smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCC(=O)OCc3ccccc3)c2)cc1F ZINC000003341762 194290982 /nfs/dbraw/zinc/29/09/82/194290982.db2.gz WQRUROVZGHQHOA-UHFFFAOYSA-N -1 1 456.495 3.408 50 0 JGAAMM CC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2Cl)CC1 ZINC000003515867 194334618 /nfs/dbraw/zinc/33/46/18/194334618.db2.gz OODYUYQJNBECNM-UHFFFAOYSA-N -1 1 456.351 3.099 50 0 JGAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccco4)CC3)cc2)cc1 ZINC000012604802 195049796 /nfs/dbraw/zinc/04/97/96/195049796.db2.gz YHQPOIDTLWCINP-UHFFFAOYSA-N -1 1 469.563 3.437 50 0 JGAAMM O=C([O-])c1sccc1S(=O)(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 ZINC000012605856 195051387 /nfs/dbraw/zinc/05/13/87/195051387.db2.gz DXYCNMBLGZFEFS-UHFFFAOYSA-N -1 1 451.551 3.207 50 0 JGAAMM Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)N2CCOCC2)o1 ZINC000012623078 195058181 /nfs/dbraw/zinc/05/81/81/195058181.db2.gz BLHSLDBABNGCRK-QFIPXVFZSA-N -1 1 469.563 3.192 50 0 JGAAMM O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012745843 195102368 /nfs/dbraw/zinc/10/23/68/195102368.db2.gz LZFXKXQJTBVKAA-UHFFFAOYSA-N -1 1 490.969 3.334 50 0 JGAAMM CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000012793918 195134332 /nfs/dbraw/zinc/13/43/32/195134332.db2.gz VEDZEIWSLKDNOT-UHFFFAOYSA-N -1 1 459.474 3.476 50 0 JGAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 ZINC000012854907 195156837 /nfs/dbraw/zinc/15/68/37/195156837.db2.gz BGUZKMHXRMUTLJ-ZKOIANSBSA-N -1 1 484.600 3.261 50 0 JGAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])n(-c2ccccc2)c(=O)n(-c2ccccc2)c1=O ZINC000020611021 195184644 /nfs/dbraw/zinc/18/46/44/195184644.db2.gz YIZZGAVBEUIUKR-RUZDIDTESA-N -1 1 480.524 3.419 50 0 biogenic JGAAMM O=C([O-])[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000020676319 195200773 /nfs/dbraw/zinc/20/07/73/195200773.db2.gz JXGOHSVNYQRZPA-SANMLTNESA-N -1 1 476.577 3.113 50 0 JGAAMM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3)[n-]c2=O)cc1Cl ZINC000021089247 195274090 /nfs/dbraw/zinc/27/40/90/195274090.db2.gz RAIZDMSYPQUOEF-UHFFFAOYSA-N -1 1 467.931 3.434 50 0 JGAAMM CCOc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)Nc3cc(OC)cc(OC)c3)n2)cc1 ZINC000021911407 195329475 /nfs/dbraw/zinc/32/94/75/195329475.db2.gz GNPYWNROZCGXBO-UHFFFAOYSA-N -1 1 481.534 3.231 50 0 JGAAMM CCOc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)Nc3cc(OC)ccc3OC)n2)cc1 ZINC000021911398 195329590 /nfs/dbraw/zinc/32/95/90/195329590.db2.gz JJTIZUWMPISVND-UHFFFAOYSA-N -1 1 481.534 3.231 50 0 JGAAMM CC(C)C[C@H](CNC(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-])N1CCOCC1 ZINC000058325796 195377613 /nfs/dbraw/zinc/37/76/13/195377613.db2.gz VGJOLQQEDVCLDI-OFNKIYASSA-N -1 1 453.583 3.013 50 0 JGAAMM O=c1[n-]n(C2CCSCC2)c2c1[C@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)SCC(=O)N2 ZINC000096231074 130000233 /nfs/dbraw/zinc/00/02/33/130000233.db2.gz QSYSIGNIXJOFGN-SFHVURJKSA-N -1 1 472.548 3.002 50 0 JGAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)cc1 ZINC000046145605 518386462 /nfs/dbraw/zinc/38/64/62/518386462.db2.gz IOGJNYJBTJBPCD-UHFFFAOYSA-N -1 1 482.518 3.266 50 0 JGAAMM CCOc1cc([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[n-]c(=O)c32)ccc1OCC(N)=O ZINC000021784671 520786137 /nfs/dbraw/zinc/78/61/37/520786137.db2.gz MNYOEQLNFGBMQR-MRXNPFEDSA-N -1 1 498.536 3.351 50 0 JGAAMM CC1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3c2=O)CC1 ZINC000009490117 520987739 /nfs/dbraw/zinc/98/77/39/520987739.db2.gz BLLVQUXJIGDAAX-UHFFFAOYSA-N -1 1 453.564 3.221 50 0 JGAAMM CCOC(=O)[C@@H]1CCCN(c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])C1 ZINC000033253414 521120070 /nfs/dbraw/zinc/12/00/70/521120070.db2.gz DSCAPBFXGJYLDK-CYBMUJFWSA-N -1 1 468.478 3.243 50 0 JGAAMM CCOC(=O)[C@H]1CCCN(c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])C1 ZINC000033253415 521304184 /nfs/dbraw/zinc/30/41/84/521304184.db2.gz DSCAPBFXGJYLDK-ZDUSSCGKSA-N -1 1 468.478 3.243 50 0 JGAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)cc1 ZINC000065115298 521521739 /nfs/dbraw/zinc/52/17/39/521521739.db2.gz XLGUNQKRAXBIPB-UHFFFAOYSA-N -1 1 457.508 3.431 50 0 JGAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]C1CC1)CN(C(=O)c1cccc(C(F)(F)F)c1)CC2 ZINC000012454411 521790189 /nfs/dbraw/zinc/79/01/89/521790189.db2.gz PWCYOOPIKYKQDB-UHFFFAOYSA-N -1 1 488.509 3.193 50 0 JGAAMM COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OC)c(I)c2)c1C ZINC000016250115 522242148 /nfs/dbraw/zinc/24/21/48/522242148.db2.gz CDYIJSJOHAGAHV-UHFFFAOYSA-N -1 1 461.277 3.196 50 0 JGAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 ZINC000022759013 523768669 /nfs/dbraw/zinc/76/86/69/523768669.db2.gz MMENWKXZDMINJD-UHFFFAOYSA-N -1 1 460.487 3.318 50 0 JGAAMM COc1ccc(CNC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccc(OC)cc2)CC3)cc1 ZINC000033331807 524053087 /nfs/dbraw/zinc/05/30/87/524053087.db2.gz JWAMNCAPUSYYJW-UHFFFAOYSA-N -1 1 480.590 3.166 50 0 JGAAMM COc1ccc(CNC(=O)Nc2cc(C(C)(C)C)nn2-c2nc3c(c(=O)[n-]2)CCC3)cc1OC ZINC000044390095 524061891 /nfs/dbraw/zinc/06/18/91/524061891.db2.gz BRRWVMGXUHVSPY-UHFFFAOYSA-N -1 1 466.542 3.493 50 0 JGAAMM C[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)C1 ZINC000012508425 524103706 /nfs/dbraw/zinc/10/37/06/524103706.db2.gz ZPPBRJGZCRFHEJ-ZDUSSCGKSA-N -1 1 472.972 3.260 50 0 JGAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@H]3C(=O)NCC(C)C)c2)c1 ZINC000021662607 524195717 /nfs/dbraw/zinc/19/57/17/524195717.db2.gz ZZJCDEUKGXWCQH-NRFANRHFSA-N -1 1 457.596 3.481 50 0 JGAAMM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3ccc(F)c(Cl)c3)s2)cc1 ZINC000064991632 524658112 /nfs/dbraw/zinc/65/81/12/524658112.db2.gz GKPICLQHCHFUJY-UHFFFAOYSA-N -1 1 456.908 3.070 50 0 JGAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](CC(=O)N2CCCC2)CS3)cc1 ZINC000033290398 525304264 /nfs/dbraw/zinc/30/42/64/525304264.db2.gz CKEXHLIGRUAYDB-INIZCTEOSA-N -1 1 459.593 3.469 50 0 JGAAMM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](CC(=O)N2CCCC2)CS3)c1 ZINC000033290312 526210790 /nfs/dbraw/zinc/21/07/90/526210790.db2.gz MUFYYOMAORRPSO-HNNXBMFYSA-N -1 1 475.592 3.169 50 0 JGAAMM Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3C)cn2CC(=O)N2CCOCC2)n1 ZINC000033307920 526300640 /nfs/dbraw/zinc/30/06/40/526300640.db2.gz LZJPIUFJCJEMLD-UHFFFAOYSA-N -1 1 478.571 3.027 50 0 JGAAMM O=C(CSc1nc(-c2cccc(Cl)c2)nc2cc(=O)[n-]n21)Nc1ccc2c(c1)OCO2 ZINC000021537506 527051357 /nfs/dbraw/zinc/05/13/57/527051357.db2.gz TYPXNJFFBIHCOO-UHFFFAOYSA-N -1 1 455.883 3.198 50 0 JGAAMM COc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c(OC)c1 ZINC000002812451 554360806 /nfs/dbraw/zinc/36/08/06/554360806.db2.gz LPWIOGKQUIDJOL-UHFFFAOYSA-N -1 1 454.551 3.367 50 0 JGAAMM O=C1NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(I)cc3)cc3cccc1c32 ZINC000002841858 554373323 /nfs/dbraw/zinc/37/33/23/554373323.db2.gz VSEDTOYPPLRRSW-UHFFFAOYSA-N -1 1 478.267 3.129 50 0 JGAAMM COc1ccc(OC)c(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000002851542 554379596 /nfs/dbraw/zinc/37/95/96/554379596.db2.gz XEARUQXIRVKXIW-UHFFFAOYSA-N -1 1 454.551 3.367 50 0 JGAAMM COc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)[nH]c2c1 ZINC000008759303 554661185 /nfs/dbraw/zinc/66/11/85/554661185.db2.gz XZBHDQDPPUYLNX-CYBMUJFWSA-N -1 1 484.563 3.282 50 0 JGAAMM O=C(NCc1nnc2n1CCC2)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000008778953 554675684 /nfs/dbraw/zinc/67/56/84/554675684.db2.gz KDGTUFMLFRHWFN-UHFFFAOYSA-N -1 1 466.350 3.262 50 0 JGAAMM CC(=O)Nc1ccc2c(c1)C[C@]1(C(=O)[N-]C(=O)N(Cc3ccccc3)C1=O)[C@@H]1CCCCCN21 ZINC000008995592 554856367 /nfs/dbraw/zinc/85/63/67/554856367.db2.gz ZZLAZUDGXVUESH-BKMJKUGQSA-N -1 1 460.534 3.215 50 0 JGAAMM CSc1cccc([N-]S(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)c1 ZINC000009153161 554941961 /nfs/dbraw/zinc/94/19/61/554941961.db2.gz AQCYPWFPWHGVTK-UHFFFAOYSA-N -1 1 453.545 3.443 50 0 JGAAMM O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)[N-]c2cccc(Br)c2)cc1 ZINC000009153203 554942063 /nfs/dbraw/zinc/94/20/63/554942063.db2.gz YFKJYTBEZBNGGN-UHFFFAOYSA-N -1 1 472.320 3.441 50 0 JGAAMM Cc1ccc(C)c(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4)cc32)c1 ZINC000009153216 554942358 /nfs/dbraw/zinc/94/23/58/554942358.db2.gz ADFXWJWORMNVRG-UHFFFAOYSA-N -1 1 465.531 3.468 50 0 JGAAMM CC(=O)c1ccc(OCC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 ZINC000009203475 554973703 /nfs/dbraw/zinc/97/37/03/554973703.db2.gz XLWONQUSJYDOPS-UHFFFAOYSA-N -1 1 482.514 3.479 50 0 JGAAMM COc1ccccc1CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])cc1 ZINC000009376829 555137814 /nfs/dbraw/zinc/13/78/14/555137814.db2.gz OIGUISYFZLOBNG-NRFANRHFSA-N -1 1 480.590 3.438 50 0 JGAAMM COc1cc(-c2nc3c([nH]c(=O)n3-c3cccc(Cl)c3)c(C(N)=O)n2)cc(Br)c1[O-] ZINC000009407951 555169642 /nfs/dbraw/zinc/16/96/42/555169642.db2.gz RAFPHOMVLHXTMM-UHFFFAOYSA-N -1 1 490.701 3.005 50 0 JGAAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4c5ccccc5ccc4N(C)C3)C2=O)cc1OC ZINC000009433913 555204401 /nfs/dbraw/zinc/20/44/01/555204401.db2.gz UAQSKRLBAFBWQW-HHHXNRCGSA-N -1 1 473.529 3.157 50 0 JGAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 ZINC000009439245 555209162 /nfs/dbraw/zinc/20/91/62/555209162.db2.gz YRIFTIRORXCIOA-OAQYLSRUSA-N -1 1 494.573 3.158 50 0 JGAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 ZINC000009463887 555234820 /nfs/dbraw/zinc/23/48/20/555234820.db2.gz JKMRTVKXLVBTCL-DEOSSOPVSA-N -1 1 493.585 3.420 50 0 JGAAMM CN(C[C@H]1COc2ccccc2O1)C(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009463963 555234914 /nfs/dbraw/zinc/23/49/14/555234914.db2.gz AAFFVXDPIPBILR-FQEVSTJZSA-N -1 1 470.522 3.467 50 0 JGAAMM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3ccc4nc(N5CCOCC5)sc4c3)ccc21 ZINC000009468137 555247000 /nfs/dbraw/zinc/24/70/00/555247000.db2.gz VOABICULEHTLON-UHFFFAOYSA-N -1 1 472.592 3.233 50 0 JGAAMM Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000009468802 555249399 /nfs/dbraw/zinc/24/93/99/555249399.db2.gz CIYFBEYUVIBTEA-UHFFFAOYSA-N -1 1 495.557 3.244 50 0 JGAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1 ZINC000009497989 555282266 /nfs/dbraw/zinc/28/22/66/555282266.db2.gz CSSWDZZSFXUMOS-NRFANRHFSA-N -1 1 462.575 3.308 50 0 JGAAMM Cc1cc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)cc3)c(=O)[n-]2)c(C)c1 ZINC000009518051 555312007 /nfs/dbraw/zinc/31/20/07/555312007.db2.gz OFGXPCGOSIUFPX-UHFFFAOYSA-N -1 1 455.515 3.400 50 0 JGAAMM Nc1nc(SCC(=O)N2CCCCCC2)[n-]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000009518214 555312492 /nfs/dbraw/zinc/31/24/92/555312492.db2.gz CJOOHRGWMGVUHQ-UHFFFAOYSA-N -1 1 469.489 3.118 50 0 JGAAMM O=C(COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1Cl)NC[C@@H]1CCCO1 ZINC000009539800 555331906 /nfs/dbraw/zinc/33/19/06/555331906.db2.gz SIWADSLSXYFMAI-HNNXBMFYSA-N -1 1 487.361 3.246 50 0 JGAAMM O=C([O-])c1cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)ccc1F ZINC000013262052 555370749 /nfs/dbraw/zinc/37/07/49/555370749.db2.gz SXYGYBWEXNJDLK-UHFFFAOYSA-N -1 1 458.423 3.306 50 0 JGAAMM CC[C@@H](C)NC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000013352636 555380843 /nfs/dbraw/zinc/38/08/43/555380843.db2.gz CCVAQNVLWORBRB-MRXNPFEDSA-N -1 1 461.559 3.393 50 0 JGAAMM CCCCNC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)CC1 ZINC000013353018 555381514 /nfs/dbraw/zinc/38/15/14/555381514.db2.gz GTKPQVAMNYYUJQ-UHFFFAOYSA-N -1 1 473.595 3.265 50 0 JGAAMM CNC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 ZINC000013353068 555381629 /nfs/dbraw/zinc/38/16/29/555381629.db2.gz JPCDOEUQNAQNLX-UHFFFAOYSA-N -1 1 457.596 3.383 50 0 JGAAMM COc1ccc(N(C)C(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)cc1 ZINC000009692631 555420661 /nfs/dbraw/zinc/42/06/61/555420661.db2.gz AUHFRLAOAYFWNQ-FQEVSTJZSA-N -1 1 468.560 3.383 50 0 JGAAMM CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)o1 ZINC000009707625 555431043 /nfs/dbraw/zinc/43/10/43/555431043.db2.gz YHIJDEABCPPXBI-UHFFFAOYSA-N -1 1 498.542 3.193 50 0 JGAAMM Cc1ccc(OCCNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 ZINC000009728137 555462224 /nfs/dbraw/zinc/46/22/24/555462224.db2.gz IIEPWHGZLWUDFM-UHFFFAOYSA-N -1 1 468.531 3.376 50 0 JGAAMM CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000009789120 555507316 /nfs/dbraw/zinc/50/73/16/555507316.db2.gz SKSPPJADZRBZJM-OAQYLSRUSA-N -1 1 494.573 3.110 50 0 JGAAMM COc1ccc(C)cc1CCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000009994336 555588452 /nfs/dbraw/zinc/58/84/52/555588452.db2.gz PVSXSZIAQIUSIG-JOCHJYFZSA-N -1 1 494.617 3.399 50 0 JGAAMM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@@H]1CC(=O)Nc2cc(F)ccc21 ZINC000010192634 555645333 /nfs/dbraw/zinc/64/53/33/555645333.db2.gz VXHONLQHLVVXDS-LJQANCHMSA-N -1 1 497.504 3.462 50 0 JGAAMM CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000010280494 555671995 /nfs/dbraw/zinc/67/19/95/555671995.db2.gz NHAYLZUTYRCWNF-HSZRJFAPSA-N -1 1 498.532 3.100 50 0 JGAAMM 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O=C(c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)N1CCN(Cc2cccs2)CC1 ZINC000023736815 556086750 /nfs/dbraw/zinc/08/67/50/556086750.db2.gz UJBAJMJYAWMGAL-UHFFFAOYSA-N -1 1 485.587 3.236 50 0 JGAAMM Cc1cc(C)n(CCC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)n1 ZINC000024904439 556162796 /nfs/dbraw/zinc/16/27/96/556162796.db2.gz QSUZEOFJSNCFRY-UHFFFAOYSA-N -1 1 470.551 3.491 50 0 JGAAMM NC(=O)Nc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1 ZINC000025884858 556237913 /nfs/dbraw/zinc/23/79/13/556237913.db2.gz HHAYWKZASVPQCB-UHFFFAOYSA-N -1 1 468.491 3.002 50 0 JGAAMM Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000013068665 556265088 /nfs/dbraw/zinc/26/50/88/556265088.db2.gz PJMXBDZEKIHKGU-UHFFFAOYSA-N -1 1 472.972 3.322 50 0 JGAAMM COc1cccc(NC(=O)CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)c1 ZINC000017969742 556273475 /nfs/dbraw/zinc/27/34/75/556273475.db2.gz KSCWLVCRKNWTQT-UHFFFAOYSA-N -1 1 453.520 3.207 50 0 JGAAMM Cc1ccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 ZINC000018083851 556285197 /nfs/dbraw/zinc/28/51/97/556285197.db2.gz UYWSNDOKYCADDS-UHFFFAOYSA-N -1 1 450.520 3.238 50 0 JGAAMM O=C(NCCOc1ccccc1F)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000031249435 556395141 /nfs/dbraw/zinc/39/51/41/556395141.db2.gz IFJOXJTZSMIOLD-UHFFFAOYSA-N -1 1 472.494 3.207 50 0 JGAAMM COC(=O)c1c2n(c(-c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)c1C(=O)OC)CCC2 ZINC000032915883 556539632 /nfs/dbraw/zinc/53/96/32/556539632.db2.gz FJYJCQBVSVVLGW-UHFFFAOYSA-N -1 1 454.504 3.475 50 0 JGAAMM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2cccc(-c3n[nH]c4c3CCCC4)c2)c1 ZINC000032932376 556547559 /nfs/dbraw/zinc/54/75/59/556547559.db2.gz HVAFYAUIRQQEGT-UHFFFAOYSA-N -1 1 469.519 3.330 50 0 JGAAMM COc1ccccc1N1CCN([C@@H](C[N-]S(=O)(=O)c2cc(F)ccc2F)c2cccnc2)CC1 ZINC000056896397 563206258 /nfs/dbraw/zinc/20/62/58/563206258.db2.gz AXIVGONQQLNLNW-QFIPXVFZSA-N -1 1 488.560 3.210 50 0 JGAAMM Cc1cccc(C)c1N(C)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3cccnc3)c(=O)c2c1 ZINC000006181332 569588394 /nfs/dbraw/zinc/58/83/94/569588394.db2.gz HIOPIPMXZVNDQB-UHFFFAOYSA-N -1 1 476.558 3.295 50 0 JGAAMM CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(F)c4)ccc3n2)CC1 ZINC000032985243 569608335 /nfs/dbraw/zinc/60/83/35/569608335.db2.gz CSBWZUBUUAAHOH-UHFFFAOYSA-N -1 1 472.542 3.405 50 0 JGAAMM Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C(=O)[O-])c2c1 ZINC000032985279 569608431 /nfs/dbraw/zinc/60/84/31/569608431.db2.gz WQMQJVXQWFXAON-UHFFFAOYSA-N -1 1 474.970 3.447 50 0 JGAAMM CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)CCc2c(C)nc(-c3ccccn3)[n-]c2=O)c1 ZINC000062572003 569611396 /nfs/dbraw/zinc/61/13/96/569611396.db2.gz KPEZEKMJAKMKFP-UHFFFAOYSA-N -1 1 497.621 3.359 50 0 JGAAMM COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]c1cc(-n2cnnn2)ccc1F ZINC000062577437 569611715 /nfs/dbraw/zinc/61/17/15/569611715.db2.gz ZMQZVMSREPNXTH-UHFFFAOYSA-N -1 1 462.688 3.027 50 0 JGAAMM CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(C)cc3)[n-]c2=O)cc1 ZINC000064592080 569622356 /nfs/dbraw/zinc/62/23/56/569622356.db2.gz GMYAPALGBQPHEH-UHFFFAOYSA-N -1 1 473.576 3.131 50 0 JGAAMM CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2cc(C)c(C)cc2C)C1 ZINC000064843697 569638116 /nfs/dbraw/zinc/63/81/16/569638116.db2.gz DRSMKTDTFNDKJQ-KRWDZBQOSA-N -1 1 475.567 3.285 50 0 JGAAMM CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C(C)=O)cc2)c1C ZINC000064844262 569638362 /nfs/dbraw/zinc/63/83/62/569638362.db2.gz VVALAYUVJYOZLU-UHFFFAOYSA-N -1 1 499.593 3.295 50 0 JGAAMM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(Cl)cc4C)c(C)cc32)no1 ZINC000065022570 569649268 /nfs/dbraw/zinc/64/92/68/569649268.db2.gz ACARGUFQGKCJRA-UHFFFAOYSA-N -1 1 462.915 3.375 50 0 JGAAMM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4cc(C)ccc4C)c(C)cc32)no1 ZINC000065022663 569649464 /nfs/dbraw/zinc/64/94/64/569649464.db2.gz AZCZHYAPTPRPQP-UHFFFAOYSA-N -1 1 456.524 3.284 50 0 JGAAMM Cc1cc(F)ccc1[N-]S(=O)(=O)c1cc2c(cc1C)N(Cc1noc(C3CC3)n1)C(=O)CO2 ZINC000065022834 569649521 /nfs/dbraw/zinc/64/95/21/569649521.db2.gz YHDHPEKHNOFKBO-UHFFFAOYSA-N -1 1 472.498 3.429 50 0 JGAAMM CCOC(=O)[C@H]1CCCN(c2ncc(NS(=O)(=O)c3ccccc3Cl)cc2C(=O)[O-])C1 ZINC000035397306 569687858 /nfs/dbraw/zinc/68/78/58/569687858.db2.gz OHZSRBARHQUNIB-ZDUSSCGKSA-N -1 1 467.931 3.014 50 0 JGAAMM Cc1noc(C)c1CN1CCN(C[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)[O-])CC1 ZINC000071279920 569696031 /nfs/dbraw/zinc/69/60/31/569696031.db2.gz GTWBFFLKVYPZOB-INIZCTEOSA-N -1 1 468.476 3.157 50 0 JGAAMM COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[n-]c(=O)c32)c1 ZINC000085736581 569715522 /nfs/dbraw/zinc/71/55/22/569715522.db2.gz NRDVOJMORNLENV-MRXNPFEDSA-N -1 1 480.546 3.452 50 0 JGAAMM COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3ccc(OCC(N)=O)cc3)CC(=O)O4)c2=O)cc1 ZINC000085876897 569715863 /nfs/dbraw/zinc/71/58/63/569715863.db2.gz CPQJBHWAAIAKDM-SFHVURJKSA-N -1 1 487.464 3.479 50 0 biogenic JGAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc(OCC(N)=O)cc2)cc1 ZINC000085876897 569715864 /nfs/dbraw/zinc/71/58/64/569715864.db2.gz CPQJBHWAAIAKDM-SFHVURJKSA-N -1 1 487.464 3.479 50 0 biogenic JGAAMM NC(=O)COc1ccc([C@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[n-]c(=O)c32)cc1 ZINC000086057444 569717325 /nfs/dbraw/zinc/71/73/25/569717325.db2.gz UHDHMKGGHABGLY-MRXNPFEDSA-N -1 1 470.938 3.054 50 0 JGAAMM Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCCC1 ZINC000095545044 569726930 /nfs/dbraw/zinc/72/69/30/569726930.db2.gz AIPLVOHNRPXMDD-UHFFFAOYSA-N -1 1 463.556 3.324 50 0 JGAAMM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1 ZINC000095841975 569729058 /nfs/dbraw/zinc/72/90/58/569729058.db2.gz LEGJXQGMRBKSOC-UHFFFAOYSA-N -1 1 496.010 3.075 50 0 JGAAMM NC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)c1 ZINC000096114474 569733444 /nfs/dbraw/zinc/73/34/44/569733444.db2.gz YQPQVQPASJCUSK-KRWDZBQOSA-N -1 1 457.438 3.471 50 0 biogenic JGAAMM 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CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(Br)cc1 ZINC000101765178 569804164 /nfs/dbraw/zinc/80/41/64/569804164.db2.gz KSSOCIHWDPEBHX-GOSISDBHSA-N -1 1 497.349 3.141 50 0 JGAAMM CC(C)c1noc(COC(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)n1 ZINC000040049450 569814866 /nfs/dbraw/zinc/81/48/66/569814866.db2.gz DCSUABHEKBAQBZ-KRWDZBQOSA-N -1 1 485.566 3.363 50 0 JGAAMM Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)ccc2C)c1 ZINC000103058785 569832423 /nfs/dbraw/zinc/83/24/23/569832423.db2.gz POWQSOHADLUEKY-NHCUHLMSSA-N -1 1 481.574 3.384 50 0 JGAAMM CCCCSc1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc(Br)cc1)CC(=O)N2 ZINC000046074214 569843214 /nfs/dbraw/zinc/84/32/14/569843214.db2.gz DAXFNSVHWCTJOW-GFCCVEGCSA-N -1 1 451.346 3.489 50 0 JGAAMM COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[n-]c(=O)c32)cc1 ZINC000046074888 569843796 /nfs/dbraw/zinc/84/37/96/569843796.db2.gz LTPSARLQLLJZFM-KRWDZBQOSA-N -1 1 450.520 3.444 50 0 JGAAMM 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O=C(NCCc1ccccn1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000021775186 526435086 /nfs/dbraw/zinc/43/50/86/526435086.db2.gz ZKDVTXXQLPAMAE-UHFFFAOYSA-N -1 1 453.520 3.016 50 0 JGAAMM O=C(CCN1CCOCC1)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000020459076 526489937 /nfs/dbraw/zinc/48/99/37/526489937.db2.gz YUOLAXILJZOBCU-UHFFFAOYSA-N -1 1 458.367 3.455 50 0 JGAAMM O=C([O-])[C@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000012296493 526944777 /nfs/dbraw/zinc/94/47/77/526944777.db2.gz CDSMKJNHHYGWRI-IBGZPJMESA-N -1 1 459.454 3.357 50 0 biogenic JGAAMM O=C1[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1C1CCCCC1 ZINC000013541108 527055098 /nfs/dbraw/zinc/05/50/98/527055098.db2.gz PJKGWQUYMQCAHO-YIXXDRMTSA-N -1 1 458.562 3.335 50 0 JGAAMM O=C(CSc1nc2c(c(=O)[n-]1)CN(Cc1ccc(F)cc1)CC2)NCCc1ccccc1 ZINC000021810398 527055457 /nfs/dbraw/zinc/05/54/57/527055457.db2.gz UKPMBJYMQWGPSC-UHFFFAOYSA-N -1 1 452.555 3.331 50 0 JGAAMM 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CCCCc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2C)cc1 ZINC000009467946 555246163 /nfs/dbraw/zinc/24/61/63/555246163.db2.gz MPPYFWITIXCKOD-UHFFFAOYSA-N -1 1 457.596 3.476 50 0 JGAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 ZINC000009493902 555277161 /nfs/dbraw/zinc/27/71/61/555277161.db2.gz YLAPVJYGWDKBGD-UHFFFAOYSA-N -1 1 465.597 3.319 50 0 JGAAMM CC(C)CNC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000013352935 555381217 /nfs/dbraw/zinc/38/12/17/555381217.db2.gz MTLHWXAPJAVKTR-UHFFFAOYSA-N -1 1 461.559 3.251 50 0 JGAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC(C(=O)NC4CC4)CC3)c2)cc1C ZINC000013357202 555384038 /nfs/dbraw/zinc/38/40/38/555384038.db2.gz QUMFOUZNRVWQSO-UHFFFAOYSA-N -1 1 455.580 3.235 50 0 JGAAMM COc1ccc(OC)c(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)c1 ZINC000009692485 555420140 /nfs/dbraw/zinc/42/01/40/555420140.db2.gz JLARRBZXUPQJLC-FQEVSTJZSA-N -1 1 484.559 3.367 50 0 JGAAMM C[C@H](NC(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1)c1ccncc1 ZINC000009713149 555438286 /nfs/dbraw/zinc/43/82/86/555438286.db2.gz KZUASAPVSQCZDM-OXJNMPFZSA-N -1 1 465.579 3.385 50 0 JGAAMM COc1ccccc1CCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000009609803 555438777 /nfs/dbraw/zinc/43/87/77/555438777.db2.gz MERKVAUICKBZJT-OAQYLSRUSA-N -1 1 480.590 3.090 50 0 JGAAMM Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)o1 ZINC000009727412 555461037 /nfs/dbraw/zinc/46/10/37/555461037.db2.gz QEIFLXOAGWESJN-LJQANCHMSA-N -1 1 454.552 3.283 50 0 JGAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1ccc(C(=O)NCc2cccs2)cc1 ZINC000009765107 555490559 /nfs/dbraw/zinc/49/05/59/555490559.db2.gz JIUZNFHZOUTIPG-GOSISDBHSA-N -1 1 456.593 3.491 50 0 JGAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1 ZINC000009779591 555498750 /nfs/dbraw/zinc/49/87/50/555498750.db2.gz NSUHXGSCQIIHSD-LJQANCHMSA-N -1 1 454.527 3.178 50 0 JGAAMM O=C1[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4F)C[C@H]32)C(=O)N1CCc1ccccc1 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COC(=O)c1c2c(sc1S(=O)(=O)[N-]CC1CCCCC1)CN(C(=O)c1cccc(C)n1)CC2 ZINC000012160489 555930613 /nfs/dbraw/zinc/93/06/13/555930613.db2.gz WEWBGNGHKHQCHS-UHFFFAOYSA-N -1 1 491.635 3.295 50 0 JGAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]CCc1ccccc1F)CN(C(=O)C(C)(C)C)CC2 ZINC000012190642 555937819 /nfs/dbraw/zinc/93/78/19/555937819.db2.gz DDNPTYCGXOLTRH-UHFFFAOYSA-N -1 1 482.599 3.126 50 0 JGAAMM COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[n-]c(=O)c32)c1 ZINC000012391554 555974598 /nfs/dbraw/zinc/97/45/98/555974598.db2.gz CFNVTOWBNMLISU-OAQYLSRUSA-N -1 1 487.560 3.302 50 0 JGAAMM COc1cc(NC(=O)CSc2nc(-c3ccccc3F)nc3cc(=O)[n-]n32)cc(OC)c1 ZINC000015732617 555976601 /nfs/dbraw/zinc/97/66/01/555976601.db2.gz MHZAMVHNBKDXLM-UHFFFAOYSA-N -1 1 455.471 3.384 50 0 JGAAMM C[C@@H]1CN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(Br)cc3)c2)C[C@H](C)O1 ZINC000012520905 555991559 /nfs/dbraw/zinc/99/15/59/555991559.db2.gz UCNBXBLBSWUQLJ-OKILXGFUSA-N -1 1 453.358 3.499 50 0 JGAAMM CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000012526270 555994402 /nfs/dbraw/zinc/99/44/02/555994402.db2.gz CCFCNNOMIWYHTR-UHFFFAOYSA-N -1 1 487.603 3.336 50 0 JGAAMM CN(Cc1ccccc1F)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000023080658 556007081 /nfs/dbraw/zinc/00/70/81/556007081.db2.gz AOTKBIUVQLKLCS-UHFFFAOYSA-N -1 1 454.483 3.068 50 0 JGAAMM C[C@@H](NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(C)(=O)=O)cc2)ccc1Cl)C1CC1 ZINC000012541550 556015592 /nfs/dbraw/zinc/01/55/92/556015592.db2.gz GZQVAPGELZOAQI-GFCCVEGCSA-N -1 1 456.973 3.073 50 0 JGAAMM COc1ccc(NC(=O)CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000012544749 556020771 /nfs/dbraw/zinc/02/07/71/556020771.db2.gz AVTYEXYBJIQSHB-UHFFFAOYSA-N -1 1 471.510 3.346 50 0 JGAAMM Cc1nc2sc([C@H](c3ccc(Br)cc3)N3CCC4(CC3)OCCO4)c([O-])n2n1 ZINC000023157031 556025590 /nfs/dbraw/zinc/02/55/90/556025590.db2.gz NXHOQQIRBVZXQS-HNNXBMFYSA-N -1 1 465.373 3.496 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)cc1 ZINC000012548627 556027206 /nfs/dbraw/zinc/02/72/06/556027206.db2.gz SYSDFHFXGJEZLI-UHFFFAOYSA-N -1 1 456.520 3.443 50 0 JGAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)N(C)CC(=O)NCc3ccco3)cc2)c1 ZINC000012556943 556043785 /nfs/dbraw/zinc/04/37/85/556043785.db2.gz LUESWFWEZQBPLL-UHFFFAOYSA-N -1 1 455.536 3.086 50 0 JGAAMM O=C(OCc1cc(=O)oc2cc([O-])ccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000023574827 556079243 /nfs/dbraw/zinc/07/92/43/556079243.db2.gz PJBMMYAWOSAOQV-AWEZNQCLSA-N -1 1 477.922 3.296 50 0 JGAAMM COc1ccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1F ZINC000023734315 556086428 /nfs/dbraw/zinc/08/64/28/556086428.db2.gz WYNQYNDEYKTHMY-UHFFFAOYSA-N -1 1 484.509 3.077 50 0 JGAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(Cc2ccsc2)CC1 ZINC000023968141 556108324 /nfs/dbraw/zinc/10/83/24/556108324.db2.gz HYWFKNUYRKJFET-UHFFFAOYSA-N -1 1 499.614 3.278 50 0 JGAAMM 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O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000035397819 569688493 /nfs/dbraw/zinc/68/84/93/569688493.db2.gz ZWJMVVANWPTZQD-INIZCTEOSA-N -1 1 462.547 3.032 50 0 JGAAMM O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cnc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000035397851 569688674 /nfs/dbraw/zinc/68/86/74/569688674.db2.gz MCZJDROESWLTEE-HNNXBMFYSA-N -1 1 480.537 3.171 50 0 JGAAMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1 ZINC000095841965 569729208 /nfs/dbraw/zinc/72/92/08/569729208.db2.gz HBULWFDWABFUTQ-UHFFFAOYSA-N -1 1 496.010 3.075 50 0 JGAAMM NC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1 ZINC000096114231 569733258 /nfs/dbraw/zinc/73/32/58/569733258.db2.gz FXPSRQRWYDESLU-KRWDZBQOSA-N -1 1 473.437 3.176 50 0 biogenic JGAAMM NC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(-c5ccc(O)cc5)coc-4c32)c1 ZINC000096114231 569733259 /nfs/dbraw/zinc/73/32/59/569733259.db2.gz FXPSRQRWYDESLU-KRWDZBQOSA-N -1 1 473.437 3.176 50 0 biogenic JGAAMM Nc1cc(=O)[n-]c(SCC(=O)Nc2nnc(SCc3cccc4ccccc43)s2)n1 ZINC000098087221 569750568 /nfs/dbraw/zinc/75/05/68/569750568.db2.gz KRUHVMRBUJMWCW-UHFFFAOYSA-N -1 1 456.578 3.380 50 0 JGAAMM CCOC(=O)C1=C(NC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)[N-]c2ccccc2N=C1CC ZINC000100495396 569762233 /nfs/dbraw/zinc/76/22/33/569762233.db2.gz LATYBXPBZAZIGI-HOTGVXAUSA-N -1 1 466.538 3.051 50 0 JGAAMM CCOC(=O)C1=C(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)[N-]c2ccccc2N=C1CC ZINC000100495400 569762255 /nfs/dbraw/zinc/76/22/55/569762255.db2.gz LATYBXPBZAZIGI-HZPDHXFCSA-N -1 1 466.538 3.051 50 0 JGAAMM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=S)n2Cc1ccccc1)c1ccc(F)cc1 ZINC000101343135 569793645 /nfs/dbraw/zinc/79/36/45/569793645.db2.gz AQLPQJINIGJQOO-FQEVSTJZSA-N -1 1 478.427 3.233 50 0 JGAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])C[C@H]1c1sccc1C ZINC000101765523 569804479 /nfs/dbraw/zinc/80/44/79/569804479.db2.gz LNPMIBGGHNUKJN-KRWDZBQOSA-N -1 1 452.536 3.306 50 0 JGAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2[O-])C[C@@H]1c1sccc1C ZINC000101765685 569804765 /nfs/dbraw/zinc/80/47/65/569804765.db2.gz OBSWBWWXHDIITM-OAHLLOKOSA-N -1 1 458.927 3.342 50 0 JGAAMM Cn1c2ccccc2n(CCC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)c1=O ZINC000040037466 569814526 /nfs/dbraw/zinc/81/45/26/569814526.db2.gz SFIFDXHTRRZDDM-UHFFFAOYSA-N -1 1 486.500 3.448 50 0 JGAAMM C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000040040067 569814625 /nfs/dbraw/zinc/81/46/25/569814625.db2.gz AROJHLKSKCPYEV-AWEZNQCLSA-N -1 1 484.496 3.199 50 0 JGAAMM CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)[N-]c1ccc(C(=O)OC)cc1 ZINC000045900691 569840256 /nfs/dbraw/zinc/84/02/56/569840256.db2.gz FDNQQKLOLZDGGM-UHFFFAOYSA-N -1 1 467.547 3.466 50 0 JGAAMM CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])n(-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000104169752 569842371 /nfs/dbraw/zinc/84/23/71/569842371.db2.gz GZNDKIVNEHDQGZ-OAQYLSRUSA-N -1 1 450.926 3.344 50 0 JGAAMM COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[n-]c(=O)c32)c(OC)c1 ZINC000046074998 569843766 /nfs/dbraw/zinc/84/37/66/569843766.db2.gz HHLCWHWYNCUZDF-INIZCTEOSA-N -1 1 480.546 3.452 50 0 JGAAMM O=C1[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1CCc1ccccc1 ZINC000230001654 570043392 /nfs/dbraw/zinc/04/33/92/570043392.db2.gz XFTBJBQROXESQF-ABYGYWHVSA-N -1 1 480.568 3.450 50 0 JGAAMM COc1ccc2cc([C@@H](CC(=O)[O-])c3c(O)c(C(C)=O)c(O)c4c(C)cc(=O)oc43)c(=O)n(C)c2c1 ZINC000253405559 570097019 /nfs/dbraw/zinc/09/70/19/570097019.db2.gz IIWWKUHPMDBEHB-OAHLLOKOSA-N -1 1 493.468 3.182 50 0 JGAAMM COc1cc([C@H](CC(=O)NCCc2cnc[nH]2)c2c([O-])c3ccccc3oc2=O)cc(OC)c1OC ZINC000253470525 570099055 /nfs/dbraw/zinc/09/90/55/570099055.db2.gz BFVWMXQTCNXXRO-SFHVURJKSA-N -1 1 493.516 3.128 50 0 JGAAMM CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c([O-])c(Br)c1Br ZINC000000997399 194000008 /nfs/dbraw/zinc/00/00/08/194000008.db2.gz AKVKNHSOACKJJS-LBPRGKRZSA-N -1 1 464.110 3.117 50 0 JGAAMM O=C(c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1)N1CCC2(CC1)OCCO2 ZINC000002938404 194174319 /nfs/dbraw/zinc/17/43/19/194174319.db2.gz TULSPZKDOPWLPN-UHFFFAOYSA-N -1 1 481.368 3.229 50 0 JGAAMM Cc1ccc(CNC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 ZINC000003292185 194267954 /nfs/dbraw/zinc/26/79/54/194267954.db2.gz UQBCETVWVJHACV-UHFFFAOYSA-N -1 1 496.541 3.040 50 0 JGAAMM O=C(c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)N1CCN(c2ncccn2)CC1 ZINC000003427333 194320624 /nfs/dbraw/zinc/32/06/24/194320624.db2.gz IJZPTVCBMULZKY-UHFFFAOYSA-N -1 1 491.495 3.259 50 0 JGAAMM CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)CC1 ZINC000004001762 194368418 /nfs/dbraw/zinc/36/84/18/194368418.db2.gz IREMFCABWRNSAW-UHFFFAOYSA-N -1 1 459.568 3.327 50 0 JGAAMM Cc1ccc([C@@H](NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)c2cccs2)cc1 ZINC000009897250 195017040 /nfs/dbraw/zinc/01/70/40/195017040.db2.gz FBMLRLBFDHZYBO-JOCHJYFZSA-N -1 1 452.580 3.123 50 0 JGAAMM COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)[n-]2)c1 ZINC000009909012 195019885 /nfs/dbraw/zinc/01/98/85/195019885.db2.gz DFGYWCKDNQIAPG-UHFFFAOYSA-N -1 1 465.940 3.408 50 0 JGAAMM O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000009948967 195031969 /nfs/dbraw/zinc/03/19/69/195031969.db2.gz TZNFSTAFYSOYSX-UHFFFAOYSA-N -1 1 481.530 3.305 50 0 JGAAMM CCNC(=O)NC(=O)[C@@H](C)Nc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000012605069 195050216 /nfs/dbraw/zinc/05/02/16/195050216.db2.gz XYABRAMXFVXFOE-CYBMUJFWSA-N -1 1 472.489 3.461 50 0 JGAAMM CCOCCCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OC)c(Br)c2)c1 ZINC000012630309 195062220 /nfs/dbraw/zinc/06/22/20/195062220.db2.gz HBTOIFHOBNRAJS-UHFFFAOYSA-N -1 1 471.373 3.415 50 0 JGAAMM CCc1cc2c(COC(=O)[C@H](C)NC(=O)/C=C/c3ccc(OC)cc3)cc(=O)oc2cc1[O-] ZINC000012679372 195083594 /nfs/dbraw/zinc/08/35/94/195083594.db2.gz SFTJXVNTCSEVQU-VSGCLNPGSA-N -1 1 451.475 3.331 50 0 JGAAMM O=C(Nc1nc2ccccc2[nH]1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000012793470 195133996 /nfs/dbraw/zinc/13/39/96/195133996.db2.gz WSHPAJHNIHDXNR-UHFFFAOYSA-N -1 1 450.476 3.387 50 0 JGAAMM O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000012798296 195137667 /nfs/dbraw/zinc/13/76/67/195137667.db2.gz WPPWBGDARPARLF-HSZRJFAPSA-N -1 1 498.532 3.383 50 0 JGAAMM O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012818712 195148250 /nfs/dbraw/zinc/14/82/50/195148250.db2.gz PKYBGPWNFRXGBZ-WOJBJXKFSA-N -1 1 487.965 3.421 50 0 JGAAMM COc1cc(NC(=O)CSc2nc(-c3ccccc3C)nc3cc(=O)[n-]n32)cc(OC)c1 ZINC000021911226 195329577 /nfs/dbraw/zinc/32/95/77/195329577.db2.gz MQDOXASLBWGDSL-UHFFFAOYSA-N -1 1 451.508 3.141 50 0 JGAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@H](C)C(=O)NC3CCCC3)cc2)cc1 ZINC000057993560 195361255 /nfs/dbraw/zinc/36/12/55/195361255.db2.gz BGGNJESRHVLGHJ-MRXNPFEDSA-N -1 1 459.568 3.063 50 0 JGAAMM COc1cc([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[n-]c(=O)c32)ccc1OCC(N)=O ZINC000021785067 195321348 /nfs/dbraw/zinc/32/13/48/195321348.db2.gz CVPSWHVBJICBEK-MRXNPFEDSA-N -1 1 480.546 3.130 50 0 JGAAMM CCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cccc(OC)c2)cc1 ZINC000021713277 520658907 /nfs/dbraw/zinc/65/89/07/520658907.db2.gz HDTMQJGLOSRVKA-NRFANRHFSA-N -1 1 459.568 3.017 50 0 JGAAMM CCOc1ccc(-c2n[n-]c(=S)n2CCC(=O)Nc2nc(CN3CCOCC3)cs2)cc1 ZINC000022701791 520813557 /nfs/dbraw/zinc/81/35/57/520813557.db2.gz XIADDGKOQVTXAU-UHFFFAOYSA-N -1 1 474.612 3.324 50 0 JGAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3Cc2noc(C3CCC3)n2)cc1 ZINC000064946952 521132428 /nfs/dbraw/zinc/13/24/28/521132428.db2.gz VTYWFYOACMZLMQ-UHFFFAOYSA-N -1 1 470.507 3.493 50 0 JGAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]CC(C)C)CN(Cc1cc(F)c(F)c(F)c1)CC2 ZINC000014984077 521788955 /nfs/dbraw/zinc/78/89/55/521788955.db2.gz YUHAGRIBSNVFFG-UHFFFAOYSA-N -1 1 476.542 3.445 50 0 JGAAMM CC[C@@H](C)[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)CCc1ccccc1)C2 ZINC000014879238 522233589 /nfs/dbraw/zinc/23/35/89/522233589.db2.gz WDOZIHMZPYNAQQ-OAHLLOKOSA-N -1 1 464.609 3.129 50 0 JGAAMM COCCCNC(=O)[C@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)c2)C1 ZINC000021710555 523361327 /nfs/dbraw/zinc/36/13/27/523361327.db2.gz RISVSHDDLVEGDK-NRFANRHFSA-N -1 1 487.622 3.109 50 0 JGAAMM CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000014933468 523562060 /nfs/dbraw/zinc/56/20/60/523562060.db2.gz NIIRJONTYRSLTJ-UHFFFAOYSA-N -1 1 480.521 3.064 50 0 JGAAMM COc1ccc(CNC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccc(F)cc2)CC3)cc1 ZINC000012415346 524053244 /nfs/dbraw/zinc/05/32/44/524053244.db2.gz OULRMEJDEPGLPW-UHFFFAOYSA-N -1 1 468.554 3.297 50 0 JGAAMM COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[n-]c(=O)c32)cc1 ZINC000012409713 524591200 /nfs/dbraw/zinc/59/12/00/524591200.db2.gz ULUZRVRYDNTDMI-OAQYLSRUSA-N -1 1 487.560 3.302 50 0 JGAAMM Cc1cccc(S(=O)(=O)Nc2ccc(N3CCC(CCN4CCOCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000033253680 524806993 /nfs/dbraw/zinc/80/69/93/524806993.db2.gz SNQLOGLTKRIQSN-UHFFFAOYSA-N -1 1 487.622 3.433 50 0 JGAAMM COc1ccc([C@@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)N2CCOCC2)cc1 ZINC000022444814 525185705 /nfs/dbraw/zinc/18/57/05/525185705.db2.gz MHMRWJVQUMMFDP-RUZDIDTESA-N -1 1 495.601 3.299 50 0 JGAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@H](C(=O)NC(C)C)C3)c2)cc1C ZINC000021710211 525611191 /nfs/dbraw/zinc/61/11/91/525611191.db2.gz WOCAJRUIQUPHAN-FQEVSTJZSA-N -1 1 457.596 3.481 50 0 JGAAMM Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)[n-]c2=O)cc1C ZINC000020355875 525631906 /nfs/dbraw/zinc/63/19/06/525631906.db2.gz MRNOWHIZAYXGLY-UHFFFAOYSA-N -1 1 465.503 3.229 50 0 JGAAMM COc1cccc(C(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1 ZINC000014705602 525785556 /nfs/dbraw/zinc/78/55/56/525785556.db2.gz IWXULFMNCRRIFV-UHFFFAOYSA-N -1 1 483.498 3.307 50 0 JGAAMM Cc1ccc(-c2nc3cc(=O)[n-]n3c(SCc3cc(=O)n4nc(C5CC5)sc4n3)n2)cc1 ZINC000021537187 525823270 /nfs/dbraw/zinc/82/32/70/525823270.db2.gz KRRXFXWDTULPSS-UHFFFAOYSA-N -1 1 463.548 3.027 50 0 JGAAMM Cc1ccc2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[n-]3)nc(C)c2c1 ZINC000017197799 526254173 /nfs/dbraw/zinc/25/41/73/526254173.db2.gz LXFRKCJNTQCDAQ-UHFFFAOYSA-N -1 1 457.523 3.342 50 0 JGAAMM O=C(NCCc1c[nH]c2ccccc12)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000017294829 526394677 /nfs/dbraw/zinc/39/46/77/526394677.db2.gz RGMHRSJEMLLGBB-UHFFFAOYSA-N -1 1 475.530 3.111 50 0 JGAAMM O=C(CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc21)NCc1ccccc1Cl ZINC000008592057 526710024 /nfs/dbraw/zinc/71/00/24/526710024.db2.gz SQTRIOBOILSXBQ-UHFFFAOYSA-N -1 1 485.949 3.183 50 0 JGAAMM O=C(NCc1cn2ccccc2n1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000012506118 526804022 /nfs/dbraw/zinc/80/40/22/526804022.db2.gz GXWQTKAHHYRYAO-UHFFFAOYSA-N -1 1 478.530 3.226 50 0 JGAAMM NC(=O)c1cc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)c2)ccc1F ZINC000033063883 527030951 /nfs/dbraw/zinc/03/09/51/527030951.db2.gz YBBKHHXSPZOMTQ-UHFFFAOYSA-N -1 1 485.493 3.139 50 0 JGAAMM Nc1nc([O-])c(CC(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)s1 ZINC000022716784 527137263 /nfs/dbraw/zinc/13/72/63/527137263.db2.gz ZSVHKDQGFGDIBV-MRXNPFEDSA-N -1 1 480.329 3.318 50 0 JGAAMM Nc1nc([O-])c(CC(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(Cl)cc3Cl)cc2)s1 ZINC000022716780 527138379 /nfs/dbraw/zinc/13/83/79/527138379.db2.gz ZSVHKDQGFGDIBV-INIZCTEOSA-N -1 1 480.329 3.318 50 0 JGAAMM O=C(Nc1ccc(F)cc1)c1nnc(C[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)s1 ZINC000064991534 527205026 /nfs/dbraw/zinc/20/50/26/527205026.db2.gz YKZFMFBHNXIYOA-UHFFFAOYSA-N -1 1 460.434 3.427 50 0 JGAAMM O=c1oc2cc(S(=O)(=O)[N-]c3cccc(Br)c3)ccc2n1Cc1noc(C2CC2)n1 ZINC000064946941 527500090 /nfs/dbraw/zinc/50/00/90/527500090.db2.gz BSZIHSMXHBHCQV-UHFFFAOYSA-N -1 1 491.323 3.467 50 0 JGAAMM COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c(OC)c1 ZINC000002634290 554255283 /nfs/dbraw/zinc/25/52/83/554255283.db2.gz LKYPVXOWSICFFC-UHFFFAOYSA-N -1 1 488.493 3.439 50 0 JGAAMM O=C(OCc1cc(=O)oc2cc([O-])ccc12)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000002634823 554255646 /nfs/dbraw/zinc/25/56/46/554255646.db2.gz HMYWZVCXIUNMMT-UHFFFAOYSA-N -1 1 462.435 3.233 50 0 JGAAMM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(Cl)c3)[n-]c2=O)cc1OC ZINC000002712609 554297940 /nfs/dbraw/zinc/29/79/40/554297940.db2.gz IBKIDDQBRSTWQI-UHFFFAOYSA-N -1 1 489.941 3.006 50 0 JGAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N[C@@H]2CCOc3ccccc32)cc1 ZINC000008747839 554650715 /nfs/dbraw/zinc/65/07/15/554650715.db2.gz ARJAOKUUIACETF-TZIWHRDSSA-N -1 1 478.574 3.363 50 0 JGAAMM CC[C@H]1CCc2sc(C(=O)OCc3cc(=O)c4c(C)nn([C@@H]5CCS(=O)(=O)C5)c4[n-]3)cc2C1 ZINC000008862427 554760372 /nfs/dbraw/zinc/76/03/72/554760372.db2.gz RFBSQBXDEPAFSS-WMLDXEAASA-N -1 1 489.619 3.326 50 0 JGAAMM O=C(Cn1c(=O)oc2ccccc21)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000008965832 554840959 /nfs/dbraw/zinc/84/09/59/554840959.db2.gz CTKHMDZWAHPCEC-UHFFFAOYSA-N -1 1 495.513 3.195 50 0 JGAAMM O=C1[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1CCc1ccccc1 ZINC000009089655 554890475 /nfs/dbraw/zinc/89/04/75/554890475.db2.gz XFTBJBQROXESQF-VAVYLYDRSA-N -1 1 480.568 3.245 50 0 biogenic JGAAMM COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3OC)cc2)cc1 ZINC000009126896 554921478 /nfs/dbraw/zinc/92/14/78/554921478.db2.gz IXXFMWUNYMTAHE-UHFFFAOYSA-N -1 1 456.476 3.455 50 0 JGAAMM O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCOCC4)sc3c2)cc1 ZINC000009203499 554973717 /nfs/dbraw/zinc/97/37/17/554973717.db2.gz YTGPVHVCWOFJDK-UHFFFAOYSA-N -1 1 458.565 3.061 50 0 JGAAMM CCOc1ccc2nc(Nc3nc(CSc4nnnn4-c4ccccc4)cc(=O)[n-]3)nc(C)c2c1 ZINC000009312088 555088525 /nfs/dbraw/zinc/08/85/25/555088525.db2.gz KPRNHZBMZXBRHP-UHFFFAOYSA-N -1 1 487.549 3.432 50 0 JGAAMM CN1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[nH]c(=O)n(-c2ccc(Br)cc2)c1[O-] ZINC000009331739 555101393 /nfs/dbraw/zinc/10/13/93/555101393.db2.gz WYHLFLGEKBLBRL-IBGZPJMESA-N -1 1 467.323 3.053 50 0 biogenic JGAAMM CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000009367443 555129465 /nfs/dbraw/zinc/12/94/65/555129465.db2.gz BRKHLSIQPIPLEX-UHFFFAOYSA-N -1 1 482.514 3.260 50 0 JGAAMM COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)[N-]C(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000009467248 555243838 /nfs/dbraw/zinc/24/38/38/555243838.db2.gz DUEFISWFQHLJTK-BXUGYJKXSA-N -1 1 466.534 3.010 50 0 JGAAMM CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000009468052 555246654 /nfs/dbraw/zinc/24/66/54/555246654.db2.gz AZXOBNRUZZOIHQ-GOSISDBHSA-N -1 1 482.514 3.128 50 0 JGAAMM Cc1ccccc1CNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000009515586 555306584 /nfs/dbraw/zinc/30/65/84/555306584.db2.gz SRSBIXLIPIHZPW-HXUWFJFHSA-N -1 1 450.564 3.347 50 0 JGAAMM Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[n-]2)c1C ZINC000009518190 555312550 /nfs/dbraw/zinc/31/25/50/555312550.db2.gz YWJMTUKRULAYKD-UHFFFAOYSA-N -1 1 459.478 3.230 50 0 JGAAMM Cc1cccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[n-]2)c1C ZINC000009518233 555312758 /nfs/dbraw/zinc/31/27/58/555312758.db2.gz JKXHYQBKDHWIEW-UHFFFAOYSA-N -1 1 492.355 3.308 50 0 JGAAMM COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)[n-]2)cc1 ZINC000009518219 555312778 /nfs/dbraw/zinc/31/27/78/555312778.db2.gz YNMUHYWQIAQVRS-UHFFFAOYSA-N -1 1 493.467 3.363 50 0 JGAAMM Cc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(=O)[n-]2)c(C)c1 ZINC000009518235 555312799 /nfs/dbraw/zinc/31/27/99/555312799.db2.gz VAEYAQNVSLRMRU-UHFFFAOYSA-N -1 1 492.355 3.308 50 0 JGAAMM O=S(=O)([N-]c1ccc2c(c1)OC1(CCCC1)O2)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009633197 555335934 /nfs/dbraw/zinc/33/59/34/555335934.db2.gz JZNPLQJMTBWOTG-UHFFFAOYSA-N -1 1 464.565 3.313 50 0 JGAAMM CCC(Nc1cc(C(C)(C)C)nn1-c1ccccc1)=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000013150314 555355336 /nfs/dbraw/zinc/35/53/36/555355336.db2.gz GMZXTYNFKDQEJT-KNTRCKAVSA-N -1 1 455.584 3.136 50 0 JGAAMM CS(=O)(=O)c1ccc(-c2cccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1 ZINC000009572696 555369609 /nfs/dbraw/zinc/36/96/09/555369609.db2.gz JNEUAQCXYXVKBY-UHFFFAOYSA-N -1 1 473.454 3.247 50 0 JGAAMM O=C(COC(=O)Cn1c2ccccc2nc1C(F)(F)F)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000009662860 555369790 /nfs/dbraw/zinc/36/97/90/555369790.db2.gz SHYRBGARUNKCOJ-UHFFFAOYSA-N -1 1 471.338 3.156 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1S(=O)(=O)N1CCOCC1 ZINC000009612819 555446797 /nfs/dbraw/zinc/44/67/97/555446797.db2.gz GXSGCUUMIHHOGY-UHFFFAOYSA-N -1 1 482.624 3.123 50 0 JGAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 ZINC000009715707 555448373 /nfs/dbraw/zinc/44/83/73/555448373.db2.gz ULKKTYKLSWCMJJ-HZPDHXFCSA-N -1 1 465.597 3.112 50 0 JGAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(-c3nnc4n3CCCCC4)c2)cc1NC(C)=O ZINC000009715739 555448401 /nfs/dbraw/zinc/44/84/01/555448401.db2.gz DOIUCIMKYDJGIV-UHFFFAOYSA-N -1 1 455.540 3.439 50 0 JGAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)NCCOc2ccccc2F)cc1 ZINC000009728265 555462544 /nfs/dbraw/zinc/46/25/44/555462544.db2.gz VXPOSANCCVHSPS-FQEVSTJZSA-N -1 1 484.553 3.057 50 0 JGAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 ZINC000009731563 555468738 /nfs/dbraw/zinc/46/87/38/555468738.db2.gz NAFRMNSTCQRJFJ-GOSISDBHSA-N -1 1 462.535 3.238 50 0 JGAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)NCCc2ccco2)c1 ZINC000009780784 555500256 /nfs/dbraw/zinc/50/02/56/555500256.db2.gz NWEFKYWHYXQNJT-IBGZPJMESA-N -1 1 454.552 3.065 50 0 JGAAMM COC(=O)Cc1cc(=O)[n-]c(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)n1 ZINC000014014026 555670698 /nfs/dbraw/zinc/67/06/98/555670698.db2.gz XADJKEYKWVSMEN-GOSISDBHSA-N -1 1 466.519 3.269 50 0 JGAAMM COc1ccccc1NC(=O)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000020235799 555728581 /nfs/dbraw/zinc/72/85/81/555728581.db2.gz OALMRTLJSMVYMK-IBGZPJMESA-N -1 1 454.533 3.358 50 0 JGAAMM COc1ccccc1NC(=O)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000020235803 555728714 /nfs/dbraw/zinc/72/87/14/555728714.db2.gz OALMRTLJSMVYMK-LJQANCHMSA-N -1 1 454.533 3.358 50 0 JGAAMM O=C(Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)OCCCn1c(=O)[nH]c2ccccc21 ZINC000011202468 555766400 /nfs/dbraw/zinc/76/64/00/555766400.db2.gz CKBOFNMLPABPBG-UHFFFAOYSA-N -1 1 483.521 3.446 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCc3nc4ccccc4n3C)cc2)cc1 ZINC000015132058 555879534 /nfs/dbraw/zinc/87/95/34/555879534.db2.gz TZSUQDKIGMWNIW-UHFFFAOYSA-N -1 1 450.520 3.313 50 0 JGAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccccc1)CN(C(=O)c1ccccc1)CC2 ZINC000012034256 555887989 /nfs/dbraw/zinc/88/79/89/555887989.db2.gz CXYOFARREFSSJK-UHFFFAOYSA-N -1 1 470.572 3.212 50 0 JGAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1cccc(Cl)c1)CN(C(=O)C1(C)CC1)CC2 ZINC000012039868 555892587 /nfs/dbraw/zinc/89/25/87/555892587.db2.gz JQICMMQMFLSFAE-UHFFFAOYSA-N -1 1 483.011 3.351 50 0 JGAAMM COC(=O)c1cc(CNC(=O)CC(C)(C)C)cc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000012151595 555924493 /nfs/dbraw/zinc/92/44/93/555924493.db2.gz IIWLYPWRXMWJTR-UHFFFAOYSA-N -1 1 476.551 3.098 50 0 JGAAMM O=C(Nc1ccccc1)[C@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21 ZINC000012390853 555973757 /nfs/dbraw/zinc/97/37/57/555973757.db2.gz FDUOKVLFWBMISB-FQEVSTJZSA-N -1 1 457.534 3.294 50 0 JGAAMM O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000012552043 556034276 /nfs/dbraw/zinc/03/42/76/556034276.db2.gz RAJSJUUXVZTKJI-DEOSSOPVSA-N -1 1 465.575 3.291 50 0 JGAAMM O=S(=O)([N-]c1cccc(S(=O)(=O)NCc2ccco2)c1)c1cccc(Br)c1 ZINC000012557080 556044120 /nfs/dbraw/zinc/04/41/20/556044120.db2.gz SGTNNQZAFZLGDQ-UHFFFAOYSA-N -1 1 471.354 3.321 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)COc3cc(C)on3)ccc2N2CCCC2)cc1 ZINC000012557074 556044131 /nfs/dbraw/zinc/04/41/31/556044131.db2.gz UTMVGQCKEZVBEU-UHFFFAOYSA-N -1 1 486.550 3.410 50 0 JGAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2ccccc2O)CC1 ZINC000015933638 556071313 /nfs/dbraw/zinc/07/13/13/556071313.db2.gz SIMFQBQIMJCDOE-UHFFFAOYSA-N -1 1 455.511 3.295 50 0 JGAAMM COc1ccc(NC(=O)N([O-])[C@H]2N(CCN3CCOCC3)C(=S)SC2(C)C)cc1Cl ZINC000024983686 556168938 /nfs/dbraw/zinc/16/89/38/556168938.db2.gz KKISDJKEGCTDMU-MRXNPFEDSA-N -1 1 475.036 3.342 50 0 JGAAMM COC(=O)c1cc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cn1C ZINC000025054434 556175760 /nfs/dbraw/zinc/17/57/60/556175760.db2.gz JXTSNIZYAPFDGU-UHFFFAOYSA-N -1 1 499.545 3.025 50 0 JGAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(Cl)cc3)[n-]c2=O)cc1 ZINC000016954594 556185907 /nfs/dbraw/zinc/18/59/07/556185907.db2.gz QBHSAPFUCYFWQO-UHFFFAOYSA-N -1 1 479.967 3.086 50 0 JGAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3)[n-]c2=O)cc1Cl ZINC000017043387 556210130 /nfs/dbraw/zinc/21/01/30/556210130.db2.gz FYUZAMWCNDSDTF-UHFFFAOYSA-N -1 1 465.940 3.408 50 0 JGAAMM NC(=O)Nc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)c2)cc1 ZINC000025884977 556237933 /nfs/dbraw/zinc/23/79/33/556237933.db2.gz STPKXQIGPBTCFL-UHFFFAOYSA-N -1 1 482.518 3.392 50 0 JGAAMM O=C(Nc1nc2ccccc2[nH]1)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000017304466 556253672 /nfs/dbraw/zinc/25/36/72/556253672.db2.gz SXIGDMNIMVSVIB-UHFFFAOYSA-N -1 1 450.476 3.387 50 0 JGAAMM Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])c1 ZINC000017360577 556259733 /nfs/dbraw/zinc/25/97/33/556259733.db2.gz RTMIVGZMOUWCPE-UHFFFAOYSA-N -1 1 487.607 3.435 50 0 JGAAMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3C[C@@H](C)O[C@@H](C)C3)ccc2C)cc1 ZINC000018067891 556283126 /nfs/dbraw/zinc/28/31/26/556283126.db2.gz UBJQXPLXNBPXDM-OTWHNJEPSA-N -1 1 474.579 3.285 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4csc(C)n4)CC3)c2)cc1 ZINC000028959942 556344988 /nfs/dbraw/zinc/34/49/88/556344988.db2.gz KGHWHUZLBRQNTB-UHFFFAOYSA-N -1 1 486.619 3.219 50 0 JGAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)NCc2cccs2)c1 ZINC000013128206 556346681 /nfs/dbraw/zinc/34/66/81/556346681.db2.gz LPVQCDUQBSUZCS-GOSISDBHSA-N -1 1 456.593 3.491 50 0 JGAAMM Cc1noc(C)c1COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])cc1 ZINC000032741714 556481398 /nfs/dbraw/zinc/48/13/98/556481398.db2.gz BABWBHBXDQDPNO-LJQANCHMSA-N -1 1 470.551 3.461 50 0 JGAAMM CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCC(C(=O)c3ccc([O-])cc3)CC2)cc1 ZINC000032898945 556526367 /nfs/dbraw/zinc/52/63/67/556526367.db2.gz AOKPOJYEQUMBCM-UHFFFAOYSA-N -1 1 472.607 3.477 50 0 JGAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(OCCC(N)=O)cc3)cc2)ccc1F ZINC000032933096 556548544 /nfs/dbraw/zinc/54/85/44/556548544.db2.gz WKRBOVCTMTUDRT-UHFFFAOYSA-N -1 1 471.510 3.441 50 0 JGAAMM O=S(=O)([N-]C[C@@H](c1cccnc1)N1CCN(c2ccccc2F)CC1)c1cc(F)ccc1F ZINC000056896445 563206299 /nfs/dbraw/zinc/20/62/99/563206299.db2.gz UEMYILGBRXBWBY-QFIPXVFZSA-N -1 1 476.524 3.341 50 0 JGAAMM Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000032975665 569606272 /nfs/dbraw/zinc/60/62/72/569606272.db2.gz RWYIOKLBYOTORC-RTBURBONSA-N -1 1 470.547 3.242 50 0 JGAAMM Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(Br)c(C)c4)cc32)no1 ZINC000064450603 569617210 /nfs/dbraw/zinc/61/72/10/569617210.db2.gz YITYZGBCZPCDBX-UHFFFAOYSA-N -1 1 493.339 3.175 50 0 JGAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Cl)[n-]c2=O)cc1OC ZINC000064592025 569622301 /nfs/dbraw/zinc/62/23/01/569622301.db2.gz OTSJDYWQWGRLKA-UHFFFAOYSA-N -1 1 495.966 3.416 50 0 JGAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)[n-]c2=O)cc1OC ZINC000064592028 569622383 /nfs/dbraw/zinc/62/23/83/569622383.db2.gz NEHBAWBTFLZSFC-UHFFFAOYSA-N -1 1 495.966 3.416 50 0 JGAAMM Cc1ccccc1S(=O)(=O)[N-]c1cnc(N2CCC[C@H](C[NH+]3CCCC3)C2)c(C(=O)[O-])c1 ZINC000064843487 569637929 /nfs/dbraw/zinc/63/79/29/569637929.db2.gz KOMITTXTTYHFEK-GOSISDBHSA-N -1 1 458.584 3.201 50 0 JGAAMM Cc1nn(C)c(C)c1CCCN(C)c1ncc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000064844078 569638101 /nfs/dbraw/zinc/63/81/01/569638101.db2.gz HLRZTTGOFPBICG-UHFFFAOYSA-N -1 1 475.546 3.139 50 0 JGAAMM CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)cc2)c1C ZINC000064844235 569638276 /nfs/dbraw/zinc/63/82/76/569638276.db2.gz BNYLNAHECCZAPW-UHFFFAOYSA-N -1 1 487.582 3.101 50 0 JGAAMM CC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cnc2N(C)CCCc2c(C)nn(C)c2C)cc1 ZINC000064844114 569638328 /nfs/dbraw/zinc/63/83/28/569638328.db2.gz JIOLPMWYXRGZCE-UHFFFAOYSA-N -1 1 499.593 3.203 50 0 JGAAMM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(Cl)cc4)c(C)cc32)no1 ZINC000065022620 569649300 /nfs/dbraw/zinc/64/93/00/569649300.db2.gz URIQOKJYLLFMKE-UHFFFAOYSA-N -1 1 462.915 3.320 50 0 JGAAMM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(OC)c(Cl)c4)c(C)cc32)no1 ZINC000065022711 569649416 /nfs/dbraw/zinc/64/94/16/569649416.db2.gz XXLQBYKPUAZGTF-UHFFFAOYSA-N -1 1 492.941 3.329 50 0 JGAAMM Cc1cc2c(cc1S(=O)(=O)[N-]c1ccccc1)OCC(=O)N2Cc1noc(C2CCC2)n1 ZINC000065022900 569649754 /nfs/dbraw/zinc/64/97/54/569649754.db2.gz SLCHTCUZXIAABL-UHFFFAOYSA-N -1 1 454.508 3.372 50 0 JGAAMM COc1cc([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)cc(OC)c1OC ZINC000065115291 569665477 /nfs/dbraw/zinc/66/54/77/569665477.db2.gz VAOQTGWIPONZIP-UHFFFAOYSA-N -1 1 475.523 3.281 50 0 JGAAMM O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000035397818 569688399 /nfs/dbraw/zinc/68/83/99/569688399.db2.gz ZWJMVVANWPTZQD-MRXNPFEDSA-N -1 1 462.547 3.032 50 0 JGAAMM O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)cnc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000035397841 569688443 /nfs/dbraw/zinc/68/84/43/569688443.db2.gz CLIOETUPJOVHJC-INIZCTEOSA-N -1 1 462.547 3.032 50 0 JGAAMM CCc1ccc(S(=O)(=O)[N-]c2cnc(N3CCC[C@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1 ZINC000035397838 569688500 /nfs/dbraw/zinc/68/85/00/569688500.db2.gz PPMQOTPCRJWLMM-LJQANCHMSA-N -1 1 472.611 3.455 50 0 JGAAMM CCc1ccc(S(=O)(=O)[N-]c2cnc(N3CCC[C@@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1 ZINC000035397839 569688504 /nfs/dbraw/zinc/68/85/04/569688504.db2.gz PPMQOTPCRJWLMM-IBGZPJMESA-N -1 1 472.611 3.455 50 0 JGAAMM CC(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)cc1 ZINC000095841957 569729113 /nfs/dbraw/zinc/72/91/13/569729113.db2.gz JHBRKJKXNHTDAZ-UHFFFAOYSA-N -1 1 489.619 3.236 50 0 JGAAMM NC(=O)COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 ZINC000096115258 569734310 /nfs/dbraw/zinc/73/43/10/569734310.db2.gz INAPMGHJKHRLKP-KRWDZBQOSA-N -1 1 473.437 3.176 50 0 biogenic JGAAMM NC(=O)COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(-c5ccc(O)cc5)coc-4c32)cc1 ZINC000096115258 569734311 /nfs/dbraw/zinc/73/43/11/569734311.db2.gz INAPMGHJKHRLKP-KRWDZBQOSA-N -1 1 473.437 3.176 50 0 biogenic JGAAMM COC(=O)C[C@@H](c1c(Cc2ccc(OC)cc2)[n-][nH]c1=O)c1cc(OC)c2c(c1)OCCO2 ZINC000096116082 569735022 /nfs/dbraw/zinc/73/50/22/569735022.db2.gz BNYNLDGWGUPAEL-QGZVFWFLSA-N -1 1 454.479 3.190 50 0 biogenic JGAAMM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1ccc(Br)cc1 ZINC000101455988 569798120 /nfs/dbraw/zinc/79/81/20/569798120.db2.gz JCIIDPMWONEPFD-QGZVFWFLSA-N -1 1 475.343 3.208 50 0 JGAAMM CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1ccc(Br)cc1 ZINC000101455983 569798159 /nfs/dbraw/zinc/79/81/59/569798159.db2.gz JCIIDPMWONEPFD-KRWDZBQOSA-N -1 1 475.343 3.208 50 0 JGAAMM COc1ccc([C@@H]2C[C@@H](c3ccccc3Cl)N3NC(NC(=O)CCCC(=O)[O-])=NC3=N2)cc1 ZINC000038196380 569800688 /nfs/dbraw/zinc/80/06/88/569800688.db2.gz PAKQVLULYHKIIE-OALUTQOASA-N -1 1 469.929 3.438 50 0 JGAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)cc1 ZINC000101628860 569802065 /nfs/dbraw/zinc/80/20/65/569802065.db2.gz LVKPJDMISWHSJQ-PMACEKPBSA-N -1 1 470.547 3.258 50 0 JGAAMM CCOc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])=NN1C(=O)CC ZINC000101765504 569804573 /nfs/dbraw/zinc/80/45/73/569804573.db2.gz RNLAUAVZHNHSQQ-HXUWFJFHSA-N -1 1 476.533 3.335 50 0 JGAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])C[C@@H]1c1sccc1C ZINC000101765526 569804592 /nfs/dbraw/zinc/80/45/92/569804592.db2.gz LNPMIBGGHNUKJN-QGZVFWFLSA-N -1 1 452.536 3.306 50 0 JGAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2[O-])C[C@H]1c1sccc1C ZINC000101765679 569804760 /nfs/dbraw/zinc/80/47/60/569804760.db2.gz OBSWBWWXHDIITM-HNNXBMFYSA-N -1 1 458.927 3.342 50 0 JGAAMM O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1[O-] ZINC000039976184 569812744 /nfs/dbraw/zinc/81/27/44/569812744.db2.gz YPSVLNDLLWXAMX-UHFFFAOYSA-N -1 1 484.921 3.264 50 0 JGAAMM C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000040040068 569814617 /nfs/dbraw/zinc/81/46/17/569814617.db2.gz AROJHLKSKCPYEV-CQSZACIVSA-N -1 1 484.496 3.199 50 0 JGAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)Nc1ccccc1F ZINC000040050373 569814954 /nfs/dbraw/zinc/81/49/54/569814954.db2.gz KANIADSHKCNKCR-UHFFFAOYSA-N -1 1 498.579 3.139 50 0 JGAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H](C(=O)NCC4CC4)C3)cc2)cc1 ZINC000040146797 569818249 /nfs/dbraw/zinc/81/82/49/569818249.db2.gz CFZNILMIBXJYSU-HXUWFJFHSA-N -1 1 485.606 3.265 50 0 JGAAMM COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(SCc4ccccc4C)[n-]c(=O)c32)c(OC)c1 ZINC000046074768 569843499 /nfs/dbraw/zinc/84/34/99/569843499.db2.gz ODSJVZLFQWKSQM-MRXNPFEDSA-N -1 1 480.546 3.452 50 0 JGAAMM COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4F)[n-]c(=O)c32)cc1 ZINC000046075335 569844083 /nfs/dbraw/zinc/84/40/83/569844083.db2.gz DVYKBKPGUXBMJV-HNNXBMFYSA-N -1 1 454.483 3.274 50 0 JGAAMM COC(=O)C[C@H](c1c([O-])nc2ccc(Br)cn2c1=O)C1=Cc2ccccc2OC1 ZINC000205961282 569874565 /nfs/dbraw/zinc/87/45/65/569874565.db2.gz XHJFZNAHVYMVLF-HNNXBMFYSA-N -1 1 457.280 3.285 50 0 JGAAMM CN(c1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)c1)S(C)(=O)=O ZINC000001049674 194009649 /nfs/dbraw/zinc/00/96/49/194009649.db2.gz FFFBYAKEXDPZNG-UHFFFAOYSA-N -1 1 459.549 3.136 50 0 JGAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(C)(=O)=O)cc2)c1 ZINC000001151111 194050672 /nfs/dbraw/zinc/05/06/72/194050672.db2.gz BWAVYHIKUHMPJL-UHFFFAOYSA-N -1 1 491.566 3.340 50 0 JGAAMM CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)[N-]C(=O)c2ccc(C(C)(C)C)cc2)ccc1C ZINC000003218040 194241478 /nfs/dbraw/zinc/24/14/78/194241478.db2.gz VTUICSJOVTYFSN-UHFFFAOYSA-N -1 1 488.606 3.436 50 0 JGAAMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000003252062 194252261 /nfs/dbraw/zinc/25/22/61/194252261.db2.gz YEIUPVGVFKYTDG-UHFFFAOYSA-N -1 1 482.486 3.353 50 0 JGAAMM O=C(O[C@H]1CCOC1=O)c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1Cl ZINC000003270148 194257851 /nfs/dbraw/zinc/25/78/51/194257851.db2.gz CZDHYZRZVNSQGY-HNNXBMFYSA-N -1 1 474.716 3.376 50 0 JGAAMM O=C(c1cnn(C(=O)c2ccccc2[N-]S(=O)(=O)c2cccs2)c1)c1ccccc1O ZINC000003335773 194287686 /nfs/dbraw/zinc/28/76/86/194287686.db2.gz PZRJYYVBRKLMAY-UHFFFAOYSA-N -1 1 453.501 3.371 50 0 JGAAMM CS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccco3)c2)cc1 ZINC000003353864 194297174 /nfs/dbraw/zinc/29/71/74/194297174.db2.gz KCKMFAXGEMOLFU-UHFFFAOYSA-N -1 1 468.940 3.067 50 0 JGAAMM Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C[C@H](CC(=O)[O-])c3ccccc3)cc2)n1 ZINC000003855434 194364985 /nfs/dbraw/zinc/36/49/85/194364985.db2.gz PZAGHICZLCCRIX-GOSISDBHSA-N -1 1 468.535 3.481 50 0 JGAAMM COc1ccc(C(=O)[N-]C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1 ZINC000009222465 194607307 /nfs/dbraw/zinc/60/73/07/194607307.db2.gz FNGKUNHFZIDOKE-UHFFFAOYSA-N -1 1 459.531 3.446 50 0 JGAAMM COc1ccc(CN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C2CC2)cc1 ZINC000009888710 195015236 /nfs/dbraw/zinc/01/52/36/195015236.db2.gz VDOROXDORMQATP-UHFFFAOYSA-N -1 1 492.557 3.470 50 0 JGAAMM O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])c1ccccc1I ZINC000012747369 195103265 /nfs/dbraw/zinc/10/32/65/195103265.db2.gz RZSYEYUINIIKPU-UHFFFAOYSA-N -1 1 472.304 3.034 50 0 JGAAMM Cc1cc(C)n(-c2ccc([N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1 ZINC000012771815 195118277 /nfs/dbraw/zinc/11/82/77/195118277.db2.gz CTCVRRFWMJTITM-UHFFFAOYSA-N -1 1 460.581 3.074 50 0 JGAAMM O=C([O-])[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000020677456 195202319 /nfs/dbraw/zinc/20/23/19/195202319.db2.gz FPWLEYWBGWSKES-SANMLTNESA-N -1 1 476.577 3.113 50 0 JGAAMM COc1ccc(CN2CCN([C@@H](C(=O)[O-])c3c[nH]c4cc(F)ccc43)CC2)c(OC)c1OC ZINC000020720408 195206269 /nfs/dbraw/zinc/20/62/69/195206269.db2.gz IBITTZIUFYKTIV-OAQYLSRUSA-N -1 1 457.502 3.276 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@H](C(=O)N2CCCCC2)O3)cc1Cl ZINC000020989696 195261693 /nfs/dbraw/zinc/26/16/93/195261693.db2.gz NZKRMCFUIHJGGH-HXUWFJFHSA-N -1 1 466.943 3.302 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3ccnn3C(C)C)c2)cc1 ZINC000021275722 195293091 /nfs/dbraw/zinc/29/30/91/195293091.db2.gz FQHRUEQIVVKLQR-INIZCTEOSA-N -1 1 486.550 3.457 50 0 JGAAMM COCCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000021713052 195320288 /nfs/dbraw/zinc/32/02/88/195320288.db2.gz QZQNINAVLZCWDB-XMMPIXPASA-N -1 1 499.633 3.124 50 0 JGAAMM COc1cc([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[n-]c(=O)c32)ccc1OCC(N)=O ZINC000021785061 195321324 /nfs/dbraw/zinc/32/13/24/195321324.db2.gz MQOIZCZLNAVOIE-MRXNPFEDSA-N -1 1 480.546 3.130 50 0 JGAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](CC(=O)N2CCCC2)CS3)c1 ZINC000033290367 518446237 /nfs/dbraw/zinc/44/62/37/518446237.db2.gz FDZSZMFADFKDAY-QGZVFWFLSA-N -1 1 487.603 3.363 50 0 JGAAMM CC(C)CCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000021712638 519661498 /nfs/dbraw/zinc/66/14/98/519661498.db2.gz VJYMGEKZQZNMOC-OAQYLSRUSA-N -1 1 461.559 3.393 50 0 JGAAMM CCCCNC(=O)[C@@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3cccc(OC)c3)c2)C1 ZINC000021710840 520655690 /nfs/dbraw/zinc/65/56/90/520655690.db2.gz ZKXVIRYOZQEGAU-LJQANCHMSA-N -1 1 473.595 3.265 50 0 JGAAMM CCOc1ccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 ZINC000012526063 520962102 /nfs/dbraw/zinc/96/21/02/520962102.db2.gz TTXWNLZTVNZJSN-UHFFFAOYSA-N -1 1 480.546 3.328 50 0 JGAAMM CCN(c1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3cccnc3)c(=O)c2c1 ZINC000004654433 521500797 /nfs/dbraw/zinc/50/07/97/521500797.db2.gz UPWHEUMTDXPLME-UHFFFAOYSA-N -1 1 462.531 3.068 50 0 JGAAMM CCOc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3)cc21 ZINC000008592159 521526625 /nfs/dbraw/zinc/52/66/25/521526625.db2.gz CBIXTVLXINXPEX-UHFFFAOYSA-N -1 1 481.530 3.250 50 0 JGAAMM CCCn1nc(C)cc1CN(C)c1ncc(NS(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-] ZINC000035397889 521669499 /nfs/dbraw/zinc/66/94/99/521669499.db2.gz WLVJWKNUURNKAE-UHFFFAOYSA-N -1 1 461.519 3.271 50 0 JGAAMM COc1cc(Br)c(OC)c(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])c1 ZINC000022415351 522024752 /nfs/dbraw/zinc/02/47/52/522024752.db2.gz CVKOIMMLLXWCCJ-UHFFFAOYSA-N -1 1 485.356 3.209 50 0 JGAAMM 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O=C(NCCc1ccccc1)c1c[n-]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O ZINC000008595133 526425783 /nfs/dbraw/zinc/42/57/83/526425783.db2.gz UJAFUDLLBOFOMC-UHFFFAOYSA-N -1 1 465.506 3.441 50 0 JGAAMM Cc1noc(C)c1CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000012524857 526483535 /nfs/dbraw/zinc/48/35/35/526483535.db2.gz PDKWSIZOSPVALD-UHFFFAOYSA-N -1 1 457.508 3.435 50 0 JGAAMM O=C(NC[C@H]1CCCO1)C1CCN(c2nc(=O)c3scc(-c4ccccc4F)c3[n-]2)CC1 ZINC000049421099 526597437 /nfs/dbraw/zinc/59/74/37/526597437.db2.gz UKBYIQPIDKCWER-OAHLLOKOSA-N -1 1 456.543 3.302 50 0 JGAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020419481 526702716 /nfs/dbraw/zinc/70/27/16/526702716.db2.gz JWRDXXGTBQOHBV-UHFFFAOYSA-N -1 1 479.558 3.174 50 0 JGAAMM O=C(CSc1nc2c(c(=O)[n-]1)CN(Cc1ccc(F)cc1)CC2)NCc1ccc2c(c1)OCO2 ZINC000021810396 527054758 /nfs/dbraw/zinc/05/47/58/527054758.db2.gz DJSVARYWOQEAFX-UHFFFAOYSA-N -1 1 482.537 3.017 50 0 JGAAMM O=S(=O)([N-]c1ccc(-c2noc(CNS(=O)(=O)c3ccccc3)n2)cc1)c1ccccc1 ZINC000033122808 527233870 /nfs/dbraw/zinc/23/38/70/527233870.db2.gz AVIQGQPRNJKHND-UHFFFAOYSA-N -1 1 470.532 3.016 50 0 JGAAMM O=C(Nc1ccccc1F)c1nnc(C[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)s1 ZINC000064991743 527422711 /nfs/dbraw/zinc/42/27/11/527422711.db2.gz FEZNPFPXBADHCF-UHFFFAOYSA-N -1 1 460.434 3.427 50 0 JGAAMM COc1ccc(CCNC(=O)C(=C([O-])c2ccccc2)n2cc(Cl)ccc2=O)cc1OC ZINC000000819458 553785925 /nfs/dbraw/zinc/78/59/25/553785925.db2.gz GDAXYSQLXATYMS-QFIPXVFZSA-N -1 1 454.910 3.302 50 0 JGAAMM Cc1csc(CC(=O)N2CCN(C(=O)c3cccc([N-]S(=O)(=O)c4ccc(C)cc4)c3)CC2)n1 ZINC000008745039 554648269 /nfs/dbraw/zinc/64/82/69/554648269.db2.gz ONTAZYQYFRXUNM-UHFFFAOYSA-N -1 1 498.630 3.088 50 0 JGAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1 ZINC000008747841 554650736 /nfs/dbraw/zinc/65/07/36/554650736.db2.gz ARJAOKUUIACETF-PZJWPPBQSA-N -1 1 478.574 3.363 50 0 JGAAMM COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000008764368 554664880 /nfs/dbraw/zinc/66/48/80/554664880.db2.gz LLTJTHBVLYXKGA-HXUWFJFHSA-N -1 1 473.481 3.445 50 0 biogenic JGAAMM COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000008764368 554664882 /nfs/dbraw/zinc/66/48/82/554664882.db2.gz LLTJTHBVLYXKGA-HXUWFJFHSA-N -1 1 473.481 3.445 50 0 biogenic JGAAMM CN1CCc2c3ccccc3[nH]c2[C@@H]1c1c(=O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1[O-] ZINC000008790102 554683106 /nfs/dbraw/zinc/68/31/06/554683106.db2.gz SFNHXPDYDKJQJD-IBGZPJMESA-N -1 1 456.424 3.309 50 0 biogenic JGAAMM CN1CCc2c3ccccc3[nH]c2[C@H]1c1c(=O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1[O-] ZINC000008790103 554683120 /nfs/dbraw/zinc/68/31/20/554683120.db2.gz SFNHXPDYDKJQJD-LJQANCHMSA-N -1 1 456.424 3.309 50 0 biogenic JGAAMM CC[C@@H]1CCc2sc(C(=O)OCc3cc(=O)c4c(C)nn([C@H]5CCS(=O)(=O)C5)c4[n-]3)cc2C1 ZINC000008862428 554760401 /nfs/dbraw/zinc/76/04/01/554760401.db2.gz RFBSQBXDEPAFSS-PBHICJAKSA-N 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Cc1ccc(S(=O)(=O)[N-]c2cccc(C3=NN(S(C)(=O)=O)[C@@H](c4ccco4)C3)c2)cc1 ZINC000009203330 554973499 /nfs/dbraw/zinc/97/34/99/554973499.db2.gz BYHVCCWGEGAUGY-HXUWFJFHSA-N -1 1 459.549 3.500 50 0 JGAAMM O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000009319791 555094597 /nfs/dbraw/zinc/09/45/97/555094597.db2.gz AXHVSTUQJXFQDY-UHFFFAOYSA-N -1 1 493.541 3.273 50 0 JGAAMM CN(c1ccccc1)S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000009438598 555208236 /nfs/dbraw/zinc/20/82/36/555208236.db2.gz USHAGYXPKBTJLJ-UHFFFAOYSA-N -1 1 460.533 3.084 50 0 JGAAMM C[C@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)c1ccc(-n2cncn2)cc1 ZINC000009467969 555246567 /nfs/dbraw/zinc/24/65/67/555246567.db2.gz DOFSICDGROCWIO-INIZCTEOSA-N -1 1 491.529 3.288 50 0 JGAAMM Cc1cccc2nc(CSc3nc4[nH]ncc4c(=O)n3-c3ccccc3Cl)cc(=O)n12 ZINC000009490626 555266336 /nfs/dbraw/zinc/26/63/36/555266336.db2.gz IDZSBWBNJJKNPG-UHFFFAOYSA-N -1 1 450.911 3.371 50 0 JGAAMM COc1ccccc1CCNC(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1 ZINC000009507343 555291586 /nfs/dbraw/zinc/29/15/86/555291586.db2.gz OVKQLBFSUGJEGM-JOCHJYFZSA-N -1 1 494.617 3.480 50 0 JGAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)NCc2ccccc2)c1 ZINC000009508441 555294806 /nfs/dbraw/zinc/29/48/06/555294806.db2.gz UMVNBSBYNXCZPI-HXUWFJFHSA-N -1 1 450.564 3.429 50 0 JGAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)NC(=O)NC3CCCC3)cc2)cc1C ZINC000009511079 555300545 /nfs/dbraw/zinc/30/05/45/555300545.db2.gz NWRZVNDLJXYHMQ-UHFFFAOYSA-N -1 1 473.551 3.029 50 0 JGAAMM CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000009634509 555339651 /nfs/dbraw/zinc/33/96/51/555339651.db2.gz WXQLOGJIKAKGJE-UHFFFAOYSA-N -1 1 493.541 3.408 50 0 JGAAMM COc1ccc(CCNC(=O)CSc2nc(-c3ccccc3F)nc3cc(=O)[n-]n32)cc1OC ZINC000009641621 555352328 /nfs/dbraw/zinc/35/23/28/555352328.db2.gz CWYOQWHJISCZDK-UHFFFAOYSA-N -1 1 483.525 3.104 50 0 JGAAMM O=S(=O)([N-]c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccc2c(c1)OCCO2 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Cc1ccc([N-]S(=O)(=O)c2ccc(C(N)=O)cc2)cc1S(=O)(=O)Nc1ccccc1Cl ZINC000012584674 556082244 /nfs/dbraw/zinc/08/22/44/556082244.db2.gz VEHZUZNLRNKUJJ-UHFFFAOYSA-N -1 1 479.967 3.349 50 0 JGAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000023766290 556087980 /nfs/dbraw/zinc/08/79/80/556087980.db2.gz FPQBGMBZZROBBF-UHFFFAOYSA-N -1 1 459.568 3.489 50 0 JGAAMM O=C(Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)NC[C@@H]1COc2ccccc2O1 ZINC000012738967 556107123 /nfs/dbraw/zinc/10/71/23/556107123.db2.gz IAJVNUJXXGQZJW-LJQANCHMSA-N -1 1 456.495 3.125 50 0 JGAAMM CC(C)CN1CCO[C@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2)C1 ZINC000024061053 556118331 /nfs/dbraw/zinc/11/83/31/556118331.db2.gz QWYJYJCPJFFLCM-QGZVFWFLSA-N -1 1 472.032 3.289 50 0 JGAAMM Cc1ccc(NC(=O)c2csc(S(N)(=O)=O)c2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000024751032 556149479 /nfs/dbraw/zinc/14/94/79/556149479.db2.gz GQZFVMGETBVHDZ-UHFFFAOYSA-N -1 1 485.996 3.410 50 0 JGAAMM 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COc1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc([C@@H](C)O)cc3)cc2)cc1OC ZINC000013097163 556293328 /nfs/dbraw/zinc/29/33/28/556293328.db2.gz DOZCWENEIPKFNW-MRXNPFEDSA-N -1 1 470.547 3.488 50 0 JGAAMM Cc1ccnc(NC(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)c1 ZINC000027648411 556301663 /nfs/dbraw/zinc/30/16/63/556301663.db2.gz YDOINXWTHYRPBJ-GOSISDBHSA-N -1 1 451.552 3.455 50 0 JGAAMM O=C(NCc1ccc2c(c1)OCO2)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1 ZINC000013128775 556348953 /nfs/dbraw/zinc/34/89/53/556348953.db2.gz NSJHTAWULIJAOX-UHFFFAOYSA-N -1 1 482.514 3.307 50 0 JGAAMM NC(=O)c1cc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)ccc1Cl ZINC000029339265 556350664 /nfs/dbraw/zinc/35/06/64/556350664.db2.gz JPWDRCFFGIEONQ-UHFFFAOYSA-N -1 1 487.921 3.263 50 0 JGAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC(c4nncn4C)CC3)c2)cc1F ZINC000030652610 556369349 /nfs/dbraw/zinc/36/93/49/556369349.db2.gz QRGZYOMYUSKYGF-UHFFFAOYSA-N -1 1 457.531 3.083 50 0 JGAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1Br ZINC000032506284 556439776 /nfs/dbraw/zinc/43/97/76/556439776.db2.gz ZGIHLLUXEKOCPW-UHFFFAOYSA-N -1 1 477.402 3.335 50 0 JGAAMM Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)C3=NN(c4ccccc4)C(=O)[C@H](C)N3)ccc2C)c1 ZINC000032672265 556468602 /nfs/dbraw/zinc/46/86/02/556468602.db2.gz PDYWHHXLDGGMLF-SFHVURJKSA-N -1 1 491.573 3.381 50 0 JGAAMM O=C(NCc1ccccc1CN1CCOCC1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000032748176 556485091 /nfs/dbraw/zinc/48/50/91/556485091.db2.gz MCJYYYZRBWYGIU-UHFFFAOYSA-N -1 1 465.575 3.250 50 0 JGAAMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1CCN(C(=O)N2CCCC2)CC1 ZINC000032899619 556527412 /nfs/dbraw/zinc/52/74/12/556527412.db2.gz MESHZZOJSOQJBG-UHFFFAOYSA-N -1 1 476.986 3.114 50 0 JGAAMM C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N(C)c1ccccc1 ZINC000032910169 556533530 /nfs/dbraw/zinc/53/35/30/556533530.db2.gz PINMTMNTBXANQH-KRWDZBQOSA-N -1 1 496.541 3.467 50 0 JGAAMM COc1ccc(C(=O)[N-]C(=O)COC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000032933359 556549089 /nfs/dbraw/zinc/54/90/89/556549089.db2.gz IXVZXXGGTNSQRY-INIZCTEOSA-N -1 1 485.846 3.231 50 0 JGAAMM CC(C)CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O ZINC000008706608 569594460 /nfs/dbraw/zinc/59/44/60/569594460.db2.gz FXQSQXMPHQAHLA-UHFFFAOYSA-N -1 1 459.568 3.247 50 0 JGAAMM O=C(NCCc1cccc(O)c1)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1 ZINC000060330419 569608824 /nfs/dbraw/zinc/60/88/24/569608824.db2.gz YZPBEFFYAQGDQO-UHFFFAOYSA-N -1 1 468.531 3.327 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccnc(F)c3)ccc2N2CCOCC2)cc1 ZINC000062577381 569611514 /nfs/dbraw/zinc/61/15/14/569611514.db2.gz GDGDNQLLLQIWPM-UHFFFAOYSA-N -1 1 486.525 3.119 50 0 JGAAMM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(F)c(Cl)c4)cc32)no1 ZINC000064450692 569617246 /nfs/dbraw/zinc/61/72/46/569617246.db2.gz CZJJRNHHVWVXFI-UHFFFAOYSA-N -1 1 466.878 3.151 50 0 JGAAMM O=C1COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2N1Cc1noc(C2CC2)n1 ZINC000064450719 569617261 /nfs/dbraw/zinc/61/72/61/569617261.db2.gz AIYQXEHQKSNQEP-UHFFFAOYSA-N -1 1 460.899 3.327 50 0 JGAAMM Cc1cccc(-c2csc3c2[n-]c(N2CCC(C(=O)NC[C@@H]4CCCO4)CC2)nc3=O)c1 ZINC000064611831 569623072 /nfs/dbraw/zinc/62/30/72/569623072.db2.gz VXPLGIFENLIZNR-SFHVURJKSA-N -1 1 452.580 3.472 50 0 JGAAMM CCCNC(=O)[C@H]1CCCN(c2nc(=O)c3scc(-c4ccc(OC)c(OC)c4)c3[n-]2)C1 ZINC000064611730 569623174 /nfs/dbraw/zinc/62/31/74/569623174.db2.gz OIKVDHDBEBWSKG-HNNXBMFYSA-N -1 1 456.568 3.411 50 0 JGAAMM CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C(C)C)cc2)C1 ZINC000064843663 569638214 /nfs/dbraw/zinc/63/82/14/569638214.db2.gz JMVOZSHODQYBST-KRWDZBQOSA-N -1 1 475.567 3.484 50 0 JGAAMM CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)c1C ZINC000064844238 569638293 /nfs/dbraw/zinc/63/82/93/569638293.db2.gz HDWYROGLBPVCIX-UHFFFAOYSA-N -1 1 457.556 3.093 50 0 JGAAMM CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)c1C ZINC000064844241 569638342 /nfs/dbraw/zinc/63/83/42/569638342.db2.gz OAFPHIKIYKBXTR-UHFFFAOYSA-N -1 1 471.583 3.401 50 0 JGAAMM Cc1ccccc1C(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cn2)CC1 ZINC000034667785 569640600 /nfs/dbraw/zinc/64/06/00/569640600.db2.gz RKBWIPJKZKTFEP-UHFFFAOYSA-N -1 1 454.527 3.292 50 0 JGAAMM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccccc4CC)c(C)cc32)no1 ZINC000065022637 569649366 /nfs/dbraw/zinc/64/93/66/569649366.db2.gz QAISBKTYYABOEF-UHFFFAOYSA-N -1 1 456.524 3.229 50 0 JGAAMM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)c(C)n2C)sc1C(=O)N1CCOCC1 ZINC000065036074 569652955 /nfs/dbraw/zinc/65/29/55/569652955.db2.gz AQAVUCNIKRMBLF-UHFFFAOYSA-N -1 1 478.571 3.178 50 0 JGAAMM CCc1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCOCC4)s3)n(C)c2)cc1 ZINC000065137555 569668564 /nfs/dbraw/zinc/66/85/64/569668564.db2.gz DEYHAULQQNXCTA-UHFFFAOYSA-N -1 1 474.608 3.293 50 0 JGAAMM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C)cc3)cn2C)sc1C(=O)N1CCOCC1 ZINC000065137598 569668567 /nfs/dbraw/zinc/66/85/67/569668567.db2.gz QJOROKACTJHBPA-UHFFFAOYSA-N -1 1 460.581 3.039 50 0 JGAAMM COc1cc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)ccc2C)cc(OC)c1 ZINC000065318813 569673105 /nfs/dbraw/zinc/67/31/05/569673105.db2.gz RFAHWERCKOWEAH-UHFFFAOYSA-N -1 1 472.523 3.099 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCCC4)n3)ccc2C)cc1OC ZINC000065318901 569673242 /nfs/dbraw/zinc/67/32/42/569673242.db2.gz MHZKNEZQMUHRIN-UHFFFAOYSA-N -1 1 486.550 3.489 50 0 JGAAMM COc1cccc(CNC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccc(F)cc2)CC3)c1OC ZINC000067291594 569685931 /nfs/dbraw/zinc/68/59/31/569685931.db2.gz PHQYSMZNZQORAY-UHFFFAOYSA-N -1 1 498.580 3.305 50 0 JGAAMM Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCC([NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000035397536 569688093 /nfs/dbraw/zinc/68/80/93/569688093.db2.gz ALORWFZCNPMLTL-UHFFFAOYSA-N -1 1 458.584 3.344 50 0 JGAAMM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCC2)c1 ZINC000035398910 569689257 /nfs/dbraw/zinc/68/92/57/569689257.db2.gz COOYSUWXCCIIRJ-UHFFFAOYSA-N -1 1 471.579 3.178 50 0 JGAAMM COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]c1cc(-n2nnnc2C)ccc1F ZINC000068846369 569692581 /nfs/dbraw/zinc/69/25/81/569692581.db2.gz SHIDFKCYXIINKQ-UHFFFAOYSA-N -1 1 476.715 3.335 50 0 JGAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C ZINC000070036563 569695088 /nfs/dbraw/zinc/69/50/88/569695088.db2.gz GRBLBTGWDUBQQB-IBGZPJMESA-N -1 1 479.599 3.365 50 0 JGAAMM Cc1nnc(C2CCN(C(=O)c3cc(S(=O)(=O)[N-]c4ccc(F)cc4)ccc3C)CC2)[nH]1 ZINC000072232526 569700919 /nfs/dbraw/zinc/70/09/19/569700919.db2.gz TVUAERSPDXINRX-UHFFFAOYSA-N -1 1 457.531 3.381 50 0 JGAAMM COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000085652106 569714050 /nfs/dbraw/zinc/71/40/50/569714050.db2.gz CYFGSPKASHZSOZ-UHFFFAOYSA-N -1 1 470.482 3.453 50 0 JGAAMM COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[n-]c(=O)c32)c1 ZINC000085736574 569715488 /nfs/dbraw/zinc/71/54/88/569715488.db2.gz NRDVOJMORNLENV-INIZCTEOSA-N -1 1 480.546 3.452 50 0 JGAAMM COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1OCC(N)=O ZINC000096115566 569734423 /nfs/dbraw/zinc/73/44/23/569734423.db2.gz KZVJDQSDEKWRHT-MRXNPFEDSA-N -1 1 487.464 3.479 50 0 biogenic JGAAMM COc1ccc2c(c1)CCc1c(C(=O)N3CCc4c(nc5cc(-c6ccccc6)[n-]n5c4=O)C3)n[nH]c1-2 ZINC000097111857 569744299 /nfs/dbraw/zinc/74/42/99/569744299.db2.gz IWOCRPPBFUJHMY-UHFFFAOYSA-N -1 1 492.539 3.385 50 0 JGAAMM COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CC[NH+](Cc3ccccc3)CC1)cn2CCC(=O)[O-] ZINC000036352829 569771537 /nfs/dbraw/zinc/77/15/37/569771537.db2.gz FZTOMNZVHPFFPU-DEOSSOPVSA-N -1 1 451.523 3.068 50 0 JGAAMM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=S)n2CCc1ccccc1)c1ccc(F)cc1 ZINC000101328001 569793396 /nfs/dbraw/zinc/79/33/96/569793396.db2.gz GFYHFNDUTQKHRN-OAQYLSRUSA-N -1 1 492.454 3.427 50 0 JGAAMM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=S)n2Cc1ccc(F)cc1)c1ccc(F)cc1 ZINC000101332221 569793539 /nfs/dbraw/zinc/79/35/39/569793539.db2.gz CUAMPSCLSMWVER-HXUWFJFHSA-N -1 1 496.417 3.372 50 0 JGAAMM CCOc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4C)c3[O-])=NN2C(=O)CC)cc1 ZINC000101765405 569804511 /nfs/dbraw/zinc/80/45/11/569804511.db2.gz FIPOYWFYJCVUMO-HXUWFJFHSA-N -1 1 462.506 3.026 50 0 JGAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCC[C@H](C(=O)NCC4CC4)C3)cc2)cc1 ZINC000040146796 569818220 /nfs/dbraw/zinc/81/82/20/569818220.db2.gz CFZNILMIBXJYSU-FQEVSTJZSA-N -1 1 485.606 3.265 50 0 JGAAMM COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 ZINC000040155213 569820642 /nfs/dbraw/zinc/82/06/42/569820642.db2.gz IKKZCKDRIHWLGM-UHFFFAOYSA-N -1 1 474.514 3.247 50 0 JGAAMM COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[n-]c(=O)c32)cc1 ZINC000046074758 569843535 /nfs/dbraw/zinc/84/35/35/569843535.db2.gz TYTHALVUIATONL-KRWDZBQOSA-N -1 1 450.520 3.444 50 0 JGAAMM 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COc1ccc(C(=O)[N-]C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 ZINC000009253254 555028485 /nfs/dbraw/zinc/02/84/85/555028485.db2.gz YSUKFQZNCGUDBF-UHFFFAOYSA-N -1 1 489.575 3.060 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cccc(F)c3)c2)cc1 ZINC000009285218 555059326 /nfs/dbraw/zinc/05/93/26/555059326.db2.gz IXMPIJIXIFQFMQ-UHFFFAOYSA-N -1 1 458.467 3.431 50 0 JGAAMM CN1CCc2c3ccccc3[nH]c2[C@H]1c1c(=O)[nH]c(=O)n(-c2ccc(Br)cc2)c1[O-] ZINC000009331742 555101434 /nfs/dbraw/zinc/10/14/34/555101434.db2.gz WYHLFLGEKBLBRL-LJQANCHMSA-N -1 1 467.323 3.053 50 0 biogenic JGAAMM COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(C(=O)[O-])c2)c(OC)c1 ZINC000009376148 555136888 /nfs/dbraw/zinc/13/68/88/555136888.db2.gz AGYLABBHBGBSPQ-UHFFFAOYSA-N -1 1 456.476 3.455 50 0 JGAAMM CC[C@]1(CCC(C)C)C(=O)[N-]C(=O)N(C(=O)c2ccccc2I)C1=O ZINC000009427695 555193073 /nfs/dbraw/zinc/19/30/73/555193073.db2.gz RZDUNQTUVGLVHG-SFHVURJKSA-N -1 1 456.280 3.342 50 0 JGAAMM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]C(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1 ZINC000009467494 555244804 /nfs/dbraw/zinc/24/48/04/555244804.db2.gz JDIBIRXTJLQQNY-UHFFFAOYSA-N -1 1 494.598 3.325 50 0 JGAAMM COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)c2)cc1OC ZINC000009467501 555244815 /nfs/dbraw/zinc/24/48/15/555244815.db2.gz RRNTUCZFXXVTLC-UHFFFAOYSA-N -1 1 484.530 3.206 50 0 JGAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)NCc2ccccc2)c1 ZINC000009508442 555294821 /nfs/dbraw/zinc/29/48/21/555294821.db2.gz UMVNBSBYNXCZPI-FQEVSTJZSA-N -1 1 450.564 3.429 50 0 JGAAMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)c1 ZINC000009511941 555301343 /nfs/dbraw/zinc/30/13/43/555301343.db2.gz AVSSRDAGRRUVFW-UHFFFAOYSA-N -1 1 491.541 3.250 50 0 JGAAMM Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000009518030 555311735 /nfs/dbraw/zinc/31/17/35/555311735.db2.gz UVHPUHDQWDQROQ-UHFFFAOYSA-N -1 1 463.441 3.354 50 0 JGAAMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3C[C@@H](C)O[C@@H](C)C3)ccc2C)cc1 ZINC000013301466 555372841 /nfs/dbraw/zinc/37/28/41/555372841.db2.gz UBJQXPLXNBPXDM-CEXWTWQISA-N -1 1 474.579 3.285 50 0 JGAAMM COc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCC(C(=O)NCC(C)C)CC3)cc2)c1 ZINC000013352968 555381470 /nfs/dbraw/zinc/38/14/70/555381470.db2.gz ZPDVTVIZDDQGGG-UHFFFAOYSA-N -1 1 473.595 3.120 50 0 JGAAMM CCCCNC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc(OC)c3)cc2)CC1 ZINC000013353048 555381481 /nfs/dbraw/zinc/38/14/81/555381481.db2.gz YZSKVLBWTYJDCU-UHFFFAOYSA-N -1 1 473.595 3.265 50 0 JGAAMM CCCNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3C)c2)CC1 ZINC000013357357 555384303 /nfs/dbraw/zinc/38/43/03/555384303.db2.gz UZXFCHQGSPYZLV-UHFFFAOYSA-N -1 1 457.596 3.483 50 0 JGAAMM COc1ccccc1CNC(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1 ZINC000009669912 555385532 /nfs/dbraw/zinc/38/55/32/555385532.db2.gz MUDRUVAUSDJGCF-NRFANRHFSA-N -1 1 480.590 3.438 50 0 JGAAMM O=C(CNC(=O)c1ccc(F)cc1)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009595783 555412185 /nfs/dbraw/zinc/41/21/85/555412185.db2.gz VNLBMDLGUREJRF-UHFFFAOYSA-N -1 1 499.520 3.156 50 0 JGAAMM CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000009715778 555448329 /nfs/dbraw/zinc/44/83/29/555448329.db2.gz DDLPYQNAHHLCSP-UHFFFAOYSA-N -1 1 485.493 3.066 50 0 JGAAMM COc1ccc(CCNC(=O)C(=C([O-])c2ccc(F)cc2)n2cc(Cl)ccc2=O)cc1OC ZINC000009763305 555488620 /nfs/dbraw/zinc/48/86/20/555488620.db2.gz XWGWRZVWNVRXDS-QFIPXVFZSA-N -1 1 472.900 3.441 50 0 JGAAMM O=C(COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)N1CCN(CCc2ccccn2)CC1 ZINC000013693758 555588574 /nfs/dbraw/zinc/58/85/74/555588574.db2.gz RFRDFASXPOBDIO-UHFFFAOYSA-N -1 1 485.540 3.326 50 0 biogenic JGAAMM O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)Nc1ccccc1F ZINC000010272541 555666852 /nfs/dbraw/zinc/66/68/52/555666852.db2.gz FDYNSOFNPUIKKU-UHFFFAOYSA-N -1 1 498.355 3.235 50 0 JGAAMM CCNc1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1cc(Br)ccc1C ZINC000010512675 555722243 /nfs/dbraw/zinc/72/22/43/555722243.db2.gz ZZJFMMXWJWXRPS-UHFFFAOYSA-N -1 1 476.418 3.240 50 0 JGAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)NCc3nnc4n3CCCCC4)cc2)c1 ZINC000010657502 555731109 /nfs/dbraw/zinc/73/11/09/555731109.db2.gz VWGYIRYNYNKFEB-UHFFFAOYSA-N -1 1 453.568 3.352 50 0 JGAAMM Nc1c(Cl)cc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1Cl ZINC000014239119 555740444 /nfs/dbraw/zinc/74/04/44/555740444.db2.gz PFJHKTIXJSLGKQ-UHFFFAOYSA-N -1 1 450.369 3.161 50 0 JGAAMM CC[C@@H](C)[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)cc1F)C2 ZINC000012041728 555894390 /nfs/dbraw/zinc/89/43/90/555894390.db2.gz ZAKZAXSRAAOQKW-LLVKDONJSA-N -1 1 472.535 3.088 50 0 JGAAMM COC(=O)c1cc(CNC(=O)C2CC2)cc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000012099721 555907114 /nfs/dbraw/zinc/90/71/14/555907114.db2.gz XLPOMTFDLLXZDT-UHFFFAOYSA-N -1 1 456.442 3.319 50 0 JGAAMM CC[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2 ZINC000012134867 555913178 /nfs/dbraw/zinc/91/31/78/555913178.db2.gz FFUQPIATEHXFMK-UHFFFAOYSA-N -1 1 476.498 3.050 50 0 JGAAMM O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000012389777 555973099 /nfs/dbraw/zinc/97/30/99/555973099.db2.gz HDQYPHXZNFHSDI-QGZVFWFLSA-N -1 1 499.449 3.296 50 0 JGAAMM CCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)CO2 ZINC000022990147 555995775 /nfs/dbraw/zinc/99/57/75/555995775.db2.gz OOIDWYWGYYMHQT-UHFFFAOYSA-N -1 1 488.440 3.105 50 0 JGAAMM CN(CCCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)c1ccccc1 ZINC000012544930 556021145 /nfs/dbraw/zinc/02/11/45/556021145.db2.gz REKZDMWJWNHXDB-UHFFFAOYSA-N -1 1 467.547 3.472 50 0 JGAAMM O=C(N[C@H](CN1CCOCC1)c1ccccc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000012552045 556034195 /nfs/dbraw/zinc/03/41/95/556034195.db2.gz RAJSJUUXVZTKJI-XMMPIXPASA-N -1 1 465.575 3.291 50 0 JGAAMM COc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)c2)cc1OC ZINC000012552101 556034668 /nfs/dbraw/zinc/03/46/68/556034668.db2.gz RKPJGQRBMUEXOO-UHFFFAOYSA-N -1 1 456.476 3.486 50 0 JGAAMM O=C(CCN1CCSC1=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000012561039 556053691 /nfs/dbraw/zinc/05/36/91/556053691.db2.gz FYZIJVUAKZUCIB-UHFFFAOYSA-N -1 1 477.564 3.146 50 0 JGAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)c2)cc1 ZINC000015882445 556056571 /nfs/dbraw/zinc/05/65/71/556056571.db2.gz WVAVKDIBBTUWIE-UHFFFAOYSA-N -1 1 471.560 3.397 50 0 JGAAMM O=C(N[C@@H](CN1CCOCC1)c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000023936825 556103266 /nfs/dbraw/zinc/10/32/66/556103266.db2.gz BBRCKMFDAMJPJZ-DEOSSOPVSA-N -1 1 465.575 3.291 50 0 JGAAMM O=C(Nc1ccc(-n2ccnc2)cc1)c1cc(S(=O)(=O)[N-]c2ccc(-n3ccnc3)cc2)c[nH]1 ZINC000024750054 556149098 /nfs/dbraw/zinc/14/90/98/556149098.db2.gz YPRDCZPPDKDBJB-UHFFFAOYSA-N -1 1 473.518 3.439 50 0 JGAAMM CC(C)[C@@H](C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)N1CCOCC1 ZINC000024774559 556154620 /nfs/dbraw/zinc/15/46/20/556154620.db2.gz QWXCULLVHCGVMT-CQSZACIVSA-N -1 1 460.221 3.391 50 0 JGAAMM CC1(C)[C@H](N([O-])C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CCN1CCOCC1 ZINC000024979947 556168045 /nfs/dbraw/zinc/16/80/45/556168045.db2.gz IRZBCIOKWMCQRV-NRFANRHFSA-N -1 1 453.543 3.289 50 0 JGAAMM O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012983503 556176666 /nfs/dbraw/zinc/17/66/66/556176666.db2.gz QJTJPUIVVCOOMD-UHFFFAOYSA-N -1 1 476.942 3.040 50 0 JGAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)cc3)[n-]c2=O)cc1OC ZINC000017042097 556208698 /nfs/dbraw/zinc/20/86/98/556208698.db2.gz TWYVYSQHPWUSFN-UHFFFAOYSA-N -1 1 475.548 3.071 50 0 JGAAMM COc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[n-]2)c1 ZINC000017043395 556210199 /nfs/dbraw/zinc/21/01/99/556210199.db2.gz QOAOBQDBKOJTAD-UHFFFAOYSA-N -1 1 465.940 3.408 50 0 JGAAMM CCN1c2nc3ccccn3c(=O)c2C[C@@]2(C(=O)[N-]C(=O)N(Cc3ccccc3Cl)C2=O)[C@H]1C ZINC000017058713 556214778 /nfs/dbraw/zinc/21/47/78/556214778.db2.gz JPBXXTVOAJVXEF-SHACYNPGSA-N -1 1 479.924 3.224 50 0 JGAAMM O=C(CNC(=O)Nc1ccccc1)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000025958847 556239558 /nfs/dbraw/zinc/23/95/58/556239558.db2.gz PSUQSIMTQMKEKU-UHFFFAOYSA-N -1 1 496.545 3.409 50 0 JGAAMM CN(CCOc1ccccc1)C(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000018073175 556283588 /nfs/dbraw/zinc/28/35/88/556283588.db2.gz HZKYWJMKTQFRJG-UHFFFAOYSA-N -1 1 468.531 3.410 50 0 JGAAMM Cc1ccnc(NC(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)c1 ZINC000027648407 556301643 /nfs/dbraw/zinc/30/16/43/556301643.db2.gz YDOINXWTHYRPBJ-SFHVURJKSA-N -1 1 451.552 3.455 50 0 JGAAMM COc1cccc(CNC(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)c1 ZINC000013112182 556312392 /nfs/dbraw/zinc/31/23/92/556312392.db2.gz FVEBXTMJZDPAJA-NRFANRHFSA-N -1 1 480.590 3.438 50 0 JGAAMM 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JGAAMM C[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)cc2)C1 ZINC000012508421 524244864 /nfs/dbraw/zinc/24/48/64/524244864.db2.gz ZPPBRJGZCRFHEJ-CYBMUJFWSA-N -1 1 472.972 3.260 50 0 JGAAMM COc1ccccc1NC(=O)CSc1nc2c(c(=O)[n-]1)CN(Cc1ccc3c(c1)OCO3)CC2 ZINC000021810245 524596697 /nfs/dbraw/zinc/59/66/97/524596697.db2.gz UAIHXPUVXWOGRB-UHFFFAOYSA-N -1 1 480.546 3.209 50 0 JGAAMM COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)cc1OC ZINC000008594280 525080635 /nfs/dbraw/zinc/08/06/35/525080635.db2.gz RCFMAKGAVNOGPN-UHFFFAOYSA-N -1 1 482.562 3.307 50 0 JGAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(SC)c3)[n-]c2=O)cc1 ZINC000016840682 525095232 /nfs/dbraw/zinc/09/52/32/525095232.db2.gz FMQMHVUTZNMYRA-UHFFFAOYSA-N -1 1 477.589 3.476 50 0 JGAAMM Cc1ccccc1S(=O)(=O)[N-]c1cccc(C(=O)N2CCC[C@@H]2C(=O)NCc2ccco2)c1 ZINC000021662474 525334383 /nfs/dbraw/zinc/33/43/83/525334383.db2.gz UERZJVLSAOPTOT-OAQYLSRUSA-N -1 1 467.547 3.310 50 0 JGAAMM 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COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1OC ZINC000000913058 553841935 /nfs/dbraw/zinc/84/19/35/553841935.db2.gz NEZAIKZIIBUTTL-BXWFABGCSA-N -1 1 458.820 3.461 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2ccc3oc(SCC(=O)NC(=O)NCC(C)C)nc3c2)cc1 ZINC000002652335 554268270 /nfs/dbraw/zinc/26/82/70/554268270.db2.gz ABVJHSCHTKGCOO-UHFFFAOYSA-N -1 1 492.579 3.211 50 0 JGAAMM COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cc(C)ccc3C)c(=O)[n-]2)cc1 ZINC000002693288 554290234 /nfs/dbraw/zinc/29/02/34/554290234.db2.gz KYKQMZKOEDZRRO-UHFFFAOYSA-N -1 1 459.549 3.371 50 0 JGAAMM Cc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000002879884 554401449 /nfs/dbraw/zinc/40/14/49/554401449.db2.gz BFORCNXRHJXYOJ-UHFFFAOYSA-N -1 1 473.576 3.444 50 0 JGAAMM CN(C(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccccc1 ZINC000003228183 554434026 /nfs/dbraw/zinc/43/40/26/554434026.db2.gz DOXZGLNUAULJMT-UHFFFAOYSA-N -1 1 482.514 3.078 50 0 JGAAMM 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CCc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(OC)c(OC)c3)c(=O)[n-]2)cc1 ZINC000064592023 569622347 /nfs/dbraw/zinc/62/23/47/569622347.db2.gz CMPRUOUGTVAJOZ-UHFFFAOYSA-N -1 1 489.575 3.325 50 0 JGAAMM CCn1nc(C)c(CCN(C)c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)c(F)c2)c1C ZINC000064844253 569638266 /nfs/dbraw/zinc/63/82/66/569638266.db2.gz DRJKUCFZOXIXST-UHFFFAOYSA-N -1 1 493.536 3.371 50 0 JGAAMM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc(F)cc4C)c(C)cc32)no1 ZINC000065022723 569649375 /nfs/dbraw/zinc/64/93/75/569649375.db2.gz YHHRVUBPSBOUPF-UHFFFAOYSA-N -1 1 460.487 3.114 50 0 JGAAMM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4cccc(C)c4C)c(C)cc32)no1 ZINC000065022634 569649395 /nfs/dbraw/zinc/64/93/95/569649395.db2.gz DFLRLNAWTNLBET-UHFFFAOYSA-N -1 1 456.524 3.284 50 0 JGAAMM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccccc3C)c(C)n2C)sc1C(=O)N1CCOCC1 ZINC000065036085 569652978 /nfs/dbraw/zinc/65/29/78/569652978.db2.gz TYPAURCZWIZDTB-UHFFFAOYSA-N -1 1 474.608 3.347 50 0 JGAAMM Cc1ccc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1ccc(F)c(Cl)c1 ZINC000065319041 569673522 /nfs/dbraw/zinc/67/35/22/569673522.db2.gz JDMKMWXAYNTOLT-UHFFFAOYSA-N -1 1 480.905 3.111 50 0 JGAAMM COc1cccc(CNC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccccc2OC)CC3)c1 ZINC000067291378 569685649 /nfs/dbraw/zinc/68/56/49/569685649.db2.gz OPWXPQQATJHPMW-UHFFFAOYSA-N -1 1 480.590 3.166 50 0 JGAAMM CC(=O)c1ccc(S(=O)(=O)[N-]c2cnc(N3CCC([NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000035397566 569688202 /nfs/dbraw/zinc/68/82/02/569688202.db2.gz ZSYITBOQDMLJDJ-UHFFFAOYSA-N -1 1 486.594 3.238 50 0 JGAAMM O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)[n-]1)NC1CCCC1 ZINC000071765042 569697321 /nfs/dbraw/zinc/69/73/21/569697321.db2.gz MJLOLIHXBVKLHX-UHFFFAOYSA-N -1 1 462.380 3.473 50 0 JGAAMM CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCC(c4nnc(C)[nH]4)CC3)c2)cc1 ZINC000072232571 569700942 /nfs/dbraw/zinc/70/09/42/569700942.db2.gz ZHRBITLIRRFORX-UHFFFAOYSA-N -1 1 469.567 3.332 50 0 JGAAMM 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Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1 ZINC000095841915 569729023 /nfs/dbraw/zinc/72/90/23/569729023.db2.gz LMBDDVXOLFNATD-UHFFFAOYSA-N -1 1 496.010 3.075 50 0 JGAAMM COc1ccc([C@H]2SC(C)=Nc3c2c(=O)[n-]n3[C@@H]2CCOC(C)(C)C2)cc1OCC(N)=O ZINC000096116675 569735433 /nfs/dbraw/zinc/73/54/33/569735433.db2.gz DIAATIICOIQSCC-AUUYWEPGSA-N -1 1 460.556 3.065 50 0 JGAAMM O=C([O-])Cn1cc([C@H](C(=O)[O-])[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc21 ZINC000036366421 569773033 /nfs/dbraw/zinc/77/30/33/569773033.db2.gz UWPZMKLTDJYSKZ-OAQYLSRUSA-N -1 1 476.455 3.478 50 0 JGAAMM COc1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1OC ZINC000101494960 569800153 /nfs/dbraw/zinc/80/01/53/569800153.db2.gz AQTDLOJLKOSVLD-SFHVURJKSA-N -1 1 469.519 3.163 50 0 JGAAMM CCOC(=O)C1=C(NC(=O)CCCN2C(=O)c3ccccc3C2=O)[N-]c2ccccc2N=C1C ZINC000101619216 569801812 /nfs/dbraw/zinc/80/18/12/569801812.db2.gz GRLAEESXWWNXEM-UHFFFAOYSA-N -1 1 460.490 3.172 50 0 JGAAMM CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])=NN1C(=O)CC ZINC000101765499 569804557 /nfs/dbraw/zinc/80/45/57/569804557.db2.gz RNLAUAVZHNHSQQ-FQEVSTJZSA-N -1 1 476.533 3.335 50 0 JGAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2[O-])C[C@@H]1c1c[nH]c2ccccc21 ZINC000101765650 569804687 /nfs/dbraw/zinc/80/46/87/569804687.db2.gz QWRAXUHIJWAZSJ-LJQANCHMSA-N -1 1 477.908 3.454 50 0 JGAAMM Cc1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000102992506 569830744 /nfs/dbraw/zinc/83/07/44/569830744.db2.gz BUWMZISNMRYLEK-WOJBJXKFSA-N -1 1 485.537 3.215 50 0 JGAAMM COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCCc4ccccc4)[n-]c(=O)c32)cc1 ZINC000046074390 569843391 /nfs/dbraw/zinc/84/33/91/569843391.db2.gz QQVXQMUCFCIGHY-KRWDZBQOSA-N -1 1 450.520 3.178 50 0 JGAAMM COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(SCc4ccc(C)cc4)[n-]c(=O)c32)c1 ZINC000046074989 569843625 /nfs/dbraw/zinc/84/36/25/569843625.db2.gz IEHZSXVFPUDNDI-QGZVFWFLSA-N -1 1 450.520 3.444 50 0 JGAAMM O=C(Nc1cc(F)cc(F)c1)[C@H]1CC(=O)Nc2nc(SCCc3ccccc3)[n-]c(=O)c21 ZINC000046075676 569844555 /nfs/dbraw/zinc/84/45/55/569844555.db2.gz IPQOXZPNZJSQHU-INIZCTEOSA-N -1 1 456.474 3.447 50 0 JGAAMM O=C1[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1CCc1ccccc1 ZINC000230001644 570043346 /nfs/dbraw/zinc/04/33/46/570043346.db2.gz XFTBJBQROXESQF-SVEHJYQDSA-N -1 1 480.568 3.450 50 0 JGAAMM CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000252676870 570093873 /nfs/dbraw/zinc/09/38/73/570093873.db2.gz XSTGSPZBEAGHFC-FQEVSTJZSA-N -1 1 499.386 3.266 50 0 JGAAMM CCOC(=O)Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1ccccc1OCc1ccccc1Cl ZINC000253470806 570099156 /nfs/dbraw/zinc/09/91/56/570099156.db2.gz FOIBXCSLVYRTQW-INIZCTEOSA-N -1 1 457.914 3.048 50 0 JGAAMM CCOC(=O)Cc1[n-][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc(OCc2ccccc2Cl)cc1 ZINC000253471724 570099524 /nfs/dbraw/zinc/09/95/24/570099524.db2.gz XZMVZFLCYQPPRR-KRWDZBQOSA-N -1 1 457.914 3.048 50 0 JGAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCc2ccccc2C1 ZINC000003477206 194331755 /nfs/dbraw/zinc/33/17/55/194331755.db2.gz VGFXMSHAWDZVRR-UHFFFAOYSA-N -1 1 450.516 3.457 50 0 JGAAMM COC(=O)c1ccc(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)s1 ZINC000012605408 195050803 /nfs/dbraw/zinc/05/08/03/195050803.db2.gz MQUKAKUSHLTQLV-UHFFFAOYSA-N -1 1 474.516 3.359 50 0 JGAAMM O=S(=O)([N-]c1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(OC(F)(F)F)cc1 ZINC000012605571 195051053 /nfs/dbraw/zinc/05/10/53/195051053.db2.gz KCMZMTIAILGPGS-UHFFFAOYSA-N -1 1 476.454 3.458 50 0 JGAAMM CCOC(=O)N1CCC(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)CC1 ZINC000012791558 195132457 /nfs/dbraw/zinc/13/24/57/195132457.db2.gz ZIKUNOQUNCMRJZ-UHFFFAOYSA-N -1 1 465.959 3.492 50 0 JGAAMM Cc1nc(CN2CCN(C(=O)c3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)CC2)cs1 ZINC000012871440 195163564 /nfs/dbraw/zinc/16/35/64/195163564.db2.gz AHIMALYESBKKBY-UHFFFAOYSA-N -1 1 474.583 3.349 50 0 JGAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3F)[n-]c2=O)cc1Cl ZINC000020860978 195233206 /nfs/dbraw/zinc/23/32/06/195233206.db2.gz AYPMXYKJNNACAS-UHFFFAOYSA-N -1 1 483.930 3.135 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1Cl ZINC000020933285 195252278 /nfs/dbraw/zinc/25/22/78/195252278.db2.gz DWHDDKORDDGHPL-UHFFFAOYSA-N -1 1 457.895 3.341 50 0 JGAAMM COC(=O)CN1c2ccc(S(=O)(=O)[N-]c3cccc(Br)c3)cc2C(C)(C)C1=O ZINC000021112908 195277700 /nfs/dbraw/zinc/27/77/00/195277700.db2.gz RNQCBBNKBKLSKX-UHFFFAOYSA-N -1 1 467.341 3.047 50 0 JGAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)NCC(C)(C)N3C[C@H](C)O[C@@H](C)C3)c2)c1 ZINC000021526540 195305229 /nfs/dbraw/zinc/30/52/29/195305229.db2.gz ZPDFXEYYNAMNQC-OALUTQOASA-N -1 1 459.612 3.413 50 0 JGAAMM CCOc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 ZINC000021911198 195329585 /nfs/dbraw/zinc/32/95/85/195329585.db2.gz WQLGPEPYWPYKPH-UHFFFAOYSA-N -1 1 451.508 3.223 50 0 JGAAMM CCCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000021713239 195320294 /nfs/dbraw/zinc/32/02/94/195320294.db2.gz DBLGMUFCDIIVJG-HXUWFJFHSA-N -1 1 489.594 3.026 50 0 JGAAMM CC(C)(CNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)N1CCOCC1 ZINC000012525967 519263712 /nfs/dbraw/zinc/26/37/12/519263712.db2.gz PINVVSNJLFKQAL-UHFFFAOYSA-N -1 1 496.427 3.091 50 0 JGAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)cc1 ZINC000016050235 519731810 /nfs/dbraw/zinc/73/18/10/519731810.db2.gz ULKKTYKLSWCMJJ-IYBDPMFKSA-N -1 1 465.597 3.112 50 0 JGAAMM CC(C)CNC(=O)[C@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)C1 ZINC000021710695 519740969 /nfs/dbraw/zinc/74/09/69/519740969.db2.gz IXYANCGUKCROTN-SFHVURJKSA-N -1 1 461.559 3.251 50 0 JGAAMM CCCNC(=O)[C@@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3C)c2)C1 ZINC000021710950 519890161 /nfs/dbraw/zinc/89/01/61/519890161.db2.gz OWXFDOJVPKMWST-HXUWFJFHSA-N -1 1 457.596 3.483 50 0 JGAAMM CCCNC(=O)[C@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)c2)C1 ZINC000021710960 519895800 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FALGXWUSODLULC-UHFFFAOYSA-N -1 1 492.557 3.077 50 0 JGAAMM CCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3cc(=O)[n-]n32)cc1 ZINC000021537450 521068274 /nfs/dbraw/zinc/06/82/74/521068274.db2.gz ZLIXWXQLYHMFED-UHFFFAOYSA-N -1 1 451.508 3.223 50 0 JGAAMM CNC(=O)c1ccc(-c2nc3cc([N-]S(=O)(=O)c4ccc5c(c4)OCCO5)ccc3n2C)cc1 ZINC000033276978 521796227 /nfs/dbraw/zinc/79/62/27/521796227.db2.gz VSKAVBYSXOAFBO-UHFFFAOYSA-N -1 1 478.530 3.172 50 0 JGAAMM COC(=O)c1cc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000014981960 521850784 /nfs/dbraw/zinc/85/07/84/521850784.db2.gz DDMVSUZRLVKECF-IVZHQMGZSA-N -1 1 458.511 3.242 50 0 JGAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2C)cc1 ZINC000046027491 522132519 /nfs/dbraw/zinc/13/25/19/522132519.db2.gz MHNARRHUWSNKAC-UHFFFAOYSA-N -1 1 467.547 3.222 50 0 JGAAMM COc1ccc(C(=O)[N-]C(=O)COC(=O)[C@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000032933360 523679561 /nfs/dbraw/zinc/67/95/61/523679561.db2.gz IXVZXXGGTNSQRY-MRXNPFEDSA-N -1 1 485.846 3.231 50 0 JGAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@@H]3C(=O)NCC(C)C)c2)c1 ZINC000021662610 524196125 /nfs/dbraw/zinc/19/61/25/524196125.db2.gz ZZJCDEUKGXWCQH-OAQYLSRUSA-N -1 1 457.596 3.481 50 0 JGAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3cnn(C)c3)c2)cc1Br ZINC000025305223 524698578 /nfs/dbraw/zinc/69/85/78/524698578.db2.gz CFIILAXFXCWGGA-UHFFFAOYSA-N -1 1 465.329 3.244 50 0 JGAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCC[C@@H]3C(=O)NCCC(C)C)cc2)cc1 ZINC000021712641 525081102 /nfs/dbraw/zinc/08/11/02/525081102.db2.gz XJKSSUZTOQLUKA-JOCHJYFZSA-N -1 1 473.595 3.263 50 0 JGAAMM COc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)cc1Cl ZINC000033256369 525086256 /nfs/dbraw/zinc/08/62/56/525086256.db2.gz FBMUBXOBZJYGSY-UHFFFAOYSA-N -1 1 490.969 3.148 50 0 JGAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000012508011 525299710 /nfs/dbraw/zinc/29/97/10/525299710.db2.gz FUJLAMSYUAJXOE-UHFFFAOYSA-N -1 1 452.598 3.114 50 0 JGAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@@H](CC(C)C)N3CCOCC3)c2)cc1 ZINC000022611805 525305080 /nfs/dbraw/zinc/30/50/80/525305080.db2.gz OYJYAMQZECIUCV-JOCHJYFZSA-N -1 1 459.612 3.273 50 0 JGAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)cc2)cc1 ZINC000021702555 525596975 /nfs/dbraw/zinc/59/69/75/525596975.db2.gz GPVLOGQMRZUSGU-UHFFFAOYSA-N -1 1 484.559 3.324 50 0 JGAAMM Cc1c(NC(=O)CSc2nc(-c3cccs3)cc(=O)[n-]2)c(=O)n(-c2ccccc2)n1C ZINC000014944638 525835784 /nfs/dbraw/zinc/83/57/84/525835784.db2.gz NNYSCEUSMKONEM-UHFFFAOYSA-N -1 1 453.549 3.439 50 0 JGAAMM O=C(NCCCn1ccnc1)c1cc(NC2CCC2)cc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000014746432 526290780 /nfs/dbraw/zinc/29/07/80/526290780.db2.gz MTIFIVAPVFAZEK-UHFFFAOYSA-N -1 1 453.568 3.468 50 0 JGAAMM Cn1c(CNC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)c2)nc2ccccc21 ZINC000009338276 527060491 /nfs/dbraw/zinc/06/04/91/527060491.db2.gz IDEAEFDHMDZPGE-UHFFFAOYSA-N -1 1 492.557 3.465 50 0 JGAAMM 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JGAAMM CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3cc(=O)[n-]n32)cc1 ZINC000009641665 555352441 /nfs/dbraw/zinc/35/24/41/555352441.db2.gz OCXFIOSMNZNDKX-UHFFFAOYSA-N -1 1 479.518 3.001 50 0 JGAAMM Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)c2)cc1 ZINC000009644245 555357185 /nfs/dbraw/zinc/35/71/85/555357185.db2.gz HQXFORPZLAUNOE-UHFFFAOYSA-N -1 1 481.530 3.235 50 0 JGAAMM Cc1ccccc1S(=O)(=O)[N-]c1cccc(C(=O)N2CCC(C(=O)NCC(C)C)CC2)c1 ZINC000013357259 555383930 /nfs/dbraw/zinc/38/39/30/555383930.db2.gz HXRPLHZRFUAGSJ-UHFFFAOYSA-N -1 1 457.596 3.420 50 0 JGAAMM COc1ccc(OC)c(NC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)c1 ZINC000009692484 555419982 /nfs/dbraw/zinc/41/99/82/555419982.db2.gz JLARRBZXUPQJLC-HXUWFJFHSA-N -1 1 484.559 3.367 50 0 JGAAMM COc1ccc(N(C)C(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)cc1 ZINC000009692630 555420765 /nfs/dbraw/zinc/42/07/65/555420765.db2.gz AUHFRLAOAYFWNQ-HXUWFJFHSA-N -1 1 468.560 3.383 50 0 JGAAMM C[C@@H](NC(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1)c1ccncc1 ZINC000009713150 555438308 /nfs/dbraw/zinc/43/83/08/555438308.db2.gz KZUASAPVSQCZDM-OXQOHEQNSA-N -1 1 465.579 3.385 50 0 JGAAMM CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000009715772 555448286 /nfs/dbraw/zinc/44/82/86/555448286.db2.gz NGFAYZZRMRGMIA-UHFFFAOYSA-N -1 1 485.493 3.066 50 0 JGAAMM NC(=O)C1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3-c3ccccc3)c2)CC1 ZINC000009748559 555480343 /nfs/dbraw/zinc/48/03/43/555480343.db2.gz WMFGBYQUOAEEMB-UHFFFAOYSA-N -1 1 463.559 3.492 50 0 JGAAMM COc1cccc(CNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c1 ZINC000009779605 555498706 /nfs/dbraw/zinc/49/87/06/555498706.db2.gz YMSSZWXODZBWFH-FQEVSTJZSA-N -1 1 466.563 3.048 50 0 JGAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1 ZINC000009779594 555498728 /nfs/dbraw/zinc/49/87/28/555498728.db2.gz NSUHXGSCQIIHSD-IBGZPJMESA-N -1 1 454.527 3.178 50 0 JGAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)NCCc2ccco2)c1 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O=C(Nc1cc(F)cc(F)c1)[C@@H]1CC(=O)Nc2nc(SCCc3ccccc3)[n-]c(=O)c21 ZINC000046075679 569844528 /nfs/dbraw/zinc/84/45/28/569844528.db2.gz IPQOXZPNZJSQHU-MRXNPFEDSA-N -1 1 456.474 3.447 50 0 JGAAMM COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1OC ZINC000239358406 570051206 /nfs/dbraw/zinc/05/12/06/570051206.db2.gz NEZAIKZIIBUTTL-JTDSTZFVSA-N -1 1 458.820 3.461 50 0 JGAAMM COc1ccc2cc([C@H](CC(=O)[O-])c3c(O)c(C(C)=O)c(O)c4c(C)cc(=O)oc43)c(=O)n(C)c2c1 ZINC000253405554 570097137 /nfs/dbraw/zinc/09/71/37/570097137.db2.gz IIWWKUHPMDBEHB-HNNXBMFYSA-N -1 1 493.468 3.182 50 0 JGAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]CC1CCCCC1)CN(C(=O)C1CCC1)CC2 ZINC000299767178 570175318 /nfs/dbraw/zinc/17/53/18/570175318.db2.gz GZCXCTCVSWNWNH-UHFFFAOYSA-N -1 1 454.614 3.078 50 0 JGAAMM