smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000012402070 525231505 /nfs/dbraw/zinc/23/15/05/525231505.db2.gz KDZAPOPKRQNTCS-QOIOWGMHSA-N 0 0 479.714 3.102 2 10 JGCFRN Nc1ccc(CNC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000013588647 562977677 /nfs/dbraw/zinc/97/76/77/562977677.db2.gz JPFPNPBCUONFLC-RUZDIDTESA-N 0 0 470.573 3.363 1 10 JGCFRN CCOC(=O)N(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccc(N)cc1 ZINC000013863950 563003735 /nfs/dbraw/zinc/00/37/35/563003735.db2.gz BGDRUAGMTCFTCY-UHFFFAOYSA-N 0 0 450.543 3.224 1 10 JGCFRN COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1 ZINC000015936260 563012105 /nfs/dbraw/zinc/01/21/05/563012105.db2.gz VQZNYDIRIWZDIN-IBGZPJMESA-N 0 0 470.526 3.339 3 10 JGCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC[C@H](O)CO)cccc21 ZINC000026849777 563037237 /nfs/dbraw/zinc/03/72/37/563037237.db2.gz MGFDGIWLLUPLPE-MRXNPFEDSA-N 0 0 483.546 3.244 1 10 JGCFRN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2 ZINC000028567613 563069826 /nfs/dbraw/zinc/06/98/26/563069826.db2.gz WSDGQICDVDBXLP-WZSLKZGSSA-N 0 0 480.561 3.197 1 10 JGCFRN CN(C)CC(=O)Nc1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000028604430 563071629 /nfs/dbraw/zinc/07/16/29/563071629.db2.gz XERULVAEVPLGOG-UHFFFAOYSA-N 0 0 470.835 3.430 1 10 JGCFRN COc1ccc([C@@H]2CC(c3ccc(OC)cc3O)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000040874476 563151963 /nfs/dbraw/zinc/15/19/63/563151963.db2.gz ODTBHIRKDYMBQQ-QFIPXVFZSA-N 0 0 453.520 3.413 1 10 JGCFRN CCOC(=O)c1c(N)n(-c2ccc(I)cc2)c2c1C(=O)c1cccnc1C2=O ZINC000040933784 563156916 /nfs/dbraw/zinc/15/69/16/563156916.db2.gz UJQIHWMTMUUPJT-UHFFFAOYSA-N 0 0 487.253 3.011 1 10 JGCFRN O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(Cc2ccc3cccnc3c2O)CC1 ZINC000053293780 563205575 /nfs/dbraw/zinc/20/55/75/563205575.db2.gz KIPCXWOGBYOACN-UHFFFAOYSA-N 0 0 467.469 3.346 1 10 JGCFRN Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2n[nH]c(-c5ccc(O)cc5)c2C4=NCC3)cc1 ZINC000013687129 562984475 /nfs/dbraw/zinc/98/44/75/562984475.db2.gz NPHYUSAJPFDOGE-UHFFFAOYSA-N 0 0 458.499 3.067 1 10 JGCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NCC2CCOCC2)c1=O ZINC000045245727 563181783 /nfs/dbraw/zinc/18/17/83/563181783.db2.gz JFSBQGADGJTHLZ-UHFFFAOYSA-N 0 0 453.543 3.127 1 10 JGCFRN COc1cc(CC[C@@H](O)[C@@H](Cc2ccnc(N)c2)C(=O)CCc2cc(O)c(O)c(OC)c2)ccc1O ZINC000085625877 291498019 /nfs/dbraw/zinc/49/80/19/291498019.db2.gz LMHUAZMRTQSLSI-WOJBJXKFSA-N 0 0 496.560 3.152 1 10 biogenic,in-vitro JGCFRN CCOC(=O)c1sc2nc(CC(=O)OC)nc(N3CCN(c4ccc(OC)cc4)CC3)c2c1C ZINC000004133737 562932556 /nfs/dbraw/zinc/93/25/56/562932556.db2.gz SEUSFYFZUKTUQL-UHFFFAOYSA-N 0 0 484.578 3.227 3 10 JGCFRN CC(=O)Nc1ccnc2c1C(=O)c1c(-c3ccccc3NC(=O)C(F)(F)F)ccnc1C2=O ZINC000026978814 563038569 /nfs/dbraw/zinc/03/85/69/563038569.db2.gz HOHZUMHEHJGFEE-UHFFFAOYSA-N 0 0 454.364 3.378 1 10 JGCFRN Cc1c(C(=O)N2CCOCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000040422889 563142045 /nfs/dbraw/zinc/14/20/45/563142045.db2.gz HMEWCPMLOGEQHX-UHFFFAOYSA-N 0 0 459.955 3.226 1 10 JGCFRN CCN(CC)CC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN(CC)CC)ccc1C2=O ZINC000040429380 563143329 /nfs/dbraw/zinc/14/33/29/563143329.db2.gz ZNVJTQUBGZVROG-UHFFFAOYSA-N 0 0 464.566 3.023 1 10 in-vivo JGCFRN O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2ccc3cccnc3c2O)CC1 ZINC000053314270 563205924 /nfs/dbraw/zinc/20/59/24/563205924.db2.gz KBRSBKUMPXLEGJ-UHFFFAOYSA-N 0 0 462.369 3.209 1 10 JGCFRN CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)NC2Cc3ccccc3C2)cc1 ZINC000013650002 562981121 /nfs/dbraw/zinc/98/11/21/562981121.db2.gz FHCZOHXKMSQXPP-NTUHNPAUSA-N 0 0 464.543 3.220 1 10 JGCFRN COc1ccc(N2CCN([C@H](c3nnnn3Cc3ccco3)c3ccccc3OC)CC2)cc1 ZINC000019556534 563015022 /nfs/dbraw/zinc/01/50/22/563015022.db2.gz ACQAMJXRSMIQLI-DEOSSOPVSA-N 0 0 460.538 3.243 3 10 JGCFRN COc1c(C)c(C)c2c(c1C)CC[C@@](C)(C(=O)N1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2 ZINC000028566831 563069750 /nfs/dbraw/zinc/06/97/50/563069750.db2.gz LDBMBQPIRQLFAR-UQJBAWBLSA-N 0 0 494.588 3.500 1 10 JGCFRN O=C(NCc1ccccc1O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1 ZINC000029038982 563090996 /nfs/dbraw/zinc/09/09/96/563090996.db2.gz SQLIGYQLVOBLMO-UHFFFAOYSA-N 0 0 478.368 3.351 1 10 JGCFRN C[NH2+]CCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000040423108 563142139 /nfs/dbraw/zinc/14/21/39/563142139.db2.gz BRSOXCCXUITPHC-UHFFFAOYSA-N 0 0 452.536 3.059 1 10 JGCFRN CN1C[C@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12c1ccccc1N(C)C2=O ZINC000020503990 524026589 /nfs/dbraw/zinc/02/65/89/524026589.db2.gz BTTANWUSMTYSJK-XYHYBEPMSA-N 0 0 490.610 3.375 1 10 JGCFRN COc1ccc(N2CCN(c3ncnc4sc(C(=O)NC[C@H]5CCCO5)c(C)c43)CC2)cc1 ZINC000010013155 562957061 /nfs/dbraw/zinc/95/70/61/562957061.db2.gz NOGMDRMAGMLHGL-LJQANCHMSA-N 0 0 467.595 3.244 3 10 JGCFRN Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)c2c(n[nH]c2-c2ccc(O)cc2)C4=NCC3)cc1 ZINC000013687163 562984501 /nfs/dbraw/zinc/98/45/01/562984501.db2.gz GRMCYVYRTOSFER-UHFFFAOYSA-N 0 0 458.499 3.067 1 10 JGCFRN NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000015936238 563012129 /nfs/dbraw/zinc/01/21/29/563012129.db2.gz JBZKDAHUCOHKKE-JOCHJYFZSA-N 0 0 491.523 3.407 3 10 JGCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NC2CCC(O)CC2)c1=O ZINC000045245364 563181622 /nfs/dbraw/zinc/18/16/22/563181622.db2.gz SSRAHRSVUAHQNC-UHFFFAOYSA-N 0 0 453.543 3.004 1 10 JGCFRN CCC[C@@]1(C(=O)OCC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 ZINC000012467234 520948265 /nfs/dbraw/zinc/94/82/65/520948265.db2.gz NGTFSTOWJQOHNB-AVJFOWIRSA-N 0 0 467.541 3.444 1 10 JGCFRN OC[C@H]1Oc2cc([C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c3ccc(O)c(O)c3)ccc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000095914537 560055649 /nfs/dbraw/zinc/05/56/49/560055649.db2.gz RSGUJBLAYQHQGR-LTJUSVHVSA-N 0 0 494.496 3.458 1 10 biogenic,in-vitro JGCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000029124675 563094412 /nfs/dbraw/zinc/09/44/12/563094412.db2.gz GETJPOJHEZBMIL-OKILXGFUSA-N 0 0 454.390 3.445 1 10 JGCFRN O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ccc3cccnc3c2O)CC1 ZINC000053294463 563205610 /nfs/dbraw/zinc/20/56/10/563205610.db2.gz DGIOKCARFCRUPP-UHFFFAOYSA-N 0 0 451.470 3.466 1 10 JGCFRN COc1ccc(N2CCN(c3ncnc4sc(C(=O)NC[C@@H]5CCCO5)c(C)c43)CC2)cc1 ZINC000010013154 562957036 /nfs/dbraw/zinc/95/70/36/562957036.db2.gz NOGMDRMAGMLHGL-IBGZPJMESA-N 0 0 467.595 3.244 3 10 JGCFRN Cc1cc([C@H](c2nnnn2Cc2ccccc2)N2CCOCC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000019567553 563015068 /nfs/dbraw/zinc/01/50/68/563015068.db2.gz CGBHIWZGKPBSGH-RUZDIDTESA-N 0 0 472.549 3.279 3 10 JGCFRN CN(Cc1ccccc1)C(=O)C(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026574609 563030291 /nfs/dbraw/zinc/03/02/91/563030291.db2.gz APIFHNMHDDKVGD-QHCPKHFHSA-N 0 0 458.514 3.321 1 10 JGCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OC[C@@H](O)CO)cccc21 ZINC000026849768 563037210 /nfs/dbraw/zinc/03/72/10/563037210.db2.gz MGFDGIWLLUPLPE-INIZCTEOSA-N 0 0 483.546 3.244 1 10 JGCFRN COc1ccc(C[C@@H](CO)[C@@H](Cc2ccc(O)c(O)c2)C(=O)NCc2ccccc2)cc1OC ZINC000028011471 563054802 /nfs/dbraw/zinc/05/48/02/563054802.db2.gz JKHKFUYVNGJZKK-FCHUYYIVSA-N 0 0 465.546 3.441 1 10 JGCFRN O=C1CSC(=S)N1c1ccc(S(=O)(=O)c2ccc(N3C(=O)CSC3=S)cc2)cc1 ZINC000045298613 563185203 /nfs/dbraw/zinc/18/52/03/563185203.db2.gz UCHCJYXJVVQHAL-UHFFFAOYSA-N 0 0 480.639 3.249 1 10 JGCFRN CS(=O)(=O)c1ccc(C(=O)n2c3cc(O)c(O)cc3c3c2c(O)c(O)cc3Br)cc1 ZINC000013737768 562986297 /nfs/dbraw/zinc/98/62/97/562986297.db2.gz CFKSMALFTAJLOU-UHFFFAOYSA-N 0 0 492.303 3.471 1 10 JGCFRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)cc1 ZINC000013766341 562990784 /nfs/dbraw/zinc/99/07/84/562990784.db2.gz CBRWXZBHBLDJCP-YADHBBJMSA-N 0 0 466.582 3.012 1 10 JGCFRN CCCCN1C(=O)C2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000013809132 562995518 /nfs/dbraw/zinc/99/55/18/562995518.db2.gz ZNQSQYUMNWAPFH-UHFFFAOYSA-N 0 0 455.580 3.447 1 10 JGCFRN COc1ccc(N2CCN([C@@H](c3nnnn3Cc3ccco3)c3ccccc3OC)CC2)cc1 ZINC000019556537 563015039 /nfs/dbraw/zinc/01/50/39/563015039.db2.gz ACQAMJXRSMIQLI-XMMPIXPASA-N 0 0 460.538 3.243 3 10 JGCFRN CN(Cc1ccccc1)C(=O)C(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026574607 563030317 /nfs/dbraw/zinc/03/03/17/563030317.db2.gz APIFHNMHDDKVGD-HSZRJFAPSA-N 0 0 458.514 3.321 1 10 JGCFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@H+](C)[C@@H](CO)C(=O)[O-])(c1ccccc1)C2=O ZINC000028571018 563070913 /nfs/dbraw/zinc/07/09/13/563070913.db2.gz PYGWLXDQXXPREL-FPTDNZKUSA-N 0 0 466.317 3.086 1 10 JGCFRN COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(OC)c1O ZINC000014642669 291498073 /nfs/dbraw/zinc/49/80/73/291498073.db2.gz LMXVAQGQBWGDQE-FYYLOGMGSA-N 0 0 470.430 3.134 1 10 biogenic,in-vitro JGCFRN Nc1ccc(CNC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000013588648 562977664 /nfs/dbraw/zinc/97/76/64/562977664.db2.gz JPFPNPBCUONFLC-VWLOTQADSA-N 0 0 470.573 3.363 1 10 JGCFRN NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000015936200 563012017 /nfs/dbraw/zinc/01/20/17/563012017.db2.gz BPUNABBMUWBTPF-JOCHJYFZSA-N 0 0 473.533 3.268 3 10 JGCFRN COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(OC)c1OC ZINC000024215411 563020315 /nfs/dbraw/zinc/02/03/15/563020315.db2.gz YWLGYHHJYFPEJD-DHIUTWEWSA-N 0 0 484.457 3.437 1 10 biogenic,in-vitro JGCFRN COc1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)CC2)cc1 ZINC000003374758 562927071 /nfs/dbraw/zinc/92/70/71/562927071.db2.gz UPFBONCHYSYNGO-UHFFFAOYSA-N 0 0 477.586 3.409 3 10 JGCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cncnc2)cc1 ZINC000029125264 563094596 /nfs/dbraw/zinc/09/45/96/563094596.db2.gz AHBUGNNVLKBKII-CALCHBBNSA-N 0 0 453.568 3.140 1 10 JGCFRN COc1ccc(N(Cc2ncc[nH]2)[C@@H]2c3cc([N+](=O)[O-])ccc3O[C@@](C)(C(OC)OC)[C@H]2O)cc1 ZINC000029398794 563102411 /nfs/dbraw/zinc/10/24/11/563102411.db2.gz VORVYVDTNDCKLK-AOHZBQACSA-N 0 0 484.509 3.205 1 10 JGCFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(OC)c(OC)c3)C2)c(O)c1 ZINC000040394439 563138806 /nfs/dbraw/zinc/13/88/06/563138806.db2.gz BGNAAWCXVYHAOV-OAQYLSRUSA-N 0 0 483.546 3.421 1 10 JGCFRN COc1ccc([C@H]2CC(c3ccc(OC)cc3O)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000040874478 563151971 /nfs/dbraw/zinc/15/19/71/563151971.db2.gz ODTBHIRKDYMBQQ-JOCHJYFZSA-N 0 0 453.520 3.413 1 10 JGCFRN COc1ccc([C@@H]2CC(c3ccccc3O)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000040934447 563157436 /nfs/dbraw/zinc/15/74/36/563157436.db2.gz MGASRLPRYQFEOV-FQEVSTJZSA-N 0 0 453.520 3.413 1 10 JGCFRN COc1ccc([C@H]2CC(c3ccccc3O)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000040934449 563157438 /nfs/dbraw/zinc/15/74/38/563157438.db2.gz MGASRLPRYQFEOV-HXUWFJFHSA-N 0 0 453.520 3.413 1 10 JGCFRN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000004126859 194380821 /nfs/dbraw/zinc/38/08/21/194380821.db2.gz ASYGGFDZBATJRP-KGYLXKDPSA-N 0 0 487.350 3.474 2 10 JGCFRN CN1C[C@@H](c2ccccn2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12c1ccccc1N(C)C2=O ZINC000012466862 524013955 /nfs/dbraw/zinc/01/39/55/524013955.db2.gz BTTANWUSMTYSJK-MUEKUWCCSA-N 0 0 490.610 3.375 1 10 JGCFRN COc1ccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ccc(C)cc5)n4n3)CC2)cc1 ZINC000009831666 562956927 /nfs/dbraw/zinc/95/69/27/562956927.db2.gz WYPRFQOWKBPJTG-UHFFFAOYSA-N 0 0 471.565 3.339 3 10 JGCFRN NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000015936201 563012031 /nfs/dbraw/zinc/01/20/31/563012031.db2.gz BPUNABBMUWBTPF-QFIPXVFZSA-N 0 0 473.533 3.268 3 10 JGCFRN O=C1c2ccccc2C(=O)c2c(Nc3ccc(S(=O)(=O)C(CCO)CCO)cc3)cccc21 ZINC000028091677 563055690 /nfs/dbraw/zinc/05/56/90/563055690.db2.gz RAIOCUFNHMAXPG-UHFFFAOYSA-N 0 0 465.527 3.113 1 10 JGCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cnccn2)cc1 ZINC000038240439 563133508 /nfs/dbraw/zinc/13/35/08/563133508.db2.gz UEPQTZLRTZUEAZ-CALCHBBNSA-N 0 0 453.568 3.140 1 10 JGCFRN COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(OC)c(OC)c3)C2)c(O)c1 ZINC000040394438 563138730 /nfs/dbraw/zinc/13/87/30/563138730.db2.gz BGNAAWCXVYHAOV-NRFANRHFSA-N 0 0 483.546 3.421 1 10 JGCFRN OC[C@H]1Oc2ccc([C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c3ccc(O)c(O)c3)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000095912466 560057030 /nfs/dbraw/zinc/05/70/30/560057030.db2.gz RRXDUTVDPLTNBK-LTJUSVHVSA-N 0 0 494.496 3.458 1 10 biogenic,in-vitro JGCFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc(O)c3CN(C)c3ccccc3)nc2-1 ZINC000003794503 562928204 /nfs/dbraw/zinc/92/82/04/562928204.db2.gz RFNQZUWFWCJUHR-NDEPHWFRSA-N 0 0 483.524 3.422 1 10 JGCFRN COc1cc(N(C)Cc2c(Br)sc3nc(N)nc(N)c32)cc(OC)c1OC ZINC000013606482 562978823 /nfs/dbraw/zinc/97/88/23/562978823.db2.gz HPGJTMPJCSSCEX-UHFFFAOYSA-N 0 0 454.350 3.280 1 10 JGCFRN COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1 ZINC000015936261 563012108 /nfs/dbraw/zinc/01/21/08/563012108.db2.gz VQZNYDIRIWZDIN-LJQANCHMSA-N 0 0 470.526 3.339 3 10 JGCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000026171200 563023301 /nfs/dbraw/zinc/02/33/01/563023301.db2.gz YZGBYLAKUMAXJZ-DEOSSOPVSA-N 0 0 452.555 3.479 1 10 JGCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000026171205 563023305 /nfs/dbraw/zinc/02/33/05/563023305.db2.gz YZGBYLAKUMAXJZ-XMMPIXPASA-N 0 0 452.555 3.479 1 10 JGCFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@H+](C)[C@@H](CO)C(=O)[O-])(c1ccccc1)C2=O ZINC000028571017 563070905 /nfs/dbraw/zinc/07/09/05/563070905.db2.gz PYGWLXDQXXPREL-RCDICMHDSA-N 0 0 466.317 3.086 1 10 JGCFRN COc1ccccc1Cn1c2ccc(O)c(C(=O)NCCN(C)C)c2c2c1C(=O)c1ccccc1C2=O ZINC000001663196 562923147 /nfs/dbraw/zinc/92/31/47/562923147.db2.gz XEHSDXOSPQHXOZ-UHFFFAOYSA-N 0 0 497.551 3.471 1 10 JGCFRN COc1ccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1 ZINC000008813293 562954944 /nfs/dbraw/zinc/95/49/44/562954944.db2.gz AHIJWFSPPBWRGX-UHFFFAOYSA-N 0 0 479.602 3.445 3 10 JGCFRN COc1ccc2c(c1)c(/C=C1/c3cc(S(N)(=O)=O)ccc3NC1=O)cn2CC(=O)OC(C)(C)C ZINC000013538972 562972947 /nfs/dbraw/zinc/97/29/47/562972947.db2.gz ZULIXSWXDKXSOR-OCKHKDLRSA-N 0 0 483.546 3.132 1 10 JGCFRN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)N1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2 ZINC000028567612 563069881 /nfs/dbraw/zinc/06/98/81/563069881.db2.gz WSDGQICDVDBXLP-PMHUYKBPSA-N 0 0 480.561 3.197 1 10 JGCFRN COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000034608773 563114035 /nfs/dbraw/zinc/11/40/35/563114035.db2.gz GCILEJUNEYIABW-UHFFFAOYSA-N 0 0 459.458 3.246 1 10 JGCFRN O=c1[nH]ccn1-c1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000035242409 563119394 /nfs/dbraw/zinc/11/93/94/563119394.db2.gz RXTYWBNEUUKLPB-UHFFFAOYSA-N 0 0 452.776 3.408 1 10 JGCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NC2CCC(O)CC2)c1=O ZINC000045245758 563181829 /nfs/dbraw/zinc/18/18/29/563181829.db2.gz IVZATIQZZIVIQL-UHFFFAOYSA-N 0 0 453.543 3.004 1 10 JGCFRN OC[C@@H]1Oc2ccc([C@H]3OC[C@H]4[C@@H]3CO[C@@H]4c3ccc(O)c(O)c3)cc2O[C@H]1c1ccc(O)c(O)c1 ZINC000049778083 563203537 /nfs/dbraw/zinc/20/35/37/563203537.db2.gz RRXDUTVDPLTNBK-FFFFCZNISA-N 0 0 494.496 3.458 1 10 JGCFRN CC(C)C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000004126858 194380887 /nfs/dbraw/zinc/38/08/87/194380887.db2.gz ASYGGFDZBATJRP-KEXUJGGDSA-N 0 0 487.350 3.474 2 10 JGCFRN C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000012402069 525820349 /nfs/dbraw/zinc/82/03/49/525820349.db2.gz KDZAPOPKRQNTCS-KSVNGYGVSA-N 0 0 479.714 3.102 2 10 JGCFRN C[C@H]1O[C@@H](c2ccc3c(c2[O-])C(=O)c2ccc4c(c2C3=O)C(=O)C[C@@](C)(O)C4)CC[C@@H]1[NH+](C)C ZINC000015218287 560229585 /nfs/dbraw/zinc/22/95/85/560229585.db2.gz VHNOLQAJFPFISB-IGIAMYCXSA-N 0 0 463.530 3.218 1 10 in-vitro JGCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCO)cccc21 ZINC000026168079 563023138 /nfs/dbraw/zinc/02/31/38/563023138.db2.gz AZPPIAUJAHJUSZ-UHFFFAOYSA-N 0 0 480.546 3.234 1 10 JGCFRN CC(C)OC(=O)CN(CCN(CC(=O)OC(C)C)Cc1ccccc1O)Cc1ccccc1O ZINC000028239486 563058592 /nfs/dbraw/zinc/05/85/92/563058592.db2.gz HTXAANQZMNIXRA-UHFFFAOYSA-N 0 0 472.582 3.305 1 10 JGCFRN O=C1c2ccccc2C(=O)c2c3nc(-c4ccc(OCCCn5cnnn5)cc4)[nH]c3ccc21 ZINC000028643758 563073088 /nfs/dbraw/zinc/07/30/88/563073088.db2.gz VYXKUQDULAJJKV-UHFFFAOYSA-N 0 0 450.458 3.461 1 10 JGCFRN COc1cc2c3c(n(CCCN4CCSCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000035064631 563118643 /nfs/dbraw/zinc/11/86/43/563118643.db2.gz WXILFLQKTZOHLZ-UHFFFAOYSA-N 0 0 494.569 3.398 1 10 JGCFRN COc1cc2c3c(n(CCCn4cccn4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000035064622 563118647 /nfs/dbraw/zinc/11/86/47/563118647.db2.gz DMPDXMNLPKWCHZ-UHFFFAOYSA-N 0 0 459.458 3.246 1 10 JGCFRN COc1c(O)c(O)c(CO)c([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)cc3)O2)c1Cc1cc[nH]c1 ZINC000085596384 291497891 /nfs/dbraw/zinc/49/78/91/291497891.db2.gz HECDUMNCSUIDJR-DXIQSLLYSA-N 0 0 468.526 3.223 1 10 biogenic,in-vitro JGCFRN NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000015936239 563012118 /nfs/dbraw/zinc/01/21/18/563012118.db2.gz JBZKDAHUCOHKKE-QFIPXVFZSA-N 0 0 491.523 3.407 3 10 JGCFRN Cc1cc([C@@H](c2nnnn2Cc2ccccc2)N2CCOCC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000019567555 563015035 /nfs/dbraw/zinc/01/50/35/563015035.db2.gz CGBHIWZGKPBSGH-VWLOTQADSA-N 0 0 472.549 3.279 3 10 JGCFRN COc1c(C)c(C)c2c(c1C)CC[C@](C)(C(=O)N1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2 ZINC000028566829 563069788 /nfs/dbraw/zinc/06/97/88/563069788.db2.gz LDBMBQPIRQLFAR-SASRDABRSA-N 0 0 494.588 3.500 1 10 JGCFRN CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)NCCCO)c2)cc1 ZINC000031871890 563108754 /nfs/dbraw/zinc/10/87/54/563108754.db2.gz MGGVELXUGLBXKY-BWAHOGKJSA-N 0 0 486.572 3.274 1 10 JGCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ncccn2)cc1 ZINC000035971987 563121501 /nfs/dbraw/zinc/12/15/01/563121501.db2.gz PRBOKTWMOPONGJ-CALCHBBNSA-N 0 0 453.568 3.140 1 10 JGCFRN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1)c1cc(O)c(O)c(O)c1 ZINC000043011113 563164122 /nfs/dbraw/zinc/16/41/22/563164122.db2.gz CBWDECVEICKCIF-UHFFFAOYSA-N 0 0 454.382 3.274 1 10 JGCFRN O=C(CN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN3CCCCC3)ccc1C2=O ZINC000045498619 563196297 /nfs/dbraw/zinc/19/62/97/563196297.db2.gz IOHQNFPYEZQWLH-UHFFFAOYSA-N 0 0 488.588 3.311 1 10 in-vivo JGCFRN CCOC(=O)CCCn1cc(/C=C2/c3cc(S(N)(=O)=O)ccc3NC2=O)c2cc(OC)ccc21 ZINC000013538975 562972994 /nfs/dbraw/zinc/97/29/94/562972994.db2.gz ILCSJYYZYFCEJZ-JAIQZWGSSA-N 0 0 483.546 3.133 1 10 JGCFRN O=C1c2ccccc2C(=O)c2c(NCCN3CCCCC3)nnc(NCCN3CCCCC3)c21 ZINC000027624939 563047323 /nfs/dbraw/zinc/04/73/23/563047323.db2.gz COEWIDPXIDEKBB-UHFFFAOYSA-N 0 0 462.598 3.048 1 10 JGCFRN COc1ccc(N(Cc2ncc[nH]2)[C@H]2c3cc([N+](=O)[O-])ccc3O[C@](C)(C(OC)OC)[C@@H]2O)cc1 ZINC000029400173 563102455 /nfs/dbraw/zinc/10/24/55/563102455.db2.gz VORVYVDTNDCKLK-ZDXQCDESSA-N 0 0 484.509 3.205 1 10 JGCFRN