smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@@H]2COc3cc4c5c(c3[C@H]2O)CCc2c(OC)cc(O)c(c2-5)CN4)cc(OC)c1O ZINC000085567608 291525307 /nfs/dbraw/zinc/52/53/07/291525307.db2.gz MMZMXICRPAVWRL-QMTYFTJSSA-N 0 0 477.513 4.024 1 10 biogenic,in-vitro JICFRN COC(=O)c1c2c(ccc1O)n(CCc1ccc(OC)c(OC)c1)c1c2C(=O)c2ccccc2C1=O ZINC000001663326 562923156 /nfs/dbraw/zinc/92/31/56/562923156.db2.gz YNXPMAAZIUXWQM-UHFFFAOYSA-N 0 0 485.492 4.169 1 10 JICFRN COc1ccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1 ZINC000013529330 562972094 /nfs/dbraw/zinc/97/20/94/562972094.db2.gz DKKOAQAPFLBSMV-RUZDIDTESA-N 0 0 474.601 4.073 1 10 JICFRN CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)[C@H]2N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O2)cc1 ZINC000031898629 563108920 /nfs/dbraw/zinc/10/89/20/563108920.db2.gz IFOLTTSPRPHBHQ-FLQIUFOISA-N 0 0 480.568 4.089 1 10 JICFRN COc1ccc(O)c(O)c1-c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1N ZINC000040917859 563156044 /nfs/dbraw/zinc/15/60/44/563156044.db2.gz ABNAHXPUAVGYGT-UHFFFAOYSA-N 0 0 455.319 4.463 1 10 JICFRN COc1ccccc1N1CCN(C[C@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)CC1 ZINC000040937509 563158341 /nfs/dbraw/zinc/15/83/41/563158341.db2.gz IGYMVHWPMKKMNE-SANMLTNESA-N 0 0 487.644 4.210 1 10 JICFRN COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCCc3ccccc3)c2)ccc1O ZINC000085625588 291524889 /nfs/dbraw/zinc/52/48/89/291524889.db2.gz OVOSEGXWEUXVNG-HSZRJFAPSA-N 0 0 480.557 4.319 1 10 biogenic,in-vitro JICFRN O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc2c1cccc2S(=O)(=O)NCc1ccccc1 ZINC000003649296 562927662 /nfs/dbraw/zinc/92/76/62/562927662.db2.gz NYAPVDZTQAHCSG-FYWRMAATSA-N 0 0 474.538 4.381 1 10 JICFRN O=C1c2ccccc2C(=O)c2c(NCCN3CCCCC3)ccc(NCCN3CCCCC3)c21 ZINC000005385119 562933935 /nfs/dbraw/zinc/93/39/35/562933935.db2.gz ZZAQXEOJBZCBDH-UHFFFAOYSA-N 0 0 460.622 4.258 1 10 JICFRN COC(=O)c1cccc(COc2ccc3[nH]c(SCC(=O)c4ccc(O)c(O)c4)nc3c2)c1 ZINC000013782384 562992497 /nfs/dbraw/zinc/99/24/97/562992497.db2.gz ORDFMOABCOOVLS-UHFFFAOYSA-N 0 0 464.499 4.315 1 10 JICFRN O=C(Nc1ccccc1-c1ccnc2c1C(=O)c1c(Br)ccnc1C2=O)C(F)(F)F ZINC000026979693 563038568 /nfs/dbraw/zinc/03/85/68/563038568.db2.gz BTAPIPXPHYPXFF-UHFFFAOYSA-N 0 0 476.208 4.182 1 10 JICFRN O=C1c2ccccc2C(=O)C12N[C@@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 ZINC000028764178 563078522 /nfs/dbraw/zinc/07/85/22/563078522.db2.gz UXPTXBKAXWFVIX-ACRUOGEOSA-N 0 0 491.330 4.262 1 10 JICFRN COc1ccc([C@@H]2[C@@H](C(=O)N3CCc4ccccc4C3)OC(=O)N2c2cccc(F)c2)c(O)c1 ZINC000029130072 563096913 /nfs/dbraw/zinc/09/69/13/563096913.db2.gz NUUVMCGBRLJKAS-RPWUZVMVSA-N 0 0 462.477 4.191 1 10 JICFRN O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc(F)c(F)c(F)c2)cc1)c1cc(F)c(F)c(F)c1 ZINC000040943280 563159066 /nfs/dbraw/zinc/15/90/66/563159066.db2.gz FBNBEJUXEOZPHF-UHFFFAOYSA-N 0 0 496.410 4.123 1 10 JICFRN Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5[nH+]c34)cc2)n1 ZINC000005729288 562934629 /nfs/dbraw/zinc/93/46/29/562934629.db2.gz DJISHDONRUFUKX-UHFFFAOYSA-N 0 0 498.568 4.430 1 10 JICFRN Cc1cc(Cn2cnc3c2C[C@@H](CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C ZINC000013446955 562964297 /nfs/dbraw/zinc/96/42/97/562964297.db2.gz AJUUWBNHVVOTNY-SANMLTNESA-N 0 0 494.639 4.384 1 10 JICFRN O=C1N(Cc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)C12CCCC2 ZINC000013809145 562995539 /nfs/dbraw/zinc/99/55/39/562995539.db2.gz QUVQSPGHQFSCMO-UHFFFAOYSA-N 0 0 478.556 4.380 1 10 JICFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc21 ZINC000026852236 563037366 /nfs/dbraw/zinc/03/73/66/563037366.db2.gz WQZIQJRBPMUVEW-UHFFFAOYSA-N 0 0 483.462 4.328 1 10 JICFRN CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)[C@@H]2N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O2)cc1 ZINC000031898619 563108915 /nfs/dbraw/zinc/10/89/15/563108915.db2.gz IFOLTTSPRPHBHQ-JVTKNFAWSA-N 0 0 480.568 4.089 1 10 JICFRN COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3O)C[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000040914054 563155136 /nfs/dbraw/zinc/15/51/36/563155136.db2.gz XUUKOWGPQSYKBO-HXUWFJFHSA-N 0 0 465.531 4.369 1 10 JICFRN CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5ccccc5)CC4)c3[nH]2)cc1 ZINC000049109461 563202111 /nfs/dbraw/zinc/20/21/11/563202111.db2.gz ATFCZBWLRVVWDU-UHFFFAOYSA-N 0 0 490.011 4.105 1 10 JICFRN COc1cccc(N2CCN(CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@H]3c3ccccc3)CC2)c1 ZINC000026168556 563023181 /nfs/dbraw/zinc/02/31/81/563023181.db2.gz BKIQUFALMKIATI-LITSAYRRSA-N 0 0 485.628 4.337 1 10 JICFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@H+](C)[C@@H](C)C(=O)[O-])(c1ccccc1)C2=O ZINC000028571084 563071024 /nfs/dbraw/zinc/07/10/24/563071024.db2.gz LVLIPXUTHJTYCL-AMXDTQDGSA-N 0 0 450.318 4.114 1 10 JICFRN COCc1cccc(-c2ccc(S(=O)(=O)[N-]c3cc(N4C[C@@H](C)[NH2+][C@@H](C)C4)ccc3OC)cc2)c1 ZINC000035821769 563120567 /nfs/dbraw/zinc/12/05/67/563120567.db2.gz RYMDZAPOCRNHCP-BGYRXZFFSA-N 0 0 495.645 4.496 1 10 JICFRN Cc1c(S(=O)(=O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000003814547 562928795 /nfs/dbraw/zinc/92/87/95/562928795.db2.gz KTMKEINUHDKOBD-UHFFFAOYSA-N 0 0 461.458 4.289 1 10 JICFRN COc1cccc(OC)c1C(=S)c1c(N)nc2ccc(C(=O)c3c(F)cccc3F)cn21 ZINC000028394503 563063783 /nfs/dbraw/zinc/06/37/83/563063783.db2.gz YKHVIOOOXXEIBK-UHFFFAOYSA-N 0 0 453.470 4.209 1 10 JICFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1cccc(-c2ccccc2)c1 ZINC000029124888 563094489 /nfs/dbraw/zinc/09/44/89/563094489.db2.gz RMMZJUYXGJQUAF-KDURUIRLSA-N 0 0 451.592 4.350 1 10 JICFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(Cl)cc3)C2)c(O)c1 ZINC000040873568 563151765 /nfs/dbraw/zinc/15/17/65/563151765.db2.gz UPKHLAYDTZVLHX-NRFANRHFSA-N 0 0 457.939 4.057 1 10 JICFRN Cc1c(C(=O)N[C@H](C)CN2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1 ZINC000045337239 563190395 /nfs/dbraw/zinc/19/03/95/563190395.db2.gz VGTVHFWBAOOPBO-JOCHJYFZSA-N 0 0 480.616 4.183 1 10 JICFRN Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c(N)c5ccccc5[nH+]c34)cc2)no1 ZINC000005729290 562934611 /nfs/dbraw/zinc/93/46/11/562934611.db2.gz KNTUWVYQXDZHBV-UHFFFAOYSA-N 0 0 473.514 4.320 1 10 JICFRN COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000013473823 562966474 /nfs/dbraw/zinc/96/64/74/562966474.db2.gz NATXYXCFDCVATR-QQJYNPJZSA-N 0 0 481.476 4.048 1 10 JICFRN COc1ccc(OC2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)cc1 ZINC000028604512 563071648 /nfs/dbraw/zinc/07/16/48/563071648.db2.gz HFGFXADTXQORAA-RUZDIDTESA-N 0 0 480.521 4.078 1 10 JICFRN COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3O)C[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000029044054 563092090 /nfs/dbraw/zinc/09/20/90/563092090.db2.gz XUUKOWGPQSYKBO-FQEVSTJZSA-N 0 0 465.531 4.369 1 10 JICFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000029124881 563094487 /nfs/dbraw/zinc/09/44/87/563094487.db2.gz WXNOJNUQZJHCDX-KDURUIRLSA-N 0 0 467.591 4.475 1 10 JICFRN O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2F)CC1 ZINC000040380029 563137413 /nfs/dbraw/zinc/13/74/13/563137413.db2.gz UCLBRKXYLDLFOC-RUZDIDTESA-N 0 0 475.608 4.340 1 10 JICFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccccc3Cl)C2)c(O)c1 ZINC000040875707 563152326 /nfs/dbraw/zinc/15/23/26/563152326.db2.gz GNWZXFBKFKNQSX-OAQYLSRUSA-N 0 0 457.939 4.057 1 10 JICFRN O=C(CCCNC(=O)OCc1ccccc1)OCc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005759465 562934809 /nfs/dbraw/zinc/93/48/09/562934809.db2.gz GLSRLQQPDNYBOH-UHFFFAOYSA-N 0 0 457.482 4.212 1 10 JICFRN COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC ZINC000013473821 562966475 /nfs/dbraw/zinc/96/64/75/562966475.db2.gz KHMMQNQHSNAUQR-LVEBQJTPSA-N 0 0 495.503 4.351 1 10 JICFRN Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl ZINC000017835434 563014331 /nfs/dbraw/zinc/01/43/31/563014331.db2.gz GCUYOEKSCGUNQG-YPAWHYETSA-N 0 0 471.896 4.344 1 10 JICFRN CN(C)c1ccc(/C=C/c2cnc(OCCOCCOCCF)c(Br)c2)cc1 ZINC000028644044 563073193 /nfs/dbraw/zinc/07/31/93/563073193.db2.gz BLKVIZFBJYRZNA-ONEGZZNKSA-N 0 0 453.352 4.462 1 10 JICFRN CCc1c(O)c2c(cc1C(=O)OC)C(=O)c1c(c(O)cc3cc(C)c(Cl)c(OC)c31)C2=O ZINC000028973487 563089882 /nfs/dbraw/zinc/08/98/82/563089882.db2.gz NFJVYTZFJNVKBA-UHFFFAOYSA-N 0 0 454.862 4.346 1 10 in-vivo JICFRN Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3CCOCC3)c(F)c2)cn1 ZINC000038348451 563133981 /nfs/dbraw/zinc/13/39/81/563133981.db2.gz AAHZBAYAPUITFQ-UHFFFAOYSA-N 0 0 489.956 4.051 1 10 JICFRN COc1cc([C@H](CCc2ccccc2)CC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O ZINC000085626210 291525468 /nfs/dbraw/zinc/52/54/68/291525468.db2.gz CULHAUWFQMTFBI-FYYLOGMGSA-N 0 0 494.584 4.364 1 10 biogenic,in-vitro JICFRN CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5ccncc5)CC4)c3[nH]2)cc1 ZINC000049110877 563202247 /nfs/dbraw/zinc/20/22/47/563202247.db2.gz MISIVIAMAATYRA-UHFFFAOYSA-N 0 0 492.425 4.171 1 10 JICFRN O=C1C[C@@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)N1Cc1cccnc1 ZINC000000593295 562918187 /nfs/dbraw/zinc/91/81/87/562918187.db2.gz WWFSTTKCQATYGJ-IMRHEYAYSA-N 0 0 498.333 4.158 1 10 JICFRN Cc1ccc(OC2CCN(c3ccc(OC[C@@]4(C)Cn5cc([N+](=O)[O-])nc5O4)cc3)CC2)cc1 ZINC000034086767 563112109 /nfs/dbraw/zinc/11/21/09/563112109.db2.gz MVGSWKDUVHMLMV-RUZDIDTESA-N 0 0 464.522 4.378 1 10 JICFRN COc1c(O)c(O)cc([C@@H]2C[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)cc4)C[C@@H]3O2)c1Cc1cc[nH]c1 ZINC000085596374 560063480 /nfs/dbraw/zinc/06/34/80/560063480.db2.gz BPFLNQNTELQGKB-VIVBZGOZSA-N 0 0 464.538 4.292 1 10 biogenic,in-vitro JICFRN C[C@@]1(CCc2ccc(N)cc2)Oc2cc3oc([C@H](O)Cc4ccccc4)cc(O)c-3c(=O)c2C[C@H]1O ZINC000085593577 560065117 /nfs/dbraw/zinc/06/51/17/560065117.db2.gz KZBVMTUCMLZJAW-FCTLNWHPSA-N 0 0 487.552 4.044 1 10 biogenic,in-vitro JICFRN CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)CC2 ZINC000026166438 563023028 /nfs/dbraw/zinc/02/30/28/563023028.db2.gz SBVAROSPBVXCNI-HOYKHHGWSA-N 0 0 451.611 4.148 1 10 JICFRN CCCc1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)C(C)(C)C2 ZINC000026166683 563023036 /nfs/dbraw/zinc/02/30/36/563023036.db2.gz SLVSZZHXJOLNNY-MHZLTWQESA-N 0 0 465.638 4.224 1 10 JICFRN CNC(=O)c1cccc2c1nc1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1NC ZINC000028108014 563056325 /nfs/dbraw/zinc/05/63/25/563056325.db2.gz VLEUKINEQJIQDS-UHFFFAOYSA-N 0 0 463.563 4.213 1 10 JICFRN CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(N)cc1 ZINC000029559419 563106948 /nfs/dbraw/zinc/10/69/48/563106948.db2.gz AGHGHSOXOUVQAR-DQEYMECFSA-N 0 0 486.701 4.056 1 10 JICFRN O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccc3cccnc3c2O)CC1 ZINC000053293694 563205522 /nfs/dbraw/zinc/20/55/22/563205522.db2.gz ASPGJTMDXOFUMN-UHFFFAOYSA-N 0 0 459.571 4.114 1 10 JICFRN CCCCC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1cc(OC)c(O)cc1CO ZINC000085626250 560069142 /nfs/dbraw/zinc/06/91/42/560069142.db2.gz RIBLQZYDIOCAGO-UYAOXDASSA-N 0 0 460.567 4.311 1 10 biogenic,in-vitro JICFRN COc1ccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1 ZINC000013529334 562972064 /nfs/dbraw/zinc/97/20/64/562972064.db2.gz DKKOAQAPFLBSMV-VWLOTQADSA-N 0 0 474.601 4.073 1 10 JICFRN NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000015937474 563012411 /nfs/dbraw/zinc/01/24/11/563012411.db2.gz ITJFNDOKZUXPKM-XMMPIXPASA-N 0 0 486.572 4.400 3 10 JICFRN CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](C)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000028568484 563070058 /nfs/dbraw/zinc/07/00/58/563070058.db2.gz KPYZHVNAFZTKMQ-NZQKXSOJSA-N 0 0 465.377 4.329 1 10 JICFRN CCOc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000029124775 563094519 /nfs/dbraw/zinc/09/45/19/563094519.db2.gz GQTNNYBVHKATCZ-CALCHBBNSA-N 0 0 472.636 4.196 1 10 JICFRN C[C@]1(COc2ccc(N3CCC(Oc4ccc(F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000034086766 563112099 /nfs/dbraw/zinc/11/20/99/563112099.db2.gz FZKLBOMOYOVLTA-XMMPIXPASA-N 0 0 468.485 4.208 1 10 JICFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(Cl)cc3)C2)c(O)c1 ZINC000040873570 563151769 /nfs/dbraw/zinc/15/17/69/563151769.db2.gz UPKHLAYDTZVLHX-OAQYLSRUSA-N 0 0 457.939 4.057 1 10 JICFRN Cc1c(C(=O)N2CCCCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000045506091 563196407 /nfs/dbraw/zinc/19/64/07/563196407.db2.gz NZSTYEGRWJXQSP-UHFFFAOYSA-N 0 0 457.983 4.380 1 10 JICFRN O=C(NCCc1ccc(Br)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O ZINC000013861840 563002685 /nfs/dbraw/zinc/00/26/85/563002685.db2.gz KEQCCVPONRCORT-UHFFFAOYSA-N 0 0 457.324 4.151 1 10 JICFRN COc1cc(F)c(C(=S)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn32)c(F)c1 ZINC000014945537 563006581 /nfs/dbraw/zinc/00/65/81/563006581.db2.gz TXYDVOWCSZIRIZ-UHFFFAOYSA-N 0 0 459.424 4.479 1 10 JICFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2cccc(Br)c2)CC1 ZINC000026159972 563022799 /nfs/dbraw/zinc/02/27/99/563022799.db2.gz RDYYPHLYFFQNMZ-DEOSSOPVSA-N 0 0 486.454 4.333 1 10 JICFRN CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)CC2 ZINC000026166447 563023050 /nfs/dbraw/zinc/02/30/50/563023050.db2.gz SBVAROSPBVXCNI-KOSHJBKYSA-N 0 0 451.611 4.148 1 10 JICFRN Cc1cc(Cn2cnc3c2C[C@H](CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C 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/nfs/dbraw/zinc/99/55/72/562995572.db2.gz VREPSRKNLONPTF-UHFFFAOYSA-N 0 0 464.529 4.385 1 10 JICFRN COc1cccc(N2CCN(CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@H]3Cc3ccccc3)CC2)c1 ZINC000026147704 563022366 /nfs/dbraw/zinc/02/23/66/563022366.db2.gz KDHXRFRAUIFYGO-AYWVHJORSA-N 0 0 499.655 4.412 1 10 JICFRN CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc32)c(OC)c1 ZINC000026839131 563036754 /nfs/dbraw/zinc/03/67/54/563036754.db2.gz LMTQTHHZBBPTKH-UHFFFAOYSA-N 0 0 464.547 4.391 1 10 JICFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2ccc(N)cc21 ZINC000026941255 563037758 /nfs/dbraw/zinc/03/77/58/563037758.db2.gz FUFAPCUBGRCWDS-UHFFFAOYSA-N 0 0 453.480 4.002 1 10 JICFRN Cn1cc(/C=C2\C(=O)NN=C2c2snnc2-c2ccccc2)c2c1cccc2Br ZINC000028955364 563088196 /nfs/dbraw/zinc/08/81/96/563088196.db2.gz XMYFZLDDVDXHJO-UVTDQMKNSA-N 0 0 464.348 4.377 1 10 JICFRN COc1ccc(F)c(-c2ccc(S(=O)(=O)[N-]c3cc(N4C[C@@H](C)[NH2+][C@@H](C)C4)ccc3OC)cc2)c1 ZINC000029124619 563094414 /nfs/dbraw/zinc/09/44/14/563094414.db2.gz 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JICFRN Brc1cccc(Nc2ncnc3ccc(NN=NCCN4CCOCC4)cc32)c1 ZINC000013527520 562971763 /nfs/dbraw/zinc/97/17/63/562971763.db2.gz CGULORJBJPSDAN-UHFFFAOYSA-N 0 0 456.348 4.247 1 10 JICFRN CC[C@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)CC2 ZINC000026166452 563023063 /nfs/dbraw/zinc/02/30/63/563023063.db2.gz SBVAROSPBVXCNI-UUOWRZLLSA-N 0 0 451.611 4.148 1 10 JICFRN CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](C)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000028568486 563069992 /nfs/dbraw/zinc/06/99/92/563069992.db2.gz KPYZHVNAFZTKMQ-REWPJTCUSA-N 0 0 465.377 4.329 1 10 JICFRN COc1ccc([C@@H]2[C@@H](C(=O)N(C)Cc3ccc(F)cc3)OC(=O)N2c2cccc(F)c2)c(O)c1 ZINC000029130131 563096912 /nfs/dbraw/zinc/09/69/12/563096912.db2.gz CLCPHEJFIKWIHH-PKTZIBPZSA-N 0 0 468.456 4.404 1 10 JICFRN CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH+]3CCCC3)c2)c(Cl)c1Cl ZINC000029348102 563101450 /nfs/dbraw/zinc/10/14/50/563101450.db2.gz UOHAMBFYNFWJON-UHFFFAOYSA-N 0 0 452.334 4.468 1 10 JICFRN 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Cn1cc2c(n1)CCc1c3c(c4cc([C@H]5CCCCO5)ccc4n3CCCO)c3c(c1-2)C(=O)NC3 ZINC000049036581 563198971 /nfs/dbraw/zinc/19/89/71/563198971.db2.gz PMUHQDLLPQQYNK-HSZRJFAPSA-N 0 0 470.573 4.161 1 10 JICFRN Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2cccc3nonc32)cc1 ZINC000008595545 562943931 /nfs/dbraw/zinc/94/39/31/562943931.db2.gz FZADKBMMIVTAGG-UHFFFAOYSA-N 0 0 456.911 4.019 1 10 aggregator JICFRN NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000015937513 563012381 /nfs/dbraw/zinc/01/23/81/563012381.db2.gz TZJDSTPGTHQXPB-SFHVURJKSA-N 0 0 489.370 4.084 3 10 JICFRN COc1cc(/C=C/c2cc3c(c(=O)o2)/C(=C/c2ccc(O)c(O)c2)[C@](C)(OC)O3)ccc1O ZINC000038226480 563133395 /nfs/dbraw/zinc/13/33/95/563133395.db2.gz XCJITIROISCLRT-GJLOCCQTSA-N 0 0 450.443 4.231 1 10 JICFRN COc1ccc(-c2cc3nc(NCc4ccc(N(C)C)cc4)n(C)c(=O)c3s2)cc1OC ZINC000061895709 563209709 /nfs/dbraw/zinc/20/97/09/563209709.db2.gz UWSBQEGNMLFACS-UHFFFAOYSA-N 0 0 450.564 4.357 3 10 JICFRN COc1cccc(-c2ccc(S(=O)(=O)[N-]c3cc(N4C[C@@H](C)[NH2+][C@@H](C)C4)ccc3OC)cc2)c1 ZINC000029124622 563094434 /nfs/dbraw/zinc/09/44/34/563094434.db2.gz TWQLYKWCUOVOTP-KDURUIRLSA-N 0 0 481.618 4.358 1 10 JICFRN O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc(Cc2ccccc2)c(O)c(O)c1O ZINC000029464713 563104022 /nfs/dbraw/zinc/10/40/22/563104022.db2.gz CGSIJNKVBVZVLU-UHFFFAOYSA-N 0 0 475.522 4.479 1 10 JICFRN C[C@]1(COc2ccc(N3CCC(Oc4ccccc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000034086764 563112075 /nfs/dbraw/zinc/11/20/75/563112075.db2.gz ILTPSMAXNJSNTE-XMMPIXPASA-N 0 0 450.495 4.069 1 10 JICFRN CCOC(=O)c1c(C[S@@](=O)c2ccccc2)n(C)c2cc(Br)c([O-])c(C[NH+](C)C)c21 ZINC000034817509 563116612 /nfs/dbraw/zinc/11/66/12/563116612.db2.gz CTIGWEMWZSPYAS-PMERELPUSA-N 0 0 493.423 4.193 1 10 JICFRN COc1cc(-c2cccs2)ccc1S(=O)(=O)[N-]c1cccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)c1 ZINC000038217127 563133310 /nfs/dbraw/zinc/13/33/10/563133310.db2.gz ZOAKPVRKIMWUNU-CALCHBBNSA-N 0 0 457.621 4.411 1 10 JICFRN O=C(COc1cccnc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O ZINC000040411783 563140871 /nfs/dbraw/zinc/14/08/71/563140871.db2.gz NVJZGLURRLARGB-NRFANRHFSA-N 0 0 464.865 4.182 1 10 JICFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3Cl)C2)c(O)c1 ZINC000040875704 563152302 /nfs/dbraw/zinc/15/23/02/563152302.db2.gz GNWZXFBKFKNQSX-NRFANRHFSA-N 0 0 457.939 4.057 1 10 JICFRN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)c1cc(O)c(O)c(O)c1 ZINC000043073791 563166506 /nfs/dbraw/zinc/16/65/06/563166506.db2.gz BMTZVESLRWPUAI-UHFFFAOYSA-N 0 0 469.302 4.163 1 10 JICFRN CC(C)CN1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Br)CC1 ZINC000049047569 563199589 /nfs/dbraw/zinc/19/95/89/563199589.db2.gz KPJFDHNWODSGIS-UHFFFAOYSA-N 0 0 457.420 4.231 1 10 JICFRN O=C1CS[C@H](c2ccc(O)cc2O)N1c1nnc(Cn2c3ccccc3c3ccccc32)o1 ZINC000053243670 563205381 /nfs/dbraw/zinc/20/53/81/563205381.db2.gz JIYPZNPRVVOQTH-HSZRJFAPSA-N 0 0 458.499 4.416 1 10 JICFRN COc1ccc(N2CCN(C(=O)c3ccc(N4C(=O)N[C@@H]5C[C@@]4(C)Oc4ccccc45)cc3)CC2)cc1 ZINC000004057312 194373279 /nfs/dbraw/zinc/37/32/79/194373279.db2.gz VTSTYWHECDLJQV-VAVYLYDRSA-N 0 0 498.583 4.427 1 10 JICFRN O=C1c2ccccc2C(=O)C12N[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 ZINC000000588169 562918083 /nfs/dbraw/zinc/91/80/83/562918083.db2.gz UXPTXBKAXWFVIX-PCCBWWKXSA-N 0 0 491.330 4.262 1 10 JICFRN O=C(NCc1cc(F)c(N2[C@@H]3CC[C@H]2CC2(C3)OCCO2)cc1F)Nc1cccc2n[nH]cc21 ZINC000014973562 563010067 /nfs/dbraw/zinc/01/00/67/563010067.db2.gz BFWAWXBJKZRNRK-IYBDPMFKSA-N 0 0 469.492 4.037 1 10 JICFRN CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc32)c(OC)c1 ZINC000026847389 563037191 /nfs/dbraw/zinc/03/71/91/563037191.db2.gz ZBYMFWFDRZVBGG-UHFFFAOYSA-N 0 0 450.520 4.001 1 10 JICFRN CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](C)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000028568483 563070064 /nfs/dbraw/zinc/07/00/64/563070064.db2.gz KPYZHVNAFZTKMQ-NFBKMPQASA-N 0 0 465.377 4.329 1 10 JICFRN COc1ccc(N2CCN(CCNC(=O)c3cc(Br)c4ccccc4c3OC)CC2)cc1 ZINC000028767906 563078877 /nfs/dbraw/zinc/07/88/77/563078877.db2.gz NSSRPQDUVUJSBX-UHFFFAOYSA-N 0 0 498.421 4.172 1 10 JICFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC3CC3)cccc21 ZINC000029487306 563105700 /nfs/dbraw/zinc/10/57/00/563105700.db2.gz RCXYEYMICFSGCD-UHFFFAOYSA-N 0 0 476.558 4.404 1 10 JICFRN CCOC(=O)c1c(C[S@](=O)c2ccccc2)n(C)c2cc(Br)c([O-])c(C[NH+](C)C)c21 ZINC000034817511 563116583 /nfs/dbraw/zinc/11/65/83/563116583.db2.gz CTIGWEMWZSPYAS-SSEXGKCCSA-N 0 0 493.423 4.193 1 10 JICFRN Cc1cc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(OC(C)C)cc2)cc[n+]1[O-] ZINC000038520372 563135046 /nfs/dbraw/zinc/13/50/46/563135046.db2.gz DWCDKSMXGFXHSL-UHFFFAOYSA-N 0 0 460.939 4.101 1 10 JICFRN COc1cc([C@H](CCC(C)C)CC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O ZINC000085626251 291525470 /nfs/dbraw/zinc/52/54/70/291525470.db2.gz OIQNSRFAYSAUOB-UYAOXDASSA-N 0 0 460.567 4.167 1 10 biogenic,in-vitro JICFRN COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)ccc2c(=O)n1-c1ccc(N)cc1 ZINC000013863112 563003233 /nfs/dbraw/zinc/00/32/33/563003233.db2.gz BSAJHXJFZNFRLJ-UHFFFAOYSA-N 0 0 490.512 4.061 1 10 JICFRN NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000015936243 563012123 /nfs/dbraw/zinc/01/21/23/563012123.db2.gz FRKFWQBZGVXPIZ-SFHVURJKSA-N 0 0 489.370 4.084 3 10 JICFRN CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)CC2 ZINC000026166443 563023046 /nfs/dbraw/zinc/02/30/46/563023046.db2.gz SBVAROSPBVXCNI-MHECFPHRSA-N 0 0 451.611 4.148 1 10 JICFRN COc1cccc(N2CCN(CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)C[C@@H]3c3ccccc3)CC2)c1 ZINC000026168546 563023188 /nfs/dbraw/zinc/02/31/88/563023188.db2.gz BKIQUFALMKIATI-GGXMVOPNSA-N 0 0 485.628 4.337 1 10 JICFRN COc1cc([C@@H]2c3cc(O)c(O)cc3[C@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC ZINC000026379029 563026465 /nfs/dbraw/zinc/02/64/65/563026465.db2.gz KHMMQNQHSNAUQR-PVUOONDNSA-N 0 0 495.503 4.351 1 10 JICFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@H+](C)[C@H](C)C(=O)[O-])(c1ccccc1)C2=O ZINC000028571339 563070967 /nfs/dbraw/zinc/07/09/67/563070967.db2.gz LVLIPXUTHJTYCL-VERVWZFWSA-N 0 0 450.318 4.114 1 10 JICFRN Cn1cc2c(n1)CCc1c3c(c4cc([C@@H]5CCCCO5)ccc4n3CCCO)c3c(c1-2)C(=O)NC3 ZINC000049036579 563199012 /nfs/dbraw/zinc/19/90/12/563199012.db2.gz PMUHQDLLPQQYNK-QHCPKHFHSA-N 0 0 470.573 4.161 1 10 JICFRN COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC3CCCCC3)c2)ccc1O ZINC000085625595 560069338 /nfs/dbraw/zinc/06/93/38/560069338.db2.gz SYAKRFNOXHMQOC-HXUWFJFHSA-N 0 0 458.551 4.409 1 10 biogenic,in-vitro JICFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000015937467 563012367 /nfs/dbraw/zinc/01/23/67/563012367.db2.gz FTKBPJRLKMTGBE-QHCPKHFHSA-N 0 0 474.561 4.404 3 10 JICFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2cccc(Br)c2)CC1 ZINC000026159979 563022782 /nfs/dbraw/zinc/02/27/82/563022782.db2.gz RDYYPHLYFFQNMZ-XMMPIXPASA-N 0 0 486.454 4.333 1 10 JICFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(OC)cccc21 ZINC000026844160 563037066 /nfs/dbraw/zinc/03/70/66/563037066.db2.gz MPBMTYCPNDQLNV-UHFFFAOYSA-N 0 0 468.491 4.429 1 10 JICFRN COc1ccc(CN2CCc3cc(O)c(O)cc3[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000029252465 563099659 /nfs/dbraw/zinc/09/96/59/563099659.db2.gz MQAIPRGJWBLOAV-QFIPXVFZSA-N 0 0 465.546 4.474 1 10 JICFRN CN1CCN(c2cc(Nc3ccc4c(c3)OCCO4)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003741841 194359368 /nfs/dbraw/zinc/35/93/68/194359368.db2.gz FOLSZIQGIKODGZ-UHFFFAOYSA-N 0 0 468.513 4.306 1 10 JICFRN COc1ccc(N2CCN(C(=O)c3ccc(N4C(=O)N[C@H]5C[C@]4(C)Oc4ccccc45)cc3)CC2)cc1 ZINC000004057311 194373173 /nfs/dbraw/zinc/37/31/73/194373173.db2.gz VTSTYWHECDLJQV-SVEHJYQDSA-N 0 0 498.583 4.427 1 10 JICFRN COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](Nc3ccccc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC ZINC000013473837 562966447 /nfs/dbraw/zinc/96/64/47/562966447.db2.gz SRRGVKHTGMGNTM-LVEBQJTPSA-N 0 0 477.513 4.212 1 10 JICFRN O=C1C[C@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)N1Cc1cccnc1 ZINC000013521577 562971040 /nfs/dbraw/zinc/97/10/40/562971040.db2.gz WWFSTTKCQATYGJ-ZQMYSKGWSA-N 0 0 498.333 4.158 1 10 JICFRN NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000015937511 563012397 /nfs/dbraw/zinc/01/23/97/563012397.db2.gz TZJDSTPGTHQXPB-GOSISDBHSA-N 0 0 489.370 4.084 3 10 JICFRN COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@H]3Cc3ccccc3)CC2)c1 ZINC000026147712 563022327 /nfs/dbraw/zinc/02/23/27/563022327.db2.gz KDHXRFRAUIFYGO-HLADLETHSA-N 0 0 499.655 4.412 1 10 JICFRN CCCc1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(OC)c3)CC1)C(C)(C)C2 ZINC000026166689 563023056 /nfs/dbraw/zinc/02/30/56/563023056.db2.gz SLVSZZHXJOLNNY-HHHXNRCGSA-N 0 0 465.638 4.224 1 10 JICFRN COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@H]3c3ccccc3)CC2)c1 ZINC000026168561 563023204 /nfs/dbraw/zinc/02/32/04/563023204.db2.gz BKIQUFALMKIATI-WNJJXGMVSA-N 0 0 485.628 4.337 1 10 JICFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCCCC(N)=O)cccc21 ZINC000026937611 563037593 /nfs/dbraw/zinc/03/75/93/563037593.db2.gz CEWLBXFJVVETBI-UHFFFAOYSA-N 0 0 494.573 4.156 1 10 JICFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@@H+]1CCC[C@H]1C(=O)[O-])(c1ccccc1)C2=O ZINC000028571952 563071146 /nfs/dbraw/zinc/07/11/46/563071146.db2.gz GSEHNHXNKLHNBD-WNSKOXEYSA-N 0 0 462.329 4.258 1 10 JICFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccc(C)o2)cc1 ZINC000029125080 563094510 /nfs/dbraw/zinc/09/45/10/563094510.db2.gz CBXAVILHOBZVOY-CALCHBBNSA-N 0 0 455.580 4.251 1 10 JICFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cccs2)cc1 ZINC000029125202 563094588 /nfs/dbraw/zinc/09/45/88/563094588.db2.gz JNDAIWYJGFLAII-CALCHBBNSA-N 0 0 457.621 4.411 1 10 JICFRN O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2F)CC1 ZINC000040380030 563137399 /nfs/dbraw/zinc/13/73/99/563137399.db2.gz UCLBRKXYLDLFOC-VWLOTQADSA-N 0 0 475.608 4.340 1 10 JICFRN COc1cccc2c1nc1cc(NC(C)=O)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026842187 563036843 /nfs/dbraw/zinc/03/68/43/563036843.db2.gz DDHPVQQOFRTEIO-UHFFFAOYSA-N 0 0 450.520 4.470 1 10 JICFRN O=c1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1Cc1cc(-n2ccnc2)ccc1O ZINC000028603971 563071435 /nfs/dbraw/zinc/07/14/35/563071435.db2.gz GRDBOUMEDXLDAR-UHFFFAOYSA-N 0 0 470.329 4.481 1 10 JICFRN Nc1scc(CN2CCN(c3ccc4c(c3)OCO4)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000040861942 563150228 /nfs/dbraw/zinc/15/02/28/563150228.db2.gz VETJLOKKGTWBFO-UHFFFAOYSA-N 0 0 455.967 4.266 1 10 JICFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(N)=O)ccc(Cl)c21 ZINC000026935914 563037408 /nfs/dbraw/zinc/03/74/08/563037408.db2.gz NPEMQTFCLPLGGM-UHFFFAOYSA-N 0 0 470.938 4.264 1 10 JICFRN CNC(=O)c1cccc2c1nc1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027725155 563050436 /nfs/dbraw/zinc/05/04/36/563050436.db2.gz DZQTVTZEKXWEKV-UHFFFAOYSA-N 0 0 477.590 4.237 1 10 JICFRN CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2cc([N+](=O)[O-])ccc21 ZINC000027724975 563050491 /nfs/dbraw/zinc/05/04/91/563050491.db2.gz LCPLWVIFJOJRCA-UHFFFAOYSA-N 0 0 451.508 4.477 1 10 JICFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(N)=O)cccc21 ZINC000029388703 563101543 /nfs/dbraw/zinc/10/15/43/563101543.db2.gz ZERDOQVKHWHHDH-UHFFFAOYSA-N 0 0 470.938 4.264 1 10 JICFRN CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1 ZINC000043015477 563164537 /nfs/dbraw/zinc/16/45/37/563164537.db2.gz OWNLZAUOVGUCBX-UHFFFAOYSA-N 0 0 456.520 4.199 1 10 JICFRN O=C1c2ccccc2C(=O)C12N[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 ZINC000003974231 562931314 /nfs/dbraw/zinc/93/13/14/562931314.db2.gz UXPTXBKAXWFVIX-NJYVYQBISA-N 0 0 491.330 4.262 1 10 JICFRN COc1ccc(N2CCN(C(=O)c3cc4c(-c5cccc(OC)c5)nn(C)c4s3)CC2)cc1 ZINC000004057315 562932137 /nfs/dbraw/zinc/93/21/37/562932137.db2.gz AFVNMKPJTBIDTM-UHFFFAOYSA-N 0 0 462.575 4.281 3 10 JICFRN NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000015936242 563012106 /nfs/dbraw/zinc/01/21/06/563012106.db2.gz FRKFWQBZGVXPIZ-GOSISDBHSA-N 0 0 489.370 4.084 3 10 JICFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(OCc2ccccc2)cc1 ZINC000029124883 563094495 /nfs/dbraw/zinc/09/44/95/563094495.db2.gz NJZXBYJRTIDCSM-BGYRXZFFSA-N 0 0 481.618 4.262 1 10 JICFRN O=C1CS[C@@H](c2ccc(O)cc2O)N1c1nnc(Cn2c3ccccc3c3ccccc32)o1 ZINC000053243669 563205387 /nfs/dbraw/zinc/20/53/87/563205387.db2.gz JIYPZNPRVVOQTH-QHCPKHFHSA-N 0 0 458.499 4.416 1 10 JICFRN COC(=O)c1c2c(ccc1OC(C)=O)n(Cc1ccccc1)c1c2C(=O)c2ccccc2C1=O ZINC000001663210 562923137 /nfs/dbraw/zinc/92/31/37/562923137.db2.gz YAGUWVJPVWWJDJ-UHFFFAOYSA-N 0 0 453.450 4.177 1 10 JICFRN NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000015937475 563012413 /nfs/dbraw/zinc/01/24/13/563012413.db2.gz ITJFNDOKZUXPKM-DEOSSOPVSA-N 0 0 486.572 4.400 3 10 JICFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026384867 563026971 /nfs/dbraw/zinc/02/69/71/563026971.db2.gz OJIYOPZOGPQNDP-JDGBCZCZSA-N 0 0 479.460 4.062 1 10 JICFRN COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OCc1ccc(N)cc1 ZINC000027091127 563039428 /nfs/dbraw/zinc/03/94/28/563039428.db2.gz VQHOEKCSEMUZCO-IMDCKVJKSA-N 0 0 489.524 4.071 1 10 JICFRN COc1cc([C@@H]2CC(c3ccc(O)cc3O)=NN2C(=S)Nc2ccccc2OC)ccc1O ZINC000029044065 563092098 /nfs/dbraw/zinc/09/20/98/563092098.db2.gz UDLWPWHEHICKFH-IBGZPJMESA-N 0 0 465.531 4.369 1 10 JICFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000029124677 563094429 /nfs/dbraw/zinc/09/44/29/563094429.db2.gz OMCVJWMCHGSQOI-KDURUIRLSA-N 0 0 451.592 4.350 1 10 JICFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000013473824 562966465 /nfs/dbraw/zinc/96/64/65/562966465.db2.gz OJIYOPZOGPQNDP-QQJYNPJZSA-N 0 0 479.460 4.062 1 10 JICFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 ZINC000015937465 563012379 /nfs/dbraw/zinc/01/23/79/563012379.db2.gz FTKBPJRLKMTGBE-HSZRJFAPSA-N 0 0 474.561 4.404 3 10 JICFRN COc1cc([C@@H]2c3cc(O)c(O)cc3[C@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O ZINC000026380586 563026623 /nfs/dbraw/zinc/02/66/23/563026623.db2.gz NATXYXCFDCVATR-JDGBCZCZSA-N 0 0 481.476 4.048 1 10 JICFRN CS(=O)(=O)c1ccc(-c2cnc(Cc3ccc(O)c(O)c3)nc2-c2ccc(F)cc2)cc1 ZINC000043070695 563166261 /nfs/dbraw/zinc/16/62/61/563166261.db2.gz ABSQTAXFQZHYMP-UHFFFAOYSA-N 0 0 450.491 4.355 1 10 JICFRN CC(C)(CCCCOCCc1ccc(N)cc1)C[NH2+]CCc1ccc([O-])c2[nH]c(=O)sc21 ZINC000013524240 562971276 /nfs/dbraw/zinc/97/12/76/562971276.db2.gz IKDQJCXGYNAXQI-UHFFFAOYSA-N 0 0 457.640 4.465 1 10 JICFRN COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2c(=O)n1-c1ccc(N)cc1 ZINC000013863111 563003245 /nfs/dbraw/zinc/00/32/45/563003245.db2.gz SBOUNIQHTVFQBR-UHFFFAOYSA-N 0 0 490.512 4.061 1 10 JICFRN COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@@H]3Cc3ccccc3)CC2)c1 ZINC000026147696 563022391 /nfs/dbraw/zinc/02/23/91/563022391.db2.gz KDHXRFRAUIFYGO-NGQVCNFZSA-N 0 0 499.655 4.412 1 10 JICFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)N(C)C)cccc21 ZINC000026850514 563037348 /nfs/dbraw/zinc/03/73/48/563037348.db2.gz FHPVVJBIQKPSNM-UHFFFAOYSA-N 0 0 464.547 4.214 1 10 JICFRN COc1cccc(OC[C@@H](O)[C@H]2OC(=O)N(c3cccc(F)c3)[C@@H]2c2ccc(OC)cc2O)c1 ZINC000029130254 563096968 /nfs/dbraw/zinc/09/69/68/563096968.db2.gz SANTUYKHLCMWKE-WXFUMESZSA-N 0 0 469.465 4.055 1 10 JICFRN COc1ccccc1N1CCN(C[C@@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)CC1 ZINC000040937511 563158313 /nfs/dbraw/zinc/15/83/13/563158313.db2.gz IGYMVHWPMKKMNE-AREMUKBSSA-N 0 0 487.644 4.210 1 10 JICFRN COc1cccc(N2CCN(CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)C[C@@H]3c3ccccc3)CC2)c1 ZINC000026168551 563023221 /nfs/dbraw/zinc/02/32/21/563023221.db2.gz BKIQUFALMKIATI-UHSQPCAPSA-N 0 0 485.628 4.337 1 10 JICFRN CC(=O)Nc1ccc2c(c1)nc1cc([N+](=O)[O-])ccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026844456 563037044 /nfs/dbraw/zinc/03/70/44/563037044.db2.gz QDIJHATUPLOBJA-UHFFFAOYSA-N 0 0 465.491 4.370 1 10 JICFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@H+](C)[C@H](C)C(=O)[O-])(c1ccccc1)C2=O ZINC000028571340 563071005 /nfs/dbraw/zinc/07/10/05/563071005.db2.gz LVLIPXUTHJTYCL-IPQOISQHSA-N 0 0 450.318 4.114 1 10 JICFRN O=C1c2ccccc2C(=O)c2c3nc(-c4ccc(OCCCN5CCOCC5)cc4)[nH]c3ccc21 ZINC000028643740 563073093 /nfs/dbraw/zinc/07/30/93/563073093.db2.gz BZACSWZOUAZISH-UHFFFAOYSA-N 0 0 467.525 4.106 1 10 JICFRN COc1cc(C[C@@H]2c3cc(O)c(O)cc3CCN2Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000029314529 563099845 /nfs/dbraw/zinc/09/98/45/563099845.db2.gz YAGRMRDDBJZSND-OAQYLSRUSA-N 0 0 480.517 4.374 1 10 JICFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cccc(C)n2)cc1F ZINC000035873031 563120949 /nfs/dbraw/zinc/12/09/49/563120949.db2.gz ZBWLGBFJQSSFPB-HDICACEKSA-N 0 0 484.597 4.192 1 10 JICFRN O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc2c1cccc2S(=O)(=O)NCCc1ccccc1 ZINC000003649291 562927641 /nfs/dbraw/zinc/92/76/41/562927641.db2.gz JTFAVRGMTWZSAO-FYWRMAATSA-N 0 0 488.565 4.424 1 10 JICFRN COc1cc([C@H]2CC(=O)C[C@H]3C(=O)c4c(O)c5ccccc5c(O)c4C(=O)[C@H]32)cc(OC)c1OC ZINC000026752360 563035339 /nfs/dbraw/zinc/03/53/39/563035339.db2.gz VLQWOHNGEHGWDJ-HLIPFELVSA-N 0 0 476.481 4.035 1 10 JICFRN O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(OC(F)(F)F)cc1 ZINC000028391063 563063617 /nfs/dbraw/zinc/06/36/17/563063617.db2.gz VXMJOJXDXYZEQV-NHCUHLMSSA-N 0 0 478.375 4.309 1 10 JICFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@H+](C)[C@@H](C)C(=O)[O-])(c1ccccc1)C2=O ZINC000028571085 563070957 /nfs/dbraw/zinc/07/09/57/563070957.db2.gz LVLIPXUTHJTYCL-YTEVENLXSA-N 0 0 450.318 4.114 1 10 JICFRN O=S(=O)(Nc1c(F)c(F)c(NS(=O)(=O)c2ccc(F)cc2)c(F)c1F)c1ccc(F)cc1 ZINC000040422830 563141950 /nfs/dbraw/zinc/14/19/50/563141950.db2.gz PWIXVELDLTZLJB-UHFFFAOYSA-N 0 0 496.410 4.123 1 10 JICFRN CCCC[C@H]1CC[C@](CCc2cc(CN3CCCC3=O)c(O)c(OC)c2)(OC(C)=O)C[C@H]1O ZINC000085627672 560068811 /nfs/dbraw/zinc/06/88/11/560068811.db2.gz BJNSUFWQCVTVHO-HXAGEGRHSA-N 0 0 461.599 4.109 1 10 biogenic,in-vitro JICFRN COc1cc(CC[C@@H](O)[C@@H](Cc2ccccc2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O ZINC000085625900 560069269 /nfs/dbraw/zinc/06/92/69/560069269.db2.gz BQSPTPAHEVWFSC-FGZHOGPDSA-N 0 0 480.557 4.175 1 10 biogenic,in-vitro JICFRN COc1cc(CC[C@@H](O)CC(=O)CC2(c3cc(O)c(O)c(OC)c3)CCCCC2)ccc1O ZINC000085625907 291525070 /nfs/dbraw/zinc/52/50/70/291525070.db2.gz ILIONYPJNGOWDR-LJQANCHMSA-N 0 0 458.551 4.366 1 10 biogenic,in-vitro JICFRN