smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000035808716 521273951 /nfs/dbraw/zinc/27/39/51/521273951.db2.gz VGDWHUJBLWFUFO-RKVPGOIHSA-N -1 0 444.431 3.259 40 0 IGABRM CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020495741 523042075 /nfs/dbraw/zinc/04/20/75/523042075.db2.gz WCEMTPCLWKHOCL-GOSISDBHSA-N -1 0 430.461 3.213 40 0 IGABRM COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc(S(=O)(=O)[N-]C(C)=O)cc1 ZINC000001263121 555688096 /nfs/dbraw/zinc/68/80/96/555688096.db2.gz YWRXKCUUCDHPDN-FPYGCLRLSA-N -1 0 443.308 3.479 40 0 IGABRM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)NC(=S)c1ccc(Br)cc1 ZINC000001559312 555702761 /nfs/dbraw/zinc/70/27/61/555702761.db2.gz MMBBBDYTDADHJX-UHFFFAOYSA-N -1 0 433.736 3.466 40 0 IGABRM COc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3ccccc3C(=O)[O-])C2=O)cc1 ZINC000034807533 555907902 /nfs/dbraw/zinc/90/79/02/555907902.db2.gz IJYVDSXEAORJEH-VSKRKVRLSA-N -1 0 444.443 3.445 40 0 IGABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000408594538 555960791 /nfs/dbraw/zinc/96/07/91/555960791.db2.gz TYTVLYDZGCNNIN-VIZOYTHASA-N -1 0 434.807 3.044 40 0 IGABRM CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(I)c1O ZINC000408630747 556001777 /nfs/dbraw/zinc/00/17/77/556001777.db2.gz CKFWGASUHOPTSI-WDZFZDKYSA-N -1 0 448.238 3.305 40 0 IGABRM COc1cc(C(=O)[O-])cc(I)c1OCC(=O)Nc1cccc(C)c1 ZINC000408635511 556013063 /nfs/dbraw/zinc/01/30/63/556013063.db2.gz CQYRNELGMXFYCL-UHFFFAOYSA-N -1 0 441.221 3.324 40 0 IGABRM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)c1 ZINC000028197487 556445183 /nfs/dbraw/zinc/44/51/83/556445183.db2.gz BYAVPYPNDFXMIL-UHFFFAOYSA-N -1 0 428.466 3.105 40 0 IGABRM Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000030754284 556504119 /nfs/dbraw/zinc/50/41/19/556504119.db2.gz LKGCVMRNUULXLO-MRXNPFEDSA-N -1 0 426.498 3.300 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)CCc4ccccc4)[n-]n3c(=O)c2C1 ZINC000019017931 556692749 /nfs/dbraw/zinc/69/27/49/556692749.db2.gz IOVRPUILNWQHAU-QFIPXVFZSA-N -1 0 447.539 3.026 40 0 IGABRM CC(C)(C)C(=O)N1CCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CCN(C(=O)C(C)(C)C)C3 ZINC000019081541 556696055 /nfs/dbraw/zinc/69/60/55/556696055.db2.gz HIJGVQYWTOYTRA-KRWDZBQOSA-N -1 0 427.549 3.075 40 0 IGABRM COc1cc(/C=N/c2ccc(O)cc2)cc(I)c1OCC(=O)[O-] ZINC000137410733 556723956 /nfs/dbraw/zinc/72/39/56/556723956.db2.gz NFBJJAARERCABI-QGMBQPNBSA-N -1 0 427.194 3.219 40 0 IGABRM COc1cccc(C(=O)N2CCC[C@]2(C[C@@H]2CC(c3ccc(F)cc3)=NO2)C(=O)[O-])c1 ZINC000019564449 556805465 /nfs/dbraw/zinc/80/54/65/556805465.db2.gz LLTLGKFZUYSKMR-CVDCTZTESA-N -1 0 426.444 3.477 40 0 IGABRM O=C([O-])CCc1ccc(-c2cccs2)n1NC(=O)C[C@@H]1Oc2ccccc2NC1=O ZINC000408971200 556904719 /nfs/dbraw/zinc/90/47/19/556904719.db2.gz DIUIKCAOWIUYAF-KRWDZBQOSA-N -1 0 425.466 3.094 40 0 IGABRM CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020107644 556983737 /nfs/dbraw/zinc/98/37/37/556983737.db2.gz JAEIYHAKNAJTEY-IBGZPJMESA-N -1 0 442.497 3.082 40 0 IGABRM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc(Cl)c2[O-])C1=O ZINC000409232265 557024094 /nfs/dbraw/zinc/02/40/94/557024094.db2.gz PRAZGGFREOFLKQ-VGOFMYFVSA-N -1 0 436.251 3.239 40 0 IGABRM Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CN(C(=O)c4c[n-]n5c4nc(C)cc5=O)C3)CO[C@H]21 ZINC000409412933 557109380 /nfs/dbraw/zinc/10/93/80/557109380.db2.gz VYJPBZZPANJDEK-GHTZIAJQSA-N -1 0 448.523 3.030 40 0 IGABRM CC(=O)c1ccc(N2C(=O)C[C@H](c3c(C)[n-]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000101983808 557128060 /nfs/dbraw/zinc/12/80/60/557128060.db2.gz YSNQOBOWKMCOLS-MRXNPFEDSA-N -1 0 430.420 3.277 40 0 IGABRM COc1ccc([C@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000011990805 557237950 /nfs/dbraw/zinc/23/79/50/557237950.db2.gz IANOFGIXLFMBEJ-JJRVBVJISA-N -1 0 446.472 3.034 40 0 IGABRM O=C(C1CCC1)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(Cc1cccnc1)CC3 ZINC000100233790 557251109 /nfs/dbraw/zinc/25/11/09/557251109.db2.gz GUBOVYAFAHRIHK-QFIPXVFZSA-N -1 0 446.555 3.242 40 0 IGABRM Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000013265901 557306687 /nfs/dbraw/zinc/30/66/87/557306687.db2.gz NXOBEKKQYYQGRP-UHFFFAOYSA-N -1 0 432.889 3.477 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]C(C)(C)Cc3ccccc3)s2)c1 ZINC000222764029 557384072 /nfs/dbraw/zinc/38/40/72/557384072.db2.gz SAZFUJSNIBYBEV-UHFFFAOYSA-N -1 0 430.555 3.398 40 0 IGABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NC(C)(C)C)ccc21 ZINC000222993911 557413289 /nfs/dbraw/zinc/41/32/89/557413289.db2.gz WDBJLEXVWRJIKA-UHFFFAOYSA-N -1 0 429.542 3.315 40 0 IGABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000223938744 557531321 /nfs/dbraw/zinc/53/13/21/557531321.db2.gz YDAWTQUARQMWKX-OAHLLOKOSA-N -1 0 441.553 3.315 40 0 IGABRM CC(C)(C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000225099222 557687729 /nfs/dbraw/zinc/68/77/29/557687729.db2.gz DXTWWIVAPKLGOM-UHFFFAOYSA-N -1 0 441.553 3.315 40 0 IGABRM CN([C@@H](Cc1cccc(Br)c1)C(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1 ZINC000225159234 557693869 /nfs/dbraw/zinc/69/38/69/557693869.db2.gz OWQRRBJUBYDIDK-HNNXBMFYSA-N -1 0 432.723 3.419 40 0 IGABRM Cc1ccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1C ZINC000225180467 557696901 /nfs/dbraw/zinc/69/69/01/557696901.db2.gz KBOSVIOJOCODHX-UHFFFAOYSA-N -1 0 446.554 3.073 40 0 IGABRM COCc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 ZINC000225188924 557697812 /nfs/dbraw/zinc/69/78/12/557697812.db2.gz ZIHMFDWMDPUVNU-UHFFFAOYSA-N -1 0 438.918 3.391 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccccc3)s2)cc1N1CCCC1=O ZINC000225682884 557762805 /nfs/dbraw/zinc/76/28/05/557762805.db2.gz RJLUSMZWYWKWNQ-UHFFFAOYSA-N -1 0 430.511 3.141 40 0 IGABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CC ZINC000225691973 557764663 /nfs/dbraw/zinc/76/46/63/557764663.db2.gz UGQOTGNAVRBNLM-UHFFFAOYSA-N -1 0 433.555 3.414 40 0 IGABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1Cl ZINC000225714351 557767485 /nfs/dbraw/zinc/76/74/85/557767485.db2.gz KDDGLIOTVZAURN-UHFFFAOYSA-N -1 0 446.938 3.154 40 0 IGABRM Cc1ccc(N2C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C(=O)[N-]C2=S)cc1C ZINC000033752493 557810703 /nfs/dbraw/zinc/81/07/03/557810703.db2.gz UEIMISGSJPKHIR-VCHYOVAHSA-N -1 0 432.505 3.415 40 0 IGABRM CSCC[C@@H](NC(=O)COc1ccc(C)cc1-c1cc2ccccc2c(=O)o1)C(=O)[O-] ZINC000256028114 568663031 /nfs/dbraw/zinc/66/30/31/568663031.db2.gz UNJHIUVWWAZZKO-GOSISDBHSA-N -1 0 441.505 3.470 40 0 IGABRM CCC(=O)N1CCC[C@@H]1c1cc2nc(C)c(CCC(=O)N3CCCC[C@@H]3C)c(=O)n2[n-]1 ZINC000257274655 568699648 /nfs/dbraw/zinc/69/96/48/568699648.db2.gz NLZDETVREGCEML-HNAYVOBHSA-N -1 0 427.549 3.150 40 0 IGABRM Cc1nc(N2CCc3ccccc3C2)ncc1C(=O)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000257285679 568704808 /nfs/dbraw/zinc/70/48/08/568704808.db2.gz PIFVREXKSNEYHR-UHFFFAOYSA-N -1 0 442.928 3.120 40 0 IGABRM COC[C@]1(C(=O)[O-])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218219825 568740581 /nfs/dbraw/zinc/74/05/81/568740581.db2.gz QUEDWNFLCHOOHT-RYRKJORJSA-N -1 0 425.300 3.106 40 0 IGABRM COC[C@@]1(C(=O)[O-])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218219914 568740687 /nfs/dbraw/zinc/74/06/87/568740687.db2.gz QUEDWNFLCHOOHT-SOLBZPMBSA-N -1 0 425.300 3.106 40 0 IGABRM O=C([O-])CNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2cccnc2)n1 ZINC000328993817 568808893 /nfs/dbraw/zinc/80/88/93/568808893.db2.gz JCODEWYQJPNMMJ-UHFFFAOYSA-N -1 0 439.781 3.175 40 0 IGABRM Cc1cc(Br)cc(C)c1Nc1cc(-c2cccnc2)nc(NCC(=O)[O-])n1 ZINC000329041337 568810172 /nfs/dbraw/zinc/81/01/72/568810172.db2.gz SIOOXAXBWBSJIZ-UHFFFAOYSA-N -1 0 428.290 3.002 40 0 IGABRM Cc1ccc(N2C(=O)CS[C@H]2c2ccc(OC(=O)C[C@@H]3SC(=O)[N-]C3=O)cc2)cc1 ZINC000015057265 568893235 /nfs/dbraw/zinc/89/32/35/568893235.db2.gz NLZOCIKHPVFHGF-JXFKEZNVSA-N -1 0 442.518 3.421 40 0 IGABRM CC(=O)O[C@@H]1CC[C@@]2(COS(=O)(=O)[O-])C(=CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 ZINC000253597032 569209122 /nfs/dbraw/zinc/20/91/22/569209122.db2.gz ZEQNQHAATGHLFA-HJRPSSTNSA-N -1 0 426.531 3.250 40 0 IGABRM Cc1cc(C)cc(N2C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000033607697 569244838 /nfs/dbraw/zinc/24/48/38/569244838.db2.gz ZHCHXICZTUSWSS-VCHYOVAHSA-N -1 0 432.505 3.415 40 0 IGABRM CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c1[O-] ZINC000033770743 569246713 /nfs/dbraw/zinc/24/67/13/569246713.db2.gz SIUCKIFPICENDC-VIZOYTHASA-N -1 0 448.409 3.315 40 0 IGABRM COC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000059599901 569249713 /nfs/dbraw/zinc/24/97/13/569249713.db2.gz RXOOPRQOVRNARN-BYFAHHBGSA-N -1 0 426.450 3.170 40 0 IGABRM COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cn(CC(=O)[O-])c4ccccc34)C2=O)o1 ZINC000108205569 569252676 /nfs/dbraw/zinc/25/26/76/569252676.db2.gz ALMNIOHLYZUNGC-CAOOACKPSA-N -1 0 440.433 3.342 40 0 IGABRM O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2[O-])C1=O)N1CCCC1 ZINC000205856186 569255719 /nfs/dbraw/zinc/25/57/19/569255719.db2.gz LICVKSMSZVWUNC-WUXMJOGZSA-N -1 0 445.722 3.467 40 0 IGABRM Cc1cc(NC(=O)COc2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)ccc1Br ZINC000008732529 569290169 /nfs/dbraw/zinc/29/01/69/569290169.db2.gz FITBMKJLSVAQMY-CYBMUJFWSA-N -1 0 447.285 3.213 40 0 IGABRM CCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261362504 569315593 /nfs/dbraw/zinc/31/55/93/569315593.db2.gz DMXKEPRTPXFOFT-LJQANCHMSA-O -1 0 425.490 3.075 40 0 IGABRM COc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2c(C)noc2C)CC[C@H]1CC(=O)[O-] ZINC000049590445 291359091 /nfs/dbraw/zinc/35/90/91/291359091.db2.gz ABKOFVLNSQJLSD-WMZOPIPTSA-N -1 0 439.512 3.289 40 0 biogenic,in-vitro IGABRM CC[C@@H](C)[C@H](NC(=O)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(C)C)C(=O)[O-] ZINC000008743250 132292518 /nfs/dbraw/zinc/29/25/18/132292518.db2.gz JZLWYSPHIJJBDU-OAOYMFHYSA-N -1 0 446.548 3.469 40 0 IGABRM COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1OC ZINC000020493976 523910539 /nfs/dbraw/zinc/91/05/39/523910539.db2.gz NDLIKHJUTFTFPU-UHFFFAOYSA-N -1 0 427.482 3.081 40 0 IGABRM O=C(CSCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020460392 527024669 /nfs/dbraw/zinc/02/46/69/527024669.db2.gz VMBLYGHIIPHUCS-UHFFFAOYSA-N -1 0 432.502 3.288 40 0 IGABRM O=C([O-])CCCC[C@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1NC(=O)c1ccccc1 ZINC000012375912 527584044 /nfs/dbraw/zinc/58/40/44/527584044.db2.gz DOBCSAZFJKTPFM-QKNQBKEWSA-N -1 0 426.538 3.344 40 0 IGABRM CCOC(=O)c1ccc(NC(=O)C(=O)Nn2c(CCC(=O)[O-])ccc2-c2ccccc2)cc1 ZINC000408561778 555904484 /nfs/dbraw/zinc/90/44/84/555904484.db2.gz LDSLRZWCNPUXIO-UHFFFAOYSA-N -1 0 449.463 3.058 40 0 IGABRM COC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(OC)c(Cl)cc2OC)cc1C ZINC000408587320 555937542 /nfs/dbraw/zinc/93/75/42/555937542.db2.gz BLIZNNFTFRIXER-UHFFFAOYSA-N -1 0 429.878 3.018 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C1=O ZINC000408589164 555944527 /nfs/dbraw/zinc/94/45/27/555944527.db2.gz DTIXDHHPWDCXFM-CXUHLZMHSA-N -1 0 431.242 3.005 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2)C1=O ZINC000408595923 555962893 /nfs/dbraw/zinc/96/28/93/555962893.db2.gz XTYBZQCGACSCAA-OQLLNIDSSA-N -1 0 431.242 3.005 40 0 IGABRM CCc1nnc(S/C(=C\c2cc(I)c(O)c(OC)c2)C(=O)[O-])o1 ZINC000408633294 556007608 /nfs/dbraw/zinc/00/76/08/556007608.db2.gz XPSLCNNETQHMOX-POHAHGRESA-N -1 0 448.238 3.169 40 0 IGABRM COc1cc(C(=O)[O-])cc(I)c1OCC(=O)Nc1ccccc1 ZINC000408635682 556013713 /nfs/dbraw/zinc/01/37/13/556013713.db2.gz HENOIKGHVNQGMO-UHFFFAOYSA-N -1 0 427.194 3.016 40 0 IGABRM COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c2)c1 ZINC000408668299 556053710 /nfs/dbraw/zinc/05/37/10/556053710.db2.gz DOSPUTSHBVUCGA-UHFFFAOYSA-N -1 0 446.415 3.455 40 0 IGABRM COc1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1OC ZINC000009859176 556314252 /nfs/dbraw/zinc/31/42/52/556314252.db2.gz WTFLCLWCZVLGMG-UHFFFAOYSA-N -1 0 432.523 3.496 40 0 IGABRM O=C([O-])CNc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2cccc(F)c2)n1 ZINC000016399179 556605205 /nfs/dbraw/zinc/60/52/05/556605205.db2.gz KBCCNPJGGJWBKU-UHFFFAOYSA-N -1 0 425.811 3.075 40 0 IGABRM CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 ZINC000038753827 556616711 /nfs/dbraw/zinc/61/67/11/556616711.db2.gz VLWAJAGRXKMIJW-INIZCTEOSA-N -1 0 429.542 3.451 40 0 IGABRM COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1 ZINC000040946195 556652454 /nfs/dbraw/zinc/65/24/54/556652454.db2.gz YBZORUZTZXTAJC-CYBMUJFWSA-N -1 0 433.511 3.359 40 0 IGABRM CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)C4CCCC4)[n-]n3c(=O)c2C1 ZINC000019085908 556699786 /nfs/dbraw/zinc/69/97/86/556699786.db2.gz VBBFLEMMFRTHOW-FQEVSTJZSA-N -1 0 439.560 3.219 40 0 IGABRM O=C([O-])CN(CCc1cccc(F)c1)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 ZINC000257212963 556702644 /nfs/dbraw/zinc/70/26/44/556702644.db2.gz CFPQKZPFMQNBJC-WTNAPCKOSA-N -1 0 446.494 3.452 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)c4ccc(C)cc4)[n-]n3c(=O)c2C1 ZINC000019135368 556705791 /nfs/dbraw/zinc/70/57/91/556705791.db2.gz RDGVHFIHSRPHOB-NRFANRHFSA-N -1 0 433.512 3.015 40 0 IGABRM COc1cccc(C(=O)N2CCC[C@@]2(C[C@H]2CC(c3ccc(F)cc3)=NO2)C(=O)[O-])c1 ZINC000019564453 556805396 /nfs/dbraw/zinc/80/53/96/556805396.db2.gz LLTLGKFZUYSKMR-AUSIDOKSSA-N -1 0 426.444 3.477 40 0 IGABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(F)cc3)cc2)n1 ZINC000019933494 556949896 /nfs/dbraw/zinc/94/98/96/556949896.db2.gz AYMPMJMKTULTDE-AWEZNQCLSA-N -1 0 430.461 3.131 40 0 IGABRM Nn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1ccc(Cl)cc1Cl ZINC000409171692 556983774 /nfs/dbraw/zinc/98/37/74/556983774.db2.gz FDYCZLQWLMYQDS-UHFFFAOYSA-N -1 0 438.296 3.395 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409239192 557020330 /nfs/dbraw/zinc/02/03/30/557020330.db2.gz OUHYMJHRZMNESA-CXUHLZMHSA-N -1 0 430.844 3.295 40 0 IGABRM COc1cccc(N2C(=O)[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])c1 ZINC000409293126 557050413 /nfs/dbraw/zinc/05/04/13/557050413.db2.gz JBSJJEZLBLDKPD-NHCUHLMSSA-N -1 0 445.427 3.020 40 0 IGABRM COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000106764342 557161422 /nfs/dbraw/zinc/16/14/22/557161422.db2.gz UJLNIWSGDABYKB-PDGQHHTCSA-N -1 0 429.450 3.274 40 0 IGABRM Nc1nnc(SCc2cc(=O)n3nc(SCc4ccccc4Cl)[n-]c3n2)s1 ZINC000100071815 557239843 /nfs/dbraw/zinc/23/98/43/557239843.db2.gz LXBCAOKUGZODPK-UHFFFAOYSA-N -1 0 437.963 3.089 40 0 IGABRM CCn1cc(CCC(=O)N2Cc3nc4c(-c5ccccc5)c(C)[n-]n4c(=O)c3C2)c(C)n1 ZINC000100215390 557248179 /nfs/dbraw/zinc/24/81/79/557248179.db2.gz KNXLSFPJBCTFHK-UHFFFAOYSA-N -1 0 430.512 3.410 40 0 IGABRM CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)C5CCCCC5)CC4)[n-]n3c(=O)c2C1 ZINC000100242803 557254536 /nfs/dbraw/zinc/25/45/36/557254536.db2.gz VXIVFGNNWNBEBH-UHFFFAOYSA-N -1 0 439.560 3.016 40 0 IGABRM CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1Cl ZINC000409138859 557312190 /nfs/dbraw/zinc/31/21/90/557312190.db2.gz IYVQKZRTTBXWHE-VZUCSPMQSA-N -1 0 434.253 3.056 40 0 IGABRM Cc1cccc(CSCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1 ZINC000222560742 557351962 /nfs/dbraw/zinc/35/19/62/557351962.db2.gz FVODWFCIGCTTKX-UHFFFAOYSA-N -1 0 448.595 3.311 40 0 IGABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c(C)c1 ZINC000223202258 557445417 /nfs/dbraw/zinc/44/54/17/557445417.db2.gz YJGXYALUYVFCQQ-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])cc1 ZINC000016291959 557472278 /nfs/dbraw/zinc/47/22/78/557472278.db2.gz ZCBBSYXMCWWMRR-UHFFFAOYSA-N -1 0 440.262 3.425 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCCc2ccc(F)cc2)s1 ZINC000223847094 557519970 /nfs/dbraw/zinc/51/99/70/557519970.db2.gz MOBBZMJKDRYTJI-UHFFFAOYSA-N -1 0 434.518 3.149 40 0 IGABRM COc1ccccc1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000224362735 557597987 /nfs/dbraw/zinc/59/79/87/557597987.db2.gz USSZQCMQTOXMRE-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM CC(C)(C)SCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000224606607 557630268 /nfs/dbraw/zinc/63/02/68/557630268.db2.gz LHKLOWKDAVWCCL-UHFFFAOYSA-N -1 0 434.996 3.254 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(C)c(C)c2)cc1Br ZINC000224875335 557661001 /nfs/dbraw/zinc/66/10/01/557661001.db2.gz DYANKXYEPBZBES-UHFFFAOYSA-N -1 0 428.304 3.354 40 0 IGABRM CCc1cc2c(cc1O[C@@H](C)C(=O)N[C@H](C)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027878 568663106 /nfs/dbraw/zinc/66/31/06/568663106.db2.gz HXFDUUAQEGEEDQ-NEPJUHHUSA-N -1 0 430.482 3.144 40 0 IGABRM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2Oc2cccc(F)c2)cc1 ZINC000257215183 568672095 /nfs/dbraw/zinc/67/20/95/568672095.db2.gz CPBXVJUKOSZBOL-UHFFFAOYSA-N -1 0 449.481 3.140 40 0 IGABRM O=C([N-]S(=O)(=O)c1ccccc1Br)c1ccc(Oc2ncccn2)cc1 ZINC000257331166 568724979 /nfs/dbraw/zinc/72/49/79/568724979.db2.gz XRRKSLJRBCXKSQ-UHFFFAOYSA-N -1 0 434.271 3.150 40 0 IGABRM Cc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC(=O)[O-])n1 ZINC000329024858 568809632 /nfs/dbraw/zinc/80/96/32/568809632.db2.gz PCIXRKFUQAZIFO-UHFFFAOYSA-N -1 0 432.402 3.303 40 0 IGABRM Cc1cccc(N2C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C(=O)[N-]C2=S)c1C ZINC000033397268 569243916 /nfs/dbraw/zinc/24/39/16/569243916.db2.gz XEZKBAVJNKRZMM-LICLKQGHSA-N -1 0 432.505 3.415 40 0 IGABRM CCOC(=O)C1=C(C)NC(SCCC(=O)[O-])=N[C@H]1c1cccc(Br)c1 ZINC000033797582 569246985 /nfs/dbraw/zinc/24/69/85/569246985.db2.gz AATAQRVEPIXOKP-HNNXBMFYSA-N -1 0 427.320 3.494 40 0 IGABRM COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000034704903 569247323 /nfs/dbraw/zinc/24/73/23/569247323.db2.gz YAXUBZDCLSAQLZ-JAIQZWGSSA-N -1 0 448.456 3.336 40 0 IGABRM O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c1 ZINC000107840475 569251477 /nfs/dbraw/zinc/25/14/77/569251477.db2.gz HKJUAMVMWJFAMW-AQTBWJFISA-N -1 0 439.493 3.224 40 0 IGABRM Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)COCC(=O)[O-])C=C3C)nc21 ZINC000072321019 291354697 /nfs/dbraw/zinc/35/46/97/291354697.db2.gz DMRPFADSWPITAR-FHWLQOOXSA-N -1 0 427.545 3.486 40 0 biogenic,in-vitro IGABRM CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(CCO)C(=O)[C@H]13 ZINC000012659601 519557920 /nfs/dbraw/zinc/55/79/20/519557920.db2.gz OIKFDHXDOGJMOI-XGFAYLFBSA-N -1 0 443.584 3.490 40 0 IGABRM COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)cc1 ZINC000022518217 522051013 /nfs/dbraw/zinc/05/10/13/522051013.db2.gz DAUXKXUHHBWGTK-UHFFFAOYSA-N -1 0 430.526 3.478 40 0 IGABRM COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1ccc(C(=O)N2CCCCC2)cc1 ZINC000012485099 524675797 /nfs/dbraw/zinc/67/57/97/524675797.db2.gz FGCHYSSJOGXGQF-UHFFFAOYSA-N -1 0 431.514 3.081 40 0 IGABRM Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c1 ZINC000022525094 524781426 /nfs/dbraw/zinc/78/14/26/524781426.db2.gz SGXLPXVVGOZARC-MRXNPFEDSA-N -1 0 426.498 3.300 40 0 IGABRM COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000020460903 524980670 /nfs/dbraw/zinc/98/06/70/524980670.db2.gz PCPREPDFZKXKBO-HNNXBMFYSA-N -1 0 427.482 3.297 40 0 IGABRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)C=Cc1ccco1 ZINC000016430060 526348116 /nfs/dbraw/zinc/34/81/16/526348116.db2.gz BELYNRVWOINEQM-GQCTYLIASA-N -1 0 442.234 3.109 40 0 IGABRM CCOP(=O)(OCC)C(C(=O)OC)=C([O-])C(=O)Nc1ccc(Cl)cc1Cl ZINC000001626811 555706993 /nfs/dbraw/zinc/70/69/93/555706993.db2.gz WUPIDXQOYUEVQZ-ZDUSSCGKSA-N -1 0 426.189 3.309 40 0 IGABRM CC(C)OC(=O)c1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc(C(=O)OC(C)C)c1 ZINC000034705295 555821532 /nfs/dbraw/zinc/82/15/32/555821532.db2.gz LJORUAWHBYYAPG-WXRFYESLSA-N -1 0 429.469 3.278 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O ZINC000408590843 555950514 /nfs/dbraw/zinc/95/05/14/555950514.db2.gz IIPJNVCIKZSFHG-WUXMJOGZSA-N -1 0 425.622 3.340 40 0 IGABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c1 ZINC000408693507 556099210 /nfs/dbraw/zinc/09/92/10/556099210.db2.gz XYSWWUMKQXAHDY-UHFFFAOYSA-N -1 0 434.514 3.139 40 0 IGABRM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCCCC3)ccc21 ZINC000015245643 556513541 /nfs/dbraw/zinc/51/35/41/556513541.db2.gz CPUCPYQYUJQKKS-UHFFFAOYSA-N -1 0 441.553 3.413 40 0 IGABRM Cc1ccc(CN(Cc2ncc(C(=O)[O-])c(NCc3ccccc3)n2)S(C)(=O)=O)cc1 ZINC000049469892 556705755 /nfs/dbraw/zinc/70/57/55/556705755.db2.gz AMRCBLOQSUOPAK-UHFFFAOYSA-N -1 0 440.525 3.057 40 0 IGABRM CCOc1cc(OCC)c(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1Br ZINC000409125923 556965182 /nfs/dbraw/zinc/96/51/82/556965182.db2.gz AGZKSAGWQOECFI-AWNIVKPZSA-N -1 0 430.276 3.367 40 0 IGABRM COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1OC ZINC000020046258 556973395 /nfs/dbraw/zinc/97/33/95/556973395.db2.gz PUTAFGCRGJERAF-UHFFFAOYSA-N -1 0 427.482 3.081 40 0 IGABRM Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)[O-])C2=O)c1 ZINC000409169491 556980462 /nfs/dbraw/zinc/98/04/62/556980462.db2.gz RDJJEDIBSAWEEE-LICLKQGHSA-N -1 0 426.450 3.133 40 0 IGABRM Cc1nnc(SC(=Cc2cc(Cl)cc(I)c2O)C(=O)[O-])[nH]1 ZINC000409193050 556992705 /nfs/dbraw/zinc/99/27/05/556992705.db2.gz HMTRRHFZKBQZNA-OQFOIZHKSA-N -1 0 437.646 3.295 40 0 IGABRM CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2C)cc1 ZINC000409338950 557074095 /nfs/dbraw/zinc/07/40/95/557074095.db2.gz QZUNWDYJSNHLSM-UHFFFAOYSA-N -1 0 426.498 3.386 40 0 IGABRM Cc1cccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1 ZINC000216464326 557147075 /nfs/dbraw/zinc/14/70/75/557147075.db2.gz ZSQZVRXXCNQALQ-UHFFFAOYSA-N -1 0 446.554 3.145 40 0 IGABRM CC[C@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 ZINC000217489062 557169699 /nfs/dbraw/zinc/16/96/99/557169699.db2.gz MVPCYXXYIKGOMN-AWEZNQCLSA-N -1 0 436.530 3.133 40 0 IGABRM CC(C)(C)C(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(Cc1cccnc1)CC3 ZINC000100233788 557251045 /nfs/dbraw/zinc/25/10/45/557251045.db2.gz UAGBCIDCXDWQQL-OAQYLSRUSA-N -1 0 448.571 3.488 40 0 IGABRM CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1cc(=O)n2[n-]c(C3CCOCC3)cc2n1 ZINC000100730012 557272274 /nfs/dbraw/zinc/27/22/74/557272274.db2.gz DXFDCJIXQMWJAH-JOCHJYFZSA-N -1 0 438.484 3.185 40 0 IGABRM COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000409068846 557289284 /nfs/dbraw/zinc/28/92/84/557289284.db2.gz JJBFDVRLNWJPPK-AUEGDVLESA-N -1 0 434.253 3.055 40 0 IGABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2Cl)c(C)c1 ZINC000014155013 557426833 /nfs/dbraw/zinc/42/68/33/557426833.db2.gz MCYSIZLJSCGNJQ-UHFFFAOYSA-N -1 0 449.960 3.095 40 0 IGABRM COc1ccccc1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000223114866 557433455 /nfs/dbraw/zinc/43/34/55/557433455.db2.gz SWVYHIHTYWXSRM-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCCOC3CCCCC3)s2)cc1 ZINC000223307783 557457425 /nfs/dbraw/zinc/45/74/25/557457425.db2.gz OKVLUBDMCVUEOS-UHFFFAOYSA-N -1 0 438.575 3.117 40 0 IGABRM COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1c(F)c(F)c(OC)c(F)c1F ZINC000017097855 557480165 /nfs/dbraw/zinc/48/01/65/557480165.db2.gz VAHGXGABEMEWNR-UHFFFAOYSA-N -1 0 432.351 3.085 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@H]3CCCc4ccccc43)s2)c1 ZINC000223692189 557502890 /nfs/dbraw/zinc/50/28/90/557502890.db2.gz PSHQLPIMABRBNX-KRWDZBQOSA-N -1 0 428.539 3.455 40 0 IGABRM COc1ccc(-c2nnc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)s2)cc1 ZINC000223795853 557514585 /nfs/dbraw/zinc/51/45/85/557514585.db2.gz AMPZMPBVGJFTSH-UHFFFAOYSA-N -1 0 430.511 3.141 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]C23CC4CC(CC(C4)C2)C3)s1 ZINC000224305817 557588135 /nfs/dbraw/zinc/58/81/35/557588135.db2.gz RKXZYGGQLOHJGH-UHFFFAOYSA-N -1 0 432.571 3.346 40 0 IGABRM CC(C)Oc1ccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1 ZINC000224497021 557612923 /nfs/dbraw/zinc/61/29/23/557612923.db2.gz NBDBUPSOLNIQND-UHFFFAOYSA-N -1 0 440.591 3.221 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)c(C)c2)cc1OC ZINC000224807209 557653570 /nfs/dbraw/zinc/65/35/70/557653570.db2.gz JUAJHOFHDITWAB-UHFFFAOYSA-N -1 0 444.303 3.055 40 0 IGABRM Cc1ccc(OC[C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 ZINC000225046429 557682676 /nfs/dbraw/zinc/68/26/76/557682676.db2.gz XSIAZLWCHWXEKB-HNNXBMFYSA-N -1 0 446.554 3.153 40 0 IGABRM COc1cc2c(cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@@H]1CCCO1)CCCC2 ZINC000225775444 557776041 /nfs/dbraw/zinc/77/60/41/557776041.db2.gz FXVZDVJWYHZYLR-SFHVURJKSA-N -1 0 444.553 3.284 40 0 IGABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(N2CCCC2=O)cc1 ZINC000032814510 557806915 /nfs/dbraw/zinc/80/69/15/557806915.db2.gz LICBKRLGXUKUFZ-UHFFFAOYSA-N -1 0 425.304 3.385 40 0 IGABRM CSCC[C@H](NC(=O)COc1ccc(C)cc1-c1cc2ccccc2c(=O)o1)C(=O)[O-] ZINC000256028115 568663101 /nfs/dbraw/zinc/66/31/01/568663101.db2.gz UNJHIUVWWAZZKO-SFHVURJKSA-N -1 0 441.505 3.470 40 0 IGABRM COc1cc(C(=O)[N-]S(=O)(=O)c2cccc(Br)c2)ccc1OC(F)F ZINC000257216231 568672460 /nfs/dbraw/zinc/67/24/60/568672460.db2.gz CTQGYZBZQFSIRI-UHFFFAOYSA-N -1 0 436.230 3.178 40 0 IGABRM O=C([N-]S(=O)(=O)c1cccc(Br)c1)c1cc(-n2cccn2)ccc1Cl ZINC000257298568 568710566 /nfs/dbraw/zinc/71/05/66/568710566.db2.gz RMHQUNUKPWSBNO-UHFFFAOYSA-N -1 0 440.706 3.407 40 0 IGABRM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2Oc2ccccc2)cc1 ZINC000257341786 568729434 /nfs/dbraw/zinc/72/94/34/568729434.db2.gz ZLYUAHOJVYHPSS-UHFFFAOYSA-N -1 0 431.491 3.001 40 0 IGABRM CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365683 568733785 /nfs/dbraw/zinc/73/37/85/568733785.db2.gz UPHNPXOGFRCUNN-FQEVSTJZSA-O -1 0 437.501 3.250 40 0 IGABRM O=C([O-])CNc1nc(Nc2ccc(C(F)(F)F)cc2Br)cc(C2CC2)n1 ZINC000329030301 568809741 /nfs/dbraw/zinc/80/97/41/568809741.db2.gz QCPKAEHVUSNOFB-UHFFFAOYSA-N -1 0 431.212 3.219 40 0 IGABRM CCc1ccccc1N1C(=O)C(=Cc2cn(CC(N)=O)c3ccccc23)C(=O)[N-]C1=S ZINC000033366830 569243585 /nfs/dbraw/zinc/24/35/85/569243585.db2.gz FKTAMHCVCJFDOA-GZTJUZNOSA-N -1 0 432.505 3.361 40 0 IGABRM CCOc1cccc(N2C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000033750580 569246448 /nfs/dbraw/zinc/24/64/48/569246448.db2.gz BZBODISBPSAWDB-VCHYOVAHSA-N -1 0 448.504 3.197 40 0 IGABRM CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000205708222 569255623 /nfs/dbraw/zinc/25/56/23/569255623.db2.gz UHSXQWVPNJZLSY-VZUCSPMQSA-N -1 0 434.253 3.056 40 0 IGABRM CSc1ccc(C2=NN(C(C)=O)[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])C2)cc1 ZINC000008955205 569292567 /nfs/dbraw/zinc/29/25/67/569292567.db2.gz TZQYOCKPKRPKKM-FCHUYYIVSA-N -1 0 436.537 3.458 40 0 IGABRM O=C([O-])c1cccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1 ZINC000013083794 569309336 /nfs/dbraw/zinc/30/93/36/569309336.db2.gz MDPTVPPWSVUKJI-HNNXBMFYSA-N -1 0 431.445 3.142 40 0 IGABRM COC[C@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218231657 569456850 /nfs/dbraw/zinc/45/68/50/569456850.db2.gz PJMDWCXVTCHQIS-LNLFQRSKSA-N -1 0 439.327 3.415 40 0 IGABRM O=C([O-])[C@]1(CO)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218241451 569456860 /nfs/dbraw/zinc/45/68/60/569456860.db2.gz KSZPKOFGBOREMJ-YQQAZPJKSA-N -1 0 445.718 3.106 40 0 IGABRM COc1cc(C(=O)N2CCCC[C@@H]2c2cc3nc(C)cc(=O)n3[n-]2)cc(OC)c1OC ZINC000012161004 522071760 /nfs/dbraw/zinc/07/17/60/522071760.db2.gz XWBRQLXKVLWFFY-MRXNPFEDSA-N -1 0 426.473 3.137 40 0 IGABRM COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035897899 522305832 /nfs/dbraw/zinc/30/58/32/522305832.db2.gz BRAWOEFNIXTRGW-OAACRXHESA-N -1 0 446.506 3.310 40 0 IGABRM CCc1c(C)sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1C(=O)NCc1cccnc1 ZINC000035897773 523719049 /nfs/dbraw/zinc/71/90/49/523719049.db2.gz QGTZLUDNVXNPKI-FZCLSBEQSA-N -1 0 439.537 3.405 40 0 IGABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000022530918 525025858 /nfs/dbraw/zinc/02/58/58/525025858.db2.gz FTUOERCWMSVORT-UHFFFAOYSA-N -1 0 446.550 3.434 40 0 IGABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)n1 ZINC000022533157 525695162 /nfs/dbraw/zinc/69/51/62/525695162.db2.gz VFOZZUYHBFSJDI-UHFFFAOYSA-N -1 0 432.889 3.257 40 0 IGABRM COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c1 ZINC000020456085 526238455 /nfs/dbraw/zinc/23/84/55/526238455.db2.gz VCUBUBLUNWHPHE-OAHLLOKOSA-N -1 0 427.482 3.297 40 0 IGABRM O=C([O-])CNc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2ccccc2F)n1 ZINC000016450567 527613740 /nfs/dbraw/zinc/61/37/40/527613740.db2.gz VCCJJTNYPSFYTK-UHFFFAOYSA-N -1 0 425.811 3.075 40 0 IGABRM CC[C@@H](C)[C@@H](NC(=O)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(C)C)C(=O)[O-] ZINC000008743252 535662572 /nfs/dbraw/zinc/66/25/72/535662572.db2.gz JZLWYSPHIJJBDU-AXUOBQJMSA-N -1 0 446.548 3.469 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Br)cc2)C1=O ZINC000408589647 555945119 /nfs/dbraw/zinc/94/51/19/555945119.db2.gz FGBBTSWMJOLTHT-OQLLNIDSSA-N -1 0 431.242 3.005 40 0 IGABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)NCC(C)C)cc2)c1 ZINC000408610680 555980508 /nfs/dbraw/zinc/98/05/08/555980508.db2.gz VGXJGJBAGOFKOX-OAHLLOKOSA-N -1 0 436.530 3.044 40 0 IGABRM O=C(NCc1ccc2c(c1)OCCO2)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000009859159 556314308 /nfs/dbraw/zinc/31/43/08/556314308.db2.gz CCNMSHACGHDKHG-UHFFFAOYSA-N -1 0 430.507 3.250 40 0 IGABRM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3Oc3ccccc3)cc2[nH]c1=O ZINC000013582163 556528388 /nfs/dbraw/zinc/52/83/88/556528388.db2.gz WKGFDKPHYGHERC-UHFFFAOYSA-N -1 0 443.868 3.463 40 0 IGABRM COC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)CC1 ZINC000013668092 556548633 /nfs/dbraw/zinc/54/86/33/556548633.db2.gz LNDPFMAQRKAJMV-UHFFFAOYSA-N -1 0 436.917 3.166 40 0 IGABRM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000033887811 556569140 /nfs/dbraw/zinc/56/91/40/556569140.db2.gz PMXMDADTIYYQPC-UHFFFAOYSA-N -1 0 444.962 3.324 40 0 IGABRM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc32)cc1 ZINC000016740458 556634582 /nfs/dbraw/zinc/63/45/82/556634582.db2.gz GECPZHVHANABDE-UHFFFAOYSA-N -1 0 446.488 3.374 40 0 IGABRM COc1cc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c(OC)cc1Cl ZINC000044845114 556669431 /nfs/dbraw/zinc/66/94/31/556669431.db2.gz FYGSTQYSRWEKFG-UHFFFAOYSA-N -1 0 440.905 3.293 40 0 IGABRM CC(C)C[C@H]([NH2+][C@@H](Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)[O-])C(=O)[O-] ZINC000001549629 556741863 /nfs/dbraw/zinc/74/18/63/556741863.db2.gz NTCCRGGIJNDEAB-IRXDYDNUSA-N -1 0 428.316 3.323 40 0 investigational IGABRM CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409075674 556943828 /nfs/dbraw/zinc/94/38/28/556943828.db2.gz TUWSPUCLSRWZLV-KPKJPENVSA-N -1 0 430.276 3.367 40 0 IGABRM O=C([O-])COc1ccc(Br)cc1/C=C1\NC(=S)N(C2CCCCC2)C1=O ZINC000409089172 556951339 /nfs/dbraw/zinc/95/13/39/556951339.db2.gz HPZOHVQIUZRGDI-ZROIWOOFSA-N -1 0 439.331 3.303 40 0 IGABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)[O-])C2=O)c(C)c1 ZINC000409182313 556989990 /nfs/dbraw/zinc/98/99/90/556989990.db2.gz JUPXQGHYYYELSM-VCHYOVAHSA-N -1 0 440.477 3.442 40 0 IGABRM CCOc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(I)c1O ZINC000409192084 556992207 /nfs/dbraw/zinc/99/22/07/556992207.db2.gz UOONOVPSXRJMPI-WDZFZDKYSA-N -1 0 447.254 3.040 40 0 IGABRM COc1cccc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)c1OCC(=O)[O-] ZINC000409220433 557016185 /nfs/dbraw/zinc/01/61/85/557016185.db2.gz ZJYGWMMDSFVEET-LICLKQGHSA-N -1 0 427.434 3.078 40 0 IGABRM Cc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])cc1 ZINC000409279352 557046118 /nfs/dbraw/zinc/04/61/18/557046118.db2.gz HJNLKDXAQQTPLA-NHCUHLMSSA-N -1 0 429.428 3.319 40 0 IGABRM COc1ccccc1N1C(=O)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-] ZINC000409287375 557050978 /nfs/dbraw/zinc/05/09/78/557050978.db2.gz UOKYTFLQGNSLMY-OYRHEFFESA-N -1 0 445.427 3.020 40 0 IGABRM CCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCCCC5)C4)[n-]n3c(=O)c2C1 ZINC000100234563 557253379 /nfs/dbraw/zinc/25/33/79/557253379.db2.gz HFDUZHPXDNXGRI-KRWDZBQOSA-N -1 0 439.560 3.016 40 0 IGABRM O=C(c1ccccc1)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CC1)CC3 ZINC000100243222 557255490 /nfs/dbraw/zinc/25/54/90/557255490.db2.gz FHJHCCIWNQRHMU-NRFANRHFSA-N -1 0 445.523 3.097 40 0 IGABRM COc1ccc(-c2nnc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)s2)cc1 ZINC000222765957 557384487 /nfs/dbraw/zinc/38/44/87/557384487.db2.gz SOHNDGCBOQEDPQ-UHFFFAOYSA-N -1 0 444.538 3.450 40 0 IGABRM Cc1ccc(OC[C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000222809454 557389245 /nfs/dbraw/zinc/38/92/45/557389245.db2.gz RVUHTCIUXLEBMC-OAHLLOKOSA-N -1 0 446.554 3.153 40 0 IGABRM COc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1C(=O)N1CCC(C)CC1 ZINC000014398919 557436438 /nfs/dbraw/zinc/43/64/38/557436438.db2.gz QDPLFYGLHVRORG-UHFFFAOYSA-N -1 0 432.498 3.066 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCCc2ccccc2)s1)c1ccc(Cl)cc1 ZINC000224129504 557564682 /nfs/dbraw/zinc/56/46/82/557564682.db2.gz IBNURFDVKRQTIG-UHFFFAOYSA-N -1 0 436.946 3.355 40 0 IGABRM COc1ccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 ZINC000224515575 557615141 /nfs/dbraw/zinc/61/51/41/557615141.db2.gz HGHISRPBLATCCK-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCCC1 ZINC000225079477 557685750 /nfs/dbraw/zinc/68/57/50/557685750.db2.gz IHPQXYBJEVVKEE-UHFFFAOYSA-N -1 0 439.537 3.023 40 0 IGABRM COc1cccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1 ZINC000225263191 557706692 /nfs/dbraw/zinc/70/66/92/557706692.db2.gz PFTVEJVVSBVZDA-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2cccc(OC(C)C)c2)s1 ZINC000225275412 557708054 /nfs/dbraw/zinc/70/80/54/557708054.db2.gz STCLPIBGKIXJHV-UHFFFAOYSA-N -1 0 446.554 3.365 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]Cc2ccco2)s1)c1ccc(Cl)cc1Cl ZINC000225436777 557722804 /nfs/dbraw/zinc/72/28/04/557722804.db2.gz UUTCUIJOMXRBSB-UHFFFAOYSA-N -1 0 433.298 3.169 40 0 IGABRM COC(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)c1 ZINC000225718105 557767951 /nfs/dbraw/zinc/76/79/51/557767951.db2.gz NAPVMKUQDHXUJE-UHFFFAOYSA-N -1 0 436.511 3.240 40 0 IGABRM CN([C@H](Cc1ccc(Br)cc1)C(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1 ZINC000260679398 557840442 /nfs/dbraw/zinc/84/04/42/557840442.db2.gz LMRVVHHZNUCXLU-OAHLLOKOSA-N -1 0 432.723 3.419 40 0 IGABRM CSCC[C@@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1C)C(=O)[O-] ZINC000256028177 568663014 /nfs/dbraw/zinc/66/30/14/568663014.db2.gz XQPQJWBLLKZZRZ-UYAOXDASSA-N -1 0 443.521 3.151 40 0 IGABRM CCc1cc2c(cc1O[C@H](C)C(=O)N[C@H](C)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027881 568663212 /nfs/dbraw/zinc/66/32/12/568663212.db2.gz HXFDUUAQEGEEDQ-VXGBXAGGSA-N -1 0 430.482 3.144 40 0 IGABRM CCc1cc2c(cc1OCC(=O)N[C@@H](C(=O)[O-])C(C)C)occ(-c1nc(C)cs1)c2=O ZINC000256028225 568663425 /nfs/dbraw/zinc/66/34/25/568663425.db2.gz ZDANSFSJRUEFAM-LJQANCHMSA-N -1 0 444.509 3.392 40 0 IGABRM CC(C)(C)c1ccc2c(c1)[C@H]1O[C@H]3CCN(C(=O)COCC(=O)[O-])[C@H]3C[C@@H]1C(C)(C)O2 ZINC000257240407 568683938 /nfs/dbraw/zinc/68/39/38/568683938.db2.gz HTHOHBZBSNOPHV-YZVAWVHESA-N -1 0 431.529 3.303 40 0 IGABRM Cc1cc(C)n(-c2cccc(C(=O)[N-]S(=O)(=O)c3ccccc3Br)c2)n1 ZINC000257282056 568702905 /nfs/dbraw/zinc/70/29/05/568702905.db2.gz OSDYDMBUVDCLPF-UHFFFAOYSA-N -1 0 434.315 3.370 40 0 IGABRM Cc1nc(N(C)CCc2ccccc2)ncc1C(=O)[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000257328753 568723663 /nfs/dbraw/zinc/72/36/63/568723663.db2.gz XGYWUPCLHFAZBB-UHFFFAOYSA-N -1 0 444.944 3.236 40 0 IGABRM O=C([O-])CNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(C(F)(F)F)n1 ZINC000329036980 568810032 /nfs/dbraw/zinc/81/00/32/568810032.db2.gz RLLWQZLHGAZZRG-UHFFFAOYSA-N -1 0 430.692 3.131 40 0 IGABRM Cc1ccsc1C[N@@H+]1CCc2nc([C@@H]3CCCN3C(=O)C[C@H]3CCCO3)[nH]c(=O)c2C1 ZINC000253599786 569209103 /nfs/dbraw/zinc/20/91/03/569209103.db2.gz UNNMZLDFUWJFHS-APWZRJJASA-N -1 0 442.585 3.343 40 0 IGABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000009974070 569220507 /nfs/dbraw/zinc/22/05/07/569220507.db2.gz UQPZDAGIUKEJQW-RTWAWAEBSA-N -1 0 447.443 3.469 40 0 IGABRM CSc1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 ZINC000026117718 569242473 /nfs/dbraw/zinc/24/24/73/569242473.db2.gz CATRNTLHVDWSKZ-UHFFFAOYSA-N -1 0 438.596 3.404 40 0 IGABRM Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)c(Br)c1 ZINC000008732522 569290195 /nfs/dbraw/zinc/29/01/95/569290195.db2.gz WRAMGBZJJFNAIY-CYBMUJFWSA-N -1 0 447.285 3.213 40 0 IGABRM O=S(=O)([O-])c1ccc(NN=c2cc(-c3ccncc3)nc(NC3CCCCC3)[nH]2)cc1 ZINC000329042544 569584168 /nfs/dbraw/zinc/58/41/68/569584168.db2.gz SNHQVMADHFMOHA-UHFFFAOYSA-N -1 0 440.529 3.969 40 0 IGABRM CCOC(=O)C1=CC[C@@]23CC[C@@H]([C@]2(OC(C)=O)CC1)[C@@](C)(/C=C/C=C(\C)C(=O)[O-])OC3=O ZINC000034299174 290700539 /nfs/dbraw/zinc/70/05/39/290700539.db2.gz GSKWIWOAUZQVES-KIYTZTPYSA-N -1 0 446.496 3.261 40 0 biogenic,in-vitro IGABRM CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)CSCC(=O)[O-])C2)C3)cc1 ZINC000004237478 291359532 /nfs/dbraw/zinc/35/95/32/291359532.db2.gz LECIMCSYSPQEBR-GOEBONIOSA-N -1 0 444.578 3.001 40 0 biogenic,in-vitro IGABRM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 ZINC000003229526 132262481 /nfs/dbraw/zinc/26/24/81/132262481.db2.gz NJMXYMPVYVAPOI-UHFFFAOYSA-N -1 0 443.447 3.361 40 0 IGABRM COC(=O)c1ccsc1NC(=O)c1ccsc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035897897 522306202 /nfs/dbraw/zinc/30/62/02/522306202.db2.gz BRAWOEFNIXTRGW-QOBDMFJFSA-N -1 0 446.506 3.310 40 0 IGABRM CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O ZINC000015245464 524000903 /nfs/dbraw/zinc/00/09/03/524000903.db2.gz PSWGTVGHQOYKFT-HNNXBMFYSA-N -1 0 429.542 3.315 40 0 IGABRM C[C@H](CCOC(=O)CCC(=O)[O-])CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]2(C)O ZINC000251976376 524220196 /nfs/dbraw/zinc/22/01/96/524220196.db2.gz DQOOFQPFNNGTHL-LEYVUZPKSA-N -1 0 442.593 3.136 40 0 biogenic,in-vitro IGABRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Nc1sc2c(c1C(=O)NC1CCCCC1)CCC2 ZINC000035897641 526336637 /nfs/dbraw/zinc/33/66/37/526336637.db2.gz FCMMJIAODKQJRQ-NONVJHHQSA-N -1 0 432.542 3.116 40 0 IGABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(OC)c(O)c3)C(=O)[O-])n[nH]2)c1 ZINC000408630732 556001661 /nfs/dbraw/zinc/00/16/61/556001661.db2.gz AREJRQXMICDMFA-IDUWFGFVSA-N -1 0 429.454 3.421 40 0 IGABRM O=C([O-])COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O ZINC000009235252 556263481 /nfs/dbraw/zinc/26/34/81/556263481.db2.gz WFWKAUYLECHBLB-FRKPEAEDSA-N -1 0 448.403 3.103 40 0 IGABRM CCOc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2C[C@@H](C)O[C@H](C)C2)cc1OC ZINC000036370392 556306963 /nfs/dbraw/zinc/30/69/63/556306963.db2.gz WRZQDVCXMBMGMS-VFVRVIDISA-N -1 0 432.546 3.411 40 0 IGABRM COC(=O)[C@@]([N-]c1nccs1)(NC(=O)c1ccc(Br)cc1)C(F)(F)F ZINC000015304023 556517467 /nfs/dbraw/zinc/51/74/67/556517467.db2.gz WORFVATUHSJVKL-ZDUSSCGKSA-N -1 0 438.225 3.179 40 0 IGABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccccc2)c1 ZINC000016096065 556582439 /nfs/dbraw/zinc/58/24/39/556582439.db2.gz GAPXZUNOPFJKSF-UHFFFAOYSA-N -1 0 426.494 3.435 40 0 IGABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 ZINC000016097097 556582802 /nfs/dbraw/zinc/58/28/02/556582802.db2.gz MUSZKJUTSYHJDU-UHFFFAOYSA-N -1 0 448.522 3.305 40 0 IGABRM O=C([O-])C1CCN(C(=O)CSc2cc(C(F)(F)F)c3cc4c(cc3n2)OCO4)CC1 ZINC000016383597 556604051 /nfs/dbraw/zinc/60/40/51/556604051.db2.gz FTSMRQJLPZZTMG-UHFFFAOYSA-N -1 0 442.415 3.398 40 0 IGABRM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000016525330 556614064 /nfs/dbraw/zinc/61/40/64/556614064.db2.gz VMYQKCFGZJHJGM-QGZVFWFLSA-N -1 0 448.401 3.120 40 0 IGABRM COCc1nn2c(ncc3c(=O)n(CCCC(=O)[O-])ccc32)c1-c1ccc(Cl)cc1 ZINC000040397835 556640100 /nfs/dbraw/zinc/64/01/00/556640100.db2.gz HBZBINFZEHQMKB-UHFFFAOYSA-N -1 0 426.860 3.376 40 0 IGABRM CC(C)(C)C(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C(C)(C)C)C4)[n-]n3c(=O)c2C1 ZINC000019081511 556696153 /nfs/dbraw/zinc/69/61/53/556696153.db2.gz QXIOBFYXJQTBSI-HNNXBMFYSA-N -1 0 441.576 3.118 40 0 IGABRM CC(C)NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2n[nH]c(=O)[n-]2)C1 ZINC000019448833 556758510 /nfs/dbraw/zinc/75/85/10/556758510.db2.gz KSWJHAHWJCVYKI-VWLOTQADSA-N -1 0 447.539 3.167 40 0 IGABRM O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1NC(=O)C[C@@H]1Oc2ccccc2NC1=O ZINC000408971943 556903005 /nfs/dbraw/zinc/90/30/05/556903005.db2.gz MMUXTEHSXRVTFG-FQEVSTJZSA-N -1 0 437.427 3.171 40 0 IGABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)cc2)n1 ZINC000019933492 556949993 /nfs/dbraw/zinc/94/99/93/556949993.db2.gz AYMPMJMKTULTDE-CQSZACIVSA-N -1 0 430.461 3.131 40 0 IGABRM Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)[O-])C3=O)cc2)cc1 ZINC000409134873 556968926 /nfs/dbraw/zinc/96/89/26/556968926.db2.gz PXZLIHYXOIGGMG-LICLKQGHSA-N -1 0 426.450 3.133 40 0 IGABRM COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c([O-])c(Cl)c2)C1=O ZINC000409246821 557028216 /nfs/dbraw/zinc/02/82/16/557028216.db2.gz DWPYRXGQLGWZSJ-RIYZIHGNSA-N -1 0 436.251 3.239 40 0 IGABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 ZINC000409250681 557030902 /nfs/dbraw/zinc/03/09/02/557030902.db2.gz RQKJMIBTIORDHI-CXUHLZMHSA-N -1 0 446.868 3.478 40 0 IGABRM Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)[O-])cc3)C2=O)c1C ZINC000409357779 557084793 /nfs/dbraw/zinc/08/47/93/557084793.db2.gz KEXXBOGPPDCGHL-VCHYOVAHSA-N -1 0 440.477 3.442 40 0 IGABRM COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(CC(=O)[O-])cc3)o2)cc1OC ZINC000020760014 557126281 /nfs/dbraw/zinc/12/62/81/557126281.db2.gz QLVGHMIAADTNOZ-UHFFFAOYSA-N -1 0 443.481 3.036 40 0 IGABRM Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])cc2)cc1 ZINC000006156124 557126478 /nfs/dbraw/zinc/12/64/78/557126478.db2.gz ZKCWDXWYHUSYGY-QBTDHISASA-N -1 0 426.494 3.257 40 0 IGABRM Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)[O-])c3)C2=O)c1 ZINC000003659233 557138331 /nfs/dbraw/zinc/13/83/31/557138331.db2.gz SYDQBKIFKQMYIG-MOSHPQCFSA-N -1 0 444.447 3.015 40 0 IGABRM COC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccccc2)c1 ZINC000024258184 557142068 /nfs/dbraw/zinc/14/20/68/557142068.db2.gz QUGGJVHJVNEISV-UHFFFAOYSA-N -1 0 438.505 3.247 40 0 IGABRM COc1ccc(CCNc2ccc(S(=O)(=O)NC(C)(C)C)cc2C(=O)[O-])cc1OC ZINC000217565463 557171474 /nfs/dbraw/zinc/17/14/74/557171474.db2.gz PGKANHSPQIIABT-UHFFFAOYSA-N -1 0 436.530 3.133 40 0 IGABRM CCCC(=O)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCCC5)C4)[n-]n3c(=O)c2C1 ZINC000100234495 557253233 /nfs/dbraw/zinc/25/32/33/557253233.db2.gz JUBBTXKEBDRRIO-KRWDZBQOSA-N -1 0 439.560 3.016 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@H]4CCCCN4Cc4cccc(F)c4F)[n-]n3c(=O)c2C1 ZINC000100243026 557255009 /nfs/dbraw/zinc/25/50/09/557255009.db2.gz GYXKNLYBRNBCCJ-HXUWFJFHSA-N -1 0 441.482 3.345 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@H]4CCCCN4Cc4ccc(F)c(F)c4)[n-]n3c(=O)c2C1 ZINC000100243014 557255038 /nfs/dbraw/zinc/25/50/38/557255038.db2.gz MNHRZXFASMCPCY-OAQYLSRUSA-N -1 0 441.482 3.345 40 0 IGABRM COc1cccc(CC(=O)N[C@H](c2cc(=O)n3[n-]c(C4CCOCC4)cc3n2)C(C)C)c1 ZINC000100730009 557272231 /nfs/dbraw/zinc/27/22/31/557272231.db2.gz YLZBKXPBYQZPJL-DEOSSOPVSA-N -1 0 438.528 3.394 40 0 IGABRM Cc1ccc(NC(=O)CSc2nc3[nH]c(=O)cc([O-])c3s2)c(Br)c1 ZINC000013568702 557347444 /nfs/dbraw/zinc/34/74/44/557347444.db2.gz SZSVZGARSPEFGE-UHFFFAOYSA-N -1 0 426.317 3.492 40 0 IGABRM Cc1ccc(OC[C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000222809528 557389252 /nfs/dbraw/zinc/38/92/52/557389252.db2.gz RVUHTCIUXLEBMC-HNNXBMFYSA-N -1 0 446.554 3.153 40 0 IGABRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(S(=O)(=O)N(C)C)ccc1C ZINC000223005549 557414487 /nfs/dbraw/zinc/41/44/87/557414487.db2.gz FTMQVNRHNKOLHD-UHFFFAOYSA-N -1 0 432.951 3.098 40 0 IGABRM CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1 ZINC000223031736 557418521 /nfs/dbraw/zinc/41/85/21/557418521.db2.gz HPGQVZUNSFMDDD-UHFFFAOYSA-N -1 0 440.547 3.280 40 0 IGABRM Cc1ccccc1OC[C@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000224351071 557596543 /nfs/dbraw/zinc/59/65/43/557596543.db2.gz NFXFYKWYIABFON-HNNXBMFYSA-N -1 0 446.554 3.153 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@@H](C)COc3ccccc3C)s2)c1 ZINC000224374703 557599101 /nfs/dbraw/zinc/59/91/01/557599101.db2.gz LTBUDJWNUWEBRT-HNNXBMFYSA-N -1 0 446.554 3.153 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(C)ccc2OC)cc1Br ZINC000224881717 557661950 /nfs/dbraw/zinc/66/19/50/557661950.db2.gz XLNCVIFWRIMTMZ-UHFFFAOYSA-N -1 0 444.303 3.055 40 0 IGABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000225289974 557709509 /nfs/dbraw/zinc/70/95/09/557709509.db2.gz RGQSVTMBSPZYHJ-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccc(Br)cc2)s1)c1ccccc1 ZINC000225480351 557727938 /nfs/dbraw/zinc/72/79/38/557727938.db2.gz QWWMKPOWVCNNDN-UHFFFAOYSA-N -1 0 439.316 3.354 40 0 IGABRM CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CC ZINC000225690260 557764218 /nfs/dbraw/zinc/76/42/18/557764218.db2.gz SUPFMYNPQUHURV-ZDUSSCGKSA-N -1 0 433.555 3.412 40 0 IGABRM CCn1c2ccc(S(=O)(=O)[N-]c3nnc(SCC(C)C)s3)cc2sc1=O ZINC000225700562 557766477 /nfs/dbraw/zinc/76/64/77/557766477.db2.gz HPMSYPQNNDTHLZ-UHFFFAOYSA-N -1 0 430.602 3.483 40 0 IGABRM Cc1nc(N(C)CCc2ccccc2)ncc1C(=O)[N-]S(=O)(=O)c1ccccc1Cl ZINC000257225228 568676757 /nfs/dbraw/zinc/67/67/57/568676757.db2.gz FFJMOZAUAKRHBK-UHFFFAOYSA-N -1 0 444.944 3.236 40 0 IGABRM Cc1nc(N2CCc3ccccc3C2)ncc1C(=O)[N-]S(=O)(=O)c1ccccc1Cl ZINC000257276879 568700919 /nfs/dbraw/zinc/70/09/19/568700919.db2.gz NVNDTSXXESUXLH-UHFFFAOYSA-N -1 0 442.928 3.120 40 0 IGABRM CCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261366399 568733823 /nfs/dbraw/zinc/73/38/23/568733823.db2.gz ZLORFVCBCRUXBP-HXUWFJFHSA-O -1 0 439.517 3.465 40 0 IGABRM COc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)c1 ZINC000328995979 568808858 /nfs/dbraw/zinc/80/88/58/568808858.db2.gz JJPCISRSTFFGOQ-UHFFFAOYSA-N -1 0 448.401 3.003 40 0 IGABRM O=C([O-])CNc1nc(Nc2cc(F)ccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329049046 568810382 /nfs/dbraw/zinc/81/03/82/568810382.db2.gz UMSGCTYOEJATIS-UHFFFAOYSA-N -1 0 440.328 3.404 40 0 IGABRM O=C([O-])[C@@H]1[C@@H](C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)[C@H]2CC[C@@H]1O2 ZINC000017098013 569174055 /nfs/dbraw/zinc/17/40/55/569174055.db2.gz BWYKSWIFOBPEPC-BODMPHMZSA-N -1 0 432.542 3.070 40 0 IGABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1 ZINC000028206628 569242620 /nfs/dbraw/zinc/24/26/20/569242620.db2.gz UMRJUOGMQZSAFZ-UHFFFAOYSA-N -1 0 436.489 3.477 40 0 IGABRM Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000033705383 569245993 /nfs/dbraw/zinc/24/59/93/569245993.db2.gz KYGRSINTWLUNSK-UHFFFAOYSA-N -1 0 429.523 3.487 40 0 IGABRM COc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccccc3C(=O)[O-])[C@@H]2C1=O ZINC000009500162 569296966 /nfs/dbraw/zinc/29/69/66/569296966.db2.gz PFENJNKAHWXPSP-BDTNDASRSA-N -1 0 444.443 3.445 40 0 IGABRM CCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261362503 569315618 /nfs/dbraw/zinc/31/56/18/569315618.db2.gz DMXKEPRTPXFOFT-IBGZPJMESA-O -1 0 425.490 3.075 40 0 IGABRM O=C([O-])[C@@]1(CO)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218241242 569456825 /nfs/dbraw/zinc/45/68/25/569456825.db2.gz KSZPKOFGBOREMJ-VYDXJSESSA-N -1 0 445.718 3.106 40 0 IGABRM C[C@@H](CCOC(=O)CCC(=O)[O-])CC[C@]1(C)[C@H]2C[C@H](O)[C@H](O)[C@@](C)(O)[C@]2(C)CC[C@@H]1C ZINC000077257687 291360104 /nfs/dbraw/zinc/36/01/04/291360104.db2.gz DQOOFQPFNNGTHL-CRYPEFHLSA-N -1 0 442.593 3.136 40 0 biogenic,in-vitro IGABRM Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)COCC(=O)[O-])C1 ZINC000008624109 291360575 /nfs/dbraw/zinc/36/05/75/291360575.db2.gz KUEGMVLQOPRURO-IEBWSBKVSA-N -1 0 425.529 3.416 40 0 biogenic,in-vitro IGABRM O=C([O-])[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(I)cc1 ZINC000001582395 555704270 /nfs/dbraw/zinc/70/42/70/555704270.db2.gz BLXXGFNMRNZIDG-AWEZNQCLSA-N -1 0 429.641 3.370 40 0 IGABRM O=C(Nc1ccc(Br)cc1)c1cnc([N-]S(=O)(=O)c2ccccc2)nc1 ZINC000408535488 555764056 /nfs/dbraw/zinc/76/40/56/555764056.db2.gz ZGJNNXIQNXJOJR-UHFFFAOYSA-N -1 0 433.287 3.292 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O ZINC000408591187 555951185 /nfs/dbraw/zinc/95/11/85/555951185.db2.gz IXAWWVYMSXEAOL-OVCLIPMQSA-N -1 0 449.232 3.145 40 0 IGABRM Cc1cccc(COc2ccc(/C=C3/NC(=O)N(CC(=O)[O-])C3=O)cc2Br)c1 ZINC000408595479 555961681 /nfs/dbraw/zinc/96/16/81/555961681.db2.gz XCHACJUFBJYCPU-CXUHLZMHSA-N -1 0 445.269 3.314 40 0 IGABRM O=C([O-])CNc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2ccc(F)cc2)n1 ZINC000016429344 556607228 /nfs/dbraw/zinc/60/72/28/556607228.db2.gz PLUSPEFJMOHROW-UHFFFAOYSA-N -1 0 425.811 3.075 40 0 IGABRM CC(C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CCCC1)CC3 ZINC000019085637 556699397 /nfs/dbraw/zinc/69/93/97/556699397.db2.gz HWSWYGBNZHDYFM-FQEVSTJZSA-N -1 0 439.560 3.219 40 0 IGABRM Cc1ccc(CN(Cc2ncc(C(=O)[O-])c(Nc3ccccc3)n2)S(C)(=O)=O)cc1 ZINC000049469727 556705762 /nfs/dbraw/zinc/70/57/62/556705762.db2.gz AXLVYFYUIWZELM-UHFFFAOYSA-N -1 0 426.498 3.189 40 0 IGABRM COc1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000001314441 556752548 /nfs/dbraw/zinc/75/25/48/556752548.db2.gz IANOFGIXLFMBEJ-VBQJREDUSA-N -1 0 446.472 3.034 40 0 IGABRM COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4C(=O)[O-])[C@@H]3C2=O)cc1 ZINC000101193606 556758781 /nfs/dbraw/zinc/75/87/81/556758781.db2.gz IJYVDSXEAORJEH-FKBYEOEOSA-N -1 0 444.443 3.445 40 0 IGABRM Cc1cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)[O-])cc3)CC2)ccc1Cl ZINC000001345789 556779449 /nfs/dbraw/zinc/77/94/49/556779449.db2.gz MVVDCUXYWFCJMN-UHFFFAOYSA-N -1 0 436.917 3.386 40 0 IGABRM O=C([O-])[C@H](c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc21)[NH+]1CCCCC1 ZINC000036352694 556902421 /nfs/dbraw/zinc/90/24/21/556902421.db2.gz GEFJTHNVEMKIAF-GUXCAODWSA-N -1 0 425.485 3.385 40 0 IGABRM CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000409089044 556951122 /nfs/dbraw/zinc/95/11/22/556951122.db2.gz MRLAHNMESZBDFT-AWNIVKPZSA-N -1 0 430.276 3.367 40 0 IGABRM CS(=O)(=O)[N-]c1ccccc1C(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccncc1 ZINC000072390614 556961146 /nfs/dbraw/zinc/96/11/46/556961146.db2.gz QEMFCIFLVBIJES-IBGZPJMESA-N -1 0 425.514 3.211 40 0 IGABRM CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])c(O)c2)cc1Br ZINC000020152976 556992655 /nfs/dbraw/zinc/99/26/55/556992655.db2.gz BOYIMVANFZNPLM-UHFFFAOYSA-N -1 0 439.287 3.378 40 0 IGABRM CCCN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(I)c2)C1=O ZINC000409242874 557032874 /nfs/dbraw/zinc/03/28/74/557032874.db2.gz PKSOGJYRUKPBKF-KPKJPENVSA-N -1 0 447.250 3.201 40 0 IGABRM O=C(OC1=C([O-])N(c2ccc(F)cc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409306164 557058660 /nfs/dbraw/zinc/05/86/60/557058660.db2.gz OLJMORHAIRUQJF-PMACEKPBSA-N -1 0 433.391 3.150 40 0 IGABRM Cc1cccc(N2C(=O)[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])c1 ZINC000409307461 557059214 /nfs/dbraw/zinc/05/92/14/557059214.db2.gz UYYZNPCRGPYQMB-NHCUHLMSSA-N -1 0 429.428 3.319 40 0 IGABRM CC(=O)c1ccc(N2C(=O)C[C@H](c3c(C)[n-]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1 ZINC000101983979 557128048 /nfs/dbraw/zinc/12/80/48/557128048.db2.gz LYFZIHFPOQOWBW-MRXNPFEDSA-N -1 0 429.436 3.012 40 0 IGABRM COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)ccc1O ZINC000102723314 557131322 /nfs/dbraw/zinc/13/13/22/557131322.db2.gz ZLIJLRZZUHFMRB-XPWALMASSA-N -1 0 446.459 3.461 40 0 IGABRM CC[C@H](C)NS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)[O-])c1 ZINC000217560422 557171327 /nfs/dbraw/zinc/17/13/27/557171327.db2.gz FUIREJZXCOSASO-AWEZNQCLSA-N -1 0 436.530 3.133 40 0 IGABRM CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000011614589 557230390 /nfs/dbraw/zinc/23/03/90/557230390.db2.gz VGDWHUJBLWFUFO-HDMKZQKVSA-N -1 0 444.431 3.259 40 0 IGABRM CCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCCCC5)C4)[n-]n3c(=O)c2C1 ZINC000100234560 557253141 /nfs/dbraw/zinc/25/31/41/557253141.db2.gz HFDUZHPXDNXGRI-QGZVFWFLSA-N -1 0 439.560 3.016 40 0 IGABRM C[C@@H](Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101247536 557298245 /nfs/dbraw/zinc/29/82/45/557298245.db2.gz KHZBGCXATFJJRM-OAGGEKHMSA-N -1 0 427.497 3.446 40 0 IGABRM COC(=O)c1cc([N-]S(=O)(=O)c2cc(Cl)ccc2SC)cc(C(=O)OC)c1 ZINC000223440141 557472317 /nfs/dbraw/zinc/47/23/17/557472317.db2.gz IRILUKSTLBOKGJ-UHFFFAOYSA-N -1 0 429.903 3.436 40 0 IGABRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)COc1ccccc1C ZINC000017095544 557486328 /nfs/dbraw/zinc/48/63/28/557486328.db2.gz KNUDATSSWVHVJS-UHFFFAOYSA-N -1 0 427.555 3.211 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCCC2)cc1NC(C)=O ZINC000223788119 557513380 /nfs/dbraw/zinc/51/33/80/557513380.db2.gz UYNFMFVJMLZTCV-UHFFFAOYSA-N -1 0 445.541 3.471 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]Cc3ccc(OC(C)C)cc3)s2)cc1 ZINC000223867028 557522576 /nfs/dbraw/zinc/52/25/76/557522576.db2.gz IKAITWGLEGRDEC-UHFFFAOYSA-N -1 0 446.554 3.365 40 0 IGABRM Cc1ccc(CSCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000224011014 557544065 /nfs/dbraw/zinc/54/40/65/557544065.db2.gz XXMQATLSHHJHEF-UHFFFAOYSA-N -1 0 448.595 3.311 40 0 IGABRM COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(Br)cc2)cc1Cl ZINC000224733001 557645363 /nfs/dbraw/zinc/64/53/63/557645363.db2.gz YZHWFRVVEKJTJH-UHFFFAOYSA-N -1 0 434.695 3.391 40 0 IGABRM O=C(NC(=S)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(F)cc1 ZINC000003094463 562932429 /nfs/dbraw/zinc/93/24/29/562932429.db2.gz ZEAFGAQSNUWDLU-UHFFFAOYSA-N -1 0 436.515 3.210 40 0 IGABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3ccncn3)C[C@H]21 ZINC000257234900 568681322 /nfs/dbraw/zinc/68/13/22/568681322.db2.gz GVNUFDJNSZOQCJ-WEKBHZFBSA-N -1 0 437.496 3.245 40 0 IGABRM COc1ccc(C2(C(=O)N3CCCC[C@H]3c3n[nH]cc3S(C)(=O)=O)CCCC2)cc1 ZINC000257263802 568694994 /nfs/dbraw/zinc/69/49/94/568694994.db2.gz LRNCJFTZNQDNJN-SFHVURJKSA-N -1 0 431.558 3.387 40 0 IGABRM COC[C@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218219990 568740622 /nfs/dbraw/zinc/74/06/22/568740622.db2.gz QUEDWNFLCHOOHT-BQFCYCMXSA-N -1 0 425.300 3.106 40 0 IGABRM O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000011859168 569302961 /nfs/dbraw/zinc/30/29/61/569302961.db2.gz PNXMQEFBAFLEDF-DVOMOZLQSA-N -1 0 433.308 3.204 40 0 IGABRM COC[C@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000242614839 569462069 /nfs/dbraw/zinc/46/20/69/569462069.db2.gz PJMDWCXVTCHQIS-SCTDSRPQSA-N -1 0 439.327 3.415 40 0 IGABRM CC1=C[C@@H](CNC(=O)COCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1nc2cc(F)ccc2[nH]1 ZINC000072320927 291354680 /nfs/dbraw/zinc/35/46/80/291354680.db2.gz DTKJIHWDCCORMF-BQFCYCMXSA-N -1 0 431.508 3.317 40 0 biogenic,in-vitro IGABRM O=c1cc([O-])n(C2CCCCC2)c(=O)n1-c1ccccc1S(=O)(=O)Oc1ccccc1 ZINC000001578354 132245924 /nfs/dbraw/zinc/24/59/24/132245924.db2.gz BEFDXEZAPJMFBK-UHFFFAOYSA-N -1 0 442.493 3.472 40 0 IGABRM COCCOC(=O)c1sc([N-]c2ncc(C(=O)Nc3ccccc3)c(C)n2)nc1C ZINC000021005943 523971089 /nfs/dbraw/zinc/97/10/89/523971089.db2.gz SXPBYWFVBJVOMJ-UHFFFAOYSA-N -1 0 427.486 3.349 40 0 IGABRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1cccs1 ZINC000016430533 526347937 /nfs/dbraw/zinc/34/79/37/526347937.db2.gz FLJBFIRUUAHLKS-UHFFFAOYSA-N -1 0 432.264 3.178 40 0 IGABRM CC[C@H](C)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000009169032 535857419 /nfs/dbraw/zinc/85/74/19/535857419.db2.gz VUXYGWVIHPLBTM-FZDIXFNVSA-N -1 0 446.548 3.469 40 0 IGABRM COc1cc([C@H]2[C@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)ccc1OC(C)C ZINC000001589638 555704885 /nfs/dbraw/zinc/70/48/85/555704885.db2.gz BHFCGKVIJBLYJA-RTWAWAEBSA-N -1 0 429.469 3.495 40 0 IGABRM O=C([O-])[C@@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1 ZINC000001631027 555707013 /nfs/dbraw/zinc/70/70/13/555707013.db2.gz XLTMIUNSGWQXCB-SFTDATJTSA-N -1 0 448.427 3.379 40 0 IGABRM Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000032116369 556532104 /nfs/dbraw/zinc/53/21/04/556532104.db2.gz OXLRXBDZTZNDME-MOSHPQCFSA-N -1 0 444.447 3.015 40 0 IGABRM O=C([O-])COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O ZINC000409154901 556979421 /nfs/dbraw/zinc/97/94/21/556979421.db2.gz HSZCHWJRYHBBMU-CXUHLZMHSA-N -1 0 446.868 3.478 40 0 IGABRM Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000020110431 556985008 /nfs/dbraw/zinc/98/50/08/556985008.db2.gz SZMCDSYCSSCUEG-INIZCTEOSA-N -1 0 426.498 3.300 40 0 IGABRM Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCC(=O)[O-])C2=O)cc1 ZINC000409242942 557032890 /nfs/dbraw/zinc/03/28/90/557032890.db2.gz PVVJXGREQVKQCM-CXUHLZMHSA-N -1 0 445.269 3.314 40 0 IGABRM Cc1ccccc1N1C(=O)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-] ZINC000409280711 557046410 /nfs/dbraw/zinc/04/64/10/557046410.db2.gz BYOUOUGMRLCDDW-NHCUHLMSSA-N -1 0 429.428 3.319 40 0 IGABRM Cc1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])c1 ZINC000409307463 557059102 /nfs/dbraw/zinc/05/91/02/557059102.db2.gz UYYZNPCRGPYQMB-SFTDATJTSA-N -1 0 429.428 3.319 40 0 IGABRM COC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)/C=C(\C)C(=O)[O-])cc2)cc1 ZINC000211511222 557120357 /nfs/dbraw/zinc/12/03/57/557120357.db2.gz QZVFAMLSGMWNCW-ACCUITESSA-N -1 0 428.466 3.173 40 0 IGABRM CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769411 557139973 /nfs/dbraw/zinc/13/99/73/557139973.db2.gz HAJBYVOIZBOIHX-IEBWSBKVSA-N -1 0 425.872 3.254 40 0 IGABRM CC(C)(C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(Cc1cccnc1)CC3 ZINC000100233789 557250986 /nfs/dbraw/zinc/25/09/86/557250986.db2.gz UAGBCIDCXDWQQL-NRFANRHFSA-N -1 0 448.571 3.488 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2cccnc2)s1)c1ccc(Cl)cc1Cl ZINC000222732655 557380906 /nfs/dbraw/zinc/38/09/06/557380906.db2.gz ZCDYJSGXZVZGIB-UHFFFAOYSA-N -1 0 430.298 3.293 40 0 IGABRM COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc2c(cc1OC)CCCC2 ZINC000223334015 557460020 /nfs/dbraw/zinc/46/00/20/557460020.db2.gz RCBCTDHJCUTUPL-UHFFFAOYSA-N -1 0 432.542 3.141 40 0 IGABRM CCc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)ccc1OC ZINC000223686676 557502343 /nfs/dbraw/zinc/50/23/43/557502343.db2.gz CGSCBSZCLVYAAI-UHFFFAOYSA-N -1 0 425.510 3.383 40 0 IGABRM Cc1ccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 ZINC000223707679 557504598 /nfs/dbraw/zinc/50/45/98/557504598.db2.gz GEVSAIHBMSSZBA-UHFFFAOYSA-N -1 0 430.555 3.318 40 0 IGABRM COC(=O)c1c2c(sc1[N-]S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1)CCCC2 ZINC000223868439 557523054 /nfs/dbraw/zinc/52/30/54/557523054.db2.gz WLMHRUINWKQFNQ-UHFFFAOYSA-N -1 0 438.527 3.181 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCc3ccc(Cl)cc3)s2)c1 ZINC000225097087 557687512 /nfs/dbraw/zinc/68/75/12/557687512.db2.gz IUHPZKAQESQAFD-UHFFFAOYSA-N -1 0 436.946 3.273 40 0 IGABRM CN([C@@H](Cc1ccc(Br)cc1)C(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1 ZINC000225159473 557693822 /nfs/dbraw/zinc/69/38/22/557693822.db2.gz LMRVVHHZNUCXLU-HNNXBMFYSA-N -1 0 432.723 3.419 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCSc2ccccc2)s1 ZINC000225585281 557747491 /nfs/dbraw/zinc/74/74/91/557747491.db2.gz UWBUHJMCKDURQG-UHFFFAOYSA-N -1 0 434.568 3.169 40 0 IGABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 ZINC000225768240 557774916 /nfs/dbraw/zinc/77/49/16/557774916.db2.gz QUFHQSMIKAABJB-HJSHSUPBSA-N -1 0 426.494 3.221 40 0 IGABRM Cc1nc([N-]S(C)(=O)=O)sc1C(=O)N1c2ccc(Br)cc2C[C@H]1C ZINC000225875860 557787993 /nfs/dbraw/zinc/78/79/93/557787993.db2.gz IIACJMXSFOXWDW-MRVPVSSYSA-N -1 0 430.349 3.177 40 0 IGABRM CSCC[C@H](NC(=O)COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1C)C(=O)[O-] ZINC000256028175 568663071 /nfs/dbraw/zinc/66/30/71/568663071.db2.gz XQPQJWBLLKZZRZ-ICSRJNTNSA-N -1 0 443.521 3.151 40 0 IGABRM CCc1cc2c(cc1O[C@@H](C)C(=O)NCCC(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256028093 568663216 /nfs/dbraw/zinc/66/32/16/568663216.db2.gz STEQSQCHMVRRCS-LBPRGKRZSA-N -1 0 430.482 3.146 40 0 IGABRM CCc1cc2c(cc1OCC(=O)N[C@H](C(=O)[O-])C(C)C)occ(-c1nc(C)cs1)c2=O ZINC000256028224 568663371 /nfs/dbraw/zinc/66/33/71/568663371.db2.gz ZDANSFSJRUEFAM-IBGZPJMESA-N -1 0 444.509 3.392 40 0 IGABRM COc1ccccc1CN(CC(=O)[O-])C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 ZINC000257224205 568675995 /nfs/dbraw/zinc/67/59/95/568675995.db2.gz FASWZCQTPZUVRQ-CZAAIQMYSA-N -1 0 444.503 3.279 40 0 IGABRM CCN(Cc1ccncc1)C(=O)c1c(O)ccc2c1O[C@@H]1C[C@H]3C[C@H](C3(C)C)[C@]1(O)[C@H]2O ZINC000257249841 568688482 /nfs/dbraw/zinc/68/84/82/568688482.db2.gz JJZBXMAJUMZOJB-UQJUYAFZSA-N -1 0 438.524 3.041 40 0 IGABRM CCC(=O)N1CCC[C@@H]1c1cc2nc(C)c(CCC(=O)N3CCCC[C@H]3C)c(=O)n2[n-]1 ZINC000257274654 568699632 /nfs/dbraw/zinc/69/96/32/568699632.db2.gz NLZDETVREGCEML-DNVCBOLYSA-N -1 0 427.549 3.150 40 0 IGABRM COc1ccc(CCNC(=O)c2cncc([N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000009519338 568883321 /nfs/dbraw/zinc/88/33/21/568883321.db2.gz SPIKHPQPUHAZEE-UHFFFAOYSA-N -1 0 425.510 3.172 40 0 IGABRM COc1cc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000210610194 569255844 /nfs/dbraw/zinc/25/58/44/569255844.db2.gz DXIPUKSJLYLCOW-VCHYOVAHSA-N -1 0 427.434 3.078 40 0 IGABRM O=C([O-])[C@@]1(CO)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218241382 569456837 /nfs/dbraw/zinc/45/68/37/569456837.db2.gz KSZPKOFGBOREMJ-ZOBUZTSGSA-N -1 0 445.718 3.106 40 0 IGABRM O=C([O-])CSCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(-c3ccc4ccccc4c3)ccc12 ZINC000004237095 291363049 /nfs/dbraw/zinc/36/30/49/291363049.db2.gz KXJSDPOQEJKLAC-OXJNMPFZSA-N -1 0 448.544 3.432 40 0 biogenic,in-vitro IGABRM COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000021117053 525113698 /nfs/dbraw/zinc/11/36/98/525113698.db2.gz UQCVCDKRCWPACC-CQSZACIVSA-N -1 0 444.538 3.405 40 0 IGABRM O=C([O-])c1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1 ZINC000035424583 526364310 /nfs/dbraw/zinc/36/43/10/526364310.db2.gz FTWZGBSQBVVQDX-IBGZPJMESA-N -1 0 435.484 3.004 40 0 biogenic,in-vitro IGABRM CCOc1ccc(NC(=O)C(=O)Nn2c(CCC(=O)[O-])ccc2-c2cccs2)cc1 ZINC000408561945 555904783 /nfs/dbraw/zinc/90/47/83/555904783.db2.gz LXBKJQAYWYZUCW-UHFFFAOYSA-N -1 0 427.482 3.341 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O ZINC000408590739 555951494 /nfs/dbraw/zinc/95/14/94/555951494.db2.gz HRRDSRIATZCADD-OVCLIPMQSA-N -1 0 449.232 3.145 40 0 IGABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1 ZINC000009235778 556263521 /nfs/dbraw/zinc/26/35/21/556263521.db2.gz VMUOZEPCJJPKNE-FRKPEAEDSA-N -1 0 448.403 3.103 40 0 IGABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1 ZINC000014224249 556393843 /nfs/dbraw/zinc/39/38/43/556393843.db2.gz KRWDVHGKUUQEFK-UHFFFAOYSA-N -1 0 432.523 3.438 40 0 IGABRM COc1ccc(CNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)cc1OC ZINC000038752715 556616185 /nfs/dbraw/zinc/61/61/85/556616185.db2.gz PPEZXQJHUZCRTE-UHFFFAOYSA-N -1 0 426.494 3.435 40 0 IGABRM CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000038753712 556616744 /nfs/dbraw/zinc/61/67/44/556616744.db2.gz ZARCBWZUFLWACN-GOSISDBHSA-N -1 0 426.498 3.382 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)CCC4CCCC4)[n-]n3c(=O)c2C1 ZINC000019017929 556692767 /nfs/dbraw/zinc/69/27/67/556692767.db2.gz SOSFJEKXGFPJCU-OAQYLSRUSA-N -1 0 439.560 3.364 40 0 IGABRM COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc(Cl)c1OCC(=O)[O-] ZINC000409047841 556931548 /nfs/dbraw/zinc/93/15/48/556931548.db2.gz NKBZCSGYPZCYOS-DHDCSXOGSA-N -1 0 432.885 3.416 40 0 IGABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C)cc2)n1 ZINC000020034965 556969672 /nfs/dbraw/zinc/96/96/72/556969672.db2.gz HGPJZMWWQBJYMQ-MRXNPFEDSA-N -1 0 426.498 3.300 40 0 IGABRM COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000020106631 556982960 /nfs/dbraw/zinc/98/29/60/556982960.db2.gz OKFOVMSMDBMRPU-OAHLLOKOSA-N -1 0 427.482 3.297 40 0 IGABRM Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000020110430 556985018 /nfs/dbraw/zinc/98/50/18/556985018.db2.gz SZMCDSYCSSCUEG-MRXNPFEDSA-N -1 0 426.498 3.300 40 0 IGABRM O=C([O-])COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br ZINC000409221863 557017063 /nfs/dbraw/zinc/01/70/63/557017063.db2.gz VLDIMGLJRCUWRS-OQLLNIDSSA-N -1 0 431.242 3.005 40 0 IGABRM COc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])cc1 ZINC000409275401 557043799 /nfs/dbraw/zinc/04/37/99/557043799.db2.gz JEEKYQMYRVSOQI-SFTDATJTSA-N -1 0 445.427 3.020 40 0 IGABRM Cc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])cc1 ZINC000409279358 557045954 /nfs/dbraw/zinc/04/59/54/557045954.db2.gz HJNLKDXAQQTPLA-SFTDATJTSA-N -1 0 429.428 3.319 40 0 IGABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2Cl)c1 ZINC000409411084 557104195 /nfs/dbraw/zinc/10/41/95/557104195.db2.gz UEYNVGFBJXEDCC-UHFFFAOYSA-N -1 0 449.960 3.095 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccccc2)cc1OC ZINC000021363419 557139231 /nfs/dbraw/zinc/13/92/31/557139231.db2.gz ZMIYYALJYXFCPK-UHFFFAOYSA-N -1 0 440.521 3.477 40 0 IGABRM O=C([O-])c1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(F)cc4)no3)CC2)cc1 ZINC000006173259 557147353 /nfs/dbraw/zinc/14/73/53/557147353.db2.gz GHOFSKFEQBQPNH-UHFFFAOYSA-N -1 0 431.445 3.142 40 0 IGABRM CC[C@H](C)Nc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)[O-] ZINC000217622129 557172543 /nfs/dbraw/zinc/17/25/43/557172543.db2.gz WJMAEHDVWRFOPX-AWEZNQCLSA-N -1 0 436.530 3.133 40 0 IGABRM COc1ccc(CCNS(=O)(=O)c2ccc(NC(C)(C)C)c(C(=O)[O-])c2)cc1OC ZINC000217622263 557172572 /nfs/dbraw/zinc/17/25/72/557172572.db2.gz RBJMHQGYXZRFFC-UHFFFAOYSA-N -1 0 436.530 3.133 40 0 IGABRM CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000409020637 557281452 /nfs/dbraw/zinc/28/14/52/557281452.db2.gz RJZPDJHSMYEPPX-OPYOOOJUSA-N -1 0 448.280 3.445 40 0 IGABRM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c(OC)cc1Cl ZINC000222982015 557411070 /nfs/dbraw/zinc/41/10/70/557411070.db2.gz UEJXWLGHSRLDDK-UHFFFAOYSA-N -1 0 436.917 3.457 40 0 IGABRM CCCOc1ccccc1CCC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000222993176 557413376 /nfs/dbraw/zinc/41/33/76/557413376.db2.gz BRUSLVGAJJJZRH-UHFFFAOYSA-N -1 0 440.591 3.223 40 0 IGABRM Cc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)[O-])c1 ZINC000016349079 557472494 /nfs/dbraw/zinc/47/24/94/557472494.db2.gz DZXJWTWLFREPCH-UHFFFAOYSA-N -1 0 440.262 3.425 40 0 IGABRM CC(=O)O[C@@H]1CC[C@@]2(COS(=O)(=O)[O-])C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118925309 557494655 /nfs/dbraw/zinc/49/46/55/557494655.db2.gz ZEQNQHAATGHLFA-MIBLLKTRSA-N -1 0 426.531 3.250 40 0 IGABRM COc1ccc(C(=O)OC(C)C)cc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000223789294 557513692 /nfs/dbraw/zinc/51/36/92/557513692.db2.gz ZSZQNAPNGFRGFA-UHFFFAOYSA-N -1 0 432.498 3.188 40 0 IGABRM CCOC(=O)N(c1ccccc1C(=O)[O-])S(=O)(=O)c1ccc(Br)cc1 ZINC000223812773 557516565 /nfs/dbraw/zinc/51/65/65/557516565.db2.gz SMTBIARGSYQNBJ-UHFFFAOYSA-N -1 0 428.260 3.499 40 0 IGABRM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCCCCC3)ccc21 ZINC000223845519 557520090 /nfs/dbraw/zinc/52/00/90/557520090.db2.gz REHNTDLAVFRFTD-UHFFFAOYSA-N -1 0 441.553 3.413 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2nnc(SC)s2)cc1C(=O)N1CCCCCC1 ZINC000224506891 557614309 /nfs/dbraw/zinc/61/43/09/557614309.db2.gz UFQSKFREVBRCOW-UHFFFAOYSA-N -1 0 442.588 3.086 40 0 IGABRM CCOc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)cc2F)cc1 ZINC000224602650 557629973 /nfs/dbraw/zinc/62/99/73/557629973.db2.gz NDJQZMNBCNHFEN-UHFFFAOYSA-N -1 0 432.267 3.267 40 0 IGABRM CCOC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1C ZINC000224672806 557639306 /nfs/dbraw/zinc/63/93/06/557639306.db2.gz TWTFGYAMLNLXML-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000224823878 557655605 /nfs/dbraw/zinc/65/56/05/557655605.db2.gz GUNKRBXKLIWDOO-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc(C)c2C)cc1Br ZINC000224880132 557661832 /nfs/dbraw/zinc/66/18/32/557661832.db2.gz DEZGBCWJANAMIP-UHFFFAOYSA-N -1 0 428.304 3.354 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCc2ccc(F)cc2)s1)c1ccc(Cl)cc1 ZINC000225128785 557690567 /nfs/dbraw/zinc/69/05/67/557690567.db2.gz CZJPANFMBZRYPH-UHFFFAOYSA-N -1 0 440.909 3.104 40 0 IGABRM Cc1cccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000225241125 557703938 /nfs/dbraw/zinc/70/39/38/557703938.db2.gz OOGQTGVLEYNVDW-UHFFFAOYSA-N -1 0 430.555 3.318 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCCc2ccccc2Cl)s1)c1ccccc1 ZINC000225278674 557708225 /nfs/dbraw/zinc/70/82/25/557708225.db2.gz XCBIGOILCDCUDZ-UHFFFAOYSA-N -1 0 436.946 3.355 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCCOC2CCCC2)s1)c1ccc(Cl)cc1 ZINC000225344511 557712921 /nfs/dbraw/zinc/71/29/21/557712921.db2.gz ALDPUCPQZMHYEB-UHFFFAOYSA-N -1 0 444.966 3.071 40 0 IGABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(Br)c(Cl)c2)s1 ZINC000225558127 557742264 /nfs/dbraw/zinc/74/22/64/557742264.db2.gz KJQVHHPDPPITDG-UHFFFAOYSA-N -1 0 439.744 3.349 40 0 IGABRM COC(=O)c1c2c(sc1[N-]S(=O)(=O)c1ccc3c(c1)sc(=O)n3C)CCCC2 ZINC000225675431 557761213 /nfs/dbraw/zinc/76/12/13/557761213.db2.gz WKGYMNSRLXYWOV-UHFFFAOYSA-N -1 0 438.552 3.128 40 0 IGABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCCC3)ccc21 ZINC000225855889 557785756 /nfs/dbraw/zinc/78/57/56/557785756.db2.gz AJDVKMBOZAPOFE-UHFFFAOYSA-N -1 0 427.526 3.023 40 0 IGABRM COc1ccc(C2(C(=O)N3CCCC[C@@H]3c3n[nH]cc3S(C)(=O)=O)CCCC2)cc1 ZINC000257263801 568694895 /nfs/dbraw/zinc/69/48/95/568694895.db2.gz LRNCJFTZNQDNJN-GOSISDBHSA-N -1 0 431.558 3.387 40 0 IGABRM CC(C)(C)OC(=O)N1CCC([C@](O)(Cn2cc(C(=O)[O-])ccc2=O)c2ccccc2)CC1 ZINC000257294342 568708747 /nfs/dbraw/zinc/70/87/47/568708747.db2.gz QTRNKCYWWLCERK-DEOSSOPVSA-N -1 0 442.512 3.081 40 0 IGABRM Cc1cc(C)n(-c2cccc(C(=O)[N-]S(=O)(=O)c3ccc(Br)cc3)c2)n1 ZINC000257334096 568726021 /nfs/dbraw/zinc/72/60/21/568726021.db2.gz YENJWCDJYAGWQZ-UHFFFAOYSA-N -1 0 434.315 3.370 40 0 IGABRM Cc1nnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4ccc(F)c(C)c4)CCO3)n2)s1 ZINC000257342636 568729618 /nfs/dbraw/zinc/72/96/18/568729618.db2.gz ZPMXWBZOVVDHGW-QGZVFWFLSA-N -1 0 449.533 3.195 40 0 IGABRM CC(C)CC(=O)N1CCO[C@@]2(CO[C@@H]3c4cccc(O)c4O[C@@](C)(CCC(=O)[O-])[C@H]3C2)C1 ZINC000257344458 568730438 /nfs/dbraw/zinc/73/04/38/568730438.db2.gz ZXHMRCRJUNXCJG-ZHIIOGTKSA-N -1 0 447.528 3.129 40 0 IGABRM COc1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC(=O)[O-])n1 ZINC000328978802 568808139 /nfs/dbraw/zinc/80/81/39/568808139.db2.gz GBMIOJJSUDWFSV-UHFFFAOYSA-N -1 0 448.401 3.003 40 0 IGABRM O=C([O-])CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000033998992 569186052 /nfs/dbraw/zinc/18/60/52/569186052.db2.gz WJQWIPAQNBOEBX-HSZRJFAPSA-N -1 0 444.487 3.337 40 0 IGABRM CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[nH]c(=O)c32)cc1 ZINC000253569992 569208857 /nfs/dbraw/zinc/20/88/57/569208857.db2.gz NANBQBIUWYNYBP-CZUORRHYSA-N -1 0 425.489 3.024 40 0 IGABRM CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC[C@H]3C)[nH]c(=O)c21 ZINC000253569531 569208864 /nfs/dbraw/zinc/20/88/64/569208864.db2.gz MKSQUBAFHWFNMZ-KGLIPLIRSA-N -1 0 425.489 3.024 40 0 IGABRM CC(=O)O[C@H]1CC[C@@]2(COS(=O)(=O)[O-])C(=CC[C@@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@H]32)C1 ZINC000253597034 569209086 /nfs/dbraw/zinc/20/90/86/569209086.db2.gz ZEQNQHAATGHLFA-KGENDAAVSA-N -1 0 426.531 3.250 40 0 IGABRM O=C([O-])[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1 ZINC000009972753 569220310 /nfs/dbraw/zinc/22/03/10/569220310.db2.gz USWMOUXRLPPGTA-VQTJNVASSA-N -1 0 433.416 3.161 40 0 IGABRM CC1=C[C@@H](CNC(=O)COCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C ZINC000072320932 291354687 /nfs/dbraw/zinc/35/46/87/291354687.db2.gz JRDAHUAIZVVCGE-FHWLQOOXSA-N -1 0 427.545 3.188 40 0 biogenic,in-vitro IGABRM CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000022508913 521925022 /nfs/dbraw/zinc/92/50/22/521925022.db2.gz KEXJMZFEPJSIMN-HNNXBMFYSA-N -1 0 426.498 3.246 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000408590647 555946364 /nfs/dbraw/zinc/94/63/64/555946364.db2.gz HJCDJVJHNNGPPI-CXUHLZMHSA-N -1 0 430.844 3.295 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCC(C)C)cc1C(=O)NC(C)C ZINC000010009015 556321037 /nfs/dbraw/zinc/32/10/37/556321037.db2.gz NOHPEFCWQPGAQR-UHFFFAOYSA-N -1 0 447.557 3.020 40 0 IGABRM O=c1nc2[nH]cccc-2c([O-])c1[C@H]1c2ccc(O)cc2Oc2c3cccnc3[nH]c(=O)c21 ZINC000016430852 556607441 /nfs/dbraw/zinc/60/74/41/556607441.db2.gz ZNGRMDADZOPBMZ-OAHLLOKOSA-N -1 0 426.388 3.269 40 0 IGABRM COc1ccc(OCCNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000016516519 556613545 /nfs/dbraw/zinc/61/35/45/556613545.db2.gz HGFUUVSFEZPGEU-UHFFFAOYSA-N -1 0 432.523 3.366 40 0 IGABRM O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C([O-])c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000036083106 556713869 /nfs/dbraw/zinc/71/38/69/556713869.db2.gz PNXMQEFBAFLEDF-HEHGZKQESA-N -1 0 433.308 3.204 40 0 IGABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)cc1C ZINC000060838960 556808854 /nfs/dbraw/zinc/80/88/54/556808854.db2.gz QVDMVSNDXTWKIG-UHFFFAOYSA-N -1 0 425.510 3.438 40 0 IGABRM COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc(Cl)c1OCC(=O)[O-] ZINC000006461680 556833626 /nfs/dbraw/zinc/83/36/26/556833626.db2.gz NVNOXFVBEQGWLH-GOSISDBHSA-N -1 0 445.859 3.079 40 0 IGABRM CCc1c([O-])nc(SCC(=O)Nc2cccc(OC)c2)n(-c2ccc(F)cc2)c1=O ZINC000408892627 556881451 /nfs/dbraw/zinc/88/14/51/556881451.db2.gz BMRBDBJNSLNNDL-UHFFFAOYSA-N -1 0 429.473 3.379 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 ZINC000408917438 556888910 /nfs/dbraw/zinc/88/89/10/556888910.db2.gz ULVPNQUWEVAGSM-CXUHLZMHSA-N -1 0 429.860 3.245 40 0 IGABRM O=C([O-])COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br ZINC000409093586 556949552 /nfs/dbraw/zinc/94/95/52/556949552.db2.gz AMYASOBQBDORBY-OVCLIPMQSA-N -1 0 449.232 3.145 40 0 IGABRM COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000020048923 556974369 /nfs/dbraw/zinc/97/43/69/556974369.db2.gz IANHTDIDFAQQCJ-UHFFFAOYSA-N -1 0 444.538 3.158 40 0 IGABRM COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000020153417 556992872 /nfs/dbraw/zinc/99/28/72/556992872.db2.gz XBFULZRFILHIPJ-UHFFFAOYSA-N -1 0 439.287 3.297 40 0 IGABRM CCCc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000101984042 557127941 /nfs/dbraw/zinc/12/79/41/557127941.db2.gz WBMCKGBFBXDOFX-KRWDZBQOSA-N -1 0 443.507 3.492 40 0 IGABRM CC[C@@H](C)Nc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)[O-] ZINC000217622055 557172627 /nfs/dbraw/zinc/17/26/27/557172627.db2.gz WJMAEHDVWRFOPX-CQSZACIVSA-N -1 0 436.530 3.133 40 0 IGABRM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)c1 ZINC000026530517 557243234 /nfs/dbraw/zinc/24/32/34/557243234.db2.gz VAEJUGQDYOHOTB-UHFFFAOYSA-N -1 0 448.884 3.450 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)c4cccc(C)c4)[n-]n3c(=O)c2C1 ZINC000100242946 557255053 /nfs/dbraw/zinc/25/50/53/557255053.db2.gz PSUSXLPWQHRXIA-OAQYLSRUSA-N -1 0 433.512 3.015 40 0 IGABRM CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(CCO)C(=O)[C@H]13 ZINC000105366220 557331475 /nfs/dbraw/zinc/33/14/75/557331475.db2.gz OIKFDHXDOGJMOI-HLZCYEIESA-N -1 0 443.584 3.490 40 0 IGABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000222969254 557409570 /nfs/dbraw/zinc/40/95/70/557409570.db2.gz LTSCIYZVACXCOK-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)cc1OCC ZINC000014870542 557454923 /nfs/dbraw/zinc/45/49/23/557454923.db2.gz OHIOVZWMTFNSOA-MRXNPFEDSA-N -1 0 448.541 3.194 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccccc3)s2)cc1C(=O)N1CCCC1 ZINC000223508422 557480501 /nfs/dbraw/zinc/48/05/01/557480501.db2.gz LPYOIVYVPHHAJD-UHFFFAOYSA-N -1 0 444.538 3.251 40 0 IGABRM CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(OC)c(Br)c2)cc1 ZINC000224878113 557661479 /nfs/dbraw/zinc/66/14/79/557661479.db2.gz CBKKLLLHPRZXPB-UHFFFAOYSA-N -1 0 444.303 3.136 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2nnc(SCC(C)C)s2)cc1N1CCCC1=O ZINC000225237047 557703465 /nfs/dbraw/zinc/70/34/65/557703465.db2.gz WHFNTKWHQZFOST-UHFFFAOYSA-N -1 0 442.588 3.222 40 0 IGABRM O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101250397 557717388 /nfs/dbraw/zinc/71/73/88/557717388.db2.gz FAIAURWLQPGUMS-BETUJISGSA-N -1 0 433.888 3.321 40 0 IGABRM Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)C2)cc1Cl ZINC000001347133 562921331 /nfs/dbraw/zinc/92/13/31/562921331.db2.gz VQIUERXMTWRVMW-OAHLLOKOSA-N -1 0 436.917 3.386 40 0 IGABRM CSCC[C@H](NC(=O)COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)C(=O)[O-] ZINC000256027779 568663018 /nfs/dbraw/zinc/66/30/18/568663018.db2.gz BILARIRIWCKULF-SFHVURJKSA-N -1 0 427.478 3.161 40 0 IGABRM COc1cc2c(cc1C[NH+]1CCC(c3cncc(Nc4ncccn4)n3)CC1)OCCO2 ZINC000257277825 568701206 /nfs/dbraw/zinc/70/12/06/568701206.db2.gz NZOSHZCAORCWCQ-UHFFFAOYSA-N -1 0 434.500 3.170 40 0 IGABRM CC(=O)O[C@H]1CC[C@@]2(COS(=O)(=O)[O-])C(=CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 ZINC000253597033 569209051 /nfs/dbraw/zinc/20/90/51/569209051.db2.gz ZEQNQHAATGHLFA-JNCUIMROSA-N -1 0 426.531 3.250 40 0 IGABRM CCCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)C[C@H](C)O4)C2=O)cc1OC ZINC000010298976 569222285 /nfs/dbraw/zinc/22/22/85/569222285.db2.gz ISUNGOUJBSTYJF-HIXWQLQUSA-N -1 0 436.464 3.474 40 0 IGABRM COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc(Br)c1OC ZINC000062714911 569288574 /nfs/dbraw/zinc/28/85/74/569288574.db2.gz OUKFFKHJECIUBA-FDMDGMSGSA-N -1 0 434.286 3.292 40 0 IGABRM O=C([O-])c1nn(-c2ccc(Br)cc2)nc1N1CCN(c2ccccc2)CC1 ZINC000256046609 569300963 /nfs/dbraw/zinc/30/09/63/569300963.db2.gz HBEMSVASMPGHKF-UHFFFAOYSA-N -1 0 428.290 3.055 40 0 IGABRM O=S(=O)([O-])c1ccc(NN=c2cc(-c3cccnc3)nc(NC3CCCCC3)[nH]2)cc1 ZINC000328969465 569584147 /nfs/dbraw/zinc/58/41/47/569584147.db2.gz DEKVKJBIFOOTOD-UHFFFAOYSA-N -1 0 440.529 3.969 40 0 IGABRM O=S(=O)([O-])c1ccc(NN=c2cc(-c3cccnc3)nc(NC3CCCC3)[nH]2)cc1 ZINC000329017878 569584199 /nfs/dbraw/zinc/58/41/99/569584199.db2.gz NNKZSWILVGCSLO-UHFFFAOYSA-N -1 0 426.502 3.579 40 0 IGABRM CC(C)(C)CC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)[O-] ZINC000004236999 291353944 /nfs/dbraw/zinc/35/39/44/291353944.db2.gz VZHRJJSDAKIMQW-DPNDITPXSA-N -1 0 438.590 3.408 40 0 biogenic,in-vitro IGABRM COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)[O-])=NCC2 ZINC000049590401 291357715 /nfs/dbraw/zinc/35/77/15/291357715.db2.gz YQRYREYBLWFEOK-RDJZCZTQSA-N -1 0 430.545 3.425 40 0 biogenic,in-vitro IGABRM CC(C)C[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000009137925 132306476 /nfs/dbraw/zinc/30/64/76/132306476.db2.gz HHOKJKXMUMDSCD-NEWSRXKRSA-N -1 0 444.532 3.319 40 0 IGABRM Cc1nc([N-]c2nc3ccccc3o2)nc(C)c1C(=O)N1CCN(c2ccccn2)CC1 ZINC000009937538 132332162 /nfs/dbraw/zinc/33/21/62/132332162.db2.gz DXIXLUHRMUYIMA-UHFFFAOYSA-N -1 0 429.484 3.336 40 0 IGABRM CCOC(=O)c1c2c(sc1[N-]S(=O)(=O)c1ccc([C@@H]3CNC(=O)C3)cc1)CCCC2 ZINC000012413907 521418189 /nfs/dbraw/zinc/41/81/89/521418189.db2.gz OMBHYCJDSZNGSE-AWEZNQCLSA-N -1 0 448.566 3.208 40 0 IGABRM COc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(C)cc(=O)n3[n-]2)cc(OC)c1OC ZINC000012161010 522070991 /nfs/dbraw/zinc/07/09/91/522070991.db2.gz XWBRQLXKVLWFFY-INIZCTEOSA-N -1 0 426.473 3.137 40 0 IGABRM CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020495744 522874368 /nfs/dbraw/zinc/87/43/68/522874368.db2.gz WCEMTPCLWKHOCL-SFHVURJKSA-N -1 0 430.461 3.213 40 0 IGABRM Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c1 ZINC000022522104 524169500 /nfs/dbraw/zinc/16/95/00/524169500.db2.gz ZGWZMWMXLGKGMN-UHFFFAOYSA-N -1 0 426.498 3.220 40 0 IGABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3C)cc2)n1 ZINC000022521456 524591126 /nfs/dbraw/zinc/59/11/26/524591126.db2.gz RQVPWLJWRKSGJZ-UHFFFAOYSA-N -1 0 446.554 3.145 40 0 IGABRM Cc1ccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000022525690 524639762 /nfs/dbraw/zinc/63/97/62/524639762.db2.gz GBBSGESGMLLMLU-UHFFFAOYSA-N -1 0 446.554 3.145 40 0 IGABRM C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020456611 525959305 /nfs/dbraw/zinc/95/93/05/525959305.db2.gz KKLMGQFXWCGMHI-CYBMUJFWSA-N -1 0 432.889 3.337 40 0 IGABRM COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c1 ZINC000020456084 526238089 /nfs/dbraw/zinc/23/80/89/526238089.db2.gz VCUBUBLUNWHPHE-HNNXBMFYSA-N -1 0 427.482 3.297 40 0 IGABRM O=C(NC[C@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000014870374 526602006 /nfs/dbraw/zinc/60/20/06/526602006.db2.gz RDUYFWOCLIRQNU-CQSZACIVSA-N -1 0 439.331 3.159 40 0 IGABRM CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000002561196 555787587 /nfs/dbraw/zinc/78/75/87/555787587.db2.gz SWSCYGNQYDTODY-SFTDATJTSA-N -1 0 437.496 3.231 40 0 IGABRM COc1cc(CN(C(C)=O)c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OC ZINC000408565984 555908493 /nfs/dbraw/zinc/90/84/93/555908493.db2.gz MMRZAWHLUQXFFH-UHFFFAOYSA-N -1 0 448.903 3.445 40 0 IGABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1cccc(C)c1 ZINC000408588004 555938457 /nfs/dbraw/zinc/93/84/57/555938457.db2.gz AWSMOSSZRIYUQS-LZYBPNLTSA-N -1 0 430.844 3.213 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C1=O ZINC000408590425 555947722 /nfs/dbraw/zinc/94/77/22/555947722.db2.gz GTLCWZFDLLTKLV-OQLLNIDSSA-N -1 0 431.242 3.005 40 0 IGABRM CCNC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2cc(-c3ccc(Cl)cc3)[nH]n2)c1 ZINC000408713244 556129864 /nfs/dbraw/zinc/12/98/64/556129864.db2.gz PHDJBJXFPKEMOF-UHFFFAOYSA-N -1 0 434.905 3.289 40 0 IGABRM Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c(C)c1 ZINC000013948213 556343737 /nfs/dbraw/zinc/34/37/37/556343737.db2.gz JQCXPVKDQCSYNU-UHFFFAOYSA-N -1 0 446.554 3.312 40 0 IGABRM O=C([O-])CNc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2ccc(F)c(F)c2)n1 ZINC000016429844 556607243 /nfs/dbraw/zinc/60/72/43/556607243.db2.gz YACDVQWVOQABMV-UHFFFAOYSA-N -1 0 443.801 3.214 40 0 IGABRM O=c1nc2[nH]cccc-2c([O-])c1[C@@H]1c2ccc(O)cc2Oc2c3cccnc3[nH]c(=O)c21 ZINC000016430849 556607556 /nfs/dbraw/zinc/60/75/56/556607556.db2.gz ZNGRMDADZOPBMZ-HNNXBMFYSA-N -1 0 426.388 3.269 40 0 IGABRM COc1ccc(C(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](Cc3nc4c(cccc4OC)[nH]3)C2)cc1 ZINC000514289276 556625422 /nfs/dbraw/zinc/62/54/22/556625422.db2.gz OZLMMOIILTYSNS-IRXDYDNUSA-N -1 0 437.496 3.376 40 0 biogenic,in-vitro IGABRM CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)c([O-])c(Br)c1 ZINC000100622399 556633627 /nfs/dbraw/zinc/63/36/27/556633627.db2.gz NUEQJWIHUBPGBF-NSHDSACASA-N -1 0 434.084 3.108 40 0 IGABRM O=C([O-])[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(I)cc1 ZINC000017139407 556669424 /nfs/dbraw/zinc/66/94/24/556669424.db2.gz BLXXGFNMRNZIDG-CQSZACIVSA-N -1 0 429.641 3.370 40 0 IGABRM CC(C)(C)C(=O)N1CCc2c(nc3cc([C@H]4CCCN4C(=O)C4CCCC4)[n-]n3c2=O)C1 ZINC000019081559 556696451 /nfs/dbraw/zinc/69/64/51/556696451.db2.gz PTVZWNXWVFPTTQ-LJQANCHMSA-N -1 0 439.560 3.219 40 0 IGABRM CC(C)C(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CCCC1)CC3 ZINC000019085635 556699304 /nfs/dbraw/zinc/69/93/04/556699304.db2.gz HWSWYGBNZHDYFM-HXUWFJFHSA-N -1 0 439.560 3.219 40 0 IGABRM COc1ccc(CN(CC(=O)[O-])C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(F)cc3)CC2)cc1 ZINC000257236445 556710053 /nfs/dbraw/zinc/71/00/53/556710053.db2.gz HCFWZVHWEARXCH-WTNAPCKOSA-N -1 0 444.503 3.279 40 0 IGABRM Cc1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)C2)ccc1Cl ZINC000001347202 556780196 /nfs/dbraw/zinc/78/01/96/556780196.db2.gz SIHOMMPCNHDJPY-HNNXBMFYSA-N -1 0 436.917 3.386 40 0 IGABRM COc1ccc([C@@H]2N=C(SCC(=O)[O-])NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 ZINC000408990872 556911274 /nfs/dbraw/zinc/91/12/74/556911274.db2.gz OQZQQKMUQXJASX-FQEVSTJZSA-N -1 0 441.509 3.435 40 0 IGABRM COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409017929 556919575 /nfs/dbraw/zinc/91/95/75/556919575.db2.gz GLOWNXDDTLKPOL-VIZOYTHASA-N -1 0 434.807 3.044 40 0 IGABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C)cc2)n1 ZINC000020034969 556969639 /nfs/dbraw/zinc/96/96/39/556969639.db2.gz HGPJZMWWQBJYMQ-INIZCTEOSA-N -1 0 426.498 3.300 40 0 IGABRM CCCc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000100069202 557239949 /nfs/dbraw/zinc/23/99/49/557239949.db2.gz BNBRQXXCEUWZGY-MRXNPFEDSA-N -1 0 445.479 3.462 40 0 IGABRM CO[C@H]1CC[C@H](C(=O)N[C@@H](Cc2cc(=O)n3[n-]c(C)cc3n2)c2ccc(F)cc2)CC1 ZINC000100220723 557248778 /nfs/dbraw/zinc/24/87/78/557248778.db2.gz FFQZSJSHRRTGNL-DBVUQKKJSA-N -1 0 426.492 3.488 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4Cc4ccc(F)cc4F)[n-]n3c(=O)c2C1 ZINC000100243134 557255384 /nfs/dbraw/zinc/25/53/84/557255384.db2.gz IEUVOWKXNFZCNI-NRFANRHFSA-N -1 0 441.482 3.345 40 0 IGABRM CC(C)[C@@H](NC(=O)COc1ccccc1F)c1cc(=O)n2[n-]c(C3CCOCC3)cc2n1 ZINC000100730034 557272298 /nfs/dbraw/zinc/27/22/98/557272298.db2.gz UVIGYDNDMVBFSZ-HSZRJFAPSA-N -1 0 442.491 3.360 40 0 IGABRM CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Br)ccc1OC ZINC000024101961 557321007 /nfs/dbraw/zinc/32/10/07/557321007.db2.gz VVKOTXXUHQPQOR-UHFFFAOYSA-N -1 0 427.320 3.398 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@H](C)CCc3ccccc3)s2)c1 ZINC000222635971 557366466 /nfs/dbraw/zinc/36/64/66/557366466.db2.gz YROUCAAWADSYKV-OAHLLOKOSA-N -1 0 430.555 3.398 40 0 IGABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 ZINC000224021423 557546099 /nfs/dbraw/zinc/54/60/99/557546099.db2.gz BIUTYLQTFAWMEQ-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]C34CC5CC(CC(C5)C3)C4)s2)c1 ZINC000224059169 557553065 /nfs/dbraw/zinc/55/30/65/557553065.db2.gz WBPHUINWYUAXML-UHFFFAOYSA-N -1 0 432.571 3.346 40 0 IGABRM Cc1ccc(SCC[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 ZINC000224501184 557613334 /nfs/dbraw/zinc/61/33/34/557613334.db2.gz KMEGTPPWFJBAIR-UHFFFAOYSA-N -1 0 448.595 3.478 40 0 IGABRM CCc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(OC)c(Br)c2)cc1 ZINC000224880436 557661919 /nfs/dbraw/zinc/66/19/19/557661919.db2.gz ZVKDKLUZYVEGFB-UHFFFAOYSA-N -1 0 428.304 3.300 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2Br)cc1Cl ZINC000224955024 557670949 /nfs/dbraw/zinc/67/09/49/557670949.db2.gz XCJXORCXYZIQAC-UHFFFAOYSA-N -1 0 434.695 3.391 40 0 IGABRM Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCCCC3)cc2sc1=O ZINC000225679135 557761868 /nfs/dbraw/zinc/76/18/68/557761868.db2.gz KKWSXSLEAGMPJH-UHFFFAOYSA-N -1 0 431.539 3.027 40 0 IGABRM CCn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)NC(C)(C)C)cc2sc1=O ZINC000225694832 557765050 /nfs/dbraw/zinc/76/50/50/557765050.db2.gz XNFFDCKWUUHFJI-UHFFFAOYSA-N -1 0 433.555 3.412 40 0 IGABRM Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)n2C)c1C ZINC000059176336 557817582 /nfs/dbraw/zinc/81/75/82/557817582.db2.gz BDXOKFQFWGZZKZ-UHFFFAOYSA-N -1 0 426.498 3.440 40 0 IGABRM COCc1ccc(OC)c(CN2CCO[C@@H](c3cccc([N-]c4nncs4)n3)C2)c1 ZINC000257212818 568671008 /nfs/dbraw/zinc/67/10/08/568671008.db2.gz CFBPHFAWQDUVPP-LJQANCHMSA-N -1 0 427.530 3.405 40 0 IGABRM Cc1cc(C)n(Cc2cccc(C(=O)[N-]S(=O)(=O)c3ccc(Br)cc3)c2)n1 ZINC000257216348 568672478 /nfs/dbraw/zinc/67/24/78/568672478.db2.gz CUDVLCSIIVISHH-UHFFFAOYSA-N -1 0 448.342 3.429 40 0 IGABRM Cc1nc(N2CCc3ccccc3C2)ncc1C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000257329474 568724207 /nfs/dbraw/zinc/72/42/07/568724207.db2.gz XKCOJMLKVRUKPS-UHFFFAOYSA-N -1 0 442.928 3.120 40 0 IGABRM Cc1cc(Br)cc(C)c1Nc1cc(-c2ccccn2)nc(NCC(=O)[O-])n1 ZINC000328980015 568808326 /nfs/dbraw/zinc/80/83/26/568808326.db2.gz GKMVKBYVPUJKPJ-UHFFFAOYSA-N -1 0 428.290 3.002 40 0 IGABRM O=C([O-])CNc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)cc(C2CC2)n1 ZINC000329014007 568809267 /nfs/dbraw/zinc/80/92/67/568809267.db2.gz MTMUFXHRVURRMV-UHFFFAOYSA-N -1 0 431.212 3.219 40 0 IGABRM COc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)c1 ZINC000329026982 568809735 /nfs/dbraw/zinc/80/97/35/568809735.db2.gz PPXMIQNKDFQUCJ-UHFFFAOYSA-N -1 0 434.374 3.135 40 0 IGABRM COc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCC(=O)[O-])n1 ZINC000329047665 568810220 /nfs/dbraw/zinc/81/02/20/568810220.db2.gz UGFIBCAJAPVNQR-UHFFFAOYSA-N -1 0 434.374 3.135 40 0 IGABRM CCn1cc(NC(=O)[C@H]2[C@H]3CC[C@H](C3=C(C)C)[C@@H]2C(=O)[O-])c(C(=O)NC2CCCC2)n1 ZINC000017095973 569173181 /nfs/dbraw/zinc/17/31/81/569173181.db2.gz GWOLHPRCLHZMIN-QXGSTGNESA-N -1 0 428.533 3.207 40 0 IGABRM COc1ccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c(OC)c1 ZINC000026114584 569242318 /nfs/dbraw/zinc/24/23/18/569242318.db2.gz KOLHZJVPRMOWGR-UHFFFAOYSA-N -1 0 436.555 3.463 40 0 IGABRM COc1cc(C(=O)[O-])cc(I)c1OCC(=O)Nc1ccc(F)cc1 ZINC000033408518 569244025 /nfs/dbraw/zinc/24/40/25/569244025.db2.gz MKJDGAIFFMIYSL-UHFFFAOYSA-N -1 0 445.184 3.155 40 0 IGABRM CSc1ccc(C2=NN(C(C)=O)[C@H](N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])C2)cc1 ZINC000008955206 569292589 /nfs/dbraw/zinc/29/25/89/569292589.db2.gz TZQYOCKPKRPKKM-YADHBBJMSA-N -1 0 436.537 3.458 40 0 IGABRM Cc1nc(/C=C/C(=O)N2CCC[C@@H]2c2cc([N-]c3nnc(C)s3)nc(C)n2)cs1 ZINC000585291490 569585013 /nfs/dbraw/zinc/58/50/13/569585013.db2.gz QTNWCTZXIVJLPU-FYCOFBDGSA-N -1 0 427.559 3.830 40 0 IGABRM COc1ccc(CC(=O)N2CCCC[C@@H]2c2cc3nc(C)c(F)c(=O)n3[n-]2)cc1OC ZINC000012161885 523891492 /nfs/dbraw/zinc/89/14/92/523891492.db2.gz KPXTVRQWLMOWHU-MRXNPFEDSA-N -1 0 428.464 3.196 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCC(C)C)cc1N1CCCC1=O ZINC000020458965 525089763 /nfs/dbraw/zinc/08/97/63/525089763.db2.gz MIAAKVKTEDTPML-UHFFFAOYSA-N -1 0 445.541 3.009 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O ZINC000408593667 555959968 /nfs/dbraw/zinc/95/99/68/555959968.db2.gz NASKFMUSGLQFMJ-OVCLIPMQSA-N -1 0 449.232 3.145 40 0 IGABRM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)c(OC)c1 ZINC000408693063 556093113 /nfs/dbraw/zinc/09/31/13/556093113.db2.gz DZBFLADQTLMTSC-UHFFFAOYSA-N -1 0 434.514 3.139 40 0 IGABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O ZINC000015245462 556513583 /nfs/dbraw/zinc/51/35/83/556513583.db2.gz PSWGTVGHQOYKFT-OAHLLOKOSA-N -1 0 429.542 3.315 40 0 IGABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 ZINC000038753825 556616798 /nfs/dbraw/zinc/61/67/98/556616798.db2.gz VLWAJAGRXKMIJW-MRXNPFEDSA-N -1 0 429.542 3.451 40 0 IGABRM COc1cccc(OCCNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000043771026 556665327 /nfs/dbraw/zinc/66/53/27/556665327.db2.gz FOPCEKHVGUPGNL-UHFFFAOYSA-N -1 0 432.523 3.366 40 0 IGABRM CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000044563877 556667110 /nfs/dbraw/zinc/66/71/10/556667110.db2.gz QZJWUTONKALOAQ-ROUUACIJSA-N -1 0 434.533 3.375 40 0 IGABRM COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000044847569 556669971 /nfs/dbraw/zinc/66/99/71/556669971.db2.gz VJQMDXXAULPROW-HNNXBMFYSA-N -1 0 442.497 3.000 40 0 IGABRM CCCCS(=O)(=O)N[C@H](Cc1ccc(OCCCCc2ccncc2)cc1)C(=O)[O-] ZINC000071606293 556886858 /nfs/dbraw/zinc/88/68/58/556886858.db2.gz FRFFSBHFSQTHRE-OAQYLSRUSA-N -1 0 434.558 3.199 40 0 IGABRM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3ccccc3F)c(I)c2)N1 ZINC000409047209 556931573 /nfs/dbraw/zinc/93/15/73/556931573.db2.gz NSWHNNOUGMOJDD-RIYZIHGNSA-N -1 0 438.196 3.190 40 0 IGABRM Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])cc2)C1=O ZINC000409158192 556977677 /nfs/dbraw/zinc/97/76/77/556977677.db2.gz WXLUZQIXSBXXKD-LICLKQGHSA-N -1 0 426.450 3.133 40 0 IGABRM CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C1=O ZINC000409191868 556991999 /nfs/dbraw/zinc/99/19/99/556991999.db2.gz PFWAGCGKSQAXKF-OQLLNIDSSA-N -1 0 431.242 3.249 40 0 IGABRM COc1ccccc1N1C(=O)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-] ZINC000409287374 557051041 /nfs/dbraw/zinc/05/10/41/557051041.db2.gz UOKYTFLQGNSLMY-NHCUHLMSSA-N -1 0 445.427 3.020 40 0 IGABRM CC(C)[C@H](NC(=O)COc1cccc(F)c1)c1cc(=O)n2[n-]c(C3CCOCC3)cc2n1 ZINC000100730035 557272172 /nfs/dbraw/zinc/27/21/72/557272172.db2.gz VBZFDRFXQQYIFM-QHCPKHFHSA-N -1 0 442.491 3.360 40 0 IGABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 ZINC000102639624 557304333 /nfs/dbraw/zinc/30/43/33/557304333.db2.gz QUFHQSMIKAABJB-LZDSYCOUSA-N -1 0 426.494 3.221 40 0 IGABRM COc1ccc(CC2C(=O)N=C(SCC(=O)Nc3ccc(Cl)cc3)N=C2[O-])cc1 ZINC000013453961 557321602 /nfs/dbraw/zinc/32/16/02/557321602.db2.gz KRXCGVRJUNBOPR-UHFFFAOYSA-N -1 0 431.901 3.459 40 0 IGABRM COc1ccc(N(CC(=O)Nc2ccccc2C(=O)[O-])S(=O)(=O)c2ccccc2)cc1 ZINC000044792358 557351796 /nfs/dbraw/zinc/35/17/96/557351796.db2.gz SZZLVMXUGGQYTI-UHFFFAOYSA-N -1 0 440.477 3.227 40 0 IGABRM CCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)CCC(=O)[O-])cc3)C2=O)cc1 ZINC000112291557 557371247 /nfs/dbraw/zinc/37/12/47/557371247.db2.gz IJNRZXUWGNPKIB-SFHVURJKSA-N -1 0 442.493 3.313 40 0 IGABRM O=C([O-])CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000113876582 557377674 /nfs/dbraw/zinc/37/76/74/557377674.db2.gz KEEPELPBGZSFFO-UHFFFAOYSA-N -1 0 449.120 3.492 40 0 IGABRM CC(C)Oc1cccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1 ZINC000223526926 557482420 /nfs/dbraw/zinc/48/24/20/557482420.db2.gz AHAZAIDAFNGZEC-UHFFFAOYSA-N -1 0 440.591 3.221 40 0 IGABRM Cc1ccccc1CSCC[N-]S(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000224126673 557564484 /nfs/dbraw/zinc/56/44/84/557564484.db2.gz WZLJAVNVXYMLCG-UHFFFAOYSA-N -1 0 428.605 3.043 40 0 IGABRM COC(=O)c1ccc(OC)c([N-]S(=O)(=O)c2cc(Br)ccc2OC)c1 ZINC000224599029 557629535 /nfs/dbraw/zinc/62/95/35/557629535.db2.gz PNZOJSRVDGWKQL-UHFFFAOYSA-N -1 0 430.276 3.054 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(OC3CCCC3)cc2)cc1OC ZINC000224818022 557655157 /nfs/dbraw/zinc/65/51/57/557655157.db2.gz IIACRJSUQFSIHD-UHFFFAOYSA-N -1 0 435.498 3.305 40 0 IGABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NCC(C)C)ccc21 ZINC000225135893 557691351 /nfs/dbraw/zinc/69/13/51/557691351.db2.gz DHEFFRKSIGTBNH-UHFFFAOYSA-N -1 0 429.542 3.172 40 0 IGABRM CCOC(=O)C1=CC[C@@]23CC[C@@H]([C@]2(OC(C)=O)CC1)[C@](C)(/C=C/C=C(\C)C(=O)[O-])OC3=O ZINC000034299175 560087350 /nfs/dbraw/zinc/08/73/50/560087350.db2.gz GSKWIWOAUZQVES-XPXAJDDESA-N -1 0 446.496 3.261 40 0 biogenic,in-vitro IGABRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)no1 ZINC000003094464 562932400 /nfs/dbraw/zinc/93/24/00/562932400.db2.gz QJMJYCFYKDUAQV-UHFFFAOYSA-N -1 0 434.474 3.050 40 0 IGABRM CCC(=O)N1CCC[C@H]1c1cc2nc(C)c(CCC(=O)N3CCCC[C@H]3C)c(=O)n2[n-]1 ZINC000257274653 568699584 /nfs/dbraw/zinc/69/95/84/568699584.db2.gz NLZDETVREGCEML-BEFAXECRSA-N -1 0 427.549 3.150 40 0 IGABRM COC[C@@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218220068 568740684 /nfs/dbraw/zinc/74/06/84/568740684.db2.gz QUEDWNFLCHOOHT-XYJFISCASA-N -1 0 425.300 3.106 40 0 IGABRM COc1cc(/C=C/C(=O)Nc2nc(CC(=O)[O-])cs2)cc(Br)c1OC ZINC000062714923 569288544 /nfs/dbraw/zinc/28/85/44/569288544.db2.gz PJVHAEVPJUBPKZ-ONEGZZNKSA-N -1 0 427.276 3.202 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2nc(C)c(C(=O)NCc3cccc(OC)c3)s2)cc1 ZINC000008979103 569493057 /nfs/dbraw/zinc/49/30/57/569493057.db2.gz OPSDOWFITHAEME-UHFFFAOYSA-N -1 0 447.538 3.200 40 0 IGABRM O=S(=O)([O-])c1ccc(NN=c2cc(-c3ccccn3)nc(NC3CCCCC3)[nH]2)cc1 ZINC000329055439 569584160 /nfs/dbraw/zinc/58/41/60/569584160.db2.gz VODMKPZDIUYEPQ-UHFFFAOYSA-N -1 0 440.529 3.969 40 0 IGABRM C[C@@H](CCOC(=O)CCC(=O)[O-])CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]2(C)O ZINC000077257686 291359980 /nfs/dbraw/zinc/35/99/80/291359980.db2.gz DQOOFQPFNNGTHL-NOZDTBFJSA-N -1 0 442.593 3.136 40 0 biogenic,in-vitro IGABRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2 ZINC000035897623 526336616 /nfs/dbraw/zinc/33/66/16/526336616.db2.gz BWYKSWIFOBPEPC-NONVJHHQSA-N -1 0 432.542 3.070 40 0 IGABRM O=C([O-])[C@@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1 ZINC000001631028 555707068 /nfs/dbraw/zinc/70/70/68/555707068.db2.gz XLTMIUNSGWQXCB-RTWAWAEBSA-N -1 0 448.427 3.379 40 0 IGABRM COC(=O)c1ccc(Cl)c(NC(=O)CN2CCC(C(=O)[O-])(c3ccccc3)CC2)c1 ZINC000408545883 555808040 /nfs/dbraw/zinc/80/80/40/555808040.db2.gz BBECCVQZMLVHFJ-UHFFFAOYSA-N -1 0 430.888 3.184 40 0 IGABRM COc1cc(OC)cc(C(=O)N2CCN([C@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)c1 ZINC000408610707 555980776 /nfs/dbraw/zinc/98/07/76/555980776.db2.gz RQGSZTASCUBIHP-OAQYLSRUSA-N -1 0 430.476 3.207 40 0 IGABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 ZINC000408693514 556099243 /nfs/dbraw/zinc/09/92/43/556099243.db2.gz YFVXOTQYZJBMIJ-UHFFFAOYSA-N -1 0 446.525 3.299 40 0 IGABRM O=C([O-])c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 ZINC000030862471 556511414 /nfs/dbraw/zinc/51/14/14/556511414.db2.gz ZBQQDSMZSDITBL-UHFFFAOYSA-N -1 0 436.917 3.219 40 0 IGABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1C(=O)N1CCCC1 ZINC000016121246 556584431 /nfs/dbraw/zinc/58/44/31/556584431.db2.gz NPTPRSQYYITOPV-UHFFFAOYSA-N -1 0 439.331 3.495 40 0 IGABRM CC(C)(C)C(=O)N1CCc2c(nc3cc([C@@H]4CCCN4C(=O)C4CCCC4)[n-]n3c2=O)C1 ZINC000019081556 556696382 /nfs/dbraw/zinc/69/63/82/556696382.db2.gz PTVZWNXWVFPTTQ-IBGZPJMESA-N -1 0 439.560 3.219 40 0 IGABRM Cn1cc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)c2ccccc2[N-]S(C)(=O)=O)n1 ZINC000019290092 556729859 /nfs/dbraw/zinc/72/98/59/556729859.db2.gz QGQRHYYREMMZAB-FQEVSTJZSA-N -1 0 439.541 3.221 40 0 IGABRM Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCCc4ccccc43)nc1n2CC(=O)[O-] ZINC000001331104 556774604 /nfs/dbraw/zinc/77/46/04/556774604.db2.gz OSQJWFBCSFSRRV-UHFFFAOYSA-N -1 0 447.520 3.444 40 0 IGABRM COc1cccc(C(=O)N2CCC[C@@]2(C[C@@H]2CC(c3ccc(F)cc3)=NO2)C(=O)[O-])c1 ZINC000019564444 556805368 /nfs/dbraw/zinc/80/53/68/556805368.db2.gz LLTLGKFZUYSKMR-WMZHIEFXSA-N -1 0 426.444 3.477 40 0 IGABRM CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(C)C)C(=O)[O-] ZINC000008743204 556845010 /nfs/dbraw/zinc/84/50/10/556845010.db2.gz VNXKVADPEPIJHY-NEWSRXKRSA-N -1 0 446.548 3.469 40 0 IGABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OC(C)C ZINC000409141418 556972562 /nfs/dbraw/zinc/97/25/62/556972562.db2.gz VEGZPGKYUGXCPE-WUXMJOGZSA-N -1 0 430.276 3.366 40 0 IGABRM COc1cccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])c1 ZINC000409293128 557050376 /nfs/dbraw/zinc/05/03/76/557050376.db2.gz JBSJJEZLBLDKPD-SFTDATJTSA-N -1 0 445.427 3.020 40 0 IGABRM CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769415 557140232 /nfs/dbraw/zinc/14/02/32/557140232.db2.gz HAJBYVOIZBOIHX-MJGOQNOKSA-N -1 0 425.872 3.254 40 0 IGABRM CC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 ZINC000217488995 557169751 /nfs/dbraw/zinc/16/97/51/557169751.db2.gz MVPCYXXYIKGOMN-CQSZACIVSA-N -1 0 436.530 3.133 40 0 IGABRM COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1 ZINC000002457139 557225129 /nfs/dbraw/zinc/22/51/29/557225129.db2.gz RWKJSQHXFZEQRP-UHFFFAOYSA-N -1 0 425.304 3.168 40 0 IGABRM CCCC(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CCCC1)CC3 ZINC000100243325 557255672 /nfs/dbraw/zinc/25/56/72/557255672.db2.gz BBIPUGCPTAEIQK-HXUWFJFHSA-N -1 0 439.560 3.364 40 0 IGABRM CC(C)[C@H](NC(=O)COc1ccccc1F)c1cc(=O)n2[n-]c(C3CCOCC3)cc2n1 ZINC000100730031 557272146 /nfs/dbraw/zinc/27/21/46/557272146.db2.gz UVIGYDNDMVBFSZ-QHCPKHFHSA-N -1 0 442.491 3.360 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCSc3ccccc3)s2)cc1 ZINC000222663843 557370198 /nfs/dbraw/zinc/37/01/98/557370198.db2.gz RBBUHXYJKCAYIG-UHFFFAOYSA-N -1 0 434.568 3.169 40 0 IGABRM CC(C)CNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000222807408 557388924 /nfs/dbraw/zinc/38/89/24/557388924.db2.gz ZYMVXNLZOXYSBG-UHFFFAOYSA-N -1 0 441.553 3.172 40 0 IGABRM O=C([O-])c1cc(O)ccc1NC(=O)CN1C(=O)S/C(=C\c2cccc(Cl)c2)C1=O ZINC000033588916 557414538 /nfs/dbraw/zinc/41/45/38/557414538.db2.gz YIDTYMWPALKFRS-CHHVJCJISA-N -1 0 432.841 3.419 40 0 IGABRM CCOC(=O)c1sc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCC(C)C)c2)nc1C ZINC000223260013 557452093 /nfs/dbraw/zinc/45/20/93/557452093.db2.gz AGFZVIYLXHLOKX-UHFFFAOYSA-N -1 0 439.559 3.123 40 0 IGABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(OC)cc1 ZINC000017095545 557486373 /nfs/dbraw/zinc/48/63/73/557486373.db2.gz SNGDQSTVRXVKEO-UHFFFAOYSA-N -1 0 427.555 3.400 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCc3ccc(Cl)cc3)s2)cc1 ZINC000225097023 557687537 /nfs/dbraw/zinc/68/75/37/557687537.db2.gz RKYCSESTKISDSX-UHFFFAOYSA-N -1 0 436.946 3.273 40 0 IGABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(Cc3ccncc3)cc2)s1 ZINC000225175925 557696437 /nfs/dbraw/zinc/69/64/37/557696437.db2.gz CNMUVJSSUXMQJI-UHFFFAOYSA-N -1 0 431.543 3.309 40 0 IGABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CCOc2ccc(C(C)(C)C)cc2)s1 ZINC000225185217 557697364 /nfs/dbraw/zinc/69/73/64/557697364.db2.gz UCCIFXPTCSXPAF-UHFFFAOYSA-N -1 0 440.591 3.178 40 0 IGABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2nnc(-c3ccc(C)cc3)s2)ccc1OC ZINC000225279007 557708232 /nfs/dbraw/zinc/70/82/32/557708232.db2.gz VPCTXPIJOJFNFM-UHFFFAOYSA-N -1 0 432.527 3.073 40 0 IGABRM NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 ZINC000225748416 557772429 /nfs/dbraw/zinc/77/24/29/557772429.db2.gz JEHNDNPNAFAVJR-UHFFFAOYSA-N -1 0 439.518 3.011 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCSC2CCCC2)s1 ZINC000225812157 557779972 /nfs/dbraw/zinc/77/99/72/557779972.db2.gz SUYVAALSCPOZBQ-UHFFFAOYSA-N -1 0 426.589 3.053 40 0 IGABRM Cc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(I)cc1 ZINC000033380615 557807352 /nfs/dbraw/zinc/80/73/52/557807352.db2.gz WKEQPFJZWFPZRI-UHFFFAOYSA-N -1 0 440.262 3.425 40 0 IGABRM COc1ccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3Cc3ccc(C(=O)[O-])cc3)n2)cc1 ZINC000015675688 560094916 /nfs/dbraw/zinc/09/49/16/560094916.db2.gz BOOZYJLOWPSRJE-FQEVSTJZSA-N -1 0 431.452 3.466 40 0 biogenic,in-vitro IGABRM Cc1nc2cc([C@H]3CCCN3C(=O)C3CCC3)[n-]n2c(=O)c1CCC(=O)N1CCCCC1 ZINC000257208635 568668999 /nfs/dbraw/zinc/66/89/99/568668999.db2.gz BMYCDLMMQDVNSO-HXUWFJFHSA-N -1 0 439.560 3.152 40 0 IGABRM O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1cc(-n2cccn2)ccc1Cl ZINC000257226037 568677094 /nfs/dbraw/zinc/67/70/94/568677094.db2.gz FIWNORHXQGIEFX-UHFFFAOYSA-N -1 0 440.706 3.407 40 0 IGABRM CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000257266768 568696246 /nfs/dbraw/zinc/69/62/46/568696246.db2.gz MELZEQBSTDOHCQ-UHFFFAOYSA-N -1 0 438.553 3.227 40 0 IGABRM Cc1ccc([C@@H]2[C@H](C(=O)[O-])CCN2C(=O)CCCC(=O)N2CC(=O)Nc3ccccc32)cc1 ZINC000257275983 568700407 /nfs/dbraw/zinc/70/04/07/568700407.db2.gz NRVITWLDFNHRDQ-HOYKHHGWSA-N -1 0 449.507 3.125 40 0 IGABRM CC(C)CN1C(=O)C2(C[C@@H]1Cc1ccc(F)cc1)CCN(C(=O)CCCC(=O)[O-])CC2 ZINC000257277655 568700959 /nfs/dbraw/zinc/70/09/59/568700959.db2.gz NYWDVRVJRGJNPV-FQEVSTJZSA-N -1 0 432.536 3.489 40 0 IGABRM CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000257325523 568722586 /nfs/dbraw/zinc/72/25/86/568722586.db2.gz WTHXLOVRQRJQRC-UHFFFAOYSA-N -1 0 436.537 3.111 40 0 IGABRM CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)ccc1OCC(=O)[O-] ZINC000006600558 568935604 /nfs/dbraw/zinc/93/56/04/568935604.db2.gz HPOJGEFOUKUOBP-NRFANRHFSA-N -1 0 439.468 3.124 40 0 IGABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000009974071 569220486 /nfs/dbraw/zinc/22/04/86/569220486.db2.gz UQPZDAGIUKEJQW-SFTDATJTSA-N -1 0 447.443 3.469 40 0 IGABRM Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)c(Br)c1 ZINC000008732523 569290148 /nfs/dbraw/zinc/29/01/48/569290148.db2.gz WRAMGBZJJFNAIY-ZDUSSCGKSA-N -1 0 447.285 3.213 40 0 IGABRM CSc1ccc(C2=NN(C(C)=O)[C@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])C2)cc1 ZINC000012364129 569303973 /nfs/dbraw/zinc/30/39/73/569303973.db2.gz TZQYOCKPKRPKKM-VXKWHMMOSA-N -1 0 436.537 3.458 40 0 IGABRM CC(C)c1ccc(N2C(=O)N[C@@H]3CCN(C(=O)CC4(CC(=O)[O-])CCCC4)[C@@H]3C2=O)cc1 ZINC000004260721 291354220 /nfs/dbraw/zinc/35/42/20/291354220.db2.gz QRJBAPXQBXYXHK-NQIIRXRSSA-N -1 0 441.528 3.261 40 0 biogenic,in-vitro IGABRM COC(=O)c1c([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)sc2c1CCCC2 ZINC000020492230 521773353 /nfs/dbraw/zinc/77/33/53/521773353.db2.gz GLZAARMAWBCOFQ-UHFFFAOYSA-N -1 0 434.539 3.341 40 0 IGABRM COc1ccc(CC(=O)N2CCCC[C@H]2c2cc3nc(C)c(F)c(=O)n3[n-]2)cc1OC ZINC000012161891 523892303 /nfs/dbraw/zinc/89/23/03/523892303.db2.gz KPXTVRQWLMOWHU-INIZCTEOSA-N -1 0 428.464 3.196 40 0 IGABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)Cc1cccc(Cl)c1 ZINC000022526183 525026171 /nfs/dbraw/zinc/02/61/71/525026171.db2.gz DGKAVIRCROEANR-UHFFFAOYSA-N -1 0 444.962 3.075 40 0 IGABRM Cc1cc(C)nc(NC(=N)Nc2ccc(S(=O)(=O)[N-]C(=O)Nc3ccccc3)cc2)n1 ZINC000001699168 555710057 /nfs/dbraw/zinc/71/00/57/555710057.db2.gz MWZMHLBLVDPOJE-UHFFFAOYSA-N -1 0 439.501 3.063 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccccc1 ZINC000408595648 555962198 /nfs/dbraw/zinc/96/21/98/555962198.db2.gz XOAZETHVRWJFTJ-CXUHLZMHSA-N -1 0 430.844 3.295 40 0 IGABRM CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]([N-]C(=S)SCc2ccccc2)[C@@H]1O ZINC000004706207 556006982 /nfs/dbraw/zinc/00/69/82/556006982.db2.gz KZQHNBMVIOQSQJ-PXQJOHHUSA-N -1 0 447.578 3.009 40 0 IGABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000408693450 556099219 /nfs/dbraw/zinc/09/92/19/556099219.db2.gz VCOITIIQAXHKMC-UHFFFAOYSA-N -1 0 446.525 3.299 40 0 IGABRM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NCc3ccccc3)ccc21 ZINC000015245195 556513580 /nfs/dbraw/zinc/51/35/80/556513580.db2.gz GSOFTBFQQMZWMK-UHFFFAOYSA-N -1 0 449.532 3.326 40 0 IGABRM O=C([O-])[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000038526301 556613082 /nfs/dbraw/zinc/61/30/82/556613082.db2.gz VRAQFWSWKRNOGU-FCHUYYIVSA-N -1 0 434.492 3.476 40 0 IGABRM Cc1nn2c(nnc3c(=O)n([C@H](Cc4ccccc4)C(=O)[O-])ccc32)c1-c1ccc(F)cc1 ZINC000040391958 556638136 /nfs/dbraw/zinc/63/81/36/556638136.db2.gz DBYLTHOBSPEFAJ-LJQANCHMSA-N -1 0 443.438 3.422 40 0 IGABRM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3F)cc2)s1 ZINC000054360566 556730446 /nfs/dbraw/zinc/73/04/46/556730446.db2.gz XQXHXQIDUSEQFD-UHFFFAOYSA-N -1 0 436.490 3.058 40 0 IGABRM CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1NC(=O)/C=C/C(=O)[O-] ZINC000000929334 556754993 /nfs/dbraw/zinc/75/49/93/556754993.db2.gz QUKCKOGYUVYAQZ-ZHACJKMWSA-N -1 0 428.441 3.324 40 0 IGABRM O=C([O-])CCc1ccc(-c2cccs2)n1NC(=O)C[C@H]1Oc2ccccc2NC1=O ZINC000408971201 556904732 /nfs/dbraw/zinc/90/47/32/556904732.db2.gz DIUIKCAOWIUYAF-QGZVFWFLSA-N -1 0 425.466 3.094 40 0 IGABRM COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409011934 556918405 /nfs/dbraw/zinc/91/84/05/556918405.db2.gz PEVVJCMMVOBAIK-DZZSIBQASA-N -1 0 430.844 3.293 40 0 IGABRM CC(=O)c1ccc(N2C(=O)C[C@@H](c3c(C)[n-]n(-c4nc5ccccc5[nH]4)c3=O)C2=O)cc1 ZINC000101983977 557127879 /nfs/dbraw/zinc/12/78/79/557127879.db2.gz LYFZIHFPOQOWBW-INIZCTEOSA-N -1 0 429.436 3.012 40 0 IGABRM COc1ccc(CCNc2ccc(C(=O)[O-])cc2S(=O)(=O)NC(C)(C)C)cc1OC ZINC000217434351 557169258 /nfs/dbraw/zinc/16/92/58/557169258.db2.gz OBTHBUXHBYWMSA-UHFFFAOYSA-N -1 0 436.530 3.133 40 0 IGABRM CCCCNc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1C(=O)[O-] ZINC000217621834 557172524 /nfs/dbraw/zinc/17/25/24/557172524.db2.gz RNAIQWICJFDZIX-UHFFFAOYSA-N -1 0 436.530 3.135 40 0 IGABRM Cc1cc(C)nc(SCc2cc(=O)c3c([n-]n(-c4nc5ccccc5s4)c3=O)[nH]2)n1 ZINC000010152708 557207571 /nfs/dbraw/zinc/20/75/71/557207571.db2.gz VNFNXCHCIPCRJG-UHFFFAOYSA-N -1 0 436.522 3.316 40 0 IGABRM Cc1cc2c(cc1S(=O)(=O)[N-]C(=O)c1cc3c(s1)CCC3)O[C@@H](C(C)C)C(=O)N2 ZINC000585281924 557220407 /nfs/dbraw/zinc/22/04/07/557220407.db2.gz UIUKMOWLNHHDMP-SFHVURJKSA-N -1 0 434.539 3.019 40 0 IGABRM CCOc1ccc(N2C(=O)C[C@@H](c3c(C)[n-]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000100068948 557239549 /nfs/dbraw/zinc/23/95/49/557239549.db2.gz MIJDCDKDNNCQOD-INIZCTEOSA-N -1 0 432.436 3.473 40 0 IGABRM CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000409020638 557281354 /nfs/dbraw/zinc/28/13/54/557281354.db2.gz RJZPDJHSMYEPPX-UGZWPXFQSA-N -1 0 448.280 3.445 40 0 IGABRM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NCC(C)C)ccc21 ZINC000105151994 557330193 /nfs/dbraw/zinc/33/01/93/557330193.db2.gz MHRDBVPOFVBTKX-UHFFFAOYSA-N -1 0 429.542 3.172 40 0 IGABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1 ZINC000013585756 557355824 /nfs/dbraw/zinc/35/58/24/557355824.db2.gz ZXXQYKWNADHRKE-UHFFFAOYSA-N -1 0 426.903 3.188 40 0 IGABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2Cl)cc1C ZINC000014154528 557426146 /nfs/dbraw/zinc/42/61/46/557426146.db2.gz CSMQJNFFALIUNX-UHFFFAOYSA-N -1 0 449.960 3.095 40 0 IGABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(N2CCOCC2)cc1 ZINC000014398667 557436178 /nfs/dbraw/zinc/43/61/78/557436178.db2.gz YEYHFQLEMDOXRO-UHFFFAOYSA-N -1 0 444.538 3.033 40 0 IGABRM COc1ccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000223375855 557464635 /nfs/dbraw/zinc/46/46/35/557464635.db2.gz GCJHSGLTFDYGMF-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@H](C)CCc3ccccc3)s2)cc1 ZINC000223499944 557479694 /nfs/dbraw/zinc/47/96/94/557479694.db2.gz GDUXXSXDYHGKTI-OAHLLOKOSA-N -1 0 430.555 3.398 40 0 IGABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)COc1ccccc1 ZINC000017095543 557486354 /nfs/dbraw/zinc/48/63/54/557486354.db2.gz OFNOYSBVGUXJAF-UHFFFAOYSA-N -1 0 427.555 3.156 40 0 IGABRM Cc1ccc(OC[C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1C ZINC000223707800 557504649 /nfs/dbraw/zinc/50/46/49/557504649.db2.gz OMMKSUVSYAKBMJ-OAHLLOKOSA-N -1 0 446.554 3.153 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc3c(c2)OCO3)c(Cl)c1Cl ZINC000224622002 557632030 /nfs/dbraw/zinc/63/20/30/557632030.db2.gz RXFXANGTJOHXMT-UHFFFAOYSA-N -1 0 434.253 3.011 40 0 IGABRM CCc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224875645 557661081 /nfs/dbraw/zinc/66/10/81/557661081.db2.gz RWEAATJJQTXWSP-UHFFFAOYSA-N -1 0 428.304 3.300 40 0 IGABRM CCOC(=O)c1cnc(NC(=S)N[C@H](CC(=O)[O-])c2ccc(SC)cc2)nc1C ZINC000225225910 557702431 /nfs/dbraw/zinc/70/24/31/557702431.db2.gz QDOSXRVGKGZOAS-OAHLLOKOSA-N -1 0 434.543 3.186 40 0 IGABRM CCn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)NCC(C)C)cc2sc1=O ZINC000225690166 557764220 /nfs/dbraw/zinc/76/42/20/557764220.db2.gz XLWYYMUODZWCJV-UHFFFAOYSA-N -1 0 433.555 3.270 40 0 IGABRM Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)C2)cc1Cl ZINC000001347137 562921391 /nfs/dbraw/zinc/92/13/91/562921391.db2.gz VQIUERXMTWRVMW-HNNXBMFYSA-N -1 0 436.917 3.386 40 0 IGABRM CC(C)(C)c1ccc2c(c1)[C@@H]1O[C@@H]3CCN(C(=O)COCC(=O)[O-])[C@@H]3C[C@H]1C(C)(C)O2 ZINC000257240406 568684054 /nfs/dbraw/zinc/68/40/54/568684054.db2.gz HTHOHBZBSNOPHV-VRVBVOGLSA-N -1 0 431.529 3.303 40 0 IGABRM O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1ccc(Oc2ncccn2)cc1 ZINC000257245720 568686306 /nfs/dbraw/zinc/68/63/06/568686306.db2.gz IQVHNJILZWBOPT-UHFFFAOYSA-N -1 0 434.271 3.150 40 0 IGABRM O=C([N-]S(=O)(=O)c1ccccc1Br)c1cc(-n2cccn2)ccc1Cl ZINC000257265808 568695865 /nfs/dbraw/zinc/69/58/65/568695865.db2.gz MAKLRJNFXJSIPJ-UHFFFAOYSA-N -1 0 440.706 3.407 40 0 IGABRM O=C([N-]S(=O)(=O)c1ccccc1Br)c1cc(Cl)c2c(c1)OCCCO2 ZINC000257311431 568716080 /nfs/dbraw/zinc/71/60/80/568716080.db2.gz UJLCGHJTMFYQGG-UHFFFAOYSA-N -1 0 446.706 3.383 40 0 IGABRM Cc1nnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4ccc(F)c(C)c4)CCO3)n2)s1 ZINC000257342635 568729662 /nfs/dbraw/zinc/72/96/62/568729662.db2.gz ZPMXWBZOVVDHGW-KRWDZBQOSA-N -1 0 449.533 3.195 40 0 IGABRM CCCCS(=O)(=O)N[C@@H](Cc1ccc(O)cc1CCCCc1ccncc1)C(=O)[O-] ZINC000604971564 568755133 /nfs/dbraw/zinc/75/51/33/568755133.db2.gz MGBFNQQJWDWIKI-NRFANRHFSA-N -1 0 434.558 3.068 40 0 IGABRM O=C([O-])CNc1nc(NCc2ccccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329035329 568809796 /nfs/dbraw/zinc/80/97/96/568809796.db2.gz RDQGKWQDWXVVJY-UHFFFAOYSA-N -1 0 436.365 3.134 40 0 IGABRM CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@H]4C)[nH]c(=O)c32)cc1 ZINC000253568292 569208778 /nfs/dbraw/zinc/20/87/78/569208778.db2.gz LAKMPXNONCXLGI-CKEIUWERSA-N -1 0 439.516 3.413 40 0 IGABRM O=C(CN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(Br)c2)C1=O)N1CCCC1 ZINC000033556604 569244608 /nfs/dbraw/zinc/24/46/08/569244608.db2.gz XAVLEYFDPXKMDY-KPKJPENVSA-N -1 0 445.722 3.467 40 0 IGABRM COc1cc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc(Br)c1OC ZINC000062714913 569288553 /nfs/dbraw/zinc/28/85/53/569288553.db2.gz OUKFFKHJECIUBA-ROJDOSBLSA-N -1 0 434.286 3.292 40 0 IGABRM O=C([O-])c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000009307279 569295297 /nfs/dbraw/zinc/29/52/97/569295297.db2.gz RGYDKIXXTXIIGP-FKBYEOEOSA-N -1 0 428.444 3.432 40 0 IGABRM COc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3C(=O)[O-])[C@@H]2C1=O ZINC000009500159 569296972 /nfs/dbraw/zinc/29/69/72/569296972.db2.gz PFENJNKAHWXPSP-FKBYEOEOSA-N -1 0 444.443 3.445 40 0 IGABRM CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@H](c3ccccc3F)C2)cc1 ZINC000009673729 569558988 /nfs/dbraw/zinc/55/89/88/569558988.db2.gz DMARJLHJXGKMJF-IBGZPJMESA-N -1 0 447.488 3.130 40 0 IGABRM O=S(=O)([O-])c1ccc(NNc2cc(C(F)(F)F)nc(NC3CCCCC3)n2)cc1 ZINC000329020331 569584201 /nfs/dbraw/zinc/58/42/01/569584201.db2.gz OAYWRBYNOYZXSV-UHFFFAOYSA-N -1 0 431.440 3.926 40 0 IGABRM CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)CSCC(=O)[O-])C2)cc1 ZINC000004237202 291359573 /nfs/dbraw/zinc/35/95/73/291359573.db2.gz XAMFOHAUWYHIIG-GOEBONIOSA-N -1 0 444.578 3.001 40 0 biogenic,in-vitro IGABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NCC(C)C)cc2)c1 ZINC000408610679 193977906 /nfs/dbraw/zinc/97/79/06/193977906.db2.gz VGXJGJBAGOFKOX-HNNXBMFYSA-N -1 0 436.530 3.044 40 0 IGABRM CCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3snc4c3[n-]c(C)nc4=O)cc2)C1 ZINC000013150614 132345928 /nfs/dbraw/zinc/34/59/28/132345928.db2.gz SOMRSGZDUWXXCH-ZDUSSCGKSA-N -1 0 441.513 3.132 40 0 IGABRM C[C@H](CCOC(=O)CCC(=O)[O-])CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@]2(C)O ZINC000251976368 524219730 /nfs/dbraw/zinc/21/97/30/524219730.db2.gz DQOOFQPFNNGTHL-HQNIDXFESA-N -1 0 442.593 3.136 40 0 biogenic,in-vitro IGABRM COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000020460904 524984646 /nfs/dbraw/zinc/98/46/46/524984646.db2.gz PCPREPDFZKXKBO-OAHLLOKOSA-N -1 0 427.482 3.297 40 0 IGABRM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1C ZINC000022525445 525083270 /nfs/dbraw/zinc/08/32/70/525083270.db2.gz YZPFTVZEHPLGBG-UHFFFAOYSA-N -1 0 433.511 3.000 40 0 IGABRM CCCCCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NCS(=O)(=O)[O-])cc2)cc1 ZINC000001871303 555721941 /nfs/dbraw/zinc/72/19/41/555721941.db2.gz GPODYCZQBKJGAY-UHFFFAOYSA-N -1 0 440.543 3.295 40 0 IGABRM CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000035104925 555765630 /nfs/dbraw/zinc/76/56/30/555765630.db2.gz VAQTXYWOATXKAA-UHFFFAOYSA-N -1 0 442.497 3.315 40 0 IGABRM CCOc1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)OC)cc1Cl ZINC000408590380 555947670 /nfs/dbraw/zinc/94/76/70/555947670.db2.gz GMUBINAZGZXKFF-UHFFFAOYSA-N -1 0 429.878 3.343 40 0 IGABRM Cc1ccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000408594073 555960108 /nfs/dbraw/zinc/96/01/08/555960108.db2.gz RYENHZUVHHSCHP-CXUHLZMHSA-N -1 0 445.269 3.314 40 0 IGABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cccc(OC)c3O)C(=O)[O-])n[nH]2)c1 ZINC000408631773 556003363 /nfs/dbraw/zinc/00/33/63/556003363.db2.gz GIBGIEHJQKMYEG-SXGWCWSVSA-N -1 0 429.454 3.421 40 0 IGABRM COc1ccccc1OCCNC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000010053659 556323812 /nfs/dbraw/zinc/32/38/12/556323812.db2.gz OBGYSWREKAVMNO-UHFFFAOYSA-N -1 0 432.523 3.366 40 0 IGABRM COc1cccc(OC)c1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000013893016 556327230 /nfs/dbraw/zinc/32/72/30/556327230.db2.gz YSLKXGIIAXXJKG-UHFFFAOYSA-N -1 0 442.497 3.164 40 0 IGABRM O=C(NC[C@@H]1COc2ccccc2O1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000028878691 556463056 /nfs/dbraw/zinc/46/30/56/556463056.db2.gz NBYMWOXKZJJHEL-MRXNPFEDSA-N -1 0 430.507 3.119 40 0 IGABRM CC(C)(C)C(=O)NC([S-])=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O ZINC000016322695 556600643 /nfs/dbraw/zinc/60/06/43/556600643.db2.gz XEANPUZTIKEHTF-UHFFFAOYSA-N -1 0 439.562 3.457 40 0 IGABRM CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000038753710 556616779 /nfs/dbraw/zinc/61/67/79/556616779.db2.gz ZARCBWZUFLWACN-SFHVURJKSA-N -1 0 426.498 3.382 40 0 IGABRM CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC[C@@H](C2=Nc3ccccc3S(=O)(=O)[N-]2)C1 ZINC000019080888 556695741 /nfs/dbraw/zinc/69/57/41/556695741.db2.gz AYBVPBZNSLPVGQ-OAHLLOKOSA-N -1 0 445.516 3.244 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)c4ccc(C)cc4)[n-]n3c(=O)c2C1 ZINC000019135372 556705782 /nfs/dbraw/zinc/70/57/82/556705782.db2.gz RDGVHFIHSRPHOB-OAQYLSRUSA-N -1 0 433.512 3.015 40 0 IGABRM CN(Cc1ncc(C(=O)[O-])c(NCc2ccccc2)n1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000049469914 556705788 /nfs/dbraw/zinc/70/57/88/556705788.db2.gz KIKXOIOHJXDOME-UHFFFAOYSA-N -1 0 446.916 3.261 40 0 IGABRM O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)[N-]c2cscn2)cc1 ZINC000006089005 556828590 /nfs/dbraw/zinc/82/85/90/556828590.db2.gz IOXLSAKUQCPKKY-IZZDOVSWSA-N -1 0 444.563 3.470 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1 ZINC000408917021 556888659 /nfs/dbraw/zinc/88/86/59/556888659.db2.gz KXTFCQJDGGRTDH-OVCLIPMQSA-N -1 0 433.823 3.076 40 0 IGABRM O=C([O-])c1ccc(CN(Cc2ccccc2)C(=O)CN2C(=O)COc3ccccc32)cc1 ZINC000585091780 557032436 /nfs/dbraw/zinc/03/24/36/557032436.db2.gz MREUKSLZXMQPFO-UHFFFAOYSA-N -1 0 430.460 3.339 40 0 IGABRM Cc1nc2cc([C@@H]3CCCN3C(=O)[C@@H]3C[C@H]3C)[n-]n2c(=O)c1CCC(=O)NC1CCCC1 ZINC000409412826 557109075 /nfs/dbraw/zinc/10/90/75/557109075.db2.gz MVDLSNFSRWTQES-DJKXOVBDSA-N -1 0 439.560 3.054 40 0 IGABRM COc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1C(=O)[O-] ZINC000000978885 557117744 /nfs/dbraw/zinc/11/77/44/557117744.db2.gz CIJCQORGQCWQOA-UHFFFAOYSA-N -1 0 444.487 3.410 40 0 IGABRM COc1ccc(CCNS(=O)(=O)c2cc(C(=O)[O-])ccc2NC(C)(C)C)cc1OC ZINC000217489183 557169672 /nfs/dbraw/zinc/16/96/72/557169672.db2.gz LLTVVOZGOKDKHE-UHFFFAOYSA-N -1 0 436.530 3.133 40 0 IGABRM COc1ccc(CCNc2ccc(S(=O)(=O)NC3CCCC3)cc2C(=O)[O-])cc1OC ZINC000217576585 557171289 /nfs/dbraw/zinc/17/12/89/557171289.db2.gz IVDSPIYDXWZOMG-UHFFFAOYSA-N -1 0 448.541 3.278 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)c4cccc(C)c4)[n-]n3c(=O)c2C1 ZINC000100242949 557254835 /nfs/dbraw/zinc/25/48/35/557254835.db2.gz PSUSXLPWQHRXIA-NRFANRHFSA-N -1 0 433.512 3.015 40 0 IGABRM CCCC(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CCCC1)CC3 ZINC000100243326 557255760 /nfs/dbraw/zinc/25/57/60/557255760.db2.gz BBIPUGCPTAEIQK-FQEVSTJZSA-N -1 0 439.560 3.364 40 0 IGABRM O=C([O-])[C@H]1Sc2c(sc(=O)n2Cc2ccccc2)[C@H]2c3ccccc3OC(=O)[C@H]21 ZINC000169697225 557461247 /nfs/dbraw/zinc/46/12/47/557461247.db2.gz BCVYKZKWAFPITF-UXLLHSPISA-N -1 0 425.487 3.184 40 0 IGABRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1ccccc1F ZINC000016449305 557474261 /nfs/dbraw/zinc/47/42/61/557474261.db2.gz OGFRIYNPDFVHOV-UHFFFAOYSA-N -1 0 444.225 3.255 40 0 IGABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccccc1OC ZINC000017095542 557486352 /nfs/dbraw/zinc/48/63/52/557486352.db2.gz NKLINJMMFRMCQD-UHFFFAOYSA-N -1 0 427.555 3.400 40 0 IGABRM CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(Br)s3)n2)cc1 ZINC000223575389 557487811 /nfs/dbraw/zinc/48/78/11/557487811.db2.gz BQJJBYAUNKQQRI-UHFFFAOYSA-N -1 0 444.332 3.438 40 0 IGABRM COC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)ccc1Cl ZINC000223829676 557518125 /nfs/dbraw/zinc/51/81/25/557518125.db2.gz NYPDLIRGKGSIIJ-UHFFFAOYSA-N -1 0 448.884 3.450 40 0 IGABRM Cc1ccccc1OC[C@@H](C)[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2C)s1 ZINC000224351039 557596618 /nfs/dbraw/zinc/59/66/18/557596618.db2.gz NFXFYKWYIABFON-OAHLLOKOSA-N -1 0 446.554 3.153 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)s1)c1ccccc1 ZINC000224644719 557635511 /nfs/dbraw/zinc/63/55/11/557635511.db2.gz ZZTPCVMSXZOKMD-UHFFFAOYSA-N -1 0 442.444 3.288 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(OC(C)C)cc2)s1 ZINC000224650282 557636072 /nfs/dbraw/zinc/63/60/72/557636072.db2.gz ORVAKAMVFSUMBF-UHFFFAOYSA-N -1 0 446.554 3.365 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]Cc3cccc(OC(C)C)c3)s2)c1 ZINC000224795613 557652104 /nfs/dbraw/zinc/65/21/04/557652104.db2.gz QXWKYIZPXJGSRF-UHFFFAOYSA-N -1 0 446.554 3.365 40 0 IGABRM CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(OC3CCCC3)cc2)cc1 ZINC000224905999 557665216 /nfs/dbraw/zinc/66/52/16/557665216.db2.gz WHUCVZYFFXNJRS-UHFFFAOYSA-N -1 0 432.498 3.246 40 0 IGABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc2c(c1)sc(=O)n2C ZINC000225070822 557685170 /nfs/dbraw/zinc/68/51/70/557685170.db2.gz WPHWFJKAWBBXBH-UHFFFAOYSA-N -1 0 429.317 3.172 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCCc3ccc(F)cc3)s2)c1 ZINC000225102281 557687993 /nfs/dbraw/zinc/68/79/93/557687993.db2.gz FOESHQAAJGUNRI-UHFFFAOYSA-N -1 0 434.518 3.149 40 0 IGABRM CCc1ccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000225166894 557695255 /nfs/dbraw/zinc/69/52/55/557695255.db2.gz FNJULVDJMSSQJV-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-][C@H]2CC3(CCCCC3)Oc3ccccc32)s1 ZINC000225336951 557712207 /nfs/dbraw/zinc/71/22/07/557712207.db2.gz MOQHBCYEFIRXMP-AWEZNQCLSA-N -1 0 436.559 3.392 40 0 IGABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCC2)cc1NC(C)=O ZINC000225374441 557715681 /nfs/dbraw/zinc/71/56/81/557715681.db2.gz VPVGCSADWHODMW-UHFFFAOYSA-N -1 0 433.555 3.404 40 0 IGABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CCSCc2ccccc2Cl)s1 ZINC000225419298 557721054 /nfs/dbraw/zinc/72/10/54/557721054.db2.gz IBDBFUAPFVQEIU-UHFFFAOYSA-N -1 0 449.023 3.388 40 0 IGABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N[C@H](C)CC)ccc21 ZINC000225485417 557728487 /nfs/dbraw/zinc/72/84/87/557728487.db2.gz GPAPLNOCVDTICV-OAHLLOKOSA-N -1 0 429.542 3.315 40 0 IGABRM COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1ccc(F)c(C)c1 ZINC000225606726 557750667 /nfs/dbraw/zinc/75/06/67/557750667.db2.gz ITDGBTHAZJQTAS-UHFFFAOYSA-N -1 0 442.534 3.118 40 0 IGABRM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3nnc(SCC(C)C)s3)ccc21 ZINC000225828093 557781967 /nfs/dbraw/zinc/78/19/67/557781967.db2.gz ZXGQGXKQCIFGME-UHFFFAOYSA-N -1 0 426.589 3.386 40 0 IGABRM Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)COCC(=O)[O-])C1 ZINC000015673941 560230787 /nfs/dbraw/zinc/23/07/87/560230787.db2.gz ZNRIDQHLJOWEQU-GDBMZVCRSA-N -1 0 437.418 3.137 40 0 biogenic,in-vitro IGABRM Cc1nc2cc([C@@H]3CCN(C(=O)C4CCCCC4)C3)[n-]n2c(=O)c1CCC(=O)NC(C)C ZINC000257277815 568701023 /nfs/dbraw/zinc/70/10/23/568701023.db2.gz NZNIGPWMKFXSFT-GOSISDBHSA-N -1 0 441.576 3.097 40 0 IGABRM Cc1cc(C)n(Cc2cccc(C(=O)[N-]S(=O)(=O)c3ccccc3Br)c2)n1 ZINC000257294664 568708751 /nfs/dbraw/zinc/70/87/51/568708751.db2.gz QVDSLPHLFBOLBI-UHFFFAOYSA-N -1 0 448.342 3.429 40 0 IGABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)Cn3cccn3)C[C@H]21 ZINC000257310675 568715644 /nfs/dbraw/zinc/71/56/44/568715644.db2.gz UGBVBPCVCJOVGU-JMBSJVKXSA-N -1 0 439.512 3.038 40 0 IGABRM Cc1ccccc1OCCC(=O)N1CCO[C@@H](c2cccc([N-]c3nncs3)n2)C1 ZINC000257333133 568725858 /nfs/dbraw/zinc/72/58/58/568725858.db2.gz YAGUQRAPGYKTEM-GOSISDBHSA-N -1 0 425.514 3.354 40 0 IGABRM Cc1cc(Br)cc(C)c1Nc1cc(-c2ccncc2)nc(NCC(=O)[O-])n1 ZINC000329001330 568808870 /nfs/dbraw/zinc/80/88/70/568808870.db2.gz KDFTXOUXRVRFJU-UHFFFAOYSA-N -1 0 428.290 3.002 40 0 IGABRM O=C([O-])CNc1nc(Nc2ccc(F)c(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329020790 568809404 /nfs/dbraw/zinc/80/94/04/568809404.db2.gz OCNXJZYNZNBYSE-UHFFFAOYSA-N -1 0 440.328 3.404 40 0 IGABRM CC(C)[C@@H](CO)Nc1nc(-c2ccccc2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1 ZINC000329069402 568811267 /nfs/dbraw/zinc/81/12/67/568811267.db2.gz YWXJCFAFJNMTEA-LJQANCHMSA-N -1 0 443.529 3.258 40 0 IGABRM Cc1ccc(N2C(=O)CS[C@@H]2c2ccc(OC(=O)C[C@H]3SC(=O)[N-]C3=O)cc2)cc1 ZINC000015057269 568893268 /nfs/dbraw/zinc/89/32/68/568893268.db2.gz NLZOCIKHPVFHGF-OXQOHEQNSA-N -1 0 442.518 3.421 40 0 IGABRM O=C(CSc1nnc(Cc2ccccc2Cl)c(=O)[n-]1)Nc1ccc2c(c1)OCCO2 ZINC000016777182 569161808 /nfs/dbraw/zinc/16/18/08/569161808.db2.gz SSKNMFJGOJQSCX-UHFFFAOYSA-N -1 0 444.900 3.323 40 0 IGABRM Cc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)[O-] ZINC000009973956 569220367 /nfs/dbraw/zinc/22/03/67/569220367.db2.gz WOVLOQICMRNNMF-SFTDATJTSA-N -1 0 447.443 3.469 40 0 IGABRM CSc1nnc(C)n1[N-]C(=S)NC(=O)c1cccc2c(Br)cccc12 ZINC000033664154 569245593 /nfs/dbraw/zinc/24/55/93/569245593.db2.gz XTRJBXHOJJBORX-UHFFFAOYSA-N -1 0 436.360 3.483 40 0 IGABRM CC[C@@H](C)[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000009169029 132227145 /nfs/dbraw/zinc/22/71/45/132227145.db2.gz VUXYGWVIHPLBTM-FDPIWHGQSA-N -1 0 446.548 3.469 40 0 IGABRM COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1 ZINC000022511375 526238724 /nfs/dbraw/zinc/23/87/24/526238724.db2.gz XENQQIRLOCNOHM-OAHLLOKOSA-N -1 0 427.482 3.297 40 0 IGABRM O=C(Nc1ccccc1C(F)(F)F)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[n-]1 ZINC000035315568 527412068 /nfs/dbraw/zinc/41/20/68/527412068.db2.gz YCNSLBGEIIRALY-UHFFFAOYSA-N -1 0 432.337 3.385 40 0 IGABRM CC(C)OC(=O)c1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])cc(C(=O)OC(C)C)c1 ZINC000034705294 555821619 /nfs/dbraw/zinc/82/16/19/555821619.db2.gz LJORUAWHBYYAPG-CFGMGRTJSA-N -1 0 429.469 3.278 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1O[C@@H](C)CC ZINC000408591708 555952558 /nfs/dbraw/zinc/95/25/58/555952558.db2.gz KAZNSYWXBLXSPL-JLATVTFTSA-N -1 0 441.278 3.002 40 0 IGABRM Cc1cccc(COc2ccc(Br)cc2/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c1 ZINC000408595171 555961379 /nfs/dbraw/zinc/96/13/79/555961379.db2.gz VTNALNMHPDLTHJ-CXUHLZMHSA-N -1 0 445.269 3.314 40 0 IGABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCCn3ccnc3)ccc2Cl)c1 ZINC000408605420 555966142 /nfs/dbraw/zinc/96/61/42/555966142.db2.gz ITXGKUZVFJZNAH-UHFFFAOYSA-N -1 0 432.933 3.466 40 0 IGABRM COc1ccc(C(=O)N2CCN([C@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc1OC ZINC000408606559 555967030 /nfs/dbraw/zinc/96/70/30/555967030.db2.gz IQHVXBKDKLVADC-LJQANCHMSA-N -1 0 430.476 3.207 40 0 IGABRM CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]([N-]C(=S)SCc2ccccc2)[C@H]1O ZINC000004706206 556006948 /nfs/dbraw/zinc/00/69/48/556006948.db2.gz KZQHNBMVIOQSQJ-MFHSYZQISA-N -1 0 447.578 3.009 40 0 IGABRM CC(C)[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005706592 556063612 /nfs/dbraw/zinc/06/36/12/556063612.db2.gz RTEFHCPDQQIYHA-VQTJNVASSA-N -1 0 444.553 3.440 40 0 IGABRM Cc1nn2c(nnc3c(=O)n([C@@H](Cc4ccccc4)C(=O)[O-])ccc32)c1-c1ccc(F)cc1 ZINC000040391955 556638083 /nfs/dbraw/zinc/63/80/83/556638083.db2.gz DBYLTHOBSPEFAJ-IBGZPJMESA-N -1 0 443.438 3.422 40 0 IGABRM CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)c4ccccc4)[n-]n3c(=O)c2C1 ZINC000019085922 556699783 /nfs/dbraw/zinc/69/97/83/556699783.db2.gz UQXPMTFLLVFSRV-OAQYLSRUSA-N -1 0 447.539 3.343 40 0 IGABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)c(C)c1 ZINC000060838984 556808748 /nfs/dbraw/zinc/80/87/48/556808748.db2.gz GYOUTKWRLOBUCE-UHFFFAOYSA-N -1 0 425.510 3.438 40 0 IGABRM COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409020394 556924274 /nfs/dbraw/zinc/92/42/74/556924274.db2.gz OVHFQYMQOULBFC-RIYZIHGNSA-N -1 0 447.241 3.018 40 0 IGABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1c(C)cc(C)cc1C ZINC000020045249 556972869 /nfs/dbraw/zinc/97/28/69/556972869.db2.gz GILQCQILIFYTNZ-UHFFFAOYSA-N -1 0 438.571 3.206 40 0 IGABRM COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000020049855 556974516 /nfs/dbraw/zinc/97/45/16/556974516.db2.gz FOCDCQQXSGAWQT-UHFFFAOYSA-N -1 0 430.511 3.017 40 0 IGABRM O=C(OC1=C([O-])N(c2ccccc2F)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409303053 557055850 /nfs/dbraw/zinc/05/58/50/557055850.db2.gz GNYHGMHQQIOVJT-BGYRXZFFSA-N -1 0 433.391 3.150 40 0 IGABRM CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)n2C)cc1 ZINC000409332928 557066129 /nfs/dbraw/zinc/06/61/29/557066129.db2.gz SKYBWTRLJMTJSP-UHFFFAOYSA-N -1 0 426.498 3.386 40 0 IGABRM Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)[O-])cc3)C2=O)c1 ZINC000409355006 557081191 /nfs/dbraw/zinc/08/11/91/557081191.db2.gz BCMZQSGJIWZONY-VCHYOVAHSA-N -1 0 440.477 3.442 40 0 IGABRM CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCc1ccc(OC)c(OC)c1 ZINC000217429697 557168838 /nfs/dbraw/zinc/16/88/38/557168838.db2.gz VRTRQKVGUCDKJM-CQSZACIVSA-N -1 0 436.530 3.133 40 0 IGABRM COc1ccc(CCNc2ccc(C(=O)[O-])cc2S(=O)(=O)NCc2ccco2)cc1 ZINC000217494467 557170013 /nfs/dbraw/zinc/17/00/13/557170013.db2.gz HYBRHJKLJJIFTD-UHFFFAOYSA-N -1 0 430.482 3.120 40 0 IGABRM CC[C@@H](C)NS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)[O-])c1 ZINC000217560339 557171522 /nfs/dbraw/zinc/17/15/22/557171522.db2.gz FUIREJZXCOSASO-CQSZACIVSA-N -1 0 436.530 3.133 40 0 IGABRM COc1ccc(CCNS(=O)(=O)c2ccc(NCc3ccco3)c(C(=O)[O-])c2)cc1 ZINC000217620093 557172220 /nfs/dbraw/zinc/17/22/20/557172220.db2.gz CSFZJWVUNJGVBM-UHFFFAOYSA-N -1 0 430.482 3.120 40 0 IGABRM O=C1NC(=O)C(=Cc2cc(Br)c([O-])c(I)c2)S1 ZINC000408737447 557230692 /nfs/dbraw/zinc/23/06/92/557230692.db2.gz ATPFOGIFZFDEGM-XVNBXDOJSA-N -1 0 426.029 3.083 40 0 IGABRM CCCC(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(Cc1cccnc1)CC3 ZINC000100233775 557251040 /nfs/dbraw/zinc/25/10/40/557251040.db2.gz MGDLEHUEYPWUFB-OAQYLSRUSA-N -1 0 434.544 3.242 40 0 IGABRM COc1cccc(CC(=O)N[C@@H](c2cc(=O)n3[n-]c(C4CCOCC4)cc3n2)C(C)C)c1 ZINC000100730010 557272264 /nfs/dbraw/zinc/27/22/64/557272264.db2.gz YLZBKXPBYQZPJL-XMMPIXPASA-N -1 0 438.528 3.394 40 0 IGABRM O=C([N-]S(=O)(=O)c1ccc(Br)cc1)c1cc(Cl)c2c(c1)OCCCO2 ZINC000107763311 557337524 /nfs/dbraw/zinc/33/75/24/557337524.db2.gz FEYFVTPGUWXESV-UHFFFAOYSA-N -1 0 446.706 3.383 40 0 IGABRM COc1ccc(-c2cn3cccnc3n2)cc1[N-]S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000013566911 557345686 /nfs/dbraw/zinc/34/56/86/557345686.db2.gz NILYRZKXRYENNC-UHFFFAOYSA-N -1 0 440.481 3.223 40 0 IGABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(N)=O)cc1C(=O)N1CCC(C)CC1 ZINC000026119435 557450265 /nfs/dbraw/zinc/45/02/65/557450265.db2.gz UXNGQWDYBNGYEA-UHFFFAOYSA-N -1 0 447.582 3.180 40 0 IGABRM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2ccc(I)cc2)c1 ZINC000223428578 557471247 /nfs/dbraw/zinc/47/12/47/557471247.db2.gz IINDENANXOVZCX-UHFFFAOYSA-N -1 0 435.214 3.018 40 0 IGABRM O=C([O-])[C@H]1[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CCC3)[C@H]2CC[C@@H]1O2 ZINC000017098021 557480473 /nfs/dbraw/zinc/48/04/73/557480473.db2.gz FCMMJIAODKQJRQ-IDCJVQTKSA-N -1 0 432.542 3.116 40 0 IGABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cccc(OC)c1 ZINC000017095546 557486332 /nfs/dbraw/zinc/48/63/32/557486332.db2.gz KFFPYSARFCYLLC-UHFFFAOYSA-N -1 0 427.555 3.400 40 0 IGABRM COc1ccc(-c2noc(C[N-]S(=O)(=O)Cc3c(F)cccc3Cl)n2)cc1OC ZINC000223632363 557494485 /nfs/dbraw/zinc/49/44/85/557494485.db2.gz WWBPLYMYJWJYOD-UHFFFAOYSA-N -1 0 441.868 3.166 40 0 IGABRM CC(=O)O[C@H]1CC[C@@]2(COS(=O)(=O)[O-])C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118925312 557494686 /nfs/dbraw/zinc/49/46/86/557494686.db2.gz ZEQNQHAATGHLFA-JPRZGNOKSA-N -1 0 426.531 3.250 40 0 IGABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 ZINC000223667438 557499723 /nfs/dbraw/zinc/49/97/23/557499723.db2.gz AWSYHTMSPBOBTD-UHFFFAOYSA-N -1 0 435.498 3.395 40 0 IGABRM COc1ccc(C(=O)OC(C)C)cc1[N-]S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 ZINC000223788725 557513418 /nfs/dbraw/zinc/51/34/18/557513418.db2.gz UZKVRJSCGHHBDM-UHFFFAOYSA-N -1 0 436.486 3.028 40 0 IGABRM COC(=O)c1c([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)sc2c1CCCC2 ZINC000223869768 557523289 /nfs/dbraw/zinc/52/32/89/557523289.db2.gz DHQAJZRUYYOPFU-UHFFFAOYSA-N -1 0 434.539 3.123 40 0 IGABRM Cc1ccc(SCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000224905890 557665251 /nfs/dbraw/zinc/66/52/51/557665251.db2.gz BUYMIIDLIANWIO-UHFFFAOYSA-N -1 0 448.595 3.478 40 0 IGABRM Cc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1S(=O)(=O)Nc1ccccc1 ZINC000225250580 557705051 /nfs/dbraw/zinc/70/50/51/557705051.db2.gz BCCAYZQJFWSJSZ-LJQANCHMSA-N -1 0 438.505 3.366 40 0 IGABRM Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1S(=O)(=O)Nc1ccccc1 ZINC000225250620 557705068 /nfs/dbraw/zinc/70/50/68/557705068.db2.gz BCCAYZQJFWSJSZ-IBGZPJMESA-N -1 0 438.505 3.366 40 0 IGABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-][C@@H]2CC3(CCCCC3)Oc3ccccc32)s1 ZINC000225336916 557712250 /nfs/dbraw/zinc/71/22/50/557712250.db2.gz MOQHBCYEFIRXMP-CQSZACIVSA-N -1 0 436.559 3.392 40 0 IGABRM Cc1cc(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)c2c3c(c(=O)oc2c1)CCC3 ZINC000101251478 557720424 /nfs/dbraw/zinc/72/04/24/557720424.db2.gz QRKDAQJBVGQZCO-HRCADAONSA-N -1 0 427.497 3.365 40 0 IGABRM O=C(C1CC1)N1CCc2cc(S(=O)(=O)[N-]c3nnc(-c4ccccc4)s3)ccc21 ZINC000225811338 557779976 /nfs/dbraw/zinc/77/99/76/557779976.db2.gz QMGQCSCVBUOUQK-UHFFFAOYSA-N -1 0 426.523 3.305 40 0 IGABRM O=C([O-])c1cccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)ncn2)c1 ZINC000226105331 557805617 /nfs/dbraw/zinc/80/56/17/557805617.db2.gz VRTKMQDZHCJEBR-UHFFFAOYSA-N -1 0 439.497 3.447 40 0 IGABRM COc1cc([C@@H](c2sc3nc(C)nn3c2[O-])N2C[C@@H](C)O[C@H](C)C2)cc(OC)c1OC ZINC000033738394 557809384 /nfs/dbraw/zinc/80/93/84/557809384.db2.gz ZIQQCEIFLOXHFL-QFSBIZTOSA-N -1 0 448.545 3.029 40 0 IGABRM O=C(COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000256027897 568663028 /nfs/dbraw/zinc/66/30/28/568663028.db2.gz IUOYESFHKVWOSA-PKTZIBPZSA-N -1 0 445.471 3.332 40 0 IGABRM Cc1nc2cc([C@@H]3CCCN3C(=O)C3CCC3)[n-]n2c(=O)c1CCC(=O)N1CCCCC1 ZINC000257208634 568669186 /nfs/dbraw/zinc/66/91/86/568669186.db2.gz BMYCDLMMQDVNSO-FQEVSTJZSA-N -1 0 439.560 3.152 40 0 IGABRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC#N)c(OC)c3)C2=O)c(OC)c1 ZINC000033731681 569246220 /nfs/dbraw/zinc/24/62/20/569246220.db2.gz SKLGTPQFFNRMPU-XNTDXEJSSA-N -1 0 437.408 3.121 40 0 IGABRM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000033762927 569246595 /nfs/dbraw/zinc/24/65/95/569246595.db2.gz RYGBATQNNQSOES-MHWRWJLKSA-N -1 0 442.424 3.123 40 0 IGABRM O=C([O-])c1nn(-c2ccc(Br)cc2)nc1N1CCN(c2ccccc2F)CC1 ZINC000256048854 569301015 /nfs/dbraw/zinc/30/10/15/569301015.db2.gz WRAUNNTXXNTDPI-UHFFFAOYSA-N -1 0 446.280 3.194 40 0 IGABRM COc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc(OC)c1OC ZINC000020111219 522156932 /nfs/dbraw/zinc/15/69/32/522156932.db2.gz HSNLVBGILKHKMO-UHFFFAOYSA-N -1 0 443.481 3.161 40 0 IGABRM COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000021117050 525109070 /nfs/dbraw/zinc/10/90/70/525109070.db2.gz UQCVCDKRCWPACC-AWEZNQCLSA-N -1 0 444.538 3.405 40 0 IGABRM COC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)C1=O ZINC000408542733 555790691 /nfs/dbraw/zinc/79/06/91/555790691.db2.gz KUMKMBIOSPRSNI-CAOOACKPSA-N -1 0 440.433 3.190 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000408589611 555941491 /nfs/dbraw/zinc/94/14/91/555941491.db2.gz FCIYNORLRYKQEM-LZYBPNLTSA-N -1 0 448.834 3.434 40 0 IGABRM O=C([O-])CC[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000408604760 555975092 /nfs/dbraw/zinc/97/50/92/555975092.db2.gz DZWMWWKZXZZQPR-IBGZPJMESA-N -1 0 440.924 3.392 40 0 IGABRM COc1cc(OC)cc(C(=O)N2CCN([C@@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)c1 ZINC000408610706 555980725 /nfs/dbraw/zinc/98/07/25/555980725.db2.gz RQGSZTASCUBIHP-NRFANRHFSA-N -1 0 430.476 3.207 40 0 IGABRM CC(C)[C@H](NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005706589 556063571 /nfs/dbraw/zinc/06/35/71/556063571.db2.gz RTEFHCPDQQIYHA-UXHICEINSA-N -1 0 444.553 3.440 40 0 IGABRM CCN(CC)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1 ZINC000013679223 556555780 /nfs/dbraw/zinc/55/57/80/556555780.db2.gz XCLSHRCOVYRSPQ-UHFFFAOYSA-N -1 0 447.557 3.116 40 0 IGABRM C=CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)c4cccc(F)c4)[n-]n3c(=O)c2C1 ZINC000019015115 556692091 /nfs/dbraw/zinc/69/20/91/556692091.db2.gz GOAUNCGDBAISJW-FQEVSTJZSA-N -1 0 449.486 3.012 40 0 IGABRM CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2n[nH]c(=O)[n-]2)C1 ZINC000019448831 556758526 /nfs/dbraw/zinc/75/85/26/556758526.db2.gz KSWJHAHWJCVYKI-RUZDIDTESA-N -1 0 447.539 3.167 40 0 IGABRM CCOC(=O)c1ccc(NC(=O)CSCc2nc([N-]c3nc(C)cc(C)n3)no2)cc1 ZINC000019819646 556923149 /nfs/dbraw/zinc/92/31/49/556923149.db2.gz JVQWRFVPUCUISA-UHFFFAOYSA-N -1 0 442.501 3.269 40 0 IGABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)[O-])cc3)C2=O)cc1C ZINC000409154418 556979095 /nfs/dbraw/zinc/97/90/95/556979095.db2.gz AKRWFWULUSPPCP-VCHYOVAHSA-N -1 0 440.477 3.442 40 0 IGABRM Nn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nnc1-c1ccc(Cl)cc1Cl ZINC000409156786 556979903 /nfs/dbraw/zinc/97/99/03/556979903.db2.gz PBDKORRZPXELNK-UHFFFAOYSA-N -1 0 438.296 3.395 40 0 IGABRM Cc1cc(C(=O)[O-])ccc1NC(=S)NC(=O)c1cccc(I)c1 ZINC000020151777 556991730 /nfs/dbraw/zinc/99/17/30/556991730.db2.gz LDIAJNLLYZVBRU-UHFFFAOYSA-N -1 0 440.262 3.425 40 0 IGABRM CCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O ZINC000409236531 557018513 /nfs/dbraw/zinc/01/85/13/557018513.db2.gz RTGHWAARBAQURR-KPKJPENVSA-N -1 0 430.276 3.367 40 0 IGABRM COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409248551 557029450 /nfs/dbraw/zinc/02/94/50/557029450.db2.gz HEJMGBKWMFLFEO-LZYBPNLTSA-N -1 0 430.844 3.213 40 0 IGABRM CC[C@@H](C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C(C)C)CC3 ZINC000100234770 557253589 /nfs/dbraw/zinc/25/35/89/557253589.db2.gz LXFPBZRCPCFRKP-BEFAXECRSA-N -1 0 427.549 3.075 40 0 IGABRM CC[C@H](C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C(C)C)CC3 ZINC000100234776 557253703 /nfs/dbraw/zinc/25/37/03/557253703.db2.gz LXFPBZRCPCFRKP-KXBFYZLASA-N -1 0 427.549 3.075 40 0 IGABRM CCN1C[C@H](c2cc(=O)n3[n-]cc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3n2)CC1=O ZINC000100666404 557269062 /nfs/dbraw/zinc/26/90/62/557269062.db2.gz XRDSSAWPABPPHM-LLVKDONJSA-N -1 0 433.390 3.042 40 0 IGABRM CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@H]1[C@H]1C(=O)N(CCO)C(=O)[C@H]13 ZINC000105366216 557331362 /nfs/dbraw/zinc/33/13/62/557331362.db2.gz OIKFDHXDOGJMOI-YIPQXEEXSA-N -1 0 443.584 3.490 40 0 IGABRM O=S(=O)([N-]c1cccc(Br)c1)c1ccn(S(=O)(=O)c2ccccc2)c1 ZINC000013585714 557355864 /nfs/dbraw/zinc/35/58/64/557355864.db2.gz XAHIXBGMLXNMBX-UHFFFAOYSA-N -1 0 441.328 3.288 40 0 IGABRM COc1ccccc1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000222748725 557382422 /nfs/dbraw/zinc/38/24/22/557382422.db2.gz HXMRXLNOKALMJJ-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM COc1ccc(C(=O)OC(C)C)cc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 ZINC000223789841 557513618 /nfs/dbraw/zinc/51/36/18/557513618.db2.gz AREVNNYXTQIGIR-UHFFFAOYSA-N -1 0 446.525 3.496 40 0 IGABRM COC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccco2)ccc1C ZINC000223800061 557515054 /nfs/dbraw/zinc/51/50/54/557515054.db2.gz YCDJVJKXSFUSLZ-UHFFFAOYSA-N -1 0 428.466 3.105 40 0 IGABRM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2nnc(-c3ccc(OC)cc3)s2)c1 ZINC000224210668 557575653 /nfs/dbraw/zinc/57/56/53/557575653.db2.gz XTQFXQNASNKNGQ-UHFFFAOYSA-N -1 0 439.902 3.455 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2Cl)cc1Br ZINC000224876179 557661090 /nfs/dbraw/zinc/66/10/90/557661090.db2.gz VWCGSNQRQZZNJZ-UHFFFAOYSA-N -1 0 434.695 3.391 40 0 IGABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1cc2c(cc1OC)CCCC2 ZINC000224941582 557669552 /nfs/dbraw/zinc/66/95/52/557669552.db2.gz DQQQUCFCVMPTOS-UHFFFAOYSA-N -1 0 435.498 3.179 40 0 IGABRM CSc1nnc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)s1 ZINC000225581065 557746521 /nfs/dbraw/zinc/74/65/21/557746521.db2.gz VYBVFHHEKAKWJO-UHFFFAOYSA-N -1 0 430.602 3.019 40 0 IGABRM CCn1cc(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3=C(C)C)[C@@H]2C(=O)[O-])c(C(=O)NC2CCCC2)n1 ZINC000225695581 557765398 /nfs/dbraw/zinc/76/53/98/557765398.db2.gz GWOLHPRCLHZMIN-PDWMJMLSSA-N -1 0 428.533 3.207 40 0 IGABRM CCCn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)NC(C)C)cc2sc1=O ZINC000225725138 557769134 /nfs/dbraw/zinc/76/91/34/557769134.db2.gz XIALFSVZOSZLCL-UHFFFAOYSA-N -1 0 433.555 3.412 40 0 IGABRM C[C@H](CCOC(=O)CCC(=O)[O-])CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(C)O ZINC000251976371 560041254 /nfs/dbraw/zinc/04/12/54/560041254.db2.gz DQOOFQPFNNGTHL-IWSVGJIMSA-N -1 0 442.593 3.136 40 0 biogenic,in-vitro IGABRM Cc1cccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)c3ccccc3C(=O)[O-])n2)c1 ZINC000015675880 560095646 /nfs/dbraw/zinc/09/56/46/560095646.db2.gz WNDACUANOKRYJD-IBGZPJMESA-N -1 0 429.436 3.406 40 0 biogenic,in-vitro IGABRM Cc1ccc([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c(OCC(=O)[O-])c1 ZINC000257268542 568696914 /nfs/dbraw/zinc/69/69/14/568696914.db2.gz MMESAMQADFMIQD-IMSXRSKXSA-N -1 0 445.487 3.448 40 0 IGABRM Cc1ccccc1OCCC(=O)N1CCO[C@H](c2cccc([N-]c3nncs3)n2)C1 ZINC000257333134 568725771 /nfs/dbraw/zinc/72/57/71/568725771.db2.gz YAGUQRAPGYKTEM-SFHVURJKSA-N -1 0 425.514 3.354 40 0 IGABRM CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3OC)C(=O)[N-]C2=S)cc1 ZINC000009973094 569220215 /nfs/dbraw/zinc/22/02/15/569220215.db2.gz LMAMKGCJUOHFNO-MHWRWJLKSA-N -1 0 426.494 3.106 40 0 IGABRM O=C([O-])[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1 ZINC000009972751 569220277 /nfs/dbraw/zinc/22/02/77/569220277.db2.gz USWMOUXRLPPGTA-PMACEKPBSA-N -1 0 433.416 3.161 40 0 IGABRM O=S(=O)(NCC1CCC(c2ccnc([N-]c3ncccn3)n2)CC1)c1ccc(F)cc1 ZINC000072377720 569250055 /nfs/dbraw/zinc/25/00/55/569250055.db2.gz HXQRXZGFJDPVBF-UHFFFAOYSA-N -1 0 442.520 3.402 40 0 IGABRM Cc1nnc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)s1 ZINC000027986962 569405293 /nfs/dbraw/zinc/40/52/93/569405293.db2.gz LSRMALDIHZDMBN-UHFFFAOYSA-N -1 0 438.556 3.065 40 0 IGABRM Cc1nc(/C=C/C(=O)N2CCC[C@H]2c2cc([N-]c3nnc(C)s3)nc(C)n2)cs1 ZINC000585291494 569585003 /nfs/dbraw/zinc/58/50/03/569585003.db2.gz QTNWCTZXIVJLPU-MOEXGYKKSA-N -1 0 427.559 3.830 40 0 IGABRM Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c1 ZINC000022525099 524773771 /nfs/dbraw/zinc/77/37/71/524773771.db2.gz SGXLPXVVGOZARC-INIZCTEOSA-N -1 0 426.498 3.300 40 0 IGABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000408595886 555962865 /nfs/dbraw/zinc/96/28/65/555962865.db2.gz XPWWIUULIINSDE-YBFXNURJSA-N -1 0 432.432 3.405 40 0 IGABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCCn3ccnc3)ccc2Cl)cc1 ZINC000408630349 556001069 /nfs/dbraw/zinc/00/10/69/556001069.db2.gz SEBTVIUZXGEUOU-UHFFFAOYSA-N -1 0 432.933 3.466 40 0 IGABRM O=S(=O)(Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000030866726 556512523 /nfs/dbraw/zinc/51/25/23/556512523.db2.gz ALMXVVQKYIQFRJ-UHFFFAOYSA-N -1 0 437.930 3.478 40 0 IGABRM COc1cccc2[nH]c(C[C@H]3CN(C(=O)COc4ccccc4)CC[C@H]3CC(=O)[O-])nc21 ZINC000514289294 556625498 /nfs/dbraw/zinc/62/54/98/556625498.db2.gz PJEPDLLPFKEQSN-IRXDYDNUSA-N -1 0 437.496 3.132 40 0 biogenic,in-vitro IGABRM O=C([O-])[C@@H](Cc1ccc(I)cc1)NC(=O)OCc1ccccc1 ZINC000039957032 556630568 /nfs/dbraw/zinc/63/05/68/556630568.db2.gz RLQFURMICGBHLW-OAHLLOKOSA-N -1 0 425.222 3.213 40 0 IGABRM COc1cc([C@H]2[C@@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)ccc1OC(C)C ZINC000017142546 556669630 /nfs/dbraw/zinc/66/96/30/556669630.db2.gz BHFCGKVIJBLYJA-SFTDATJTSA-N -1 0 429.469 3.495 40 0 IGABRM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(CC)cc3)cc2)s1 ZINC000054360562 556730507 /nfs/dbraw/zinc/73/05/07/556730507.db2.gz ZGJIBXOAOOZLPE-UHFFFAOYSA-N -1 0 446.554 3.481 40 0 IGABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)cc2)n1 ZINC000020049905 556974559 /nfs/dbraw/zinc/97/45/59/556974559.db2.gz PYQUCBJAAQOTFO-OAHLLOKOSA-N -1 0 444.488 3.439 40 0 IGABRM O=C1N[C@@H](c2ccccc2OC(F)F)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000036398772 556976662 /nfs/dbraw/zinc/97/66/62/556976662.db2.gz WOPTXHNOWJOMAX-MKBNYLNASA-N -1 0 436.358 3.453 40 0 IGABRM Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])cc2)C1=O ZINC000409160083 556977885 /nfs/dbraw/zinc/97/78/85/556977885.db2.gz XIPRMIWSOCAFDN-LICLKQGHSA-N -1 0 440.477 3.442 40 0 IGABRM Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(=O)[O-])C1=O ZINC000409167753 556982635 /nfs/dbraw/zinc/98/26/35/556982635.db2.gz JQAPSULWJQDHFY-LICLKQGHSA-N -1 0 440.477 3.442 40 0 IGABRM O=C([O-])Cc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 ZINC000020151780 556991742 /nfs/dbraw/zinc/99/17/42/556991742.db2.gz QUGWTGQSUSSIQW-UHFFFAOYSA-N -1 0 440.262 3.045 40 0 IGABRM CC[C@H]1Oc2ccc(S(=O)(=O)[N-]C(=O)Cc3c(Cl)cccc3Cl)cc2NC1=O ZINC000585281426 557220968 /nfs/dbraw/zinc/22/09/68/557220968.db2.gz JDAXZBHXONTURF-OAHLLOKOSA-N -1 0 443.308 3.151 40 0 IGABRM CCOc1ccc(N2C(=O)C[C@H](c3c(C)[n-]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000100068941 557239577 /nfs/dbraw/zinc/23/95/77/557239577.db2.gz MIJDCDKDNNCQOD-MRXNPFEDSA-N -1 0 432.436 3.473 40 0 IGABRM O=C(C1CCC1)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(Cc1cccnc1)CC3 ZINC000100233792 557250876 /nfs/dbraw/zinc/25/08/76/557250876.db2.gz GUBOVYAFAHRIHK-JOCHJYFZSA-N -1 0 446.555 3.242 40 0 IGABRM CCc1cc(=O)n2[n-]c([C@@H]3CCCN3C(=O)c3cc(OC)c(OC)c(OC)c3)cc2n1 ZINC000100723874 557271322 /nfs/dbraw/zinc/27/13/22/557271322.db2.gz CBQCOKYOCZJHCW-INIZCTEOSA-N -1 0 426.473 3.000 40 0 IGABRM O=C([O-])c1ccccc1NC=Cc1nnnn1-c1ccc(I)cc1 ZINC000101003883 557281137 /nfs/dbraw/zinc/28/11/37/557281137.db2.gz LIYAZEYIUNZEAA-MDZDMXLPSA-N -1 0 433.209 3.048 40 0 IGABRM Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c1 ZINC000111892449 557368734 /nfs/dbraw/zinc/36/87/34/557368734.db2.gz PONKPSIVZFDZPI-UHFFFAOYSA-N -1 0 426.498 3.220 40 0 IGABRM COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000014006259 557418020 /nfs/dbraw/zinc/41/80/20/557418020.db2.gz KLIOUOCQGSOBHP-CYBMUJFWSA-N -1 0 433.511 3.359 40 0 IGABRM COc1cccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 ZINC000223170115 557441286 /nfs/dbraw/zinc/44/12/86/557441286.db2.gz BYDIALLTYCJEPG-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@H](C)COc3ccccc3C)s2)c1 ZINC000224374747 557599133 /nfs/dbraw/zinc/59/91/33/557599133.db2.gz LTBUDJWNUWEBRT-OAHLLOKOSA-N -1 0 446.554 3.153 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)c(C)c2)cc1C ZINC000224648615 557635895 /nfs/dbraw/zinc/63/58/95/557635895.db2.gz HHDMZTBFRRPGCH-UHFFFAOYSA-N -1 0 428.304 3.354 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCOc3ccc(C)cc3C)s2)cc1 ZINC000225171152 557695848 /nfs/dbraw/zinc/69/58/48/557695848.db2.gz NYLPUFKCAZYLMU-UHFFFAOYSA-N -1 0 446.554 3.073 40 0 IGABRM COCc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 ZINC000225188864 557697789 /nfs/dbraw/zinc/69/77/89/557697789.db2.gz CSOPFERUGMTZNI-UHFFFAOYSA-N -1 0 438.918 3.391 40 0 IGABRM CCOC(=O)c1cnc(NC(=S)N[C@@H](CC(=O)[O-])c2ccc(SC)cc2)nc1C ZINC000225225871 557702424 /nfs/dbraw/zinc/70/24/24/557702424.db2.gz QDOSXRVGKGZOAS-HNNXBMFYSA-N -1 0 434.543 3.186 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCSC2CCCCC2)s1)c1ccccc1 ZINC000225571624 557744624 /nfs/dbraw/zinc/74/46/24/557744624.db2.gz ASWROZOAUMKOIQ-UHFFFAOYSA-N -1 0 426.589 3.135 40 0 IGABRM C[C@H](CCOC(=O)CCC(=O)[O-])CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H](O)[C@]2(C)O ZINC000251976379 560041368 /nfs/dbraw/zinc/04/13/68/560041368.db2.gz DQOOFQPFNNGTHL-SXQOXSLASA-N -1 0 442.593 3.136 40 0 biogenic,in-vitro IGABRM Cc1ccc(OCC(=O)[O-])c([C@H]2C[C@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1 ZINC000257306684 568714130 /nfs/dbraw/zinc/71/41/30/568714130.db2.gz SVIOVMKHQDQUOR-YZUZCNPQSA-N -1 0 445.487 3.448 40 0 IGABRM COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccccn1 ZINC000257329254 568723881 /nfs/dbraw/zinc/72/38/81/568723881.db2.gz XJCGOQSTXNRZIX-UHFFFAOYSA-N -1 0 432.885 3.441 40 0 IGABRM Cn1cc(NC(=O)CCCNC(=O)OCC2c3ccccc3-c3ccccc32)nc1C(=O)[O-] ZINC000263618614 568737427 /nfs/dbraw/zinc/73/74/27/568737427.db2.gz UQJKRDZJQVVCEX-UHFFFAOYSA-N -1 0 448.479 3.376 40 0 IGABRM Cc1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)cc1 ZINC000328979187 568808342 /nfs/dbraw/zinc/80/83/42/568808342.db2.gz GEDDBZLHTKWRPO-UHFFFAOYSA-N -1 0 432.402 3.303 40 0 IGABRM O=C([O-])CNc1nc(Nc2ccc(F)cc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329049018 568810304 /nfs/dbraw/zinc/81/03/04/568810304.db2.gz ULTBJWKPLWAZFK-UHFFFAOYSA-N -1 0 440.328 3.404 40 0 IGABRM Cc1cc(=O)oc2cc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)CCCC(=O)[O-])ccc12 ZINC000004545916 569155353 /nfs/dbraw/zinc/15/53/53/569155353.db2.gz OTPFOMJAYSBYOD-LJQANCHMSA-N -1 0 436.464 3.022 40 0 IGABRM Cc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)[O-] ZINC000009973957 569220339 /nfs/dbraw/zinc/22/03/39/569220339.db2.gz WOVLOQICMRNNMF-NHCUHLMSSA-N -1 0 447.443 3.469 40 0 IGABRM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C2=O)c1 ZINC000033553150 569244585 /nfs/dbraw/zinc/24/45/85/569244585.db2.gz RABMKWNTFZOMPF-VCHYOVAHSA-N -1 0 432.436 3.032 40 0 IGABRM COc1cc(/C=C2/NC(=O)[N-]C2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000033666061 569245614 /nfs/dbraw/zinc/24/56/14/569245614.db2.gz QFCJDSDUYWNTOR-CPNJWEJPSA-N -1 0 435.480 3.081 40 0 IGABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)o1 ZINC000033760673 569246590 /nfs/dbraw/zinc/24/65/90/569246590.db2.gz JPRNKHRANSGLNO-YBEGLDIGSA-N -1 0 436.376 3.117 40 0 IGABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)o1 ZINC000107982542 569251912 /nfs/dbraw/zinc/25/19/12/569251912.db2.gz TYJGTPAAWAVQDQ-YBEGLDIGSA-N -1 0 436.376 3.117 40 0 IGABRM CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000022508919 521925484 /nfs/dbraw/zinc/92/54/84/521925484.db2.gz KEXJMZFEPJSIMN-OAHLLOKOSA-N -1 0 426.498 3.246 40 0 IGABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 ZINC000035897814 526336490 /nfs/dbraw/zinc/33/64/90/526336490.db2.gz QUFHQSMIKAABJB-AWBCAMRRSA-N -1 0 426.494 3.221 40 0 IGABRM O=C([O-])[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002560909 555787623 /nfs/dbraw/zinc/78/76/23/555787623.db2.gz VRAQFWSWKRNOGU-FGZHOGPDSA-N -1 0 434.492 3.476 40 0 IGABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1cccc2ccccc21 ZINC000408590160 555947394 /nfs/dbraw/zinc/94/73/94/555947394.db2.gz GJHNGAXDIIXBAW-YBFXNURJSA-N -1 0 432.432 3.405 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000408593076 555954528 /nfs/dbraw/zinc/95/45/28/555954528.db2.gz OUURPYSQOOLHEX-LZYBPNLTSA-N -1 0 448.834 3.434 40 0 IGABRM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc(C(=O)OC)c1 ZINC000408615662 555986789 /nfs/dbraw/zinc/98/67/89/555986789.db2.gz BWHIZWNOYCRQHB-UHFFFAOYSA-N -1 0 448.280 3.376 40 0 IGABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(I)c1OC ZINC000408632023 556003992 /nfs/dbraw/zinc/00/39/92/556003992.db2.gz AMXYHKIMXWEBLU-WDZFZDKYSA-N -1 0 448.238 3.218 40 0 IGABRM Cc1ccc2[nH]c(C[C@H]3CN(S(=O)(=O)c4ccccc4)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514289591 556623953 /nfs/dbraw/zinc/62/39/53/556623953.db2.gz VZDUXFWABYIYMJ-IRXDYDNUSA-N -1 0 427.526 3.216 40 0 biogenic,in-vitro IGABRM Cn1cc(-c2ccncc2)c([C@H]2CCCCN2C(=O)c2ccccc2[N-]S(C)(=O)=O)n1 ZINC000019290093 556729865 /nfs/dbraw/zinc/72/98/65/556729865.db2.gz QGQRHYYREMMZAB-HXUWFJFHSA-N -1 0 439.541 3.221 40 0 IGABRM COc1cccc(C(=O)N2CCC[C@]2(C[C@H]2CC(c3ccc(F)cc3)=NO2)C(=O)[O-])c1 ZINC000019564457 556805411 /nfs/dbraw/zinc/80/54/11/556805411.db2.gz LLTLGKFZUYSKMR-XXBNENTESA-N -1 0 426.444 3.477 40 0 IGABRM COc1ccc([C@H]2N=C(SCC(=O)[O-])NC(C)=C2C(=O)Nc2ccccc2)c(OC)c1 ZINC000408990873 556911445 /nfs/dbraw/zinc/91/14/45/556911445.db2.gz OQZQQKMUQXJASX-HXUWFJFHSA-N -1 0 441.509 3.435 40 0 IGABRM Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)[O-])C2=O)c1C ZINC000409360743 557086905 /nfs/dbraw/zinc/08/69/05/557086905.db2.gz CAPSETVTFWIPKM-VCHYOVAHSA-N -1 0 440.477 3.442 40 0 IGABRM O=C([O-])[C@@H](c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc21)[NH+]1CCCCC1 ZINC000105689826 557145025 /nfs/dbraw/zinc/14/50/25/557145025.db2.gz GEFJTHNVEMKIAF-TWOQFEAHSA-N -1 0 425.485 3.385 40 0 IGABRM CCOc1cc(/C=N/NC(=O)c2ccc(F)cc2)cc(Br)c1OCC(=O)[O-] ZINC000008812429 557202119 /nfs/dbraw/zinc/20/21/19/557202119.db2.gz ZBORUMZUBSFYGF-ZVBGSRNCSA-N -1 0 439.237 3.214 40 0 IGABRM CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1cc(=O)n2[n-]c(C3CCOCC3)cc2n1 ZINC000100730011 557272243 /nfs/dbraw/zinc/27/22/43/557272243.db2.gz DXFDCJIXQMWJAH-QFIPXVFZSA-N -1 0 438.484 3.185 40 0 IGABRM CC1(C)CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NC[C@H]3CCCO3)ccc2O1 ZINC000223667104 557499416 /nfs/dbraw/zinc/49/94/16/557499416.db2.gz VVWMHERBAAZBQC-QGZVFWFLSA-N -1 0 444.553 3.500 40 0 IGABRM COc1ccc(C(=O)OC(C)C)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O ZINC000223848709 557520585 /nfs/dbraw/zinc/52/05/85/557520585.db2.gz YGZLPMBETZJXOU-UHFFFAOYSA-N -1 0 446.525 3.360 40 0 IGABRM COc1cccc(OCCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)c1 ZINC000223932675 557530799 /nfs/dbraw/zinc/53/07/99/557530799.db2.gz FZCHFTVWXBYMQF-UHFFFAOYSA-N -1 0 426.494 3.305 40 0 IGABRM CCOC(=O)c1ccc(C)c([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1 ZINC000224350253 557596154 /nfs/dbraw/zinc/59/61/54/557596154.db2.gz UATSINDGKLQKJN-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 ZINC000224542604 557619201 /nfs/dbraw/zinc/61/92/01/557619201.db2.gz PTHQHWJSCXTMMI-NRFANRHFSA-N -1 0 440.477 3.275 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)c(C)c2)cc1F ZINC000225108918 557688529 /nfs/dbraw/zinc/68/85/29/557688529.db2.gz WMQISYYDGLGMKP-UHFFFAOYSA-N -1 0 432.267 3.185 40 0 IGABRM Cc1cc(O[C@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)c2c3c(c(=O)oc2c1)CCC3 ZINC000101251475 557720177 /nfs/dbraw/zinc/72/01/77/557720177.db2.gz QRKDAQJBVGQZCO-OAGGEKHMSA-N -1 0 427.497 3.365 40 0 IGABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N[C@@H](C)CC)ccc21 ZINC000225485383 557728515 /nfs/dbraw/zinc/72/85/15/557728515.db2.gz GPAPLNOCVDTICV-HNNXBMFYSA-N -1 0 429.542 3.315 40 0 IGABRM Cc1ccc(-c2nnc([N-]S(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)s2)cc1 ZINC000225606937 557750602 /nfs/dbraw/zinc/75/06/02/557750602.db2.gz QROWLDCVZHNBTA-UHFFFAOYSA-N -1 0 438.560 3.150 40 0 IGABRM CCn1cc(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3=C(C)C)[C@@H]2C(=O)[O-])c(C(=O)NCc2ccco2)n1 ZINC000225688652 557763904 /nfs/dbraw/zinc/76/39/04/557763904.db2.gz HGEZERJUKQNCAJ-PDWMJMLSSA-N -1 0 440.500 3.058 40 0 IGABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(Br)c(Cl)c2)s1 ZINC000225858445 557785984 /nfs/dbraw/zinc/78/59/84/557785984.db2.gz JORMLMQKPFMYDE-UHFFFAOYSA-N -1 0 425.717 3.103 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCCOC2CCCCC2)s1 ZINC000225879237 557788215 /nfs/dbraw/zinc/78/82/15/557788215.db2.gz ZDTCZMMVQVTYCR-UHFFFAOYSA-N -1 0 438.575 3.117 40 0 IGABRM CC(C)(C)OC(=O)N1CCC([C@@](O)(Cn2cc(C(=O)[O-])ccc2=O)c2ccccc2)CC1 ZINC000257294343 568708766 /nfs/dbraw/zinc/70/87/66/568708766.db2.gz QTRNKCYWWLCERK-XMMPIXPASA-N -1 0 442.512 3.081 40 0 IGABRM O=C([O-])CNc1nc(NCCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329038612 568810126 /nfs/dbraw/zinc/81/01/26/568810126.db2.gz RTDJYZTVLYATON-UHFFFAOYSA-N -1 0 432.402 3.037 40 0 IGABRM O=C([O-])[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1 ZINC000009972752 569220241 /nfs/dbraw/zinc/22/02/41/569220241.db2.gz USWMOUXRLPPGTA-UXHICEINSA-N -1 0 433.416 3.161 40 0 IGABRM CSc1ccc(C2=NN(C(C)=O)[C@@H](N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])C2)cc1 ZINC000008893054 569292102 /nfs/dbraw/zinc/29/21/02/569292102.db2.gz TZQYOCKPKRPKKM-FGZHOGPDSA-N -1 0 436.537 3.458 40 0 IGABRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)Cc1ccccc1 ZINC000016478590 526348095 /nfs/dbraw/zinc/34/80/95/526348095.db2.gz RKZUAQDJDATRST-UHFFFAOYSA-N -1 0 440.262 3.045 40 0 IGABRM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001579841 555703999 /nfs/dbraw/zinc/70/39/99/555703999.db2.gz OFRAUBNHWUYJIM-NHCUHLMSSA-N -1 0 437.496 3.231 40 0 IGABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000014224224 556393733 /nfs/dbraw/zinc/39/37/33/556393733.db2.gz LELUWKXBRORLKH-UHFFFAOYSA-N -1 0 436.486 3.436 40 0 IGABRM CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)c([O-])c(Br)c1 ZINC000100622398 556633703 /nfs/dbraw/zinc/63/37/03/556633703.db2.gz NUEQJWIHUBPGBF-LLVKDONJSA-N -1 0 434.084 3.108 40 0 IGABRM O=C([O-])[C@H](Cc1ccccc1)n1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O ZINC000040391467 556637883 /nfs/dbraw/zinc/63/78/83/556637883.db2.gz NBUDAHXEIXIRNG-IBGZPJMESA-N -1 0 429.411 3.114 40 0 IGABRM O=C([O-])[C@@H](Cc1ccccc1)n1ccc2c(nnc3c(-c4ccc(F)cc4)cnn32)c1=O ZINC000040391470 556637985 /nfs/dbraw/zinc/63/79/85/556637985.db2.gz NBUDAHXEIXIRNG-LJQANCHMSA-N -1 0 429.411 3.114 40 0 IGABRM CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000044948333 556683820 /nfs/dbraw/zinc/68/38/20/556683820.db2.gz IKKWWVVEJIBWFE-UHFFFAOYSA-N -1 0 426.498 3.166 40 0 IGABRM Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1 ZINC000409019061 556923757 /nfs/dbraw/zinc/92/37/57/556923757.db2.gz OTDHPMCTIUWTDU-XDHOZWIPSA-N -1 0 445.431 3.485 40 0 IGABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 ZINC000409170241 556980734 /nfs/dbraw/zinc/98/07/34/556980734.db2.gz TXOIWRNKKIYASI-LZYBPNLTSA-N -1 0 446.868 3.478 40 0 IGABRM CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000409188667 556988704 /nfs/dbraw/zinc/98/87/04/556988704.db2.gz JJJGTZBXSGILPO-OQLLNIDSSA-N -1 0 431.242 3.249 40 0 IGABRM CCOc1ccc(C(=O)NC(=S)Nc2ccc(O)c(C(=O)[O-])c2)cc1Br ZINC000020152977 556992667 /nfs/dbraw/zinc/99/26/67/556992667.db2.gz ZIHNYNOKUVUXAZ-UHFFFAOYSA-N -1 0 439.287 3.378 40 0 IGABRM COc1c(C)cc(Br)cc1C(=O)NC(=S)NCc1ccc(C(=O)[O-])cc1 ZINC000020153411 556992914 /nfs/dbraw/zinc/99/29/14/556992914.db2.gz JVDQKWXXQLTZIK-UHFFFAOYSA-N -1 0 437.315 3.269 40 0 IGABRM O=C([O-])[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000079033733 557010870 /nfs/dbraw/zinc/01/08/70/557010870.db2.gz VRAQFWSWKRNOGU-YADHBBJMSA-N -1 0 434.492 3.476 40 0 IGABRM COc1ccccc1N1C(=O)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-] ZINC000409287376 557050989 /nfs/dbraw/zinc/05/09/89/557050989.db2.gz UOKYTFLQGNSLMY-SFTDATJTSA-N -1 0 445.427 3.020 40 0 IGABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1 ZINC000216455978 557147108 /nfs/dbraw/zinc/14/71/08/557147108.db2.gz KJQYAKQIXJBZKZ-OAHLLOKOSA-N -1 0 445.541 3.151 40 0 IGABRM COc1ccc(CCNS(=O)(=O)c2cc(C(=O)[O-])ccc2NC2CCCC2)cc1OC ZINC000217489530 557169832 /nfs/dbraw/zinc/16/98/32/557169832.db2.gz RQAMKWSGSLGEFO-UHFFFAOYSA-N -1 0 448.541 3.278 40 0 IGABRM Cc1cc2c(cc1S(=O)(=O)[N-]C(=O)c1cc3c(s1)CCC3)O[C@H](C(C)C)C(=O)N2 ZINC000585281923 557220126 /nfs/dbraw/zinc/22/01/26/557220126.db2.gz UIUKMOWLNHHDMP-GOSISDBHSA-N -1 0 434.539 3.019 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@H]4CCCCN4Cc4ccc(F)cc4F)[n-]n3c(=O)c2C1 ZINC000100243136 557255437 /nfs/dbraw/zinc/25/54/37/557255437.db2.gz IEUVOWKXNFZCNI-OAQYLSRUSA-N -1 0 441.482 3.345 40 0 IGABRM COc1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c(OC)c1 ZINC000105852581 557332850 /nfs/dbraw/zinc/33/28/50/557332850.db2.gz KKVJAIRFBXFUFI-UHFFFAOYSA-N -1 0 432.523 3.496 40 0 IGABRM O=S(=O)([N-]c1ccc(Br)cc1)c1ccn(S(=O)(=O)c2ccccc2)c1 ZINC000013585716 557355759 /nfs/dbraw/zinc/35/57/59/557355759.db2.gz VWSBNLDZUMNUMH-UHFFFAOYSA-N -1 0 441.328 3.288 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@@H](C)CCc3ccccc3)s2)c1 ZINC000222635912 557366502 /nfs/dbraw/zinc/36/65/02/557366502.db2.gz YROUCAAWADSYKV-HNNXBMFYSA-N -1 0 430.555 3.398 40 0 IGABRM COc1ccc(Cl)cc1N(CC(=O)[O-])S(=O)(=O)c1ccc(Br)cc1 ZINC000113893174 557378861 /nfs/dbraw/zinc/37/88/61/557378861.db2.gz WKJJXEJHBMRSKY-UHFFFAOYSA-N -1 0 434.695 3.391 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCCc3cccc(C)c3)s2)cc1 ZINC000223088845 557429734 /nfs/dbraw/zinc/42/97/34/557429734.db2.gz DYJBBDCRYQPLHN-UHFFFAOYSA-N -1 0 430.555 3.318 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@@H](C)CCc3ccccc3)s2)cc1 ZINC000223499890 557479766 /nfs/dbraw/zinc/47/97/66/557479766.db2.gz GDUXXSXDYHGKTI-HNNXBMFYSA-N -1 0 430.555 3.398 40 0 IGABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O ZINC000223847171 557520018 /nfs/dbraw/zinc/52/00/18/557520018.db2.gz CKOGIKIZWSFBOU-UHFFFAOYSA-N -1 0 429.542 3.316 40 0 IGABRM CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000223938799 557531345 /nfs/dbraw/zinc/53/13/45/557531345.db2.gz YDAWTQUARQMWKX-HNNXBMFYSA-N -1 0 441.553 3.315 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc3c(c2)OCCO3)c(Cl)c1Cl ZINC000224626045 557632585 /nfs/dbraw/zinc/63/25/85/557632585.db2.gz WSNSAGIHJDPSQD-UHFFFAOYSA-N -1 0 448.280 3.053 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)cc2F)cc1C ZINC000224654995 557636725 /nfs/dbraw/zinc/63/67/25/557636725.db2.gz ZCVZHUHAZYOUFR-UHFFFAOYSA-N -1 0 432.267 3.185 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2c(C)cccc2C)cc1Br ZINC000224874722 557660986 /nfs/dbraw/zinc/66/09/86/557660986.db2.gz WAQBUTUDTUUTGZ-UHFFFAOYSA-N -1 0 428.304 3.354 40 0 IGABRM CCCSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)s1 ZINC000224983616 557674255 /nfs/dbraw/zinc/67/42/55/557674255.db2.gz DVOANWFEPFYFOD-UHFFFAOYSA-N -1 0 442.588 3.086 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCSC3CCCC3)s2)c1 ZINC000225063214 557684357 /nfs/dbraw/zinc/68/43/57/557684357.db2.gz HNNCAJHWADJVPK-UHFFFAOYSA-N -1 0 426.589 3.053 40 0 IGABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CCSCc2cccc(Cl)c2)s1 ZINC000225064729 557684645 /nfs/dbraw/zinc/68/46/45/557684645.db2.gz PYWZNMZBIYIVMF-UHFFFAOYSA-N -1 0 449.023 3.388 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCc2ccc(Cl)cc2)s1 ZINC000225096961 557687484 /nfs/dbraw/zinc/68/74/84/557687484.db2.gz FYACMQGATQJBJI-UHFFFAOYSA-N -1 0 436.946 3.273 40 0 IGABRM CCc1ccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000225166949 557695237 /nfs/dbraw/zinc/69/52/37/557695237.db2.gz RSHAUVLSAXQEOP-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCSC2CCCCC2)s1 ZINC000225216259 557701195 /nfs/dbraw/zinc/70/11/95/557701195.db2.gz VQPPTLNSKOATRD-UHFFFAOYSA-N -1 0 440.616 3.443 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCSCc2ccccc2)s1)c1ccccc1 ZINC000225370360 557715265 /nfs/dbraw/zinc/71/52/65/557715265.db2.gz LFBNQBNIFGYWEE-UHFFFAOYSA-N -1 0 434.568 3.002 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]C34CC5CC(CC(C5)C3)C4)s2)cc1 ZINC000225427330 557722109 /nfs/dbraw/zinc/72/21/09/557722109.db2.gz NZQUOHQGLVKWTB-UHFFFAOYSA-N -1 0 432.571 3.346 40 0 IGABRM Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)NC3CCCCC3)cc2sc1=O ZINC000225674687 557761035 /nfs/dbraw/zinc/76/10/35/557761035.db2.gz GJPKQZIKTVSDHG-UHFFFAOYSA-N -1 0 445.566 3.463 40 0 IGABRM Cc1nc([N-]S(C)(=O)=O)sc1C(=O)N1c2ccc(Br)cc2C[C@@H]1C ZINC000225875844 557787908 /nfs/dbraw/zinc/78/79/08/557787908.db2.gz IIACJMXSFOXWDW-QMMMGPOBSA-N -1 0 430.349 3.177 40 0 IGABRM CSCC[C@@H](NC(=O)COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1C)C(=O)[O-] ZINC000256028176 568663075 /nfs/dbraw/zinc/66/30/75/568663075.db2.gz XQPQJWBLLKZZRZ-QUCCMNQESA-N -1 0 443.521 3.151 40 0 IGABRM O=C(COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000256027895 568663192 /nfs/dbraw/zinc/66/31/92/568663192.db2.gz IUOYESFHKVWOSA-DHIUTWEWSA-N -1 0 445.471 3.332 40 0 IGABRM COc1cc(C(=O)[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1OC(F)F ZINC000257203205 568666648 /nfs/dbraw/zinc/66/66/48/568666648.db2.gz APBCGGYOSSFYDQ-UHFFFAOYSA-N -1 0 425.331 3.434 40 0 IGABRM COCc1ccc(OC)c(CN2CCO[C@H](c3cccc([N-]c4nncs4)n3)C2)c1 ZINC000257212817 568671049 /nfs/dbraw/zinc/67/10/49/568671049.db2.gz CFBPHFAWQDUVPP-IBGZPJMESA-N -1 0 427.530 3.405 40 0 IGABRM C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261364376 569174502 /nfs/dbraw/zinc/17/45/02/569174502.db2.gz LDMNQOUVLIDBCZ-FQEVSTJZSA-O -1 0 435.485 3.026 40 0 IGABRM CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[nH]c(=O)c32)cc1 ZINC000253569991 569208852 /nfs/dbraw/zinc/20/88/52/569208852.db2.gz NANBQBIUWYNYBP-CJNGLKHVSA-N -1 0 425.489 3.024 40 0 IGABRM COc1cc(N2CCCCC2)c(OC)cc1/C=C1\C(=O)[N-]C(=O)N(C2CCCC2)C1=O ZINC000007495370 569218691 /nfs/dbraw/zinc/21/86/91/569218691.db2.gz KFNZYHFJEWYGDU-SFQUDFHCSA-N -1 0 427.501 3.099 40 0 IGABRM Cc1ccc(N2C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C(=O)[N-]C2=S)c(C)c1 ZINC000033552313 569244436 /nfs/dbraw/zinc/24/44/36/569244436.db2.gz NDYCHJCNZVOUTL-LICLKQGHSA-N -1 0 432.505 3.415 40 0 IGABRM COC[C@]1(C(=O)[O-])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218231508 569456872 /nfs/dbraw/zinc/45/68/72/569456872.db2.gz PJMDWCXVTCHQIS-AOIWGVFYSA-N -1 0 439.327 3.415 40 0 IGABRM O=S(=O)([O-])c1ccc(NN=c2cc(-c3ccncc3)nc(NC3CCCC3)[nH]2)cc1 ZINC000329008960 569584179 /nfs/dbraw/zinc/58/41/79/569584179.db2.gz LTHCSODBRJMCKK-UHFFFAOYSA-N -1 0 426.502 3.579 40 0 IGABRM CCOC(=O)[C@@H]1CCCN(c2ccc(NC(=O)c3snc4c3[n-]c(C)nc4=O)cc2)C1 ZINC000013150613 132345954 /nfs/dbraw/zinc/34/59/54/132345954.db2.gz SOMRSGZDUWXXCH-CYBMUJFWSA-N -1 0 441.513 3.132 40 0 IGABRM CC(C)C[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000017058420 519242918 /nfs/dbraw/zinc/24/29/18/519242918.db2.gz MHLJSXLZCZTUQI-NEWSRXKRSA-N -1 0 446.548 3.469 40 0 IGABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 ZINC000017094878 526335913 /nfs/dbraw/zinc/33/59/13/526335913.db2.gz QUFHQSMIKAABJB-YIFBXAAPSA-N -1 0 426.494 3.221 40 0 IGABRM CC(=O)Nc1ccc(NC(=O)C(=O)Nn2c(CCC(=O)[O-])ccc2-c2ccc(C)cc2)cc1 ZINC000408560657 555902000 /nfs/dbraw/zinc/90/20/00/555902000.db2.gz DVDXPQBZCFFSPA-UHFFFAOYSA-N -1 0 448.479 3.148 40 0 IGABRM CCc1nnc(S/C(=C\c2cc(Br)c(N3CCOCC3)o2)C(=O)[O-])o1 ZINC000408632608 556006687 /nfs/dbraw/zinc/00/66/87/556006687.db2.gz RXSWNFFDOAFTNC-FLIBITNWSA-N -1 0 430.280 3.042 40 0 IGABRM COCc1nn2c(nnc3c(=O)n([C@H](C(=O)[O-])C(C)C)ccc32)c1-c1ccc(Cl)cc1 ZINC000040396158 556638643 /nfs/dbraw/zinc/63/86/43/556638643.db2.gz TXYGDWVYSIQAFJ-SFHVURJKSA-N -1 0 441.875 3.188 40 0 IGABRM CC(C)C(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)c4ccccc4)[n-]n3c(=O)c2C1 ZINC000019085920 556699566 /nfs/dbraw/zinc/69/95/66/556699566.db2.gz UQXPMTFLLVFSRV-NRFANRHFSA-N -1 0 447.539 3.343 40 0 IGABRM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409102159 556956349 /nfs/dbraw/zinc/95/63/49/556956349.db2.gz UZZJDWKJPBNFBF-GZTJUZNOSA-N -1 0 426.450 3.459 40 0 IGABRM CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OCC ZINC000409123245 556962240 /nfs/dbraw/zinc/96/22/40/556962240.db2.gz AZJMCXGURKVWHR-AWNIVKPZSA-N -1 0 430.276 3.367 40 0 IGABRM COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(C(=O)[O-])c1 ZINC000020152605 556992143 /nfs/dbraw/zinc/99/21/43/556992143.db2.gz YTGLMNKVQDEJEV-UHFFFAOYSA-N -1 0 439.287 3.297 40 0 IGABRM O=C([O-])COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccccc2)C1=O ZINC000409198320 556995509 /nfs/dbraw/zinc/99/55/09/556995509.db2.gz CIIZEMKQWDGOOV-OQLLNIDSSA-N -1 0 431.242 3.005 40 0 IGABRM Cc1nc2cc([C@@H]3CCCN3C(=O)[C@@H]3C[C@@H]3C)[n-]n2c(=O)c1CCC(=O)NC1CCCC1 ZINC000409412827 557109177 /nfs/dbraw/zinc/10/91/77/557109177.db2.gz MVDLSNFSRWTQES-QMIHWGKISA-N -1 0 439.560 3.054 40 0 IGABRM CC(=O)c1ccc(N2C(=O)C[C@@H](c3c(C)[n-]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000101983805 557127961 /nfs/dbraw/zinc/12/79/61/557127961.db2.gz YSNQOBOWKMCOLS-INIZCTEOSA-N -1 0 430.420 3.277 40 0 IGABRM CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000216347732 557143705 /nfs/dbraw/zinc/14/37/05/557143705.db2.gz CMKTTXCKNFLKJT-IBGZPJMESA-N -1 0 426.498 3.382 40 0 IGABRM Cc1[n-]n2c(nc3c(c2=O)CN(C(=O)c2ccc(C(C)C)[nH]c2=O)C3)c1-c1ccccc1 ZINC000100215432 557248227 /nfs/dbraw/zinc/24/82/27/557248227.db2.gz YGSUPMZNPWWFKG-UHFFFAOYSA-N -1 0 429.480 3.378 40 0 IGABRM CCCC(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCCC5)C4)[n-]n3c(=O)c2C1 ZINC000100234493 557253388 /nfs/dbraw/zinc/25/33/88/557253388.db2.gz JUBBTXKEBDRRIO-QGZVFWFLSA-N -1 0 439.560 3.016 40 0 IGABRM CCC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)Cc4ccccc4)[n-]n3c(=O)c2C1 ZINC000100234857 557253677 /nfs/dbraw/zinc/25/36/77/557253677.db2.gz GTEUAUGMEBLBNQ-OAQYLSRUSA-N -1 0 447.539 3.026 40 0 IGABRM COC(=O)CSc1nnc([N-]S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1 ZINC000222572479 557354148 /nfs/dbraw/zinc/35/41/48/557354148.db2.gz NVXFDVPZUVZFGS-UHFFFAOYSA-N -1 0 428.344 3.052 40 0 IGABRM CCOc1ccccc1CCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000223228520 557448703 /nfs/dbraw/zinc/44/87/03/557448703.db2.gz OVDJJIPTCTZQQL-UHFFFAOYSA-N -1 0 446.554 3.100 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2cccc(Br)c2)s1)c1ccccc1 ZINC000223329595 557459682 /nfs/dbraw/zinc/45/96/82/557459682.db2.gz DGIWYZIMCMKEDQ-UHFFFAOYSA-N -1 0 439.316 3.354 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@H](C)COc3ccccc3C)s2)cc1 ZINC000223502874 557479965 /nfs/dbraw/zinc/47/99/65/557479965.db2.gz DZIFZBPKAUTBHI-OAHLLOKOSA-N -1 0 446.554 3.153 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]Cc3ccc(OC(C)C)cc3)s2)c1 ZINC000223666846 557499454 /nfs/dbraw/zinc/49/94/54/557499454.db2.gz QODCKGTYLGDGTL-UHFFFAOYSA-N -1 0 446.554 3.365 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(C)cc3)s2)cc1N1CCCC1=O ZINC000224455175 557607948 /nfs/dbraw/zinc/60/79/48/557607948.db2.gz GAJRLECLUCLOPA-UHFFFAOYSA-N -1 0 444.538 3.450 40 0 IGABRM O=C([O-])CN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224846923 557658334 /nfs/dbraw/zinc/65/83/34/557658334.db2.gz OXNGZHZWBCONQC-UHFFFAOYSA-N -1 0 433.482 3.059 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)c(Cl)c2)cc1 ZINC000224866310 557660271 /nfs/dbraw/zinc/66/02/71/557660271.db2.gz FARUWSXOZYLHLG-UHFFFAOYSA-N -1 0 434.695 3.391 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(C)ccc2C)cc1Br ZINC000224874443 557661016 /nfs/dbraw/zinc/66/10/16/557661016.db2.gz XNBHUTHYQJBLAE-UHFFFAOYSA-N -1 0 428.304 3.354 40 0 IGABRM Cc1ccc(OC[C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000225360480 557713887 /nfs/dbraw/zinc/71/38/87/557713887.db2.gz ZXBJMLNIYDEMCP-HNNXBMFYSA-N -1 0 446.554 3.153 40 0 IGABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(Br)cc2F)s1 ZINC000225417871 557720803 /nfs/dbraw/zinc/72/08/03/557720803.db2.gz ZEUYCCMSDZNNGF-UHFFFAOYSA-N -1 0 437.316 3.225 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccccc3)s2)cc1C(=O)NC(C)C ZINC000225616514 557752897 /nfs/dbraw/zinc/75/28/97/557752897.db2.gz AUKXNQCWIZDUHS-UHFFFAOYSA-N -1 0 432.527 3.153 40 0 IGABRM Cc1nc([N-]S(C)(=O)=O)sc1C(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1 ZINC000225876551 557787954 /nfs/dbraw/zinc/78/79/54/557787954.db2.gz MTQXQMXUFKTTTF-UHFFFAOYSA-N -1 0 435.531 3.173 40 0 IGABRM CCc1cc2c(cc1O[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027880 568663224 /nfs/dbraw/zinc/66/32/24/568663224.db2.gz HXFDUUAQEGEEDQ-RYUDHWBXSA-N -1 0 430.482 3.144 40 0 IGABRM O=C([O-])CN(CCc1ccccc1)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 ZINC000257234479 568680999 /nfs/dbraw/zinc/68/09/99/568680999.db2.gz GTRARSBMIYXZET-COPCDDAFSA-N -1 0 428.504 3.313 40 0 IGABRM CC(C)CN1C(=O)C2(C[C@H]1Cc1ccc(F)cc1)CCN(C(=O)CCCC(=O)[O-])CC2 ZINC000257277656 568701142 /nfs/dbraw/zinc/70/11/42/568701142.db2.gz NYWDVRVJRGJNPV-HXUWFJFHSA-N -1 0 432.536 3.489 40 0 IGABRM Cc1cc(C)n(-c2cccc(C(=O)[N-]S(=O)(=O)c3cccc(Br)c3)c2)n1 ZINC000257292577 568707909 /nfs/dbraw/zinc/70/79/09/568707909.db2.gz QMDRERNGFCRTFK-UHFFFAOYSA-N -1 0 434.315 3.370 40 0 IGABRM CCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1ccc(OCC(=O)[O-])cc1 ZINC000261366398 568733764 /nfs/dbraw/zinc/73/37/64/568733764.db2.gz ZLORFVCBCRUXBP-FQEVSTJZSA-O -1 0 439.517 3.465 40 0 IGABRM CCOc1ccc(CC(=O)N/N=C/c2cc(Cl)c(OCC(=O)[O-])c(OCC)c2)cc1 ZINC000010476032 569224477 /nfs/dbraw/zinc/22/44/77/569224477.db2.gz HZPUXGHFFAIPKG-FSJBWODESA-N -1 0 434.876 3.294 40 0 IGABRM CCOC(=O)C1=C(C)NC(SCCC(=O)[O-])=N[C@@H]1c1cccc(Br)c1 ZINC000033797581 569246968 /nfs/dbraw/zinc/24/69/68/569246968.db2.gz AATAQRVEPIXOKP-OAHLLOKOSA-N -1 0 427.320 3.494 40 0 IGABRM CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000020456284 521210472 /nfs/dbraw/zinc/21/04/72/521210472.db2.gz NUYIQLDLKBHANF-UHFFFAOYSA-N -1 0 433.511 3.082 40 0 IGABRM CCn1cc(NC(=O)[C@@H]2[C@H]3CC[C@H](C3=C(C)C)[C@@H]2C(=O)[O-])c(C(=O)NC2CCCC2)n1 ZINC000017095972 523427818 /nfs/dbraw/zinc/42/78/18/523427818.db2.gz GWOLHPRCLHZMIN-SFUIVIKGSA-N -1 0 428.533 3.207 40 0 IGABRM C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020456612 525962468 /nfs/dbraw/zinc/96/24/68/525962468.db2.gz KKLMGQFXWCGMHI-ZDUSSCGKSA-N -1 0 432.889 3.337 40 0 IGABRM O=C([O-])c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)cc1 ZINC000035425263 526364112 /nfs/dbraw/zinc/36/41/12/526364112.db2.gz WQCKCHNKLYMUKM-IBGZPJMESA-N -1 0 435.484 3.004 40 0 biogenic,in-vitro IGABRM O=C([O-])CC[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000408604764 555974992 /nfs/dbraw/zinc/97/49/92/555974992.db2.gz DZWMWWKZXZZQPR-LJQANCHMSA-N -1 0 440.924 3.392 40 0 IGABRM CCCc1nc(SC(=Cc2cc(Br)c(N3CCOCC3)o2)C(=O)[O-])n[nH]1 ZINC000408633139 556007519 /nfs/dbraw/zinc/00/75/19/556007519.db2.gz WJKZHGOAMWKJKU-XFXZXTDPSA-N -1 0 443.323 3.167 40 0 IGABRM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c(OC)c1 ZINC000408706327 556112856 /nfs/dbraw/zinc/11/28/56/556112856.db2.gz AWSBACNOIZIQEX-UHFFFAOYSA-N -1 0 448.541 3.385 40 0 IGABRM Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000030754287 556504069 /nfs/dbraw/zinc/50/40/69/556504069.db2.gz LKGCVMRNUULXLO-INIZCTEOSA-N -1 0 426.498 3.300 40 0 IGABRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000016525332 556614068 /nfs/dbraw/zinc/61/40/68/556614068.db2.gz VMYQKCFGZJHJGM-KRWDZBQOSA-N -1 0 448.401 3.120 40 0 IGABRM CCc1ccc(NC(=O)CSC2=NC(=O)C(Cc3ccc(OC)cc3)C([O-])=N2)cc1 ZINC000000781866 556693899 /nfs/dbraw/zinc/69/38/99/556693899.db2.gz SJCQZYILJATMOV-UHFFFAOYSA-N -1 0 425.510 3.368 40 0 IGABRM CC(C)(C)C(=O)N1CCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CCN(C(=O)C(C)(C)C)C3 ZINC000019081543 556696040 /nfs/dbraw/zinc/69/60/40/556696040.db2.gz HIJGVQYWTOYTRA-QGZVFWFLSA-N -1 0 427.549 3.075 40 0 IGABRM CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)[O-])c(Nc2ccccc2)n1 ZINC000049469731 556705801 /nfs/dbraw/zinc/70/58/01/556705801.db2.gz XWNWFYSQFXZUGJ-UHFFFAOYSA-N -1 0 430.461 3.019 40 0 IGABRM COC(=O)C(=Cc1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1)C(=O)OC ZINC000409070484 556944985 /nfs/dbraw/zinc/94/49/85/556944985.db2.gz YJNMIIHIHSTMFP-UHFFFAOYSA-N -1 0 449.253 3.456 40 0 IGABRM Cc1cc2nccc([C@H]3CC[C@H](CNC(=O)c4ccccc4[N-]S(C)(=O)=O)CC3)n2n1 ZINC000257306427 557001210 /nfs/dbraw/zinc/00/12/10/557001210.db2.gz SUFWGCIVYSQMGO-QAQDUYKDSA-N -1 0 441.557 3.113 40 0 IGABRM CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000409410195 557103276 /nfs/dbraw/zinc/10/32/76/557103276.db2.gz KYGODXYCLKBRHB-UHFFFAOYSA-N -1 0 441.581 3.467 40 0 IGABRM Cc1nc2cc([C@@H]3CCCN3C(=O)[C@H]3C[C@H]3C)[n-]n2c(=O)c1CCC(=O)NC1CCCC1 ZINC000409412828 557109109 /nfs/dbraw/zinc/10/91/09/557109109.db2.gz MVDLSNFSRWTQES-WNYOCNMUSA-N -1 0 439.560 3.054 40 0 IGABRM CC[C@@H]1Oc2ccc(S(=O)(=O)[N-]C(=O)Cc3c(Cl)cccc3Cl)cc2NC1=O ZINC000585281422 557220829 /nfs/dbraw/zinc/22/08/29/557220829.db2.gz JDAXZBHXONTURF-HNNXBMFYSA-N -1 0 443.308 3.151 40 0 IGABRM COc1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1 ZINC000002456156 557225206 /nfs/dbraw/zinc/22/52/06/557225206.db2.gz ZUOBGYDVFZRRRT-UHFFFAOYSA-N -1 0 425.304 3.168 40 0 IGABRM O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000011859167 557236283 /nfs/dbraw/zinc/23/62/83/557236283.db2.gz PNXMQEFBAFLEDF-WWGRRREGSA-N -1 0 433.308 3.204 40 0 IGABRM CC(C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(Cc1cccnc1)CC3 ZINC000100233779 557250864 /nfs/dbraw/zinc/25/08/64/557250864.db2.gz CDQIOMHMTQNONM-NRFANRHFSA-N -1 0 434.544 3.098 40 0 IGABRM CCCC(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(Cc1cccnc1)CC3 ZINC000100233776 557250957 /nfs/dbraw/zinc/25/09/57/557250957.db2.gz MGDLEHUEYPWUFB-NRFANRHFSA-N -1 0 434.544 3.242 40 0 IGABRM CCCC(=O)N1CCc2c(nc3cc(C4CCN(C(=O)C(CC)CC)CC4)[n-]n3c2=O)C1 ZINC000100234472 557252959 /nfs/dbraw/zinc/25/29/59/557252959.db2.gz RJPMFDPFSIOOFX-UHFFFAOYSA-N -1 0 441.576 3.262 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)c4ccccc4C)[n-]n3c(=O)c2C1 ZINC000100242943 557254995 /nfs/dbraw/zinc/25/49/95/557254995.db2.gz HQZGYDPJQRJEJW-NRFANRHFSA-N -1 0 433.512 3.015 40 0 IGABRM CCN1C[C@@H](c2cc(=O)n3[n-]cc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3n2)CC1=O ZINC000100666406 557269116 /nfs/dbraw/zinc/26/91/16/557269116.db2.gz XRDSSAWPABPPHM-NSHDSACASA-N -1 0 433.390 3.042 40 0 IGABRM COc1ccc(-c2nnc(SCC(=O)Nc3ccc(CC(=O)[O-])cc3)o2)c(OC)c1 ZINC000013245112 557304353 /nfs/dbraw/zinc/30/43/53/557304353.db2.gz OAMIAQLDQWBYBS-UHFFFAOYSA-N -1 0 429.454 3.112 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]C(C)(C)Cc3ccccc3)s2)cc1 ZINC000222588212 557356796 /nfs/dbraw/zinc/35/67/96/557356796.db2.gz GGJLYTOSKAICQN-UHFFFAOYSA-N -1 0 430.555 3.398 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]Cc2ccc(F)cc2)s1)c1ccc(Cl)cc1 ZINC000223025641 557416999 /nfs/dbraw/zinc/41/69/99/557416999.db2.gz GBLFPXMLKMZDJK-UHFFFAOYSA-N -1 0 426.882 3.061 40 0 IGABRM CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000014153278 557423898 /nfs/dbraw/zinc/42/38/98/557423898.db2.gz YCMWSKHIJHTJPJ-UHFFFAOYSA-N -1 0 445.522 3.111 40 0 IGABRM CC(=O)N[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000104847701 557462248 /nfs/dbraw/zinc/46/22/48/557462248.db2.gz FYRZQQXVIHKJKQ-HSZRJFAPSA-N -1 0 430.504 3.464 40 0 IGABRM CCOC(=O)c1sc([N-]S(=O)(=O)c2cc3oc(=O)n(CC)c3cc2Cl)nc1C ZINC000223367494 557463564 /nfs/dbraw/zinc/46/35/64/557463564.db2.gz WJHHLVBYZKTYHO-UHFFFAOYSA-N -1 0 445.906 3.010 40 0 IGABRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1ccccc1 ZINC000016476690 557474311 /nfs/dbraw/zinc/47/43/11/557474311.db2.gz BVQSGOVZVSCIRJ-UHFFFAOYSA-N -1 0 426.235 3.116 40 0 IGABRM COC(=O)c1ccc(OC)c([N-]S(=O)(=O)c2ccc(OC)c(Br)c2)c1 ZINC000223647451 557496611 /nfs/dbraw/zinc/49/66/11/557496611.db2.gz ZULXBQXLMOSXNA-UHFFFAOYSA-N -1 0 430.276 3.054 40 0 IGABRM COC(=O)CSc1nnc([N-]S(=O)(=O)Cc2c(Cl)cccc2Cl)s1 ZINC000224038605 557549493 /nfs/dbraw/zinc/54/94/93/557549493.db2.gz WBNKZEJLRPOBDV-UHFFFAOYSA-N -1 0 428.344 3.052 40 0 IGABRM COc1cccc(OC)c1CNC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000224086698 557558794 /nfs/dbraw/zinc/55/87/94/557558794.db2.gz ZAELUVUOQZRWQS-UHFFFAOYSA-N -1 0 432.523 3.496 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCSc3ccccc3)s2)c1 ZINC000224470087 557609698 /nfs/dbraw/zinc/60/96/98/557609698.db2.gz HDHAEPQYOGKDMJ-UHFFFAOYSA-N -1 0 434.568 3.169 40 0 IGABRM CCOc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(OC)c(Cl)cc2OC)cc1 ZINC000224608502 557630295 /nfs/dbraw/zinc/63/02/95/557630295.db2.gz OJOMRHFCJZXFRU-UHFFFAOYSA-N -1 0 429.878 3.036 40 0 IGABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CCSc2ccc(Cl)cc2)s1 ZINC000224722913 557644109 /nfs/dbraw/zinc/64/41/09/557644109.db2.gz IOTHKNOATJZVAA-UHFFFAOYSA-N -1 0 434.996 3.247 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCSC3CCCCC3)s2)c1 ZINC000224918874 557667040 /nfs/dbraw/zinc/66/70/40/557667040.db2.gz WMCUNIOHWWTEQP-UHFFFAOYSA-N -1 0 440.616 3.443 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCOc3ccc(C)c(C)c3)s2)c1 ZINC000225180582 557696945 /nfs/dbraw/zinc/69/69/45/557696945.db2.gz CBPWDYIZAGJIHG-UHFFFAOYSA-N -1 0 446.554 3.073 40 0 IGABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000225269853 557707502 /nfs/dbraw/zinc/70/75/02/557707502.db2.gz RJTOTKFJMOKGLH-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM CCSc1nnc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)s1 ZINC000225333322 557711885 /nfs/dbraw/zinc/71/18/85/557711885.db2.gz QFRRFYMOHCKAIA-UHFFFAOYSA-N -1 0 444.629 3.409 40 0 IGABRM CCOC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1 ZINC000225459543 557725288 /nfs/dbraw/zinc/72/52/88/557725288.db2.gz FYOOVAPJTJPSIT-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM COc1ccc(-c2nnc([N-]S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)s2)cc1 ZINC000225533610 557737813 /nfs/dbraw/zinc/73/78/13/557737813.db2.gz XBTJRJHADBWJGZ-UHFFFAOYSA-N -1 0 444.538 3.314 40 0 IGABRM CCSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)s1 ZINC000225770521 557775293 /nfs/dbraw/zinc/77/52/93/557775293.db2.gz FWSUOVBAEOZXBE-UHFFFAOYSA-N -1 0 442.588 3.086 40 0 IGABRM CN([C@H](Cc1cccc(Br)c1)C(=O)[O-])S(=O)(=O)c1ccc(Cl)cc1 ZINC000260679485 557840461 /nfs/dbraw/zinc/84/04/61/557840461.db2.gz OWQRRBJUBYDIDK-OAHLLOKOSA-N -1 0 432.723 3.419 40 0 IGABRM O=C([O-])c1ccc(CN2C[C@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)cc1 ZINC000015675088 560095796 /nfs/dbraw/zinc/09/57/96/560095796.db2.gz JEMIKWKYHXTOSZ-AEFFLSMTSA-N -1 0 431.851 3.459 40 0 biogenic,in-vitro IGABRM COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2Br)ccc1OC(F)F ZINC000257276789 568700718 /nfs/dbraw/zinc/70/07/18/568700718.db2.gz NVCOONINEWTETC-UHFFFAOYSA-N -1 0 436.230 3.178 40 0 IGABRM O=C([O-])CNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccn2)n1 ZINC000329056647 568810491 /nfs/dbraw/zinc/81/04/91/568810491.db2.gz VSUXIHUYHWVXAC-UHFFFAOYSA-N -1 0 439.781 3.175 40 0 IGABRM CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000033586428 569244676 /nfs/dbraw/zinc/24/46/76/569244676.db2.gz UFODRUANIIBUIN-UHFFFAOYSA-N -1 0 442.497 3.315 40 0 IGABRM C=CCN1C(=O)C(=Cc2ccc(OCc3ccc(C(=O)[O-])o3)c(OC)c2)C(=O)NC1=S ZINC000033626686 569245043 /nfs/dbraw/zinc/24/50/43/569245043.db2.gz SJYXAKLBGNTPAJ-ZROIWOOFSA-N -1 0 442.449 3.218 40 0 IGABRM O=C([O-])C[C@@H]1CCN(S(=O)(=O)c2cccs2)C[C@@H]1CC1=NCCc2ccccc21 ZINC000049590530 291363042 /nfs/dbraw/zinc/36/30/42/291363042.db2.gz CFVZRZTXGHMBNL-IRXDYDNUSA-N -1 0 432.567 3.285 40 0 biogenic,in-vitro IGABRM CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)[O-])CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(CCO)C(=O)[C@H]13 ZINC000012659600 519558327 /nfs/dbraw/zinc/55/83/27/519558327.db2.gz OIKFDHXDOGJMOI-DYHDHWFUSA-N -1 0 443.584 3.490 40 0 IGABRM CCOC(=O)c1c(C)c(C)sc1N1C(=O)C[C@H](Sc2ncccc2C(=O)[O-])C1=O ZINC000017877403 521390241 /nfs/dbraw/zinc/39/02/41/521390241.db2.gz IPDHIGYSFHDPQC-LBPRGKRZSA-N -1 0 434.495 3.059 40 0 IGABRM CCOC(=O)c1c2c(sc1[N-]S(=O)(=O)c1ccc([C@H]3CNC(=O)C3)cc1)CCCC2 ZINC000012413905 521419612 /nfs/dbraw/zinc/41/96/12/521419612.db2.gz OMBHYCJDSZNGSE-CQSZACIVSA-N -1 0 448.566 3.208 40 0 IGABRM COc1ccccc1N1C(=O)[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccccc2C(=O)[O-])C1=O ZINC000035844188 524535498 /nfs/dbraw/zinc/53/54/98/524535498.db2.gz PFENJNKAHWXPSP-VSKRKVRLSA-N -1 0 444.443 3.445 40 0 IGABRM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NCC(C)C)ccc1N1CCCC1=O ZINC000022523873 525422948 /nfs/dbraw/zinc/42/29/48/525422948.db2.gz NSCVTKVMLZIEFR-UHFFFAOYSA-N -1 0 429.542 3.308 40 0 IGABRM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCC2)ccc1N1CCCC1=O ZINC000020454694 525422975 /nfs/dbraw/zinc/42/29/75/525422975.db2.gz HFIRVBNBSQSLBC-UHFFFAOYSA-N -1 0 427.526 3.159 40 0 IGABRM O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020454054 527190684 /nfs/dbraw/zinc/19/06/84/527190684.db2.gz JALKGUANFAYABH-UHFFFAOYSA-N -1 0 437.930 3.478 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O ZINC000408588979 555942115 /nfs/dbraw/zinc/94/21/15/555942115.db2.gz CMGXGEUPEOTVNT-OVCLIPMQSA-N -1 0 449.232 3.145 40 0 IGABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccccc1F ZINC000408591665 555952230 /nfs/dbraw/zinc/95/22/30/555952230.db2.gz JVNJRIRAAHKEGQ-VIZOYTHASA-N -1 0 434.807 3.044 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1O[C@H](C)CC ZINC000408591711 555952500 /nfs/dbraw/zinc/95/25/00/555952500.db2.gz KAZNSYWXBLXSPL-SRMXYGTFSA-N -1 0 441.278 3.002 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O ZINC000408591863 555952547 /nfs/dbraw/zinc/95/25/47/555952547.db2.gz KVWKRUQLNPFPST-OVCLIPMQSA-N -1 0 449.232 3.145 40 0 IGABRM CCc1nc(SC(=Cc2ccc(OC)c(I)c2)C(=O)[O-])n[nH]1 ZINC000408630815 556001629 /nfs/dbraw/zinc/00/16/29/556001629.db2.gz CWMTZGFQBBTRGN-XFFZJAGNSA-N -1 0 431.255 3.198 40 0 IGABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(O)c(OC)c3)C(=O)[O-])n[nH]2)c1 ZINC000408635096 556012231 /nfs/dbraw/zinc/01/22/31/556012231.db2.gz YSICHJXJJWQHRX-IDUWFGFVSA-N -1 0 429.454 3.421 40 0 IGABRM CC(C)[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005706591 556063668 /nfs/dbraw/zinc/06/36/68/556063668.db2.gz RTEFHCPDQQIYHA-PMACEKPBSA-N -1 0 444.553 3.440 40 0 IGABRM Cc1nc([N-]c2nc3ccccc3o2)nc(C)c1C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000009937510 556318532 /nfs/dbraw/zinc/31/85/32/556318532.db2.gz MKJTUQIFJXFUHU-UHFFFAOYSA-N -1 0 446.467 3.169 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)(C)C)cc1C(=O)NC(C)C ZINC000010009050 556321003 /nfs/dbraw/zinc/32/10/03/556321003.db2.gz HEMJOTMGSVSYIB-UHFFFAOYSA-N -1 0 447.557 3.163 40 0 IGABRM O=C(NC[C@H]1COc2ccccc2O1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000028878698 556463088 /nfs/dbraw/zinc/46/30/88/556463088.db2.gz NBYMWOXKZJJHEL-INIZCTEOSA-N -1 0 430.507 3.119 40 0 IGABRM COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c1 ZINC000044883075 556674485 /nfs/dbraw/zinc/67/44/85/556674485.db2.gz DQYATXOEEMOHLS-HNNXBMFYSA-N -1 0 442.497 3.000 40 0 IGABRM CN(Cc1ncc(C(=O)[O-])c(Nc2ccccc2)n1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000049469748 556705810 /nfs/dbraw/zinc/70/58/10/556705810.db2.gz BVJVLPVSIUAMIE-UHFFFAOYSA-N -1 0 432.889 3.393 40 0 IGABRM COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3C(=O)[O-])N(c3ccccc3)O[C@@H]2C1=O ZINC000013805877 556743044 /nfs/dbraw/zinc/74/30/44/556743044.db2.gz PFENJNKAHWXPSP-FSSWDIPSSA-N -1 0 444.443 3.445 40 0 IGABRM COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc(Cl)c1OCC(=O)[O-] ZINC000006237724 556830348 /nfs/dbraw/zinc/83/03/48/556830348.db2.gz NVNOXFVBEQGWLH-SFHVURJKSA-N -1 0 445.859 3.079 40 0 IGABRM CS(=O)(=O)[N-]c1ccccc1C(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccncc1 ZINC000072390613 556961101 /nfs/dbraw/zinc/96/11/01/556961101.db2.gz QEMFCIFLVBIJES-LJQANCHMSA-N -1 0 425.514 3.211 40 0 IGABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1 ZINC000020047644 556973848 /nfs/dbraw/zinc/97/38/48/556973848.db2.gz JQNFHZKAHSSFMM-UHFFFAOYSA-N -1 0 445.541 3.153 40 0 IGABRM O=C([O-])c1ccc(CN(Cc2ccccc2)C(=O)c2cccc(N3CCOCC3)n2)cc1 ZINC000585091721 557032304 /nfs/dbraw/zinc/03/23/04/557032304.db2.gz DZSSYOUEHOGCFS-UHFFFAOYSA-N -1 0 431.492 3.459 40 0 IGABRM COc1cccc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409244305 557033713 /nfs/dbraw/zinc/03/37/13/557033713.db2.gz AXAGDZBLUSUGQK-YUSFRKCESA-N -1 0 430.844 3.293 40 0 IGABRM Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)[O-])C2=O)c1 ZINC000409361883 557082550 /nfs/dbraw/zinc/08/25/50/557082550.db2.gz QYVRKKUNPNXPBH-VCHYOVAHSA-N -1 0 440.477 3.442 40 0 IGABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2Cl)c1 ZINC000409408017 557107553 /nfs/dbraw/zinc/10/75/53/557107553.db2.gz BMXBAEHNLSTQSS-UHFFFAOYSA-N -1 0 449.960 3.095 40 0 IGABRM CCCc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000101984046 557127913 /nfs/dbraw/zinc/12/79/13/557127913.db2.gz WBMCKGBFBXDOFX-QGZVFWFLSA-N -1 0 443.507 3.492 40 0 IGABRM O=C([O-])c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 ZINC000216494860 557147746 /nfs/dbraw/zinc/14/77/46/557147746.db2.gz OJAUSUGESUWMLJ-UHFFFAOYSA-N -1 0 436.917 3.219 40 0 IGABRM O=C([O-])c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)o1 ZINC000106769760 557161814 /nfs/dbraw/zinc/16/18/14/557161814.db2.gz WUMLEEWGGIVGOM-BOPFTXTBSA-N -1 0 426.450 3.304 40 0 IGABRM CCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCc1ccc(OC)c(OC)c1 ZINC000217420788 557168849 /nfs/dbraw/zinc/16/88/49/557168849.db2.gz FPVQHIKZJZUJMG-UHFFFAOYSA-N -1 0 436.530 3.135 40 0 IGABRM COc1ccc(CCNS(=O)(=O)c2ccc(NC3CCCC3)c(C(=O)[O-])c2)cc1OC ZINC000217622608 557172538 /nfs/dbraw/zinc/17/25/38/557172538.db2.gz JOCXYCKRGGRDOE-UHFFFAOYSA-N -1 0 448.541 3.278 40 0 IGABRM CCCc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000100069199 557239963 /nfs/dbraw/zinc/23/99/63/557239963.db2.gz BNBRQXXCEUWZGY-INIZCTEOSA-N -1 0 445.479 3.462 40 0 IGABRM COc1ccc(CC(=O)N[C@H](c2cc(=O)n3[n-]c(C4CCOCC4)cc3n2)C(C)C)cc1 ZINC000100730015 557272207 /nfs/dbraw/zinc/27/22/07/557272207.db2.gz PARDSYYCPJKVPI-DEOSSOPVSA-N -1 0 438.528 3.394 40 0 IGABRM Cc1cc(NC(=O)CSc2nc3[nH]c(=O)cc([O-])c3s2)ccc1Br ZINC000013568699 557347551 /nfs/dbraw/zinc/34/75/51/557347551.db2.gz MYBAQEIMUNHDBW-UHFFFAOYSA-N -1 0 426.317 3.492 40 0 IGABRM COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000014006258 557418083 /nfs/dbraw/zinc/41/80/83/557418083.db2.gz KLIOUOCQGSOBHP-ZDUSSCGKSA-N -1 0 433.511 3.359 40 0 IGABRM CC(C)(C)SCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000223112342 557433187 /nfs/dbraw/zinc/43/31/87/557433187.db2.gz HHNFJDLXEVVEKC-UHFFFAOYSA-N -1 0 434.996 3.254 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1N1C(=O)CCC1=O ZINC000223197777 557444920 /nfs/dbraw/zinc/44/49/20/557444920.db2.gz OABUKWOGENDXQO-UHFFFAOYSA-N -1 0 428.388 3.168 40 0 IGABRM COc1cc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCC(C)C)c2)c(C(C)=O)cc1OC ZINC000223259509 557452040 /nfs/dbraw/zinc/45/20/40/557452040.db2.gz ZKTLLINVIPLVRT-UHFFFAOYSA-N -1 0 448.541 3.401 40 0 IGABRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1cccc(F)c1 ZINC000016399110 557472740 /nfs/dbraw/zinc/47/27/40/557472740.db2.gz PELUERHUXNLBPE-UHFFFAOYSA-N -1 0 444.225 3.255 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-][C@@H](C)CCc2ccccc2)s1 ZINC000223695990 557503355 /nfs/dbraw/zinc/50/33/55/557503355.db2.gz IDBZZKHAPKHNFF-HNNXBMFYSA-N -1 0 430.555 3.398 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-][C@H](C)CCc2ccccc2)s1 ZINC000223696041 557503377 /nfs/dbraw/zinc/50/33/77/557503377.db2.gz IDBZZKHAPKHNFF-OAHLLOKOSA-N -1 0 430.555 3.398 40 0 IGABRM COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2cc(OC)ccc2c1 ZINC000223794664 557514366 /nfs/dbraw/zinc/51/43/66/557514366.db2.gz GNFFAUZECPIBAE-UHFFFAOYSA-N -1 0 428.510 3.416 40 0 IGABRM COc1ccccc1OCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000223932442 557530826 /nfs/dbraw/zinc/53/08/26/557530826.db2.gz OWOMZQGKNHAZOH-UHFFFAOYSA-N -1 0 426.494 3.305 40 0 IGABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 ZINC000224542648 557619146 /nfs/dbraw/zinc/61/91/46/557619146.db2.gz PTHQHWJSCXTMMI-OAQYLSRUSA-N -1 0 440.477 3.275 40 0 IGABRM O=C([O-])CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224842742 557657526 /nfs/dbraw/zinc/65/75/26/557657526.db2.gz MDEWBNXRHPZATR-UHFFFAOYSA-N -1 0 425.462 3.405 40 0 IGABRM CCOc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(OC)c(Br)c2)c1 ZINC000224886616 557662789 /nfs/dbraw/zinc/66/27/89/557662789.db2.gz MTWYGCPQQJKLRX-UHFFFAOYSA-N -1 0 444.303 3.136 40 0 IGABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]CCSCc2ccc(Cl)cc2Cl)s1 ZINC000225237151 557703432 /nfs/dbraw/zinc/70/34/32/557703432.db2.gz AVVAHJZUPQPGFC-UHFFFAOYSA-N -1 0 441.387 3.015 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCCOC2CCCC2)s1)c1ccccc1Cl ZINC000225248371 557704960 /nfs/dbraw/zinc/70/49/60/557704960.db2.gz MSPUVJLDXDWBPT-UHFFFAOYSA-N -1 0 444.966 3.071 40 0 IGABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCCCC3)ccc21 ZINC000225284671 557708838 /nfs/dbraw/zinc/70/88/38/557708838.db2.gz GQRSGMWBGFIHEL-UHFFFAOYSA-N -1 0 441.553 3.413 40 0 IGABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CC ZINC000225690242 557764151 /nfs/dbraw/zinc/76/41/51/557764151.db2.gz SUPFMYNPQUHURV-CYBMUJFWSA-N -1 0 433.555 3.412 40 0 IGABRM CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC ZINC000225727323 557769366 /nfs/dbraw/zinc/76/93/66/557769366.db2.gz YTNYRGQTUOZENY-UHFFFAOYSA-N -1 0 433.555 3.414 40 0 IGABRM Cc1ccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000225809606 557779791 /nfs/dbraw/zinc/77/97/91/557779791.db2.gz FOGJATIPFWSIDP-UHFFFAOYSA-N -1 0 430.555 3.318 40 0 IGABRM CSCC[C@@H](NC(=O)COc1ccc(C)cc1[C@@H]1Cc2ccccc2C(=O)O1)C(=O)[O-] ZINC000256028016 568663024 /nfs/dbraw/zinc/66/30/24/568663024.db2.gz NYVHFMOYXPXZIZ-QUCCMNQESA-N -1 0 443.521 3.151 40 0 IGABRM CSCC[C@H](NC(=O)COc1ccc(C)cc1[C@H]1Cc2ccccc2C(=O)O1)C(=O)[O-] ZINC000256028014 568663161 /nfs/dbraw/zinc/66/31/61/568663161.db2.gz NYVHFMOYXPXZIZ-AZUAARDMSA-N -1 0 443.521 3.151 40 0 IGABRM CCC(=O)N1CCC[C@H]1c1cc2nc(C)c(CCC(=O)N3CCCC[C@@H]3C)c(=O)n2[n-]1 ZINC000257274656 568699669 /nfs/dbraw/zinc/69/96/69/568699669.db2.gz NLZDETVREGCEML-KXBFYZLASA-N -1 0 427.549 3.150 40 0 IGABRM Cc1nc2cc([C@H]3CCN(C(=O)C4CCCCC4)C3)[n-]n2c(=O)c1CCC(=O)NC(C)C ZINC000257277816 568700963 /nfs/dbraw/zinc/70/09/63/568700963.db2.gz NZNIGPWMKFXSFT-SFHVURJKSA-N -1 0 441.576 3.097 40 0 IGABRM Cc1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)c1 ZINC000329043082 568810141 /nfs/dbraw/zinc/81/01/41/568810141.db2.gz SQYUVIQAJSANJQ-UHFFFAOYSA-N -1 0 432.402 3.303 40 0 IGABRM CC(C)[C@H](CO)Nc1nc(-c2ccccc2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1 ZINC000329069401 568811224 /nfs/dbraw/zinc/81/12/24/568811224.db2.gz YWXJCFAFJNMTEA-IBGZPJMESA-N -1 0 443.529 3.258 40 0 IGABRM Cc1ccc(N2C(=O)CS[C@H]2c2ccc(OC(=O)C[C@H]3SC(=O)[N-]C3=O)cc2)cc1 ZINC000015057273 568893263 /nfs/dbraw/zinc/89/32/63/568893263.db2.gz NLZOCIKHPVFHGF-UZLBHIALSA-N -1 0 442.518 3.421 40 0 IGABRM O=C([O-])[C@H](Cc1cccc2ccccc21)NC(=O)OCC1=c2ccccc2=C2CC=CC=C12 ZINC000584577610 568897565 /nfs/dbraw/zinc/89/75/65/568897565.db2.gz RRTXBZDDIYFCLK-SANMLTNESA-N -1 0 437.495 3.463 40 0 IGABRM CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000205727995 569255591 /nfs/dbraw/zinc/25/55/91/569255591.db2.gz QLRZGQDHVGKUMW-LFYBBSHMSA-N -1 0 448.280 3.445 40 0 IGABRM COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)COCC(=O)[O-])C=C3C)nc2c1 ZINC000072321014 291358907 /nfs/dbraw/zinc/35/89/07/291358907.db2.gz OGMLPJGOLSEZLD-LNLFQRSKSA-N -1 0 443.544 3.186 40 0 biogenic,in-vitro IGABRM O=C([O-])CCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c(-c3cccc(C(F)(F)F)c3)ccc12 ZINC000008300103 291363044 /nfs/dbraw/zinc/36/30/44/291363044.db2.gz VNFGAEVIJPCQMF-DZGCQCFKSA-N -1 0 434.414 3.345 40 0 biogenic,in-vitro IGABRM COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1OC ZINC000020456319 523925699 /nfs/dbraw/zinc/92/56/99/523925699.db2.gz TZPCULPWAKPIBL-UHFFFAOYSA-N -1 0 441.509 3.471 40 0 IGABRM O=C([O-])c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1 ZINC000016400239 526360887 /nfs/dbraw/zinc/36/08/87/526360887.db2.gz WKKKXZZOMKTNKK-QPEQYQDCSA-N -1 0 436.367 3.477 40 0 IGABRM COc1ccc(C(=O)N2CCN([C@@H](CCC(=O)[O-])c3ccc(F)cc3)CC2)cc1OC ZINC000408606556 555967102 /nfs/dbraw/zinc/96/71/02/555967102.db2.gz IQHVXBKDKLVADC-IBGZPJMESA-N -1 0 430.476 3.207 40 0 IGABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc4c(c3)OCO4)C(=O)[O-])n[nH]2)c1 ZINC000408630753 556001729 /nfs/dbraw/zinc/00/17/29/556001729.db2.gz AUMQAKQPBKTVQW-FMQZQXMHSA-N -1 0 427.438 3.435 40 0 IGABRM COc1ccc(NC(=O)c2ccccc2N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c(OC)c1 ZINC000408668128 556053232 /nfs/dbraw/zinc/05/32/32/556053232.db2.gz CPZHMVKSTGGLOY-UHFFFAOYSA-N -1 0 446.415 3.455 40 0 IGABRM O=c1[nH]c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3ccccc3)cc2[nH]1 ZINC000016491517 556612556 /nfs/dbraw/zinc/61/25/56/556612556.db2.gz AKRZGZIKRXNNRW-UHFFFAOYSA-N -1 0 432.465 3.344 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)CCc4ccccc4)[n-]n3c(=O)c2C1 ZINC000019017933 556692821 /nfs/dbraw/zinc/69/28/21/556692821.db2.gz IOVRPUILNWQHAU-JOCHJYFZSA-N -1 0 447.539 3.026 40 0 IGABRM C[C@@]1(Cc2ccc(F)cc2)C[C@H]2[C@H](CCCN2C(=O)COCC(=O)[O-])N1c1ccccc1 ZINC000257247699 556711365 /nfs/dbraw/zinc/71/13/65/556711365.db2.gz JABWSUVQUJNJSC-WRALFONMSA-N -1 0 440.515 3.498 40 0 IGABRM COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4C(=O)[O-])N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000013803831 556743189 /nfs/dbraw/zinc/74/31/89/556743189.db2.gz IJYVDSXEAORJEH-FSSWDIPSSA-N -1 0 444.443 3.445 40 0 IGABRM COc1ccc(C)cc1NC1NC(=O)/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)S1 ZINC000408817738 556864195 /nfs/dbraw/zinc/86/41/95/556864195.db2.gz UKRNSEIIJVVLCP-UHFFFAOYSA-N -1 0 429.474 3.239 40 0 IGABRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O ZINC000409126015 556965203 /nfs/dbraw/zinc/96/52/03/556965203.db2.gz KYQYMKRPRUIXEG-CXUHLZMHSA-N -1 0 446.868 3.478 40 0 IGABRM COc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(C(=O)[O-])c2)cc1Br ZINC000020152950 556992636 /nfs/dbraw/zinc/99/26/36/556992636.db2.gz YHWGCIORYGCVHK-UHFFFAOYSA-N -1 0 439.287 3.297 40 0 IGABRM COc1cccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409238498 557019998 /nfs/dbraw/zinc/01/99/98/557019998.db2.gz ALUOFEPHBINWIP-YUSFRKCESA-N -1 0 430.844 3.293 40 0 IGABRM Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)ccc3OCC(=O)[O-])C2=O)c1 ZINC000409240195 557021301 /nfs/dbraw/zinc/02/13/01/557021301.db2.gz JZZGBZQRKZYJSV-CXUHLZMHSA-N -1 0 445.269 3.314 40 0 IGABRM CCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)[O-])cc2Br)C1=O ZINC000409246851 557028230 /nfs/dbraw/zinc/02/82/30/557028230.db2.gz FINCMJAADDCQFG-AWNIVKPZSA-N -1 0 430.276 3.367 40 0 IGABRM Cc1nc2cc([C@@H]3CCCN3C(=O)[C@H]3C[C@@H]3C)[n-]n2c(=O)c1CCC(=O)NC1CCCC1 ZINC000409412825 557109071 /nfs/dbraw/zinc/10/90/71/557109071.db2.gz MVDLSNFSRWTQES-DCPHZVHLSA-N -1 0 439.560 3.054 40 0 IGABRM COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1OC ZINC000216368030 557144616 /nfs/dbraw/zinc/14/46/16/557144616.db2.gz FTCSQVTYUVTRBP-UHFFFAOYSA-N -1 0 441.509 3.471 40 0 IGABRM COc1ccc(CCNc2ccc(S(=O)(=O)NCc3ccco3)cc2C(=O)[O-])cc1 ZINC000217627573 557172460 /nfs/dbraw/zinc/17/24/60/557172460.db2.gz GKANGLBBKHSHRZ-UHFFFAOYSA-N -1 0 430.482 3.120 40 0 IGABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)COc1ccccc1C ZINC000009142299 557182185 /nfs/dbraw/zinc/18/21/85/557182185.db2.gz KGQOBSKZSNMONH-UHFFFAOYSA-N -1 0 441.582 3.465 40 0 IGABRM O=C([O-])[C@H]1Sc2c(sc(=O)n2Cc2ccccc2)[C@H]2c3ccccc3OC(=O)[C@@H]21 ZINC000011990646 557237895 /nfs/dbraw/zinc/23/78/95/557237895.db2.gz BCVYKZKWAFPITF-ZOBUZTSGSA-N -1 0 425.487 3.184 40 0 IGABRM CCC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)Cc4ccccc4)[n-]n3c(=O)c2C1 ZINC000100234854 557253613 /nfs/dbraw/zinc/25/36/13/557253613.db2.gz GTEUAUGMEBLBNQ-NRFANRHFSA-N -1 0 447.539 3.026 40 0 IGABRM COc1ccc([N-]S(=O)(=O)c2ccn(S(=O)(=O)c3ccccc3)c2)cc1Cl ZINC000013585758 557355835 /nfs/dbraw/zinc/35/58/35/557355835.db2.gz WRAQXFGLNIHTOF-UHFFFAOYSA-N -1 0 426.903 3.188 40 0 IGABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3nnc(SCC(C)C)s3)ccc21 ZINC000223077194 557426936 /nfs/dbraw/zinc/42/69/36/557426936.db2.gz LECRRSMSPGCULY-UHFFFAOYSA-N -1 0 426.589 3.386 40 0 IGABRM COc1ccc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCOCC3)ccc2c1 ZINC000223292437 557456567 /nfs/dbraw/zinc/45/65/67/557456567.db2.gz WPDVHCGXPAZCTB-UHFFFAOYSA-N -1 0 426.494 3.122 40 0 IGABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(N2CCOCC2)cc1 ZINC000016125473 557471735 /nfs/dbraw/zinc/47/17/35/557471735.db2.gz BZIHYPUKBKVYBM-UHFFFAOYSA-N -1 0 427.320 3.095 40 0 IGABRM CC(C)C[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000017044641 557476426 /nfs/dbraw/zinc/47/64/26/557476426.db2.gz HHOKJKXMUMDSCD-QRQLOZEOSA-N -1 0 444.532 3.319 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCSCc3ccccc3)s2)c1 ZINC000224302149 557587829 /nfs/dbraw/zinc/58/78/29/557587829.db2.gz WPOWSPQCPOHRIR-UHFFFAOYSA-N -1 0 448.595 3.311 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]Cc2ccc(F)cc2)s1)c1ccccc1Cl ZINC000224473931 557610098 /nfs/dbraw/zinc/61/00/98/557610098.db2.gz VODRRESNVRBDGE-UHFFFAOYSA-N -1 0 426.882 3.061 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccnc2)c(C)c1C ZINC000225437823 557722810 /nfs/dbraw/zinc/72/28/10/557722810.db2.gz DOYHYJVVIGXKMR-UHFFFAOYSA-N -1 0 425.510 3.438 40 0 IGABRM COC(=O)c1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc2cc(OC)ccc2c1 ZINC000225492502 557729654 /nfs/dbraw/zinc/72/96/54/557729654.db2.gz DKNFMRRAFBXVBO-UHFFFAOYSA-N -1 0 431.466 3.453 40 0 IGABRM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2nnc(SCc3ccccc3)s2)cc1 ZINC000225812291 557779986 /nfs/dbraw/zinc/77/99/86/557779986.db2.gz NTBZQXPRVICGDR-UHFFFAOYSA-N -1 0 441.581 3.035 40 0 IGABRM COC(=O)c1cc(S(=O)(=O)[N-]c2nnc(-c3ccc(OC)cc3)s2)ccc1Cl ZINC000225862898 557786665 /nfs/dbraw/zinc/78/66/65/557786665.db2.gz UGECZPFAXXATRB-UHFFFAOYSA-N -1 0 439.902 3.455 40 0 IGABRM CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000059416506 557822817 /nfs/dbraw/zinc/82/28/17/557822817.db2.gz HAJBYVOIZBOIHX-HKUYNNGSSA-N -1 0 425.872 3.254 40 0 IGABRM O=C([O-])c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1 ZINC000015707222 560096421 /nfs/dbraw/zinc/09/64/21/560096421.db2.gz DSCFQMNAJVFFRQ-SFHVURJKSA-N -1 0 445.435 3.186 40 0 biogenic,in-vitro IGABRM Cc1cc([C@H]2Cc3ccccc3C(=O)O2)ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000256028000 568663174 /nfs/dbraw/zinc/66/31/74/568663174.db2.gz NJYZVHHINQTLMA-PZJWPPBQSA-N -1 0 425.481 3.444 40 0 IGABRM CCc1cc2c(cc1O[C@H](C)C(=O)N[C@@H](C)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027879 568663182 /nfs/dbraw/zinc/66/31/82/568663182.db2.gz HXFDUUAQEGEEDQ-NWDGAFQWSA-N -1 0 430.482 3.144 40 0 IGABRM COc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)ccc1OC(F)F ZINC000257201779 568666105 /nfs/dbraw/zinc/66/61/05/568666105.db2.gz AJARMMQTJGLMMD-UHFFFAOYSA-N -1 0 425.331 3.434 40 0 IGABRM CCOCc1ccc(C(=O)N2CCO[C@@H](c3cccc([N-]c4nncs4)n3)C2)cc1 ZINC000257241660 568684270 /nfs/dbraw/zinc/68/42/70/568684270.db2.gz HYZUQGHLJVTIFJ-GOSISDBHSA-N -1 0 425.514 3.427 40 0 IGABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3ncccn3)C[C@H]21 ZINC000257264132 568694986 /nfs/dbraw/zinc/69/49/86/568694986.db2.gz LTBCOPREPNNGJK-WFHHURNRSA-N -1 0 437.496 3.245 40 0 IGABRM O=C([N-]S(=O)(=O)c1cccc(Br)c1)c1ccc(Oc2ncccn2)cc1 ZINC000257322017 568720705 /nfs/dbraw/zinc/72/07/05/568720705.db2.gz WEHIQCGQVLCPHJ-UHFFFAOYSA-N -1 0 434.271 3.150 40 0 IGABRM O=C([O-])CNc1nc(NCc2cccc(F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328962019 568807658 /nfs/dbraw/zinc/80/76/58/568807658.db2.gz BGQNKWXIRSNXEB-UHFFFAOYSA-N -1 0 436.365 3.134 40 0 IGABRM Cc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)[O-] ZINC000009973955 569220371 /nfs/dbraw/zinc/22/03/71/569220371.db2.gz WOVLOQICMRNNMF-RTWAWAEBSA-N -1 0 447.443 3.469 40 0 IGABRM Cc1cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)ccc1Br ZINC000008732531 569290192 /nfs/dbraw/zinc/29/01/92/569290192.db2.gz FITBMKJLSVAQMY-ZDUSSCGKSA-N -1 0 447.285 3.213 40 0 IGABRM COC[C@@]1(C(=O)[O-])[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000242648361 569462034 /nfs/dbraw/zinc/46/20/34/569462034.db2.gz QUEDWNFLCHOOHT-NUJGCVRESA-N -1 0 425.300 3.106 40 0 IGABRM COC[C@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242648360 569462076 /nfs/dbraw/zinc/46/20/76/569462076.db2.gz QUEDWNFLCHOOHT-JZXOWHBKSA-N -1 0 425.300 3.106 40 0 IGABRM C[C@@H](CCOC(=O)CCC(=O)[O-])CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]2(C)O ZINC000077257688 291360000 /nfs/dbraw/zinc/36/00/00/291360000.db2.gz DQOOFQPFNNGTHL-WMKOZBRVSA-N -1 0 442.593 3.136 40 0 biogenic,in-vitro IGABRM CCc1c(C)sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c1C(=O)NCc1cccnc1 ZINC000035897770 523716596 /nfs/dbraw/zinc/71/65/96/523716596.db2.gz QGTZLUDNVXNPKI-ATLSCFEFSA-N -1 0 439.537 3.405 40 0 IGABRM CCc1cc(=O)n2[n-]c([C@@H]3CCCCN3C(=O)c3cc(OC)c(OC)c(OC)c3)cc2n1 ZINC000012161251 523829213 /nfs/dbraw/zinc/82/92/13/523829213.db2.gz AZKNXXFIMWGZKB-KRWDZBQOSA-N -1 0 440.500 3.391 40 0 IGABRM CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]([N-]C(=S)SCc2ccccc2)[C@@H]1O ZINC000004706208 556006879 /nfs/dbraw/zinc/00/68/79/556006879.db2.gz KZQHNBMVIOQSQJ-HXIANDDZSA-N -1 0 447.578 3.009 40 0 IGABRM COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1 ZINC000040946193 556652462 /nfs/dbraw/zinc/65/24/62/556652462.db2.gz YBZORUZTZXTAJC-ZDUSSCGKSA-N -1 0 433.511 3.359 40 0 IGABRM COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000044847565 556669965 /nfs/dbraw/zinc/66/99/65/556669965.db2.gz VJQMDXXAULPROW-OAHLLOKOSA-N -1 0 442.497 3.000 40 0 IGABRM O=C([O-])c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 ZINC000044850524 556670489 /nfs/dbraw/zinc/67/04/89/556670489.db2.gz WTJHGBITFPFEJS-UHFFFAOYSA-N -1 0 436.917 3.219 40 0 IGABRM COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c1 ZINC000044883072 556674445 /nfs/dbraw/zinc/67/44/45/556674445.db2.gz DQYATXOEEMOHLS-OAHLLOKOSA-N -1 0 442.497 3.000 40 0 IGABRM O=C([O-])[C@H](c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc21)[NH+]1CCCCC1 ZINC000036352696 556902426 /nfs/dbraw/zinc/90/24/26/556902426.db2.gz GEFJTHNVEMKIAF-FTRWYGJKSA-N -1 0 425.485 3.385 40 0 IGABRM O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1NC(=O)C[C@H]1Oc2ccccc2NC1=O ZINC000408971944 556903059 /nfs/dbraw/zinc/90/30/59/556903059.db2.gz MMUXTEHSXRVTFG-HXUWFJFHSA-N -1 0 437.427 3.171 40 0 IGABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1 ZINC000408973465 556904666 /nfs/dbraw/zinc/90/46/66/556904666.db2.gz SLYKDQIQPFZDBC-OAQYLSRUSA-N -1 0 449.463 3.041 40 0 IGABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000409159578 556977869 /nfs/dbraw/zinc/97/78/69/556977869.db2.gz NTFBJVCRVCTWGO-CXUHLZMHSA-N -1 0 446.868 3.478 40 0 IGABRM CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)[O-])cc3)C2=O)cc1 ZINC000409175291 556985535 /nfs/dbraw/zinc/98/55/35/556985535.db2.gz YXPHRXYEAAJTJF-WOJGMQOQSA-N -1 0 440.477 3.387 40 0 IGABRM COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000020153415 556992865 /nfs/dbraw/zinc/99/28/65/556992865.db2.gz VRQOKLSQYULXRW-UHFFFAOYSA-N -1 0 439.287 3.297 40 0 IGABRM CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000409190019 556995966 /nfs/dbraw/zinc/99/59/66/556995966.db2.gz URZKRLVTWXLWTL-OQLLNIDSSA-N -1 0 431.242 3.249 40 0 IGABRM Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n1C ZINC000409347637 557075937 /nfs/dbraw/zinc/07/59/37/557075937.db2.gz QNGYJZOAMVQWDD-UHFFFAOYSA-N -1 0 426.498 3.440 40 0 IGABRM Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)[O-])C2=O)c1 ZINC000409351118 557078798 /nfs/dbraw/zinc/07/87/98/557078798.db2.gz WGHAMEVPJKKPRY-VCHYOVAHSA-N -1 0 440.477 3.442 40 0 IGABRM Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC(=O)[O-])cc3)C2=O)c1 ZINC000409362845 557083053 /nfs/dbraw/zinc/08/30/53/557083053.db2.gz SFVPGQJVTNUHEH-VCHYOVAHSA-N -1 0 440.477 3.442 40 0 IGABRM CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000216347685 557143618 /nfs/dbraw/zinc/14/36/18/557143618.db2.gz CMKTTXCKNFLKJT-LJQANCHMSA-N -1 0 426.498 3.382 40 0 IGABRM COc1ccc(CCNc2ccc(C(=O)[O-])cc2S(=O)(=O)NC2CCCC2)cc1OC ZINC000217445087 557169414 /nfs/dbraw/zinc/16/94/14/557169414.db2.gz LGNDEOAMUGPJFQ-UHFFFAOYSA-N -1 0 448.541 3.278 40 0 IGABRM CCCCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCc1ccc(OC)c(OC)c1 ZINC000217488786 557169830 /nfs/dbraw/zinc/16/98/30/557169830.db2.gz WVCRNPXYHXOQQZ-UHFFFAOYSA-N -1 0 436.530 3.135 40 0 IGABRM Cc1[n-]n2c(nc(CSc3nnc(N)s3)cc2=O)c1-c1ccc(Br)cc1 ZINC000010338932 557217849 /nfs/dbraw/zinc/21/78/49/557217849.db2.gz YPNLVLRIMGVYKY-UHFFFAOYSA-N -1 0 449.359 3.487 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)c4ccccc4C)[n-]n3c(=O)c2C1 ZINC000100242939 557254856 /nfs/dbraw/zinc/25/48/56/557254856.db2.gz HQZGYDPJQRJEJW-OAQYLSRUSA-N -1 0 433.512 3.015 40 0 IGABRM COc1ccc(CC(=O)N[C@@H](c2cc(=O)n3[n-]c(C4CCOCC4)cc3n2)C(C)C)cc1 ZINC000100730017 557272322 /nfs/dbraw/zinc/27/23/22/557272322.db2.gz PARDSYYCPJKVPI-XMMPIXPASA-N -1 0 438.528 3.394 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCSC2CCCC2)s1)c1ccccc1Cl ZINC000223172558 557441263 /nfs/dbraw/zinc/44/12/63/557441263.db2.gz MCYQZSQOUNAKIY-UHFFFAOYSA-N -1 0 447.007 3.398 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-][C@@H]2CCCc3ccccc32)s1 ZINC000223453775 557473917 /nfs/dbraw/zinc/47/39/17/557473917.db2.gz JCVLKEPATVATNF-QGZVFWFLSA-N -1 0 428.539 3.455 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@@H](C)COc3ccccc3C)s2)cc1 ZINC000223502825 557479948 /nfs/dbraw/zinc/47/99/48/557479948.db2.gz DZIFZBPKAUTBHI-HNNXBMFYSA-N -1 0 446.554 3.153 40 0 IGABRM CNC(=O)c1ccc(OC)c(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000223998525 557541846 /nfs/dbraw/zinc/54/18/46/557541846.db2.gz CVULKNVGCPWQIB-UHFFFAOYSA-N -1 0 445.522 3.169 40 0 IGABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]CCSCc2ccc(Cl)c(Cl)c2)s1 ZINC000224016355 557544915 /nfs/dbraw/zinc/54/49/15/557544915.db2.gz UNGOIUSHJJTYFR-UHFFFAOYSA-N -1 0 441.387 3.015 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCCc3ccc(F)cc3)s2)cc1 ZINC000224050247 557551635 /nfs/dbraw/zinc/55/16/35/557551635.db2.gz HLRISLWYEUIQGT-UHFFFAOYSA-N -1 0 434.518 3.149 40 0 IGABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc1C(C)C ZINC000224075776 557556075 /nfs/dbraw/zinc/55/60/75/557556075.db2.gz UGTCBEVTFMQMDW-UHFFFAOYSA-N -1 0 432.542 3.400 40 0 IGABRM CCOc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)c(C)c2)cc1 ZINC000224595890 557628845 /nfs/dbraw/zinc/62/88/45/557628845.db2.gz PAYDFXJNVHDXMS-UHFFFAOYSA-N -1 0 428.304 3.436 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(C)cc(C)c2)cc1Br ZINC000224875017 557661012 /nfs/dbraw/zinc/66/10/12/557661012.db2.gz PABRLZYADACBKY-UHFFFAOYSA-N -1 0 428.304 3.354 40 0 IGABRM Cc1cc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)ccc1Br ZINC000224902594 557664897 /nfs/dbraw/zinc/66/48/97/557664897.db2.gz HQPORLJFKIIYKB-UHFFFAOYSA-N -1 0 433.353 3.394 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)cc2F)cc1F ZINC000225114360 557688931 /nfs/dbraw/zinc/68/89/31/557688931.db2.gz OBZMXHLJNXZGAZ-UHFFFAOYSA-N -1 0 436.230 3.016 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCc2ccc(F)cc2)s1)c1ccccc1Cl ZINC000225128733 557690583 /nfs/dbraw/zinc/69/05/83/557690583.db2.gz ULFVOFVOXQJHGW-UHFFFAOYSA-N -1 0 440.909 3.104 40 0 IGABRM CCOC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000225340447 557712461 /nfs/dbraw/zinc/71/24/61/557712461.db2.gz HEVVTBVOKWDJFS-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCCCCC3)cc2sc1=O ZINC000225679163 557761898 /nfs/dbraw/zinc/76/18/98/557761898.db2.gz LJKCUJWBLTUERP-UHFFFAOYSA-N -1 0 445.566 3.417 40 0 IGABRM CCn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCCC3)cc2sc1=O ZINC000225690104 557764155 /nfs/dbraw/zinc/76/41/55/557764155.db2.gz UOIGKCBDOCRHEX-UHFFFAOYSA-N -1 0 431.539 3.120 40 0 IGABRM Cc1cc([C@H]2Cc3ccccc3C(=O)O2)ccc1OCC(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000256028001 568663151 /nfs/dbraw/zinc/66/31/51/568663151.db2.gz NJYZVHHINQTLMA-TZIWHRDSSA-N -1 0 425.481 3.444 40 0 IGABRM O=C([O-])CN(Cc1cc(F)cc(F)c1)C(=O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257223292 568675693 /nfs/dbraw/zinc/67/56/93/568675693.db2.gz DWRNJLPOHIVRGN-UHFFFAOYSA-N -1 0 427.329 3.447 40 0 IGABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3cncnc3)C[C@H]21 ZINC000257278096 568701418 /nfs/dbraw/zinc/70/14/18/568701418.db2.gz OATYFXPYLAGMSN-MHFNLWBJSA-N -1 0 437.496 3.245 40 0 IGABRM O=C([O-])CNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccncc2)n1 ZINC000329034339 568809964 /nfs/dbraw/zinc/80/99/64/568809964.db2.gz QYFFGOITMQCKIF-UHFFFAOYSA-N -1 0 439.781 3.175 40 0 IGABRM O=C([O-])[C@H]1CC[C@H](CNC(=O)[C@H]2CC[C@H](Cn3cnc4ccccc4c3=O)CC2)CC1 ZINC000102674166 568887975 /nfs/dbraw/zinc/88/79/75/568887975.db2.gz JLAIWEISRLXEKT-FNCFJJJESA-N -1 0 425.529 3.210 40 0 IGABRM COc1cc(/C=C/C(=O)NCC(=O)[O-])cc(Br)c1OCc1ccccc1F ZINC000062715621 569288669 /nfs/dbraw/zinc/28/86/69/569288669.db2.gz QVWRWXDQKPJUDT-VOTSOKGWSA-N -1 0 438.249 3.390 40 0 IGABRM O=C([O-])c1nn(-c2cccc(C(F)(F)F)c2)nc1N1CCN(c2ccccc2F)CC1 ZINC000256046522 569300876 /nfs/dbraw/zinc/30/08/76/569300876.db2.gz GJVUCKKGFZOSBC-UHFFFAOYSA-N -1 0 435.381 3.450 40 0 IGABRM O=C([O-])c1cccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c1 ZINC000013083792 569309325 /nfs/dbraw/zinc/30/93/25/569309325.db2.gz MDPTVPPWSVUKJI-OAHLLOKOSA-N -1 0 431.445 3.142 40 0 IGABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1ccc(SC)cc1 ZINC000020484879 525025836 /nfs/dbraw/zinc/02/58/36/525025836.db2.gz NRQBKMAOOGJKEA-UHFFFAOYSA-N -1 0 442.584 3.002 40 0 IGABRM Cc1ccc(-c2nc(N(C)CC(=O)[O-])ncc2-c2nnnn2-c2ccc(Cl)cc2)cc1 ZINC000016311048 525815964 /nfs/dbraw/zinc/81/59/64/525815964.db2.gz YYNMROODJOIKFN-UHFFFAOYSA-N -1 0 435.875 3.269 40 0 IGABRM CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(C)C)C(=O)[O-] ZINC000008743253 535862862 /nfs/dbraw/zinc/86/28/62/535862862.db2.gz JZLWYSPHIJJBDU-PIKADFDJSA-N -1 0 446.548 3.469 40 0 IGABRM O=C([O-])[C@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1 ZINC000001631029 555707096 /nfs/dbraw/zinc/70/70/96/555707096.db2.gz XLTMIUNSGWQXCB-LEWJYISDSA-N -1 0 448.427 3.379 40 0 IGABRM Cc1ccc(COc2ccc(/C=C3/NC(=O)N(CC(=O)[O-])C3=O)cc2Br)cc1 ZINC000408589335 555940188 /nfs/dbraw/zinc/94/01/88/555940188.db2.gz DSRGXPQMMJOZQG-CXUHLZMHSA-N -1 0 445.269 3.314 40 0 IGABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1C(=O)N1CCOCC1 ZINC000408623877 555992947 /nfs/dbraw/zinc/99/29/47/555992947.db2.gz QFOODOGTAABDIK-UHFFFAOYSA-N -1 0 428.432 3.287 40 0 IGABRM CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]([N-]C(=S)SCc2ccccc2)[C@H]1O ZINC000004706205 556006894 /nfs/dbraw/zinc/00/68/94/556006894.db2.gz KZQHNBMVIOQSQJ-DGGDGUMWSA-N -1 0 447.578 3.009 40 0 IGABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc4c(c3)OCCO4)C(=O)[O-])n[nH]2)c1 ZINC000408633961 556009475 /nfs/dbraw/zinc/00/94/75/556009475.db2.gz QKJLMANWLAUCGQ-LSCVHKIXSA-N -1 0 441.465 3.478 40 0 IGABRM CCOc1cc(C(=O)[O-])cc(I)c1OCC(=O)Nc1ccccc1 ZINC000408637249 556020185 /nfs/dbraw/zinc/02/01/85/556020185.db2.gz YRMSQSLSXMAIIF-UHFFFAOYSA-N -1 0 441.221 3.406 40 0 IGABRM CCOC(=O)c1c(C)c(C)sc1N1C(=O)C[C@@H](Sc2ncccc2C(=O)[O-])C1=O ZINC000009870440 556315076 /nfs/dbraw/zinc/31/50/76/556315076.db2.gz IPDHIGYSFHDPQC-GFCCVEGCSA-N -1 0 434.495 3.059 40 0 IGABRM O=C(NC[C@@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000014870372 556452184 /nfs/dbraw/zinc/45/21/84/556452184.db2.gz RDUYFWOCLIRQNU-AWEZNQCLSA-N -1 0 439.331 3.159 40 0 IGABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1 ZINC000013676831 556554492 /nfs/dbraw/zinc/55/44/92/556554492.db2.gz JUCNEKLYYUUVNJ-OAHLLOKOSA-N -1 0 447.557 3.163 40 0 IGABRM O=C([O-])C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1Cc1nc2cc(F)ccc2[nH]1 ZINC000514289380 556625769 /nfs/dbraw/zinc/62/57/69/556625769.db2.gz ROVNSFSWIRXANF-GJZGRUSLSA-N -1 0 431.489 3.046 40 0 biogenic,in-vitro IGABRM O=C([O-])[C@@]1(CO)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 ZINC000242547699 556736003 /nfs/dbraw/zinc/73/60/03/556736003.db2.gz KSZPKOFGBOREMJ-BFYDXBDKSA-N -1 0 445.718 3.106 40 0 IGABRM CCOc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)CCC(=O)[O-])cc3)C2=O)cc1 ZINC000019635966 556835106 /nfs/dbraw/zinc/83/51/06/556835106.db2.gz IJNRZXUWGNPKIB-GOSISDBHSA-N -1 0 442.493 3.313 40 0 IGABRM COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(=O)[O-])s2)cc1 ZINC000006973814 556840911 /nfs/dbraw/zinc/84/09/11/556840911.db2.gz IDZJKNASSPCHFZ-UHFFFAOYSA-N -1 0 444.494 3.228 40 0 IGABRM O=C([O-])CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O ZINC000409126940 556965897 /nfs/dbraw/zinc/96/58/97/556965897.db2.gz CAGNXTKZCPTJEU-VCHYOVAHSA-N -1 0 435.461 3.401 40 0 IGABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCC ZINC000409138376 556970786 /nfs/dbraw/zinc/97/07/86/556970786.db2.gz AUJBQSSDQADIDQ-KPKJPENVSA-N -1 0 430.276 3.367 40 0 IGABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)[O-])C2=O)cc1 ZINC000409163293 556981192 /nfs/dbraw/zinc/98/11/92/556981192.db2.gz PAAJRWVBQHWQRD-LICLKQGHSA-N -1 0 426.450 3.133 40 0 IGABRM COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000020106629 556982954 /nfs/dbraw/zinc/98/29/54/556982954.db2.gz OKFOVMSMDBMRPU-HNNXBMFYSA-N -1 0 427.482 3.297 40 0 IGABRM Cc1cc(OCC(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)c2c(c1)oc(=O)c1c2CCCC1 ZINC000100763333 557117212 /nfs/dbraw/zinc/11/72/12/557117212.db2.gz AGHHOCGNUNFUKT-IYBDPMFKSA-N -1 0 427.497 3.366 40 0 IGABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)Cc1ccc(Cl)cc1 ZINC000216261203 557141376 /nfs/dbraw/zinc/14/13/76/557141376.db2.gz ALOBAYIYGZMJPM-UHFFFAOYSA-N -1 0 444.962 3.075 40 0 IGABRM O=C([O-])[C@@H](c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc21)[NH+]1CCCCC1 ZINC000105689823 557144851 /nfs/dbraw/zinc/14/48/51/557144851.db2.gz GEFJTHNVEMKIAF-GQIGUUNPSA-N -1 0 425.485 3.385 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCCc2ccccc2)s1)c1ccccc1Cl ZINC000222894015 557399560 /nfs/dbraw/zinc/39/95/60/557399560.db2.gz BKWOUBHCACMIDK-UHFFFAOYSA-N -1 0 436.946 3.355 40 0 IGABRM O=C([O-])c1ccccc1NC(=S)NC(=O)c1ccc(I)cc1 ZINC000017094713 557484843 /nfs/dbraw/zinc/48/48/43/557484843.db2.gz JRKVVXJLNGDCQW-UHFFFAOYSA-N -1 0 426.235 3.116 40 0 IGABRM COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 ZINC000223666957 557499491 /nfs/dbraw/zinc/49/94/91/557499491.db2.gz PSHCTOHZHYCMSW-UHFFFAOYSA-N -1 0 432.542 3.357 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCSC2CCCC2)s1)c1ccc(Cl)cc1 ZINC000223669118 557499796 /nfs/dbraw/zinc/49/97/96/557499796.db2.gz QVNUFMYEJVHCGW-UHFFFAOYSA-N -1 0 447.007 3.398 40 0 IGABRM COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)[O-])S(=O)(=O)c1ccccc1 ZINC000020239080 557519221 /nfs/dbraw/zinc/51/92/21/557519221.db2.gz JFWHWLMYBFSICV-UHFFFAOYSA-N -1 0 440.477 3.227 40 0 IGABRM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NC(C)(C)C)ccc21 ZINC000223848123 557520269 /nfs/dbraw/zinc/52/02/69/557520269.db2.gz KISYYKYTNBPKPG-UHFFFAOYSA-N -1 0 429.542 3.315 40 0 IGABRM COc1ccc(OCCNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000223932759 557530790 /nfs/dbraw/zinc/53/07/90/557530790.db2.gz FHKZHSXONDDAJO-UHFFFAOYSA-N -1 0 426.494 3.305 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCSCc3ccccc3)s2)cc1 ZINC000223948831 557532982 /nfs/dbraw/zinc/53/29/82/557532982.db2.gz FOJAXWINEOPNDJ-UHFFFAOYSA-N -1 0 448.595 3.311 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccccc2Br)s1)c1ccccc1 ZINC000224332294 557592817 /nfs/dbraw/zinc/59/28/17/557592817.db2.gz WRNQYRLZDBNMOP-UHFFFAOYSA-N -1 0 439.316 3.354 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]CCSCc2ccccc2)s1 ZINC000224743080 557646882 /nfs/dbraw/zinc/64/68/82/557646882.db2.gz ZZLCUVHUXSDDRQ-UHFFFAOYSA-N -1 0 448.595 3.311 40 0 IGABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1 ZINC000224959067 557671341 /nfs/dbraw/zinc/67/13/41/557671341.db2.gz WWKHQGBBTOTXLQ-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000028835521 557724818 /nfs/dbraw/zinc/72/48/18/557724818.db2.gz TWDOGDZPLUXZCZ-UHFFFAOYSA-N -1 0 427.320 3.016 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@H]3CCCc4ccccc43)s2)cc1 ZINC000225624239 557753508 /nfs/dbraw/zinc/75/35/08/557753508.db2.gz XWBWSEAMTQOYOO-KRWDZBQOSA-N -1 0 428.539 3.455 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@@H]3CCCc4ccccc43)s2)cc1 ZINC000225624211 557753520 /nfs/dbraw/zinc/75/35/20/557753520.db2.gz XWBWSEAMTQOYOO-QGZVFWFLSA-N -1 0 428.539 3.455 40 0 IGABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]CCSCc2c(Cl)cccc2Cl)s1 ZINC000225768721 557775155 /nfs/dbraw/zinc/77/51/55/557775155.db2.gz KKURRSMAJZZJNF-UHFFFAOYSA-N -1 0 441.387 3.015 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]C(C)(C)Cc2ccccc2)s1 ZINC000225832006 557782678 /nfs/dbraw/zinc/78/26/78/557782678.db2.gz ZSFKFHASENGODG-UHFFFAOYSA-N -1 0 430.555 3.398 40 0 IGABRM Cc1cc(C)nc(Nc2cncc(C3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)n2)n1 ZINC000257225641 568676831 /nfs/dbraw/zinc/67/68/31/568676831.db2.gz FHDNDBCAOXACAQ-UHFFFAOYSA-N -1 0 446.511 3.418 40 0 IGABRM O=C([O-])CN(Cc1cccc(F)c1)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 ZINC000257253238 568690167 /nfs/dbraw/zinc/69/01/67/568690167.db2.gz JYBYQCMXNPLNKU-CZAAIQMYSA-N -1 0 432.467 3.410 40 0 IGABRM COc1cccc2c1OC(C)(C)[C@H]1CC[C@H](C3CCN(C(=O)COCC(=O)[O-])CC3)O[C@H]21 ZINC000257296146 568709622 /nfs/dbraw/zinc/70/96/22/568709622.db2.gz RBLHSZXQULFANG-NJNPRVFISA-N -1 0 447.528 3.042 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Cl)cc2)cc1Br ZINC000224876791 569182450 /nfs/dbraw/zinc/18/24/50/569182450.db2.gz OKOSPOITZKSWPL-UHFFFAOYSA-N -1 0 434.695 3.391 40 0 IGABRM Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000009974808 569220812 /nfs/dbraw/zinc/22/08/12/569220812.db2.gz PEMINSOSPFNXIY-UHFFFAOYSA-N -1 0 441.509 3.166 40 0 IGABRM CCCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)C[C@@H](C)O4)C2=O)cc1OC ZINC000010298979 569222275 /nfs/dbraw/zinc/22/22/75/569222275.db2.gz ISUNGOUJBSTYJF-IIMQCXAKSA-N -1 0 436.464 3.474 40 0 IGABRM CCOc1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000011614587 569302616 /nfs/dbraw/zinc/30/26/16/569302616.db2.gz VGDWHUJBLWFUFO-DAYGRLMNSA-N -1 0 444.431 3.259 40 0 IGABRM Cc1ccc2c(c1)c1nnc(SCC(=O)N3CCc4ccccc43)nc1n2CC(=O)[O-] ZINC000013086567 569309342 /nfs/dbraw/zinc/30/93/42/569309342.db2.gz MPVLEFNAWXAVJR-UHFFFAOYSA-N -1 0 433.493 3.054 40 0 IGABRM CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3ccccc3F)C2)cc1 ZINC000009673730 569558947 /nfs/dbraw/zinc/55/89/47/569558947.db2.gz DMARJLHJXGKMJF-LJQANCHMSA-N -1 0 447.488 3.130 40 0 IGABRM C[C@@H](CCOC(=O)CCC(=O)[O-])CC[C@]1(C)[C@H]2C[C@H](O)[C@H](O)[C@@](C)(O)[C@@]2(C)CC[C@@H]1C ZINC000077257689 291360117 /nfs/dbraw/zinc/36/01/17/291360117.db2.gz DQOOFQPFNNGTHL-BJMFKCMOSA-N -1 0 442.593 3.136 40 0 biogenic,in-vitro IGABRM Cc1cc(C)nc(SCCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)n1 ZINC000054363711 193931651 /nfs/dbraw/zinc/93/16/51/193931651.db2.gz WZFJCDUQHVELLP-UHFFFAOYSA-N -1 0 449.583 3.472 40 0 IGABRM COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1 ZINC000022511370 526237595 /nfs/dbraw/zinc/23/75/95/526237595.db2.gz XENQQIRLOCNOHM-HNNXBMFYSA-N -1 0 427.482 3.297 40 0 IGABRM O=C([O-])[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1 ZINC000001631030 555707038 /nfs/dbraw/zinc/70/70/38/555707038.db2.gz XLTMIUNSGWQXCB-NHCUHLMSSA-N -1 0 448.427 3.379 40 0 IGABRM CCOC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(OC)c(Cl)cc2OC)cc1 ZINC000408598223 555956561 /nfs/dbraw/zinc/95/65/61/555956561.db2.gz YDWYJRMUPJNFBX-UHFFFAOYSA-N -1 0 429.878 3.100 40 0 IGABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(O[C@H](C)C(=O)NC(C)C)cc1 ZINC000408604284 555974146 /nfs/dbraw/zinc/97/41/46/555974146.db2.gz LTATZWSQURIMLO-CYBMUJFWSA-N -1 0 426.922 3.441 40 0 IGABRM COc1cc(OC)cc(-c2nnc(S/C(C(=O)[O-])=C3/C(=O)Nc4ccccc43)o2)c1 ZINC000408634214 556011421 /nfs/dbraw/zinc/01/14/21/556011421.db2.gz SECYQIGXSWABIM-FOCLMDBBSA-N -1 0 425.422 3.294 40 0 IGABRM COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000030868811 556513240 /nfs/dbraw/zinc/51/32/40/556513240.db2.gz IDAYTKDFHBDGCV-UHFFFAOYSA-N -1 0 444.538 3.325 40 0 IGABRM COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccccc2)cc1 ZINC000044844687 556669109 /nfs/dbraw/zinc/66/91/09/556669109.db2.gz PIAKSRIULSMZPT-UHFFFAOYSA-N -1 0 438.505 3.345 40 0 IGABRM CC(C)C(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)C4CCCC4)[n-]n3c(=O)c2C1 ZINC000019085910 556699606 /nfs/dbraw/zinc/69/96/06/556699606.db2.gz VBBFLEMMFRTHOW-HXUWFJFHSA-N -1 0 439.560 3.219 40 0 IGABRM CC(C)C[C@@H](NC(=O)[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(C)C)C(=O)[O-] ZINC000008743202 556845039 /nfs/dbraw/zinc/84/50/39/556845039.db2.gz VNXKVADPEPIJHY-QRQLOZEOSA-N -1 0 446.548 3.469 40 0 IGABRM Cc1cccc(COc2ccc(/C=C3/NC(=O)[N-]C3=O)cc2I)c1 ZINC000409043813 556930027 /nfs/dbraw/zinc/93/00/27/556930027.db2.gz ARPFOERUMRBRSK-OQLLNIDSSA-N -1 0 434.233 3.359 40 0 IGABRM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(I)c2)N1 ZINC000409048361 556931695 /nfs/dbraw/zinc/93/16/95/556931695.db2.gz SQYQIEMJOUFZSR-RIYZIHGNSA-N -1 0 438.196 3.190 40 0 IGABRM Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000020047902 556973835 /nfs/dbraw/zinc/97/38/35/556973835.db2.gz FTXPFMZGQOQCGD-UHFFFAOYSA-N -1 0 428.539 3.458 40 0 IGABRM CO[C@H]1CC[C@H](C(=O)N[C@H](Cc2cc(=O)n3[n-]c(C)cc3n2)c2ccc(F)cc2)CC1 ZINC000257225297 556983262 /nfs/dbraw/zinc/98/32/62/556983262.db2.gz FFQZSJSHRRTGNL-NSISKUIASA-N -1 0 426.492 3.488 40 0 IGABRM CCOc1cccc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)c1OCC(=O)[O-] ZINC000409223925 557017950 /nfs/dbraw/zinc/01/79/50/557017950.db2.gz HQPAVPOYRQIXBZ-WQRHYEAKSA-N -1 0 441.461 3.468 40 0 IGABRM Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)[O-])c(Br)c3)C2=O)c1 ZINC000409231827 557023527 /nfs/dbraw/zinc/02/35/27/557023527.db2.gz MREKJVKUHXDKSA-CXUHLZMHSA-N -1 0 445.269 3.314 40 0 IGABRM Cc1ccccc1N1C(=O)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-] ZINC000409280720 557046509 /nfs/dbraw/zinc/04/65/09/557046509.db2.gz BYOUOUGMRLCDDW-SFTDATJTSA-N -1 0 429.428 3.319 40 0 IGABRM O=C([O-])c1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1 ZINC000409375820 557087626 /nfs/dbraw/zinc/08/76/26/557087626.db2.gz PPTAYRMQVRMEPP-AQTBWJFISA-N -1 0 439.493 3.224 40 0 IGABRM CC(=O)Nc1ccc(N2C(=O)C[C@H](c3c(C)[n-]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000101503345 557124442 /nfs/dbraw/zinc/12/44/42/557124442.db2.gz KYOKKGVADQRVGN-MRXNPFEDSA-N -1 0 445.435 3.033 40 0 IGABRM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)cc2[nH]c1=O ZINC000100065508 557239235 /nfs/dbraw/zinc/23/92/35/557239235.db2.gz VTUACWXHWCDAGB-UHFFFAOYSA-N -1 0 425.491 3.168 40 0 IGABRM Cc1cc2nccc([C@H]3CC[C@H](CNC(=O)c4ccccc4[N-]S(C)(=O)=O)CC3)n2n1 ZINC000100159439 557245520 /nfs/dbraw/zinc/24/55/20/557245520.db2.gz SUFWGCIVYSQMGO-CALCHBBNSA-N -1 0 441.557 3.113 40 0 IGABRM CO[C@H]1CC[C@H](C(=O)N[C@H](Cc2cc(=O)n3[n-]c(C)cc3n2)c2ccc(F)cc2)CC1 ZINC000100220719 557248727 /nfs/dbraw/zinc/24/87/27/557248727.db2.gz FFQZSJSHRRTGNL-LSTHTHJFSA-N -1 0 426.492 3.488 40 0 IGABRM CCc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)c3cc(OC)c(OC)c(OC)c3)cc2n1 ZINC000100723876 557271309 /nfs/dbraw/zinc/27/13/09/557271309.db2.gz CBQCOKYOCZJHCW-MRXNPFEDSA-N -1 0 426.473 3.000 40 0 IGABRM CC(C)[C@@H](NC(=O)COc1cccc(F)c1)c1cc(=O)n2[n-]c(C3CCOCC3)cc2n1 ZINC000100730037 557272640 /nfs/dbraw/zinc/27/26/40/557272640.db2.gz VBZFDRFXQQYIFM-HSZRJFAPSA-N -1 0 442.491 3.360 40 0 IGABRM COc1ccc(-c2cn3cccnc3n2)cc1[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000013566913 557345690 /nfs/dbraw/zinc/34/56/90/557345690.db2.gz FPHCYWFEHFMYBL-UHFFFAOYSA-N -1 0 437.481 3.164 40 0 IGABRM CC(=O)c1cccc([N-]S(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)c1 ZINC000013585973 557355990 /nfs/dbraw/zinc/35/59/90/557355990.db2.gz MZKNJGWOVJEQTH-UHFFFAOYSA-N -1 0 432.523 3.345 40 0 IGABRM CNC(=O)c1cc(S(=O)(=O)[N-]c2nnc(-c3ccc(Cl)cc3)s2)ccc1OC ZINC000222634395 557366110 /nfs/dbraw/zinc/36/61/10/557366110.db2.gz CHVGBTDUTMPVSR-UHFFFAOYSA-N -1 0 438.918 3.028 40 0 IGABRM CC1(C)CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCOCC3)ccc2O1 ZINC000223664792 557499207 /nfs/dbraw/zinc/49/92/07/557499207.db2.gz CRSKSSGUZVLWEV-UHFFFAOYSA-N -1 0 430.526 3.063 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(C)cc2C)cc1Br ZINC000224874141 557660830 /nfs/dbraw/zinc/66/08/30/557660830.db2.gz HKUINYAGYAOCMW-UHFFFAOYSA-N -1 0 428.304 3.354 40 0 IGABRM CCOc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224877876 557661449 /nfs/dbraw/zinc/66/14/49/557661449.db2.gz QFENMBDBRPSOCT-UHFFFAOYSA-N -1 0 444.303 3.136 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(F)c(F)c2)cc1Br ZINC000224885876 557662596 /nfs/dbraw/zinc/66/25/96/557662596.db2.gz ZKTRZJFIVVKONW-UHFFFAOYSA-N -1 0 436.230 3.016 40 0 IGABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3nnc(-c4ccc(OC)cc4)s3)ccc21 ZINC000224904338 557665027 /nfs/dbraw/zinc/66/50/27/557665027.db2.gz IXSKEQCLFFKDEB-UHFFFAOYSA-N -1 0 444.538 3.314 40 0 IGABRM Cc1ccc(OC[C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 ZINC000225046383 557682603 /nfs/dbraw/zinc/68/26/03/557682603.db2.gz XSIAZLWCHWXEKB-OAHLLOKOSA-N -1 0 446.554 3.153 40 0 IGABRM Cc1ccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c(C)c1 ZINC000225171099 557695856 /nfs/dbraw/zinc/69/58/56/557695856.db2.gz BVDIVDHACZSMCI-UHFFFAOYSA-N -1 0 446.554 3.073 40 0 IGABRM CCOC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 ZINC000225377463 557716003 /nfs/dbraw/zinc/71/60/03/557716003.db2.gz NZXICFCGXHIVPZ-UHFFFAOYSA-N -1 0 446.510 3.076 40 0 IGABRM CCn1cc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3=C(C)C)[C@@H]2C(=O)[O-])c(C(=O)NCc2ccco2)n1 ZINC000225688626 557763884 /nfs/dbraw/zinc/76/38/84/557763884.db2.gz HGEZERJUKQNCAJ-OHQAAIJDSA-N -1 0 440.500 3.058 40 0 IGABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2nnc(-c3ccc(Cl)cc3)s2)s1 ZINC000225879260 557788260 /nfs/dbraw/zinc/78/82/60/557788260.db2.gz PFMCRICILVTVEW-UHFFFAOYSA-N -1 0 444.951 3.105 40 0 IGABRM Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2C)c1C ZINC000059176328 557817527 /nfs/dbraw/zinc/81/75/27/557817527.db2.gz CYHFASPBQYTYTM-UHFFFAOYSA-N -1 0 426.498 3.440 40 0 IGABRM CSCC[C@H](NC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1C)C(=O)[O-] ZINC000256028174 568663050 /nfs/dbraw/zinc/66/30/50/568663050.db2.gz XQPQJWBLLKZZRZ-AZUAARDMSA-N -1 0 443.521 3.151 40 0 IGABRM Cc1cc([C@@H]2Cc3ccccc3C(=O)O2)ccc1OCC(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000256027998 568663122 /nfs/dbraw/zinc/66/31/22/568663122.db2.gz NJYZVHHINQTLMA-CTNGQTDRSA-N -1 0 425.481 3.444 40 0 IGABRM CSCC[C@H](NC(=O)COc1ccc(C)cc1[C@@H]1Cc2ccccc2C(=O)O1)C(=O)[O-] ZINC000256028015 568663133 /nfs/dbraw/zinc/66/31/33/568663133.db2.gz NYVHFMOYXPXZIZ-ICSRJNTNSA-N -1 0 443.521 3.151 40 0 IGABRM O=C(COc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000256027896 568663139 /nfs/dbraw/zinc/66/31/39/568663139.db2.gz IUOYESFHKVWOSA-GOTSBHOMSA-N -1 0 445.471 3.332 40 0 IGABRM C[C@@]1(NC(=O)CCO)C[C@H](c2ccc(F)cc2OCC(=O)[O-])O[C@H](c2ccc(F)cc2)C1 ZINC000257269365 568697303 /nfs/dbraw/zinc/69/73/03/568697303.db2.gz MPQOHPFINDBHQP-MZKRTTBSSA-N -1 0 449.450 3.278 40 0 IGABRM COc1cccc(C(=O)[O-])c1OCC(=O)N(CCCn1ccnc1)Cc1ccccc1F ZINC000257274872 568699856 /nfs/dbraw/zinc/69/98/56/568699856.db2.gz NMYLVRCCQQVBNO-UHFFFAOYSA-N -1 0 441.459 3.227 40 0 IGABRM COc1cccc(C(=O)[O-])c1OCC(=O)N(CCCn1ccnc1)Cc1ccc(F)cc1 ZINC000257290812 568706994 /nfs/dbraw/zinc/70/69/94/568706994.db2.gz QEKYOGDKNSPDIG-UHFFFAOYSA-N -1 0 441.459 3.227 40 0 IGABRM O=C([O-])c1cccc(O[C@@H]2CN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)C[C@H]2O)c1 ZINC000257309365 568715100 /nfs/dbraw/zinc/71/51/00/568715100.db2.gz UAQNDEIRWDHZLC-DHIUTWEWSA-N -1 0 448.475 3.240 40 0 IGABRM O=C([O-])CN(Cc1ccc(F)cc1)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 ZINC000257312750 568716758 /nfs/dbraw/zinc/71/67/58/568716758.db2.gz UPJIFEQOVITEAC-CZAAIQMYSA-N -1 0 432.467 3.410 40 0 IGABRM O=C([O-])c1cccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(F)cc4)no3)CC2)c1 ZINC000001359267 568897855 /nfs/dbraw/zinc/89/78/55/568897855.db2.gz LHESTYQCVRGBDD-UHFFFAOYSA-N -1 0 431.445 3.142 40 0 IGABRM CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)ccc1OCC(=O)[O-] ZINC000006600557 568935640 /nfs/dbraw/zinc/93/56/40/568935640.db2.gz HPOJGEFOUKUOBP-OAQYLSRUSA-N -1 0 439.468 3.124 40 0 IGABRM C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261364377 569174518 /nfs/dbraw/zinc/17/45/18/569174518.db2.gz LDMNQOUVLIDBCZ-HXUWFJFHSA-O -1 0 435.485 3.026 40 0 IGABRM Cc1ccsc1C[N@@H+]1CCc2nc([C@H]3CCCN3C(=O)C[C@H]3CCCO3)[nH]c(=O)c2C1 ZINC000253599788 569209053 /nfs/dbraw/zinc/20/90/53/569209053.db2.gz UNNMZLDFUWJFHS-VQIMIIECSA-N -1 0 442.585 3.343 40 0 IGABRM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCC#N ZINC000009972524 569220225 /nfs/dbraw/zinc/22/02/25/569220225.db2.gz AUWMTCALSLKZQM-OQLLNIDSSA-N -1 0 427.869 3.082 40 0 IGABRM Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000009974072 569220492 /nfs/dbraw/zinc/22/04/92/569220492.db2.gz UQPZDAGIUKEJQW-NHCUHLMSSA-N -1 0 447.443 3.469 40 0 IGABRM CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)[O-])cc3OC)nc2N1C1CCCC1 ZINC000035997756 523130948 /nfs/dbraw/zinc/13/09/48/523130948.db2.gz AMLPCXFISSPPBJ-MRXNPFEDSA-N -1 0 425.489 3.431 40 0 IGABRM O=C([O-])[C@H]1Sc2c(sc(=O)n2Cc2ccccc2)[C@@H]2c3ccccc3OC(=O)[C@H]12 ZINC000011990647 526335985 /nfs/dbraw/zinc/33/59/85/526335985.db2.gz BCVYKZKWAFPITF-VYDXJSESSA-N -1 0 425.487 3.184 40 0 IGABRM O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O ZINC000408589643 555945145 /nfs/dbraw/zinc/94/51/45/555945145.db2.gz FFNSOCXJVOVXGG-OVCLIPMQSA-N -1 0 449.232 3.145 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000408593772 555959824 /nfs/dbraw/zinc/95/98/24/555959824.db2.gz RFDWOQWQGMOFCA-CXUHLZMHSA-N -1 0 430.844 3.295 40 0 IGABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000408594196 555960241 /nfs/dbraw/zinc/96/02/41/555960241.db2.gz SVKAWRVQAHTRFM-VIZOYTHASA-N -1 0 434.807 3.044 40 0 IGABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCCn2ccnc2)ccc1Cl ZINC000408620674 555989566 /nfs/dbraw/zinc/98/95/66/555989566.db2.gz QJAJNSUAHCEWKR-UHFFFAOYSA-N -1 0 432.933 3.466 40 0 IGABRM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCCOC)cc1OCC ZINC000408695157 556097357 /nfs/dbraw/zinc/09/73/57/556097357.db2.gz RBROJUVWJUMHFQ-UHFFFAOYSA-N -1 0 436.530 3.051 40 0 IGABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1 ZINC000010009045 556320994 /nfs/dbraw/zinc/32/09/94/556320994.db2.gz HNIUSVLINLOKMQ-UHFFFAOYSA-N -1 0 447.557 3.164 40 0 IGABRM COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1cc(C)ccc1C ZINC000016153384 556585822 /nfs/dbraw/zinc/58/58/22/556585822.db2.gz GJJVTQOAAOONQM-UHFFFAOYSA-N -1 0 438.571 3.287 40 0 IGABRM O=C([O-])C[C@@H]1CCN(C(=O)COc2ccccc2)C[C@@H]1Cc1nc2cc(F)ccc2[nH]1 ZINC000514289752 556623929 /nfs/dbraw/zinc/62/39/29/556623929.db2.gz ZXWYPKDJRVLUHV-HOTGVXAUSA-N -1 0 425.460 3.263 40 0 biogenic,in-vitro IGABRM CCOP(=O)(OCC)C(C(=O)OC)=C([O-])C(=O)Nc1ccc(Cl)cc1Cl ZINC000017211238 556673352 /nfs/dbraw/zinc/67/33/52/556673352.db2.gz WUPIDXQOYUEVQZ-CYBMUJFWSA-N -1 0 426.189 3.309 40 0 IGABRM Cc1ccccc1CSCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000044886151 556675918 /nfs/dbraw/zinc/67/59/18/556675918.db2.gz NSFBUTCEYPSLAU-UHFFFAOYSA-N -1 0 428.539 3.458 40 0 IGABRM Cc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1 ZINC000408970622 556904442 /nfs/dbraw/zinc/90/44/42/556904442.db2.gz JKRMJTANXMVWSO-NRFANRHFSA-N -1 0 433.464 3.341 40 0 IGABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)C[C@@H]2Oc3ccccc3NC2=O)cc1 ZINC000408973464 556904778 /nfs/dbraw/zinc/90/47/78/556904778.db2.gz SLYKDQIQPFZDBC-NRFANRHFSA-N -1 0 449.463 3.041 40 0 IGABRM COC(=O)C(=Cc1cc(Cl)c(OCc2ccc(C(=O)[O-])cc2)c(OC)c1)C(=O)OC ZINC000409063554 556940658 /nfs/dbraw/zinc/94/06/58/556940658.db2.gz CEKTWRIWKDZYRG-UHFFFAOYSA-N -1 0 434.828 3.355 40 0 IGABRM O=C([O-])COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O ZINC000409155416 556979703 /nfs/dbraw/zinc/97/97/03/556979703.db2.gz RBSQKNOJVAXKFH-LZYBPNLTSA-N -1 0 446.868 3.478 40 0 IGABRM Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(=O)[O-])C1=O ZINC000409166604 556982499 /nfs/dbraw/zinc/98/24/99/556982499.db2.gz FOBFMSCPEQJEFE-LICLKQGHSA-N -1 0 426.450 3.133 40 0 IGABRM CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020107643 556983751 /nfs/dbraw/zinc/98/37/51/556983751.db2.gz JAEIYHAKNAJTEY-LJQANCHMSA-N -1 0 442.497 3.082 40 0 IGABRM CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000103769420 557140248 /nfs/dbraw/zinc/14/02/48/557140248.db2.gz HAJBYVOIZBOIHX-PKOBYXMFSA-N -1 0 425.872 3.254 40 0 IGABRM COc1ccc(OC)c(CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000025822343 557227764 /nfs/dbraw/zinc/22/77/64/557227764.db2.gz YOQOKDZSZXBBBN-UHFFFAOYSA-N -1 0 432.523 3.496 40 0 IGABRM CC[C@H](C)C(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C(C)C)CC3 ZINC000100234766 557253620 /nfs/dbraw/zinc/25/36/20/557253620.db2.gz LXFPBZRCPCFRKP-HNAYVOBHSA-N -1 0 427.549 3.075 40 0 IGABRM CC[C@@H](C)C(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C(C)C)CC3 ZINC000100234763 557253707 /nfs/dbraw/zinc/25/37/07/557253707.db2.gz LXFPBZRCPCFRKP-DNVCBOLYSA-N -1 0 427.549 3.075 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4Cc4cccc(F)c4F)[n-]n3c(=O)c2C1 ZINC000100243024 557254880 /nfs/dbraw/zinc/25/48/80/557254880.db2.gz GYXKNLYBRNBCCJ-FQEVSTJZSA-N -1 0 441.482 3.345 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4Cc4ccc(F)c(F)c4)[n-]n3c(=O)c2C1 ZINC000100243010 557255071 /nfs/dbraw/zinc/25/50/71/557255071.db2.gz MNHRZXFASMCPCY-NRFANRHFSA-N -1 0 441.482 3.345 40 0 IGABRM O=S(=O)(NC[C@H]1CC[C@H](c2ccnc([N-]c3ncccn3)n2)CC1)c1ccc(F)cc1 ZINC000100707486 557270754 /nfs/dbraw/zinc/27/07/54/557270754.db2.gz HXQRXZGFJDPVBF-IYBDPMFKSA-N -1 0 442.520 3.402 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]CCCc2ccc(Cl)cc2)s1)c1ccccc1 ZINC000223116074 557433677 /nfs/dbraw/zinc/43/36/77/557433677.db2.gz OJKAZBYTISYVQJ-UHFFFAOYSA-N -1 0 436.946 3.355 40 0 IGABRM CCOC(=O)c1cc([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)ccc1Cl ZINC000223390278 557466044 /nfs/dbraw/zinc/46/60/44/557466044.db2.gz VZZRMEVAPAPTRM-UHFFFAOYSA-N -1 0 446.938 3.154 40 0 IGABRM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccccc1C(=O)NCc1cccnc1 ZINC000224046511 557551206 /nfs/dbraw/zinc/55/12/06/557551206.db2.gz XGLXFAWGMRPHTD-UHFFFAOYSA-N -1 0 431.901 3.474 40 0 IGABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CCSCc2ccc(Cl)cc2)s1 ZINC000224665300 557638064 /nfs/dbraw/zinc/63/80/64/557638064.db2.gz CJSQTUIXBKDLPI-UHFFFAOYSA-N -1 0 449.023 3.388 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(F)cc2F)cc1Br ZINC000224884182 557662302 /nfs/dbraw/zinc/66/23/02/557662302.db2.gz PUWUKWRYKFVLDD-UHFFFAOYSA-N -1 0 436.230 3.016 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(C)cc3)s2)cc1C(=O)NC(C)C ZINC000225098310 557687744 /nfs/dbraw/zinc/68/77/44/557687744.db2.gz HTAMDHDAQGPWTE-UHFFFAOYSA-N -1 0 446.554 3.461 40 0 IGABRM CCc1ccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 ZINC000225167003 557695162 /nfs/dbraw/zinc/69/51/62/557695162.db2.gz PJOIZYSNJGGJSN-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(Cl)cc3)s2)cc1 ZINC000225170911 557695673 /nfs/dbraw/zinc/69/56/73/557695673.db2.gz FLUDMWDCQSNKCO-UHFFFAOYSA-N -1 0 429.932 3.063 40 0 IGABRM Cc1cccc(CSCC[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1 ZINC000225684943 557763198 /nfs/dbraw/zinc/76/31/98/557763198.db2.gz WXSKUNZUMAQBPH-UHFFFAOYSA-N -1 0 428.605 3.043 40 0 IGABRM O=C([O-])CNc1nc(NCc2ccc(F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329068320 568810964 /nfs/dbraw/zinc/81/09/64/568810964.db2.gz YPHMSBYWUIPTAT-UHFFFAOYSA-N -1 0 436.365 3.134 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc(Cl)c2)cc1Br ZINC000224876473 569182418 /nfs/dbraw/zinc/18/24/18/569182418.db2.gz UCQNXXWZACGFCF-UHFFFAOYSA-N -1 0 434.695 3.391 40 0 IGABRM O=C([O-])[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1ccccc1 ZINC000009972754 569220207 /nfs/dbraw/zinc/22/02/07/569220207.db2.gz USWMOUXRLPPGTA-WOJBJXKFSA-N -1 0 433.416 3.161 40 0 IGABRM COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4C(=O)[O-])[C@@H]3C2=O)cc1 ZINC000009307453 569295252 /nfs/dbraw/zinc/29/52/52/569295252.db2.gz IJYVDSXEAORJEH-BDTNDASRSA-N -1 0 444.443 3.445 40 0 IGABRM O=C([O-])c1nn(-c2ccccc2C(F)(F)F)nc1N1CCN(Cc2ccccc2)CC1 ZINC000256045893 569300953 /nfs/dbraw/zinc/30/09/53/569300953.db2.gz BOSSRFPYPZSIBS-UHFFFAOYSA-N -1 0 431.418 3.307 40 0 IGABRM COC[C@@]1(C(=O)[O-])[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000242614838 569462035 /nfs/dbraw/zinc/46/20/35/569462035.db2.gz PJMDWCXVTCHQIS-LMMKCTJWSA-N -1 0 439.327 3.415 40 0 IGABRM COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1Cc1ccc(C(=O)[O-])cc1 ZINC000020464516 523807748 /nfs/dbraw/zinc/80/77/48/523807748.db2.gz LFZFGBONPOULKL-FQEVSTJZSA-N -1 0 439.899 3.383 40 0 biogenic,in-vitro IGABRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1c(C)cc(C)cc1C ZINC000022523827 525052911 /nfs/dbraw/zinc/05/29/11/525052911.db2.gz LXWDPOXRIGKYSF-UHFFFAOYSA-N -1 0 426.560 3.108 40 0 IGABRM CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001579839 555704045 /nfs/dbraw/zinc/70/40/45/555704045.db2.gz OFRAUBNHWUYJIM-LEWJYISDSA-N -1 0 437.496 3.231 40 0 IGABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)C(=O)Nc2ccc(F)cc2)cc1 ZINC000408562315 555905342 /nfs/dbraw/zinc/90/53/42/555905342.db2.gz OUKQZYBLJFLMQP-UHFFFAOYSA-N -1 0 425.416 3.029 40 0 IGABRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(OC)c(OC)cc1C(=O)OC ZINC000408595398 555961706 /nfs/dbraw/zinc/96/17/06/555961706.db2.gz QDLJSJNBXUAJGJ-UHFFFAOYSA-N -1 0 429.878 3.343 40 0 IGABRM CCCc1nc(SC(=Cc2ccc(OCC(=O)OCC)c(OCC)c2)C(=O)[O-])n[nH]1 ZINC000408630708 556001684 /nfs/dbraw/zinc/00/16/84/556001684.db2.gz CDVZRBFQGDTVOE-WJDWOHSUSA-N -1 0 435.502 3.316 40 0 IGABRM CC(C)[C@@H](NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000005706590 556063607 /nfs/dbraw/zinc/06/36/07/556063607.db2.gz RTEFHCPDQQIYHA-WOJBJXKFSA-N -1 0 444.553 3.440 40 0 IGABRM CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)NC(C)C)c1 ZINC000013676834 556554482 /nfs/dbraw/zinc/55/44/82/556554482.db2.gz JUCNEKLYYUUVNJ-HNNXBMFYSA-N -1 0 447.557 3.163 40 0 IGABRM COCc1nn2c(nnc3c(=O)n([C@@H](C(=O)[O-])C(C)C)ccc32)c1-c1ccc(Cl)cc1 ZINC000040396160 556638658 /nfs/dbraw/zinc/63/86/58/556638658.db2.gz TXYGDWVYSIQAFJ-GOSISDBHSA-N -1 0 441.875 3.188 40 0 IGABRM COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(C)c1 ZINC000054360545 556730422 /nfs/dbraw/zinc/73/04/22/556730422.db2.gz VJNFCZWMDKZGMH-UHFFFAOYSA-N -1 0 433.511 3.278 40 0 IGABRM CCc1nnc([N-]S(=O)(=O)c2ccc(NCc3cc4ccccc4[nH]c3=O)cc2)s1 ZINC000019523683 556781076 /nfs/dbraw/zinc/78/10/76/556781076.db2.gz LOUJNBCWLGPJIE-UHFFFAOYSA-N -1 0 441.538 3.355 40 0 IGABRM O=C([O-])c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)cc1 ZINC000409201371 557000569 /nfs/dbraw/zinc/00/05/69/557000569.db2.gz MGCOVBKKABBZBK-WOJGMQOQSA-N -1 0 449.394 3.315 40 0 IGABRM CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409243462 557033389 /nfs/dbraw/zinc/03/33/89/557033389.db2.gz YVOLRKSLADGNPZ-NTEUORMPSA-N -1 0 429.878 3.275 40 0 IGABRM Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])cc2)cc1 ZINC000006156123 557126423 /nfs/dbraw/zinc/12/64/23/557126423.db2.gz ZKCWDXWYHUSYGY-ITKAJJHTSA-N -1 0 426.494 3.257 40 0 IGABRM O=C(CN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2[O-])C1=O)N1CCCC1 ZINC000106769646 557161769 /nfs/dbraw/zinc/16/17/69/557161769.db2.gz CMCKMQZAHUSUTK-SDQBBNPISA-N -1 0 445.722 3.467 40 0 IGABRM Cc1cc(C)nc(-n2[n-]c3[nH]c(COc4ccc(Cl)cc4Cl)cc(=O)c3c2=O)n1 ZINC000009926403 557193815 /nfs/dbraw/zinc/19/38/15/557193815.db2.gz ZNROQLDDFNZEIC-UHFFFAOYSA-N -1 0 432.267 3.300 40 0 IGABRM O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C([O-])c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000170620736 557217184 /nfs/dbraw/zinc/21/71/84/557217184.db2.gz PNXMQEFBAFLEDF-XEZPLFJOSA-N -1 0 433.308 3.204 40 0 IGABRM CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)CC5CCCC5)CC4)[n-]n3c(=O)c2C1 ZINC000100242818 557254439 /nfs/dbraw/zinc/25/44/39/557254439.db2.gz UVYFIAWMOZAIHO-UHFFFAOYSA-N -1 0 439.560 3.016 40 0 IGABRM C[C@H](Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101247539 557298258 /nfs/dbraw/zinc/29/82/58/557298258.db2.gz KHZBGCXATFJJRM-HRCADAONSA-N -1 0 427.497 3.446 40 0 IGABRM COC(=O)CSc1nnc([N-]S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)s1 ZINC000222644802 557367696 /nfs/dbraw/zinc/36/76/96/557367696.db2.gz BVZQFMUPGYLJGU-UHFFFAOYSA-N -1 0 428.344 3.052 40 0 IGABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(C)c(C)c3)cc2)n1 ZINC000111892455 557368820 /nfs/dbraw/zinc/36/88/20/557368820.db2.gz BABLFGNJOXJDEU-UHFFFAOYSA-N -1 0 426.498 3.220 40 0 IGABRM O=C([O-])CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(Br)cc1 ZINC000113877392 557377564 /nfs/dbraw/zinc/37/75/64/557377564.db2.gz LAXCPDPLBWZDFA-UHFFFAOYSA-N -1 0 449.120 3.492 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCSC3CCCCC3)s2)cc1 ZINC000223145240 557438862 /nfs/dbraw/zinc/43/88/62/557438862.db2.gz AHLLYROOCNOSGN-UHFFFAOYSA-N -1 0 440.616 3.443 40 0 IGABRM CCOc1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(C)=O)cc1NC(C)=O ZINC000223261610 557452299 /nfs/dbraw/zinc/45/22/99/557452299.db2.gz JZPYYWKFBMNMBS-UHFFFAOYSA-N -1 0 436.486 3.064 40 0 IGABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2cc(C(C)C)c(OC)cc2C)s1 ZINC000223343119 557460663 /nfs/dbraw/zinc/46/06/63/557460663.db2.gz MFCSOXITRWJNCU-UHFFFAOYSA-N -1 0 431.561 3.044 40 0 IGABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-][C@H]2CCCc3ccccc32)s1 ZINC000223453833 557473880 /nfs/dbraw/zinc/47/38/80/557473880.db2.gz JCVLKEPATVATNF-KRWDZBQOSA-N -1 0 428.539 3.455 40 0 IGABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2nnc(-c3ccccc3)s2)s1)c1ccccc1 ZINC000223509195 557480696 /nfs/dbraw/zinc/48/06/96/557480696.db2.gz GEGVSQSJDNWGID-UHFFFAOYSA-N -1 0 444.523 3.110 40 0 IGABRM CC1(C)CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NC[C@@H]3CCCO3)ccc2O1 ZINC000223667042 557499482 /nfs/dbraw/zinc/49/94/82/557499482.db2.gz VVWMHERBAAZBQC-KRWDZBQOSA-N -1 0 444.553 3.500 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@@H]3CCCc4ccccc43)s2)c1 ZINC000223692139 557502814 /nfs/dbraw/zinc/50/28/14/557502814.db2.gz PSHQLPIMABRBNX-QGZVFWFLSA-N -1 0 428.539 3.455 40 0 IGABRM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NC3CCCCC3)ccc21 ZINC000223844509 557519739 /nfs/dbraw/zinc/51/97/39/557519739.db2.gz VYTFPHUKUBQHSB-UHFFFAOYSA-N -1 0 441.553 3.459 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2nnc(SCC(C)C)s2)cc1C(=O)NC(C)C ZINC000223958217 557534646 /nfs/dbraw/zinc/53/46/46/557534646.db2.gz LXZAAEIFIPUVPW-UHFFFAOYSA-N -1 0 444.604 3.234 40 0 IGABRM Cc1ccc(SCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000224088723 557559133 /nfs/dbraw/zinc/55/91/33/557559133.db2.gz ZWHPYHLLDGBIFH-UHFFFAOYSA-N -1 0 448.595 3.478 40 0 IGABRM CCn1c(=O)sc2cc([N-]S(=O)(=O)c3cc(C(=O)OC)ccc3Cl)ccc21 ZINC000225122534 557689712 /nfs/dbraw/zinc/68/97/12/557689712.db2.gz YFKLNPSAVKOBPD-UHFFFAOYSA-N -1 0 426.903 3.324 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCOc3ccc(C)c(C)c3)s2)cc1 ZINC000225180525 557697001 /nfs/dbraw/zinc/69/70/01/557697001.db2.gz MHXXBNHRGWBMRV-UHFFFAOYSA-N -1 0 446.554 3.073 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2nnc(SC(C)C)s2)cc1C(=O)N1CCCC1 ZINC000225872208 557787502 /nfs/dbraw/zinc/78/75/02/557787502.db2.gz MMJJUJFIAQYEJH-UHFFFAOYSA-N -1 0 442.588 3.084 40 0 IGABRM COc1cccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409238494 568620704 /nfs/dbraw/zinc/62/07/04/568620704.db2.gz ALUOFEPHBINWIP-KPENOIPVSA-N -1 0 430.844 3.293 40 0 IGABRM Cc1[nH]c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2c1C(C)C ZINC000257272942 568698945 /nfs/dbraw/zinc/69/89/45/568698945.db2.gz NEMQBDZGLPTFEE-UHFFFAOYSA-N -1 0 434.539 3.122 40 0 IGABRM CC(C)CN1C(=O)C2(C[C@@H]1Cc1cccc(F)c1)CCN(C(=O)CCCC(=O)[O-])CC2 ZINC000257277803 568701028 /nfs/dbraw/zinc/70/10/28/568701028.db2.gz NZLSRPPUODMDJR-FQEVSTJZSA-N -1 0 432.536 3.489 40 0 IGABRM Cc1ccc(N2C(=O)CS[C@@H]2c2ccc(OC(=O)C[C@@H]3SC(=O)[N-]C3=O)cc2)cc1 ZINC000015057262 568893196 /nfs/dbraw/zinc/89/31/96/568893196.db2.gz NLZOCIKHPVFHGF-OXJNMPFZSA-N -1 0 442.518 3.421 40 0 IGABRM CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC[C@H]3C)[nH]c(=O)c21 ZINC000253569532 569208861 /nfs/dbraw/zinc/20/88/61/569208861.db2.gz MKSQUBAFHWFNMZ-ZIAGYGMSSA-N -1 0 425.489 3.024 40 0 IGABRM Cc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)[O-] ZINC000009973958 569220381 /nfs/dbraw/zinc/22/03/81/569220381.db2.gz WOVLOQICMRNNMF-LEWJYISDSA-N -1 0 447.443 3.469 40 0 IGABRM O=C([O-])c1nn(-c2ccccc2C(F)(F)F)nc1N1CCN(c2ccccc2F)CC1 ZINC000256046260 569300921 /nfs/dbraw/zinc/30/09/21/569300921.db2.gz DUQFXJKOUGJFQO-UHFFFAOYSA-N -1 0 435.381 3.450 40 0 IGABRM COC[C@@]1(C(=O)[O-])[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218231719 569456841 /nfs/dbraw/zinc/45/68/41/569456841.db2.gz PJMDWCXVTCHQIS-JENIJYKNSA-N -1 0 439.327 3.415 40 0 IGABRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000020453519 525053564 /nfs/dbraw/zinc/05/35/64/525053564.db2.gz SWJHEJAKKAGPSS-UHFFFAOYSA-N -1 0 434.539 3.336 40 0 IGABRM O=C([O-])COc1ccccc1[C@H]1c2c(O)n(-c3ccccc3)c(O)c2ON1c1ccccc1 ZINC000020501865 527619558 /nfs/dbraw/zinc/61/95/58/527619558.db2.gz QRDNEVXKPVQSKQ-XPWALMASSA-N -1 0 444.443 3.201 40 0 IGABRM Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000001912841 555724430 /nfs/dbraw/zinc/72/44/30/555724430.db2.gz DKZZABIZKREMCS-UHFFFAOYSA-N -1 0 426.498 3.220 40 0 IGABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000408590791 555950184 /nfs/dbraw/zinc/95/01/84/555950184.db2.gz HXLKTVMDTREXAA-LZYBPNLTSA-N -1 0 430.844 3.213 40 0 IGABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC(C)C)cc1 ZINC000408604285 555974088 /nfs/dbraw/zinc/97/40/88/555974088.db2.gz LTATZWSQURIMLO-ZDUSSCGKSA-N -1 0 426.922 3.441 40 0 IGABRM COc1ccc(NC(=O)c2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)c(OC)c1 ZINC000408669554 556058685 /nfs/dbraw/zinc/05/86/85/556058685.db2.gz HQGRCJZAJHZRNC-UHFFFAOYSA-N -1 0 446.415 3.455 40 0 IGABRM COc1cc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c(OC)cc1Cl ZINC000013679395 556556148 /nfs/dbraw/zinc/55/61/48/556556148.db2.gz CBEWHVMGYKXTCF-UHFFFAOYSA-N -1 0 442.921 3.305 40 0 IGABRM O=C([O-])CNc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2cc(F)cc(F)c2)n1 ZINC000016429841 556607287 /nfs/dbraw/zinc/60/72/87/556607287.db2.gz HMYLJIAVQFSBQR-UHFFFAOYSA-N -1 0 443.801 3.214 40 0 IGABRM COc1ccc(C(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](Cc3nc4cc(OC)ccc4[nH]3)C2)cc1 ZINC000514288414 556624602 /nfs/dbraw/zinc/62/46/02/556624602.db2.gz DFKCHUHHYKWAGO-IRXDYDNUSA-N -1 0 437.496 3.376 40 0 biogenic,in-vitro IGABRM CCN(Cc1ncc(C(=O)[O-])c(N2CCCCC2)n1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000049469266 556705772 /nfs/dbraw/zinc/70/57/72/556705772.db2.gz PLVIFGZWWFSQKC-UHFFFAOYSA-N -1 0 438.937 3.029 40 0 IGABRM COC(=O)C(=Cc1cc(Br)ccc1OCc1ccc(C(=O)[O-])cc1)C(=O)OC ZINC000409064197 556940836 /nfs/dbraw/zinc/94/08/36/556940836.db2.gz CCFSSTHZPBGHIU-UHFFFAOYSA-N -1 0 449.253 3.456 40 0 IGABRM CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000019934059 556950152 /nfs/dbraw/zinc/95/01/52/556950152.db2.gz ZJELKTSIYYFVOX-IBGZPJMESA-N -1 0 442.497 3.082 40 0 IGABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(F)cc3)cc2)n1 ZINC000020049908 556974525 /nfs/dbraw/zinc/97/45/25/556974525.db2.gz PYQUCBJAAQOTFO-HNNXBMFYSA-N -1 0 444.488 3.439 40 0 IGABRM CCOc1ccc(C(=O)NC(=S)NCc2ccc(C(=O)[O-])cc2)cc1Br ZINC000020152972 556992652 /nfs/dbraw/zinc/99/26/52/556992652.db2.gz LNYBVKSJUOJVLG-UHFFFAOYSA-N -1 0 437.315 3.351 40 0 IGABRM O=C(OC1=C([O-])N(c2ccccc2F)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409303056 557055894 /nfs/dbraw/zinc/05/58/94/557055894.db2.gz GNYHGMHQQIOVJT-PMACEKPBSA-N -1 0 433.391 3.150 40 0 IGABRM O=C(OC1=C([O-])N(c2ccc(F)cc2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409306167 557058740 /nfs/dbraw/zinc/05/87/40/557058740.db2.gz OLJMORHAIRUQJF-WOJBJXKFSA-N -1 0 433.391 3.150 40 0 IGABRM CC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCc1ccc(OC)c(OC)c1 ZINC000217429778 557168929 /nfs/dbraw/zinc/16/89/29/557168929.db2.gz VRTRQKVGUCDKJM-AWEZNQCLSA-N -1 0 436.530 3.133 40 0 IGABRM CCCCNS(=O)(=O)c1ccc(NCCc2ccc(OC)c(OC)c2)c(C(=O)[O-])c1 ZINC000217550823 557171085 /nfs/dbraw/zinc/17/10/85/557171085.db2.gz LCCNTJFLHIYBQU-UHFFFAOYSA-N -1 0 436.530 3.135 40 0 IGABRM CC(C)C(=O)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(Cc1cccnc1)CC3 ZINC000100233778 557250991 /nfs/dbraw/zinc/25/09/91/557250991.db2.gz CDQIOMHMTQNONM-OAQYLSRUSA-N -1 0 434.544 3.098 40 0 IGABRM COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C1=O ZINC000409068847 557289236 /nfs/dbraw/zinc/28/92/36/557289236.db2.gz JJBFDVRLNWJPPK-IGCGCMMHSA-N -1 0 434.253 3.055 40 0 IGABRM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1cc(S(=O)(=O)N(C)C)ccc1C ZINC000223014294 557415548 /nfs/dbraw/zinc/41/55/48/557415548.db2.gz GWYBHJLMIOSMNM-UHFFFAOYSA-N -1 0 426.560 3.178 40 0 IGABRM O=C([O-])c1cccc(NC(=S)NC(=O)c2ccc(I)cc2)c1 ZINC000017094714 557484801 /nfs/dbraw/zinc/48/48/01/557484801.db2.gz FXPWUOLTLKISMP-UHFFFAOYSA-N -1 0 426.235 3.116 40 0 IGABRM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1 ZINC000223663569 557499196 /nfs/dbraw/zinc/49/91/96/557499196.db2.gz XNLFJLWYHLBFJK-UHFFFAOYSA-N -1 0 433.482 3.164 40 0 IGABRM CCOc1ccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000223667861 557499705 /nfs/dbraw/zinc/49/97/05/557499705.db2.gz LLOMDABZKCMEJA-UHFFFAOYSA-N -1 0 446.554 3.100 40 0 IGABRM Cc1ccc(SCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000225694694 557765091 /nfs/dbraw/zinc/76/50/91/557765091.db2.gz TWWTYFUHDXQNNJ-UHFFFAOYSA-N -1 0 434.568 3.169 40 0 IGABRM CCn1cc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3=C(C)C)[C@@H]2C(=O)[O-])c(C(=O)NC2CCCC2)n1 ZINC000225695553 557765369 /nfs/dbraw/zinc/76/53/69/557765369.db2.gz GWOLHPRCLHZMIN-OHQAAIJDSA-N -1 0 428.533 3.207 40 0 IGABRM CCCn1c2ccc(S(=O)(=O)[N-]c3cc(C(=O)OC)ccc3OC)cc2sc1=O ZINC000225734498 557770499 /nfs/dbraw/zinc/77/04/99/557770499.db2.gz VVLNERXJPBKYEX-UHFFFAOYSA-N -1 0 436.511 3.069 40 0 IGABRM CC(=O)N[C@H]1C[C@@H](C(=O)[O-])N(CC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000257277402 568701231 /nfs/dbraw/zinc/70/12/31/568701231.db2.gz NXURUTIIARGWAF-BJLQDIEVSA-N -1 0 449.429 3.049 40 0 IGABRM O=C([O-])CNc1nc(Nc2cccc(F)c2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328992565 568808508 /nfs/dbraw/zinc/80/85/08/568808508.db2.gz IWXOJMIXGWBEAB-UHFFFAOYSA-N -1 0 440.328 3.404 40 0 IGABRM Cc1nnc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2)s1 ZINC000027986968 568895307 /nfs/dbraw/zinc/89/53/07/568895307.db2.gz ZBDXBNINDAGJHA-UHFFFAOYSA-N -1 0 438.556 3.065 40 0 IGABRM CC(=O)O[C@@H]1CC[C@@]2(COS(=O)(=O)[O-])C(=CC[C@@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@H]32)C1 ZINC000253597035 569209062 /nfs/dbraw/zinc/20/90/62/569209062.db2.gz ZEQNQHAATGHLFA-XGFOFXRLSA-N -1 0 426.531 3.250 40 0 IGABRM COc1ccc([C@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000008763681 569290338 /nfs/dbraw/zinc/29/03/38/569290338.db2.gz IANOFGIXLFMBEJ-CPUCHLNUSA-N -1 0 446.472 3.034 40 0 IGABRM CCn1cc(NC(=O)[C@@H]2[C@H]3CC[C@H](C3=C(C)C)[C@@H]2C(=O)[O-])c(C(=O)NCc2ccco2)n1 ZINC000019631737 569324312 /nfs/dbraw/zinc/32/43/12/569324312.db2.gz HGEZERJUKQNCAJ-SFUIVIKGSA-N -1 0 440.500 3.058 40 0 IGABRM CCCCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000016638546 520231270 /nfs/dbraw/zinc/23/12/70/520231270.db2.gz FQRBACHETCPPJL-UHFFFAOYSA-N -1 0 436.482 3.095 40 0 IGABRM COC(=O)c1ccc(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])cc1 ZINC000408633551 556008468 /nfs/dbraw/zinc/00/84/68/556008468.db2.gz NUIGADVLVNCZAR-IUXPMGMMSA-N -1 0 441.465 3.493 40 0 IGABRM COC(=O)[C@]([N-]c1nccs1)(NC(=O)c1ccc(Br)cc1)C(F)(F)F ZINC000015304020 556517193 /nfs/dbraw/zinc/51/71/93/556517193.db2.gz WORFVATUHSJVKL-CYBMUJFWSA-N -1 0 438.225 3.179 40 0 IGABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC(C)C ZINC000032602157 556542628 /nfs/dbraw/zinc/54/26/28/556542628.db2.gz ULTNKCKGFQVIOY-UHFFFAOYSA-N -1 0 427.320 3.397 40 0 IGABRM O=C(COc1cccc2ccccc21)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000016024825 556576250 /nfs/dbraw/zinc/57/62/50/556576250.db2.gz MVPZVPPGSHFEQI-UHFFFAOYSA-N -1 0 434.477 3.448 40 0 IGABRM COc1ccc2[nH]c(C[C@H]3CN(C(=O)COc4ccccc4)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514288343 556624737 /nfs/dbraw/zinc/62/47/37/556624737.db2.gz ACAMGJRYBQJFGL-IRXDYDNUSA-N -1 0 437.496 3.132 40 0 biogenic,in-vitro IGABRM Cc1nn2c(nnc3c2ccn([C@@H](Cc2ccccc2)C(=O)[O-])c3=O)c1-c1ccccc1 ZINC000040390979 556637581 /nfs/dbraw/zinc/63/75/81/556637581.db2.gz HZZVGUGHTPSUGB-IBGZPJMESA-N -1 0 425.448 3.283 40 0 IGABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4C(=O)CCC4CCCC4)[n-]n3c(=O)c2C1 ZINC000019017927 556692758 /nfs/dbraw/zinc/69/27/58/556692758.db2.gz SOSFJEKXGFPJCU-NRFANRHFSA-N -1 0 439.560 3.364 40 0 IGABRM COc1cccc(CN(CC(=O)[O-])C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(F)cc3)CC2)c1 ZINC000257209429 556702227 /nfs/dbraw/zinc/70/22/27/556702227.db2.gz BQIIXOGAHXAXCM-WTNAPCKOSA-N -1 0 444.503 3.279 40 0 IGABRM Cc1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)C2)ccc1Cl ZINC000001347198 556780156 /nfs/dbraw/zinc/78/01/56/556780156.db2.gz SIHOMMPCNHDJPY-OAHLLOKOSA-N -1 0 436.917 3.386 40 0 IGABRM COCCOc1cc2ncnc(Nc3cccc(CC(=O)[O-])c3)c2cc1OCCOC ZINC000067665061 556845721 /nfs/dbraw/zinc/84/57/21/556845721.db2.gz WYPNJRWSAMNEIY-UHFFFAOYSA-N -1 0 427.457 3.051 40 0 in-vitro IGABRM Cc1ccc(COc2ccc(/C=C3/NC(=O)[N-]C3=O)cc2I)cc1 ZINC000409060299 556937311 /nfs/dbraw/zinc/93/73/11/556937311.db2.gz ZHQBZGYRHCZYSZ-OQLLNIDSSA-N -1 0 434.233 3.359 40 0 IGABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccccc2C(=O)NCCc2ccccc2)c1 ZINC000023744656 557113646 /nfs/dbraw/zinc/11/36/46/557113646.db2.gz MUDJIWJHIFZFTA-UHFFFAOYSA-N -1 0 440.521 3.477 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCCOC3CCCCC3)s2)c1 ZINC000222596791 557358568 /nfs/dbraw/zinc/35/85/68/557358568.db2.gz RWDXGXLAMXGNRN-UHFFFAOYSA-N -1 0 438.575 3.117 40 0 IGABRM O=C([O-])CN(c1ccccc1Br)S(=O)(=O)c1ccc(Br)cc1 ZINC000113875693 557377715 /nfs/dbraw/zinc/37/77/15/557377715.db2.gz OQUUPXHJMHEINJ-UHFFFAOYSA-N -1 0 449.120 3.492 40 0 IGABRM CC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 ZINC000222960067 557408430 /nfs/dbraw/zinc/40/84/30/557408430.db2.gz JUAXGWHQXJSWRJ-UHFFFAOYSA-N -1 0 436.902 3.447 40 0 IGABRM Cc1ccc(CSCC[N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1 ZINC000222986144 557412239 /nfs/dbraw/zinc/41/22/39/557412239.db2.gz PGGOKHUWBHJOJK-UHFFFAOYSA-N -1 0 428.605 3.043 40 0 IGABRM CN1C(=O)S/C(=C\c2cc(Br)c([O-])c(I)c2)C1=O ZINC000408819732 557439714 /nfs/dbraw/zinc/43/97/14/557439714.db2.gz RNPOZSROGLYKCM-YWEYNIOJSA-N -1 0 440.056 3.425 40 0 IGABRM COc1ccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000223677447 557500809 /nfs/dbraw/zinc/50/08/09/557500809.db2.gz ROHBXVSCEIOROZ-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000223691973 557502839 /nfs/dbraw/zinc/50/28/39/557502839.db2.gz ZUNPDYYNAZWVFS-UHFFFAOYSA-N -1 0 442.534 3.200 40 0 IGABRM Cc1ccc(OC[C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1C ZINC000223707845 557504608 /nfs/dbraw/zinc/50/46/08/557504608.db2.gz OMMKSUVSYAKBMJ-HNNXBMFYSA-N -1 0 446.554 3.153 40 0 IGABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000223757041 557509897 /nfs/dbraw/zinc/50/98/97/557509897.db2.gz BNUCPNAPCZSJBA-UHFFFAOYSA-N -1 0 436.486 3.436 40 0 IGABRM Cc1cccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c1 ZINC000224765838 557649375 /nfs/dbraw/zinc/64/93/75/557649375.db2.gz DUURNVKXZGWCGP-UHFFFAOYSA-N -1 0 430.555 3.318 40 0 IGABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCOc3ccc(C)cc3C)s2)c1 ZINC000225171201 557695881 /nfs/dbraw/zinc/69/58/81/557695881.db2.gz WBQGZOOJMWMXOL-UHFFFAOYSA-N -1 0 446.554 3.073 40 0 IGABRM Cc1ccc(OC[C@@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000225360452 557713904 /nfs/dbraw/zinc/71/39/04/557713904.db2.gz ZXBJMLNIYDEMCP-OAHLLOKOSA-N -1 0 446.554 3.153 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]CCSC3CCCC3)s2)cc1 ZINC000225478518 557727629 /nfs/dbraw/zinc/72/76/29/557727629.db2.gz XNSGVHWEXDGGHE-UHFFFAOYSA-N -1 0 426.589 3.053 40 0 IGABRM CSCC[C@@H](NC(=O)COc1ccc(C)cc1[C@H]1Cc2ccccc2C(=O)O1)C(=O)[O-] ZINC000256028017 568663037 /nfs/dbraw/zinc/66/30/37/568663037.db2.gz NYVHFMOYXPXZIZ-UYAOXDASSA-N -1 0 443.521 3.151 40 0 IGABRM CCc1cc2c(cc1O[C@H](C)C(=O)NCCC(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256028092 568663040 /nfs/dbraw/zinc/66/30/40/568663040.db2.gz STEQSQCHMVRRCS-GFCCVEGCSA-N -1 0 430.482 3.146 40 0 IGABRM CCc1cc2c(cc1OCC(=O)N[C@@H](CC)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027945 568663129 /nfs/dbraw/zinc/66/31/29/568663129.db2.gz LBIWNLDRZSDEIZ-HNNXBMFYSA-N -1 0 430.482 3.146 40 0 IGABRM CCc1cc2c(cc1OCC(=O)N[C@H](CC)C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027946 568663170 /nfs/dbraw/zinc/66/31/70/568663170.db2.gz LBIWNLDRZSDEIZ-OAHLLOKOSA-N -1 0 430.482 3.146 40 0 IGABRM Cc1cc(C)n(Cc2cccc(C(=O)[N-]S(=O)(=O)c3cccc(Br)c3)c2)n1 ZINC000257215007 568671944 /nfs/dbraw/zinc/67/19/44/568671944.db2.gz COHAEPQUPNULIF-UHFFFAOYSA-N -1 0 448.342 3.429 40 0 IGABRM CCOCc1ccc(C(=O)N2CCO[C@H](c3cccc([N-]c4nncs4)n3)C2)cc1 ZINC000257241661 568684170 /nfs/dbraw/zinc/68/41/70/568684170.db2.gz HYZUQGHLJVTIFJ-SFHVURJKSA-N -1 0 425.514 3.427 40 0 IGABRM O=C([N-]S(=O)(=O)c1cccc(Br)c1)c1cc(Cl)c2c(c1)OCCCO2 ZINC000257316331 568718333 /nfs/dbraw/zinc/71/83/33/568718333.db2.gz VFDHEKIZGTUCGJ-UHFFFAOYSA-N -1 0 446.706 3.383 40 0 IGABRM O=C(CCc1csc([N-]S(=O)(=O)c2ccc(F)cc2)n1)Nc1ccc2c(c1)OCO2 ZINC000016848433 569164198 /nfs/dbraw/zinc/16/41/98/569164198.db2.gz PHBONKMOMHEPEW-UHFFFAOYSA-N -1 0 449.485 3.383 40 0 IGABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)o1 ZINC000107935962 569251814 /nfs/dbraw/zinc/25/18/14/569251814.db2.gz CUDLLBXTEFIKJK-YBEGLDIGSA-N -1 0 436.376 3.117 40 0 IGABRM Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000210666189 569255825 /nfs/dbraw/zinc/25/58/25/569255825.db2.gz OGBQOLDLKRYUMU-LICLKQGHSA-N -1 0 426.450 3.133 40 0 IGABRM CSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365975 569315980 /nfs/dbraw/zinc/31/59/80/569315980.db2.gz WRFULNCJZVCMBU-HNNXBMFYSA-O -1 0 446.306 3.292 40 0 IGABRM CCn1cc(NC(=O)[C@H]2[C@H]3CC[C@H](C3=C(C)C)[C@@H]2C(=O)[O-])c(C(=O)NCc2ccco2)n1 ZINC000019631740 569324279 /nfs/dbraw/zinc/32/42/79/569324279.db2.gz HGEZERJUKQNCAJ-QXGSTGNESA-N -1 0 440.500 3.058 40 0 IGABRM O=C([O-])[C@]1(CO)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218241288 569456838 /nfs/dbraw/zinc/45/68/38/569456838.db2.gz KSZPKOFGBOREMJ-HLLBOEOZSA-N -1 0 445.718 3.106 40 0 IGABRM CCc1cc(=O)n2[n-]c([C@H]3CCCCN3C(=O)c3cc(OC)c(OC)c(OC)c3)cc2n1 ZINC000012161254 523830203 /nfs/dbraw/zinc/83/02/03/523830203.db2.gz AZKNXXFIMWGZKB-QGZVFWFLSA-N -1 0 440.500 3.391 40 0 IGABRM CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000020458412 526054432 /nfs/dbraw/zinc/05/44/32/526054432.db2.gz PSRNKDUYIXETDB-UHFFFAOYSA-N -1 0 435.552 3.405 40 0 IGABRM O=C([O-])[C@@H]1[C@@H](C(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CCC3)[C@H]2CC[C@@H]1O2 ZINC000017098022 526294075 /nfs/dbraw/zinc/29/40/75/526294075.db2.gz FCMMJIAODKQJRQ-BODMPHMZSA-N -1 0 432.542 3.116 40 0 IGABRM CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001579840 555703980 /nfs/dbraw/zinc/70/39/80/555703980.db2.gz OFRAUBNHWUYJIM-RTWAWAEBSA-N -1 0 437.496 3.231 40 0 IGABRM COc1cc([C@@H]2[C@@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)ccc1OC(C)C ZINC000005618883 556060613 /nfs/dbraw/zinc/06/06/13/556060613.db2.gz BHFCGKVIJBLYJA-LEWJYISDSA-N -1 0 429.469 3.495 40 0 IGABRM COc1ccc(OC)c(NC(=O)c2ccccc2N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c1 ZINC000408674435 556067593 /nfs/dbraw/zinc/06/75/93/556067593.db2.gz ZVXGAQWTGFLNNA-UHFFFAOYSA-N -1 0 446.415 3.455 40 0 IGABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 ZINC000408706094 556112554 /nfs/dbraw/zinc/11/25/54/556112554.db2.gz VETYNRVTKXXCLM-UHFFFAOYSA-N -1 0 448.541 3.385 40 0 IGABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1ccc2sc(C(=O)N3CCOCC3)cc2c1 ZINC000408713177 556125589 /nfs/dbraw/zinc/12/55/89/556125589.db2.gz NBOUUDZRIBPETQ-UHFFFAOYSA-N -1 0 446.550 3.492 40 0 IGABRM COc1ccc(N(CCCC(=O)Nc2ccc(C(=O)[O-])cc2)S(C)(=O)=O)cc1Cl ZINC000010337629 556333125 /nfs/dbraw/zinc/33/31/25/556333125.db2.gz KKDJOZAFUUYLNC-UHFFFAOYSA-N -1 0 440.905 3.232 40 0 IGABRM Cc1nn2c(nnc3c2ccn([C@H](Cc2ccccc2)C(=O)[O-])c3=O)c1-c1ccccc1 ZINC000040390982 556637493 /nfs/dbraw/zinc/63/74/93/556637493.db2.gz HZZVGUGHTPSUGB-LJQANCHMSA-N -1 0 425.448 3.283 40 0 IGABRM COc1cc([C@@H]2[C@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)ccc1OC(C)C ZINC000017142547 556669694 /nfs/dbraw/zinc/66/96/94/556669694.db2.gz BHFCGKVIJBLYJA-NHCUHLMSSA-N -1 0 429.469 3.495 40 0 IGABRM CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC[C@H](C2=Nc3ccccc3S(=O)(=O)[N-]2)C1 ZINC000019080890 556695889 /nfs/dbraw/zinc/69/58/89/556695889.db2.gz AYBVPBZNSLPVGQ-HNNXBMFYSA-N -1 0 445.516 3.244 40 0 IGABRM CC(=O)Nc1ccc(NC(=O)Cc2csc([N-]S(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000009828613 556728279 /nfs/dbraw/zinc/72/82/79/556728279.db2.gz SKOXZSMWQMMTSP-UHFFFAOYSA-N -1 0 444.538 3.392 40 0 IGABRM O=C([O-])[C@]1(CO)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242547702 556737994 /nfs/dbraw/zinc/73/79/94/556737994.db2.gz KSZPKOFGBOREMJ-ZMSDIMECSA-N -1 0 445.718 3.106 40 0 IGABRM O=C([O-])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000013803747 556743246 /nfs/dbraw/zinc/74/32/46/556743246.db2.gz RGYDKIXXTXIIGP-FSSWDIPSSA-N -1 0 428.444 3.432 40 0 IGABRM COc1ccc(C(=O)Cn2nnc(-c3ccccc3[N-]S(=O)(=O)c3ccccc3)n2)cc1 ZINC000001372695 556785042 /nfs/dbraw/zinc/78/50/42/556785042.db2.gz PCCGIJCOCRYUHW-UHFFFAOYSA-N -1 0 449.492 3.032 40 0 IGABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1 ZINC000408962234 556901360 /nfs/dbraw/zinc/90/13/60/556901360.db2.gz RDPVWHZVMSABGL-UNOMPAQXSA-N -1 0 445.431 3.485 40 0 IGABRM CC(C)N1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])c(I)c2)C1=O ZINC000409017892 556919601 /nfs/dbraw/zinc/91/96/01/556919601.db2.gz IQLPRKXFHQHVSF-WUXMJOGZSA-N -1 0 447.250 3.199 40 0 IGABRM COc1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000409060060 556937059 /nfs/dbraw/zinc/93/70/59/556937059.db2.gz RZOIJUPVYFANGS-ACAGNQJTSA-N -1 0 430.276 3.366 40 0 IGABRM COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000409053811 556937728 /nfs/dbraw/zinc/93/77/28/556937728.db2.gz QDYUCLPHSUYBDZ-WQRHYEAKSA-N -1 0 447.440 3.413 40 0 IGABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)c(C)c1 ZINC000019933351 556949537 /nfs/dbraw/zinc/94/95/37/556949537.db2.gz LMGGKYUMBOQLSR-UHFFFAOYSA-N -1 0 429.542 3.453 40 0 IGABRM CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000019934058 556950091 /nfs/dbraw/zinc/95/00/91/556950091.db2.gz ZJELKTSIYYFVOX-LJQANCHMSA-N -1 0 442.497 3.082 40 0 IGABRM CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC(=O)[O-])C2=O)cc1 ZINC000409173864 556984790 /nfs/dbraw/zinc/98/47/90/556984790.db2.gz OEDSFQXOGXZHMO-WOJGMQOQSA-N -1 0 440.477 3.387 40 0 IGABRM Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000409229623 557015851 /nfs/dbraw/zinc/01/58/51/557015851.db2.gz RZOBSLHSSTVBAW-CXUHLZMHSA-N -1 0 445.269 3.314 40 0 IGABRM COc1cccc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409244304 557033728 /nfs/dbraw/zinc/03/37/28/557033728.db2.gz AXAGDZBLUSUGQK-KPENOIPVSA-N -1 0 430.844 3.293 40 0 IGABRM COc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])cc1 ZINC000409275399 557043784 /nfs/dbraw/zinc/04/37/84/557043784.db2.gz JEEKYQMYRVSOQI-NHCUHLMSSA-N -1 0 445.427 3.020 40 0 IGABRM Cc1c(OCC(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)ccc2c3c(c(=O)oc12)CCCC3 ZINC000100762931 557116978 /nfs/dbraw/zinc/11/69/78/557116978.db2.gz JHIQHSBOQBRWOJ-IYBDPMFKSA-N -1 0 427.497 3.366 40 0 IGABRM CC(=O)Nc1ccc(N2C(=O)C[C@@H](c3c(C)[n-]n(-c4nc5ccccc5o4)c3=O)C2=O)cc1 ZINC000101503343 557124582 /nfs/dbraw/zinc/12/45/82/557124582.db2.gz KYOKKGVADQRVGN-INIZCTEOSA-N -1 0 445.435 3.033 40 0 IGABRM CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1 ZINC000216456030 557146941 /nfs/dbraw/zinc/14/69/41/557146941.db2.gz KJQYAKQIXJBZKZ-HNNXBMFYSA-N -1 0 445.541 3.151 40 0 IGABRM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc3cc(OC)ccc3c2)c1 ZINC000223311231 557457965 /nfs/dbraw/zinc/45/79/65/557457965.db2.gz OBALMTXQIITIAQ-UHFFFAOYSA-N -1 0 429.450 3.222 40 0 IGABRM O=C([O-])[C@H]1Sc2c(sc(=O)n2Cc2ccccc2)[C@@H]2c3ccccc3OC(=O)[C@@H]12 ZINC000169697223 557461350 /nfs/dbraw/zinc/46/13/50/557461350.db2.gz BCVYKZKWAFPITF-INMHGKMJSA-N -1 0 425.487 3.184 40 0 IGABRM O=C([O-])[C@H]1[C@@H](C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CCCC3)[C@H]2CC[C@@H]1O2 ZINC000017098012 557480457 /nfs/dbraw/zinc/48/04/57/557480457.db2.gz BWYKSWIFOBPEPC-IDCJVQTKSA-N -1 0 432.542 3.070 40 0 IGABRM COc1cccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1 ZINC000224750101 557647554 /nfs/dbraw/zinc/64/75/54/557647554.db2.gz NQHJBJMQTBJCIG-UHFFFAOYSA-N -1 0 446.554 3.019 40 0 IGABRM COc1cc(N(CC(=O)[O-])S(=O)(=O)c2ccc(SC)cc2)c(OC)cc1Cl ZINC000224995458 557675153 /nfs/dbraw/zinc/67/51/53/557675153.db2.gz YFRLCMDJFTXJEI-UHFFFAOYSA-N -1 0 431.919 3.359 40 0 IGABRM COc1cc2c(cc1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@H]1CCCO1)CCCC2 ZINC000225775462 557776097 /nfs/dbraw/zinc/77/60/97/557776097.db2.gz FXVZDVJWYHZYLR-GOSISDBHSA-N -1 0 444.553 3.284 40 0 IGABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CC ZINC000225842898 557784214 /nfs/dbraw/zinc/78/42/14/557784214.db2.gz IBMCKHNVHDXZQT-UHFFFAOYSA-N -1 0 429.542 3.316 40 0 IGABRM Cc1cc([C@@H]2Cc3ccccc3C(=O)O2)ccc1OCC(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000256027999 568663187 /nfs/dbraw/zinc/66/31/87/568663187.db2.gz NJYZVHHINQTLMA-FPOVZHCZSA-N -1 0 425.481 3.444 40 0 IGABRM Cc1nc(N(C)CCc2ccccc2)ncc1C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000257274550 568699670 /nfs/dbraw/zinc/69/96/70/568699670.db2.gz NLNPRHWMFPTFKL-UHFFFAOYSA-N -1 0 444.944 3.236 40 0 IGABRM CC(=O)N[C@H]1C[C@@H](C(=O)[O-])N(CC(=O)Nc2ccccc2C(F)(F)F)[C@H]1c1ccccc1 ZINC000257283821 568703953 /nfs/dbraw/zinc/70/39/53/568703953.db2.gz OZYXDWUKSICOAW-BJLQDIEVSA-N -1 0 449.429 3.049 40 0 IGABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3cnccn3)C[C@H]21 ZINC000257343877 568730188 /nfs/dbraw/zinc/73/01/88/568730188.db2.gz ZUSYFNPMHBXUEL-WEKBHZFBSA-N -1 0 437.496 3.245 40 0 IGABRM CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(=O)CC)[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365684 568733790 /nfs/dbraw/zinc/73/37/90/568733790.db2.gz UPHNPXOGFRCUNN-HXUWFJFHSA-O -1 0 437.501 3.250 40 0 IGABRM CSc1n[n+]2c(c(=O)[n-]1)-c1cc(Br)ccc1N[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000261365976 568733839 /nfs/dbraw/zinc/73/38/39/568733839.db2.gz WRFULNCJZVCMBU-OAHLLOKOSA-O -1 0 446.306 3.292 40 0 IGABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1cncc(Br)c1 ZINC000000958050 568787697 /nfs/dbraw/zinc/78/76/97/568787697.db2.gz IHSBDOWAZDHXEU-UHFFFAOYSA-N -1 0 433.287 3.292 40 0 IGABRM O=C([O-])c1nn(-c2ccc(Br)cc2)nc1N1CCN(Cc2ccccc2)CC1 ZINC000256047101 569300930 /nfs/dbraw/zinc/30/09/30/569300930.db2.gz KIYPWMGFCVAVSV-UHFFFAOYSA-N -1 0 442.317 3.050 40 0 IGABRM O=C([O-])c1nn(-c2cccc(C(F)(F)F)c2)nc1N1CCN(Cc2ccccc2)CC1 ZINC000256046453 569300958 /nfs/dbraw/zinc/30/09/58/569300958.db2.gz FZWQETHJTYCGOK-UHFFFAOYSA-N -1 0 431.418 3.307 40 0 IGABRM O=C1N[C@@H](c2ccccc2OC(F)F)C(=C([O-])c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000013304129 569312843 /nfs/dbraw/zinc/31/28/43/569312843.db2.gz WOPTXHNOWJOMAX-WQGACYEGSA-N -1 0 436.358 3.453 40 0 IGABRM O=S(=O)([O-])c1ccc(NN=c2cc(-c3ccccn3)nc(NC3CCCC3)[nH]2)cc1 ZINC000329022590 569584175 /nfs/dbraw/zinc/58/41/75/569584175.db2.gz ONIHIOFLOOOZLK-UHFFFAOYSA-N -1 0 426.502 3.579 40 0 IGABRM Cc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)COCC(=O)[O-])C=C3C)nc2c1 ZINC000072320922 291354689 /nfs/dbraw/zinc/35/46/89/291354689.db2.gz KGFUAPPNWODNEN-FHWLQOOXSA-N -1 0 427.545 3.486 40 0 biogenic,in-vitro IGABRM CC(C)C[C@@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000008769932 132293713 /nfs/dbraw/zinc/29/37/13/132293713.db2.gz MHLJSXLZCZTUQI-QRQLOZEOSA-N -1 0 446.548 3.469 40 0 IGABRM COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCCC2)cc1 ZINC000022508630 522048134 /nfs/dbraw/zinc/04/81/34/522048134.db2.gz KHHGJEBHSQATEC-UHFFFAOYSA-N -1 0 430.526 3.431 40 0 IGABRM COc1cc(OC)c(S(=O)(=O)[N-]c2ccccc2N2CCCCC2)cc1NC(C)=O ZINC000012485106 522829142 /nfs/dbraw/zinc/82/91/42/522829142.db2.gz XNFHWPKAAWXRIL-UHFFFAOYSA-N -1 0 433.530 3.453 40 0 IGABRM O=C([O-])c1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 ZINC000020492673 526374747 /nfs/dbraw/zinc/37/47/47/526374747.db2.gz RLRNTRJDXQWLAE-UHFFFAOYSA-N -1 0 426.425 3.338 40 0 IGABRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000408585927 555936572 /nfs/dbraw/zinc/93/65/72/555936572.db2.gz LAMZLRHXYRDUJC-UHFFFAOYSA-N -1 0 427.862 3.113 40 0 IGABRM CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccccc1F ZINC000408593019 555954623 /nfs/dbraw/zinc/95/46/23/555954623.db2.gz OCCXIVQWQYWRBN-LZYBPNLTSA-N -1 0 448.834 3.434 40 0 IGABRM CCc1nnc(S/C(=C\c2ccc(OC)c(I)c2)C(=O)[O-])o1 ZINC000408632558 556006599 /nfs/dbraw/zinc/00/65/99/556006599.db2.gz RITRQDSOBINQNK-XFFZJAGNSA-N -1 0 432.239 3.463 40 0 IGABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 ZINC000408706396 556112833 /nfs/dbraw/zinc/11/28/33/556112833.db2.gz LZFTWHDRXOHOTM-UHFFFAOYSA-N -1 0 446.525 3.155 40 0 IGABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)(C)C)cc1N1CCCC1=O ZINC000030865040 556512020 /nfs/dbraw/zinc/51/20/20/556512020.db2.gz MPIDOUXPOQUVFV-UHFFFAOYSA-N -1 0 445.541 3.151 40 0 IGABRM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCCCC3)ccc21 ZINC000015245646 556513567 /nfs/dbraw/zinc/51/35/67/556513567.db2.gz MDCQSSXZFHHVNJ-UHFFFAOYSA-N -1 0 427.526 3.023 40 0 IGABRM Cc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)(C)C)ccc1N1CCCC1=O ZINC000038755644 556617882 /nfs/dbraw/zinc/61/78/82/556617882.db2.gz HUGWCPSVPHLYEY-UHFFFAOYSA-N -1 0 429.542 3.451 40 0 IGABRM O=S(=O)(Cc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000044904524 556679553 /nfs/dbraw/zinc/67/95/53/556679553.db2.gz WXGAPRGIIUXLEN-UHFFFAOYSA-N -1 0 437.930 3.478 40 0 IGABRM C=CC(=O)N1CCc2nc3cc([C@H]4CCCCN4C(=O)c4cccc(F)c4)[n-]n3c(=O)c2C1 ZINC000019015117 556692269 /nfs/dbraw/zinc/69/22/69/556692269.db2.gz GOAUNCGDBAISJW-HXUWFJFHSA-N -1 0 449.486 3.012 40 0 IGABRM CC(C)(C)C(=O)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C(C)(C)C)C4)[n-]n3c(=O)c2C1 ZINC000019081508 556696023 /nfs/dbraw/zinc/69/60/23/556696023.db2.gz QXIOBFYXJQTBSI-OAHLLOKOSA-N -1 0 441.576 3.118 40 0 IGABRM Cc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)C[C@H]2Oc3ccccc3NC2=O)cc1 ZINC000408970623 556904449 /nfs/dbraw/zinc/90/44/49/556904449.db2.gz JKRMJTANXMVWSO-OAQYLSRUSA-N -1 0 433.464 3.341 40 0 IGABRM CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409007809 556916718 /nfs/dbraw/zinc/91/67/18/556916718.db2.gz RYKGBZQAMUZDRW-BOPFTXTBSA-N -1 0 426.494 3.440 40 0 IGABRM COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000409011935 556918408 /nfs/dbraw/zinc/91/84/08/556918408.db2.gz PEVVJCMMVOBAIK-PFSWGADMSA-N -1 0 430.844 3.293 40 0 IGABRM CO[C@H]1CC[C@H](C(=O)N[C@@H](Cc2cc(=O)n3[n-]c(C)cc3n2)c2ccc(F)cc2)CC1 ZINC000257225298 556983644 /nfs/dbraw/zinc/98/36/44/556983644.db2.gz FFQZSJSHRRTGNL-VDGAXYAQSA-N -1 0 426.492 3.488 40 0 IGABRM O=C(OC1=C([O-])N(c2ccccc2F)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409303058 557055955 /nfs/dbraw/zinc/05/59/55/557055955.db2.gz GNYHGMHQQIOVJT-WOJBJXKFSA-N -1 0 433.391 3.150 40 0 IGABRM Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1C ZINC000409339120 557074272 /nfs/dbraw/zinc/07/42/72/557074272.db2.gz RYYNRLMVOOSFKP-UHFFFAOYSA-N -1 0 426.498 3.440 40 0 IGABRM COc1ccc(CCNS(=O)(=O)c2cc(C(=O)[O-])ccc2NCc2ccco2)cc1 ZINC000217487066 557169742 /nfs/dbraw/zinc/16/97/42/557169742.db2.gz RBTDCZJVJIJVPS-UHFFFAOYSA-N -1 0 430.482 3.120 40 0 IGABRM O=C([O-])c1cc(Br)c(OCC(=O)NCc2ccco2)c(Br)c1 ZINC000217735775 557173597 /nfs/dbraw/zinc/17/35/97/557173597.db2.gz AEKNXRWSEWXVCM-UHFFFAOYSA-N -1 0 433.052 3.198 40 0 IGABRM O=C(c1ccccc1)N1CCCC[C@@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CC1)CC3 ZINC000100243220 557255471 /nfs/dbraw/zinc/25/54/71/557255471.db2.gz FHJHCCIWNQRHMU-OAQYLSRUSA-N -1 0 445.523 3.097 40 0 IGABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C ZINC000013585963 557355998 /nfs/dbraw/zinc/35/59/98/557355998.db2.gz DNJKPGWRJDYXHR-UHFFFAOYSA-N -1 0 434.539 3.460 40 0 IGABRM CC(=O)Nc1cccc([N-]S(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)c1 ZINC000013586032 557356465 /nfs/dbraw/zinc/35/64/65/557356465.db2.gz CUIFJEONCKZPSH-UHFFFAOYSA-N -1 0 447.538 3.101 40 0 IGABRM Cc1ccc(CCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 ZINC000223115115 557433711 /nfs/dbraw/zinc/43/37/11/557433711.db2.gz NNBVOHGLPIIIJA-UHFFFAOYSA-N -1 0 430.555 3.318 40 0 IGABRM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)cc1OCC ZINC000014870540 557454905 /nfs/dbraw/zinc/45/49/05/557454905.db2.gz OHIOVZWMTFNSOA-INIZCTEOSA-N -1 0 448.541 3.194 40 0 IGABRM CC(C)CSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)s1 ZINC000223502742 557479985 /nfs/dbraw/zinc/47/99/85/557479985.db2.gz MSZFQHVSKGJSHN-UHFFFAOYSA-N -1 0 438.600 3.386 40 0 IGABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)sc2c1CCCC2 ZINC000223715114 557505283 /nfs/dbraw/zinc/50/52/83/557505283.db2.gz BRXOPLOSACRNFX-UHFFFAOYSA-N -1 0 443.568 3.008 40 0 IGABRM Cc1c(NC(=S)NC(=O)c2ccc(I)cc2)cccc1C(=O)[O-] ZINC000019631069 557506819 /nfs/dbraw/zinc/50/68/19/557506819.db2.gz XTZPNOPMKQYNRG-UHFFFAOYSA-N -1 0 440.262 3.425 40 0 IGABRM CC(=O)c1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 ZINC000223933652 557530730 /nfs/dbraw/zinc/53/07/30/557530730.db2.gz VNZAHNPGXNMZLA-UHFFFAOYSA-N -1 0 436.902 3.447 40 0 IGABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000223983714 557539208 /nfs/dbraw/zinc/53/92/08/557539208.db2.gz QPKZVRZZWUAMTN-UHFFFAOYSA-N -1 0 441.553 3.316 40 0 IGABRM Cc1ccccc1CSCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000224208682 557575350 /nfs/dbraw/zinc/57/53/50/557575350.db2.gz RKFBHRHJWIZNQV-UHFFFAOYSA-N -1 0 448.595 3.311 40 0 IGABRM CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000224314780 557590276 /nfs/dbraw/zinc/59/02/76/557590276.db2.gz IOQNAOUUXCIKCC-UHFFFAOYSA-N -1 0 432.951 3.180 40 0 IGABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]Cc3cccc(OC(C)C)c3)s2)cc1 ZINC000224381453 557599558 /nfs/dbraw/zinc/59/95/58/557599558.db2.gz QGAOBAFPUJCAEW-UHFFFAOYSA-N -1 0 446.554 3.365 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc(Br)c2)cc1Cl ZINC000224950932 557670403 /nfs/dbraw/zinc/67/04/03/557670403.db2.gz QLIFBLNFDMHIPP-UHFFFAOYSA-N -1 0 434.695 3.391 40 0 IGABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(Br)cc2)cc1Cl ZINC000224951211 557670482 /nfs/dbraw/zinc/67/04/82/557670482.db2.gz FUZSJQYEJNSSPN-UHFFFAOYSA-N -1 0 434.695 3.391 40 0 IGABRM CCCc1ccc(OCC[N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1 ZINC000225197371 557698889 /nfs/dbraw/zinc/69/88/89/557698889.db2.gz WXXODJGNEGISIY-UHFFFAOYSA-N -1 0 446.554 3.100 40 0 IGABRM COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000225596711 557749444 /nfs/dbraw/zinc/74/94/44/557749444.db2.gz AWIBRIUOAZMDAD-UHFFFAOYSA-N -1 0 442.534 3.118 40 0 IGABRM CSc1nnc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)s1 ZINC000225621178 557753277 /nfs/dbraw/zinc/75/32/77/557753277.db2.gz FSQBMIRXLBNMEI-UHFFFAOYSA-N -1 0 444.629 3.409 40 0 IGABRM CC(C)n1c2ccc(S(=O)(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2sc1=O ZINC000225717954 557767825 /nfs/dbraw/zinc/76/78/25/557767825.db2.gz CLDIFNFKAMGUPW-UHFFFAOYSA-N -1 0 446.598 3.197 40 0 IGABRM O=C(COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000256027898 568663003 /nfs/dbraw/zinc/66/30/03/568663003.db2.gz IUOYESFHKVWOSA-XZOQPEGZSA-N -1 0 445.471 3.332 40 0 IGABRM COc1ccc(C(=O)[O-])c(OCC(=O)N(CCCn2ccnc2)Cc2cccc(F)c2)c1 ZINC000257223277 568675611 /nfs/dbraw/zinc/67/56/11/568675611.db2.gz DWQAWDXVCFFLOI-UHFFFAOYSA-N -1 0 441.459 3.227 40 0 IGABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)Cn3ccnc3)C[C@H]21 ZINC000257240656 568683975 /nfs/dbraw/zinc/68/39/75/568683975.db2.gz HUNQQNQRTNDTNO-JMBSJVKXSA-N -1 0 439.512 3.038 40 0 IGABRM CC(C)CN1C(=O)C2(C[C@H]1Cc1cccc(F)c1)CCN(C(=O)CCCC(=O)[O-])CC2 ZINC000257277804 568701031 /nfs/dbraw/zinc/70/10/31/568701031.db2.gz NZLSRPPUODMDJR-HXUWFJFHSA-N -1 0 432.536 3.489 40 0 IGABRM COc1ccc(CC(=O)[O-])cc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O1 ZINC000257317111 568718911 /nfs/dbraw/zinc/71/89/11/568718911.db2.gz VILVHFSGZLRSGA-IMSXRSKXSA-N -1 0 445.487 3.312 40 0 IGABRM O=C([O-])CNc1nc(Nc2c(F)cccc2F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328977224 568808130 /nfs/dbraw/zinc/80/81/30/568808130.db2.gz FRZQMRMKUHZWBS-UHFFFAOYSA-N -1 0 440.328 3.404 40 0 IGABRM Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000009974073 569220517 /nfs/dbraw/zinc/22/05/17/569220517.db2.gz UQPZDAGIUKEJQW-LEWJYISDSA-N -1 0 447.443 3.469 40 0 IGABRM COC[C@@]1(C(=O)[O-])[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000218231596 569456833 /nfs/dbraw/zinc/45/68/33/569456833.db2.gz PJMDWCXVTCHQIS-ZIFCJYIRSA-N -1 0 439.327 3.415 40 0 IGABRM