OLHZCGAUDBNYSQ-UQUMJBAASA-N -1 0 430.626 4.166 1 30 biogenic,in-vitro IIEFRM O=C1c2nc(-c3cccnc3)[n-]c2C(=O)C(Nc2ccc(Br)cc2)=C1Cl ZINC000026153327 563029019 /nfs/dbraw/zinc/02/90/19/563029019.db2.gz UPJLKKVCNRNTRS-UHFFFAOYSA-N -1 0 429.661 4.176 1 30 IIEFRM O=C1c2nc(-c3ccccn3)[n-]c2C(=O)C(Nc2ccc(Br)cc2)=C1Cl ZINC000026158894 563029139 /nfs/dbraw/zinc/02/91/39/563029139.db2.gz BNOQSONTVTUXRH-UHFFFAOYSA-N -1 0 429.661 4.176 1 30 IIEFRM CC(C)(C)NC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl ZINC000028710472 563062458 /nfs/dbraw/zinc/06/24/58/563062458.db2.gz RACMNPDRNUNRGY-UHFFFAOYSA-N -1 0 427.866 4.031 1 30 IIEFRM CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1 ZINC000028710479 563062479 /nfs/dbraw/zinc/06/24/79/563062479.db2.gz MIDPYBHDAVRLGY-UHFFFAOYSA-N -1 0 441.893 4.423 1 30 IIEFRM CC(C)(C)c1ccc(CCC(=S)NCc2ccc([N-]S(C)(=O)=O)c(C#N)c2)cc1 ZINC000036487490 563095652 /nfs/dbraw/zinc/09/56/52/563095652.db2.gz GAFFQNLNDUKVJV-UHFFFAOYSA-N -1 0 429.611 4.277 1 30 IIEFRM