smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000001202939 520798604 /nfs/dbraw/zinc/79/86/04/520798604.db2.gz QYBKDXZLMNCKQN-RIYZIHGNSA-N 0 2 463.273 4.442 50 10 JICALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cccn1-c1ccc(Br)cc1 ZINC000000693759 553759553 /nfs/dbraw/zinc/75/95/53/553759553.db2.gz VNRKWQPMBDITBG-FOWTUZBSSA-N 0 2 454.255 4.045 50 10 JICALN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc(Cl)cc4)c3)C2=O)cc1 ZINC000006579922 554554338 /nfs/dbraw/zinc/55/43/38/554554338.db2.gz XHAOSTWRFVZKSV-HMAPJEAMSA-N 0 2 490.899 4.372 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc5ncccc5c4)c3C)C2=O)cc1 ZINC000008450460 554596425 /nfs/dbraw/zinc/59/64/25/554596425.db2.gz IJKNNMOYPFGRDC-HZHRSRAPSA-N 0 2 466.497 4.317 50 10 JICALN COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4C)C3=O)c2C)cc1 ZINC000009265225 555040840 /nfs/dbraw/zinc/04/08/40/555040840.db2.gz NGFVPBNNIHZPMR-HMAPJEAMSA-N 0 2 471.513 4.164 50 10 JICALN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)o1 ZINC000013546642 555489995 /nfs/dbraw/zinc/48/99/95/555489995.db2.gz BZDITCDJMDQMLD-BOPFTXTBSA-N 0 2 481.848 4.492 50 10 JICALN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000013571096 555509627 /nfs/dbraw/zinc/50/96/27/555509627.db2.gz FWIOEGMYKBBJMU-WOJGMQOQSA-N 0 2 451.822 4.483 50 10 JICALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000015219201 555884789 /nfs/dbraw/zinc/88/47/89/555884789.db2.gz GBCIPMIVMIAZCM-QNGOZBTKSA-N 0 2 458.971 4.233 50 10 JICALN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21 ZINC000015745786 555984009 /nfs/dbraw/zinc/98/40/09/555984009.db2.gz DCFXAUVTMZPAGW-LICLKQGHSA-N 0 2 496.317 4.392 50 10 JICALN COc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Cl)c1OC(C)C ZINC000015746100 555984350 /nfs/dbraw/zinc/98/43/50/555984350.db2.gz WNKKAWNXTFCIDB-NVNXTCNLSA-N 0 2 465.731 4.360 50 10 JICALN COc1cc(NS(=O)(=O)c2cccc3nsnc32)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000015863386 556037779 /nfs/dbraw/zinc/03/77/79/556037779.db2.gz DIFKZCLBMURGJY-UHFFFAOYSA-N 0 2 497.583 4.363 50 10 JICALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000027501329 556282145 /nfs/dbraw/zinc/28/21/45/556282145.db2.gz JBWXSRGHVMUZQI-WZUFQYTHSA-N 0 2 457.067 4.126 50 10 JICALN O=C1OCc2ccc(-c3ccc(/C=C4\C(=O)NN(c5ccc(Cl)c(Cl)c5)C4=O)o3)cc21 ZINC000027527405 556287672 /nfs/dbraw/zinc/28/76/72/556287672.db2.gz RSXIHKRPDWZYHF-CXUHLZMHSA-N 0 2 455.253 4.385 50 10 JICALN COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222140 569739218 /nfs/dbraw/zinc/73/92/18/569739218.db2.gz DTALCBUVKSAGEB-MRXNPFEDSA-N 0 2 490.464 4.043 50 10 biogenic JICALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](C2=Cc3ccccc3OC2)CC(=O)O1 ZINC000096221844 569739271 /nfs/dbraw/zinc/73/92/71/569739271.db2.gz OVTMIOSDCAPCSN-MRXNPFEDSA-N 0 2 470.433 4.446 50 10 biogenic JICALN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000245312008 570063744 /nfs/dbraw/zinc/06/37/44/570063744.db2.gz RQHRUNVIBHBZCX-YIPGRGJBSA-N 0 2 482.511 4.397 50 10 JICALN CCOC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000001214844 194072473 /nfs/dbraw/zinc/07/24/73/194072473.db2.gz NKAZYRKOIUBXMQ-WOJGMQOQSA-N 0 2 451.866 4.365 50 10 JICALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(Br)c3)C2=O)c1 ZINC000009892563 195016353 /nfs/dbraw/zinc/01/63/53/195016353.db2.gz CGDGCGQLILWYPY-AWNIVKPZSA-N 0 2 494.139 4.200 50 10 JICALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccccc1OCc1ccc(Br)cc1 ZINC000001182325 527048261 /nfs/dbraw/zinc/04/82/61/527048261.db2.gz UZZYXIJGYPZHMV-DEDYPNTBSA-N 0 2 493.313 4.400 50 10 JICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000006997633 554563148 /nfs/dbraw/zinc/56/31/48/554563148.db2.gz IYOYAAPEUKIOPP-GDNBJRDFSA-N 0 2 455.785 4.314 50 10 JICALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000008990083 554851789 /nfs/dbraw/zinc/85/17/89/554851789.db2.gz MPKHXZSVLKLQBB-XKZIYDEJSA-N 0 2 458.474 4.286 50 10 JICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)cc1 ZINC000009347966 555114119 /nfs/dbraw/zinc/11/41/19/555114119.db2.gz CQDNKXWOAPBRGG-MOSHPQCFSA-N 0 2 461.430 4.228 50 10 JICALN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4)C3=O)c2C)cc1 ZINC000013616250 555536275 /nfs/dbraw/zinc/53/62/75/555536275.db2.gz SUCCNTKEYKIMCO-HZHRSRAPSA-N 0 2 471.513 4.246 50 10 JICALN CCCN1CCCc2cc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)ccc21 ZINC000013815378 555629071 /nfs/dbraw/zinc/62/90/71/555629071.db2.gz DHGLIDQHGHGCOF-XMHGGMMESA-N 0 2 468.351 4.483 50 10 JICALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000018021093 556277245 /nfs/dbraw/zinc/27/72/45/556277245.db2.gz LHBFCERPQKIWCE-PCJMVEANSA-N 0 2 483.347 4.002 50 10 JICALN O=C1C[C@H](c2coc3ccccc3c2=O)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096113913 569733011 /nfs/dbraw/zinc/73/30/11/569733011.db2.gz FAGYRKURRITTCW-OAHLLOKOSA-N 0 2 468.417 4.419 50 10 biogenic JICALN COc1ccc2occ([C@@H]3CC(=O)Oc4c(O)c(=O)c5c(O)cc(-c6ccccc6)oc-5c43)c(=O)c2c1 ZINC000096114276 569733329 /nfs/dbraw/zinc/73/33/29/569733329.db2.gz MUYHCGYDOWMTBU-HNNXBMFYSA-N 0 2 498.443 4.427 50 10 biogenic JICALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=CC1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000100503462 569762906 /nfs/dbraw/zinc/76/29/06/569762906.db2.gz OAADZQXMONRPBQ-JWGURIENSA-N 0 2 482.606 4.205 50 10 JICALN O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)Nc1ccccc1 ZINC000001211818 194071480 /nfs/dbraw/zinc/07/14/80/194071480.db2.gz GOFVJJKQFLBKSM-ZHZULCJRSA-N 0 2 482.471 4.086 50 10 JICALN O=C1C(=CC=Cc2ccccc2)SC(=S)N1c1cc(O)n(-c2ccc(Cl)cc2)c1O ZINC000001304571 194082853 /nfs/dbraw/zinc/08/28/53/194082853.db2.gz RTDWXGYNXSCJAC-UCCYEOCQSA-N 0 2 454.960 4.430 50 10 JICALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000016160777 520894296 /nfs/dbraw/zinc/89/42/96/520894296.db2.gz UOCCPSIYQWVIGQ-PDGQHHTCSA-N 0 2 473.967 4.316 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C)cc3OC)C2=O)cc1 ZINC000002260263 554121467 /nfs/dbraw/zinc/12/14/67/554121467.db2.gz FOSFQBFDRQDPDZ-OQKWZONESA-N 0 2 473.529 4.317 50 10 JICALN COc1cc(Br)cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c1O ZINC000002305113 554141561 /nfs/dbraw/zinc/14/15/61/554141561.db2.gz FWUIJYCOXMTLAD-CXUHLZMHSA-N 0 2 459.296 4.158 50 10 JICALN COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000009016142 554866441 /nfs/dbraw/zinc/86/64/41/554866441.db2.gz RQHRUNVIBHBZCX-GFQWBHFJSA-N 0 2 482.511 4.397 50 10 JICALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC ZINC000009042048 554869203 /nfs/dbraw/zinc/86/92/03/554869203.db2.gz VMLHIYCJVHAMSL-VGOFMYFVSA-N 0 2 450.369 4.238 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CCCN4Cc3ccccc3)C2=O)cc1 ZINC000009111455 554898801 /nfs/dbraw/zinc/89/88/01/554898801.db2.gz QYSCAORAIQFYCW-JJIBRWJFSA-N 0 2 467.525 4.314 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3F)C2=O)cc1Cl ZINC000013660470 555556279 /nfs/dbraw/zinc/55/62/79/555556279.db2.gz HWHYGQIJKOFOHO-BOPFTXTBSA-N 0 2 453.857 4.004 50 10 JICALN COc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1OC ZINC000019974545 555576329 /nfs/dbraw/zinc/57/63/29/555576329.db2.gz MFWQALQKBHDQBH-UHFFFAOYSA-N 0 2 455.355 4.391 50 10 JICALN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(CC)cc4)C3=O)o2)cc1 ZINC000013689324 555582890 /nfs/dbraw/zinc/58/28/90/555582890.db2.gz VFLNZRWRKVCUNK-QNGOZBTKSA-N 0 2 458.470 4.352 50 10 JICALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013773612 555615281 /nfs/dbraw/zinc/61/52/81/555615281.db2.gz PEAXRAADWHSNCY-UYRXBGFRSA-N 0 2 499.454 4.137 50 10 JICALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1Cl ZINC000013894390 555642149 /nfs/dbraw/zinc/64/21/49/555642149.db2.gz RTTQPVPZDAMDPG-XDJHFCHBSA-N 0 2 479.876 4.167 50 10 JICALN COc1cc(/C=C2/C(=O)NN(c3cccc(F)c3)C2=O)cc(Br)c1OCC(C)C ZINC000016575321 556144725 /nfs/dbraw/zinc/14/47/25/556144725.db2.gz SXYPKRRNYINSQT-APSNUPSMSA-N 0 2 463.303 4.093 50 10 JICALN CCOc1cc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC ZINC000027550004 556296146 /nfs/dbraw/zinc/29/61/46/556296146.db2.gz KAQZSSSXUHLUDS-NVNXTCNLSA-N 0 2 465.731 4.361 50 10 JICALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc32)CC1 ZINC000019790401 556370264 /nfs/dbraw/zinc/37/02/64/556370264.db2.gz BURYBRNMKSRZSM-UHFFFAOYSA-N 0 2 462.468 4.331 50 10 JICALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2coc3ccccc3c2=O)CC(=O)O1 ZINC000096116099 569735099 /nfs/dbraw/zinc/73/50/99/569735099.db2.gz RTYGDKSOTNTLHR-AWEZNQCLSA-N 0 2 484.416 4.124 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccc3ncccc3c1)CC(=O)O2 ZINC000096221513 569738969 /nfs/dbraw/zinc/73/89/69/569738969.db2.gz PILDSYOCEYZKTN-HNNXBMFYSA-N 0 2 483.432 4.272 50 10 biogenic JICALN O=C1C[C@@H](c2ccc3ncccc3c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221513 569738970 /nfs/dbraw/zinc/73/89/70/569738970.db2.gz PILDSYOCEYZKTN-HNNXBMFYSA-N 0 2 483.432 4.272 50 10 biogenic JICALN O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096115514 129968246 /nfs/dbraw/zinc/96/82/46/129968246.db2.gz SYFWJDDMJBREQK-OAHLLOKOSA-N 0 2 458.422 4.083 50 10 biogenic JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(I)cc3)C2=O)cc1 ZINC000001151113 524926814 /nfs/dbraw/zinc/92/68/14/524926814.db2.gz WXTDUKQOQLMHQN-CPNJWEJPSA-N 0 2 497.292 4.057 50 10 JICALN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000016427937 527055872 /nfs/dbraw/zinc/05/58/72/527055872.db2.gz MVQFJQDGKRYSEU-VZUCSPMQSA-N 0 2 472.147 4.293 50 10 JICALN O=C(Oc1cccc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)c1)c1cccs1 ZINC000000666900 553743113 /nfs/dbraw/zinc/74/31/13/553743113.db2.gz PEUYAYRUHCXDPX-BOPFTXTBSA-N 0 2 469.316 4.191 50 10 JICALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc([N+](=O)[O-])c1O ZINC000001178065 553926993 /nfs/dbraw/zinc/92/69/93/553926993.db2.gz RZMZHPPEZHADQE-WZUFQYTHSA-N 0 2 499.785 4.038 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(C)cc3)C2=O)cc1Cl ZINC000002215752 554097909 /nfs/dbraw/zinc/09/79/09/554097909.db2.gz DZDKVMPYFSXVPX-ZHZULCJRSA-N 0 2 479.920 4.204 50 10 JICALN CCOC(=O)C(=C(C)O)c1c2occ(C(=O)c3ccc(C)cc3)c2c(O)c(O)c1Br ZINC000002403994 554187457 /nfs/dbraw/zinc/18/74/57/554187457.db2.gz UYUXWHJPWJUMJI-AWEZNQCLSA-N 0 2 475.291 4.382 50 10 aggregator JICALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1C ZINC000008857545 554754102 /nfs/dbraw/zinc/75/41/02/554754102.db2.gz RDQKEXWQXUZHRE-LJQANCHMSA-N 0 2 487.496 4.285 50 10 JICALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1C ZINC000008857545 554754105 /nfs/dbraw/zinc/75/41/05/554754105.db2.gz RDQKEXWQXUZHRE-LJQANCHMSA-N 0 2 487.496 4.285 50 10 JICALN COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(=C(O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000009273106 555045353 /nfs/dbraw/zinc/04/53/53/555045353.db2.gz BRUAMEXMFBBSCU-PSELDJGJSA-N 0 2 470.550 4.319 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000009310938 555087307 /nfs/dbraw/zinc/08/73/07/555087307.db2.gz ZOSLZJLBOQUSSH-WJDWOHSUSA-N 0 2 451.822 4.483 50 10 JICALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000009311597 555088139 /nfs/dbraw/zinc/08/81/39/555088139.db2.gz PMTMACIICSWRIZ-NYYWCZLTSA-N 0 2 456.079 4.128 50 10 JICALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C1=O ZINC000009427899 555193237 /nfs/dbraw/zinc/19/32/37/555193237.db2.gz ABXNGQDKIIXPGT-QNGOZBTKSA-N 0 2 451.482 4.365 50 10 JICALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000013548427 555490244 /nfs/dbraw/zinc/49/02/44/555490244.db2.gz INEVCCUQJDEUCE-WOJGMQOQSA-N 0 2 464.821 4.102 50 10 JICALN Cc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000013943127 555654444 /nfs/dbraw/zinc/65/44/44/555654444.db2.gz LKNUJRHMEYTEIH-ULJHMMPZSA-N 0 2 456.498 4.428 50 10 JICALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Cl)c1O ZINC000022147469 555881827 /nfs/dbraw/zinc/88/18/27/555881827.db2.gz DBHMYUIFDRXNEI-NTUHNPAUSA-N 0 2 479.714 4.182 50 10 JICALN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O ZINC000083327356 569708710 /nfs/dbraw/zinc/70/87/10/569708710.db2.gz NPWDBFMYLLMPMX-LFYBBSHMSA-N 0 2 472.520 4.032 50 10 JICALN COc1cc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc(OC)c1OC ZINC000096115586 569734518 /nfs/dbraw/zinc/73/45/18/569734518.db2.gz CKLCLOBIRGAOTC-HNNXBMFYSA-N 0 2 490.464 4.338 50 10 biogenic JICALN COC(=O)C[C@@H]1c2c(nc3sccn32)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096220950 569738632 /nfs/dbraw/zinc/73/86/32/569738632.db2.gz OTOKYHPOJGLBIC-NSHDSACASA-N 0 2 492.465 4.087 50 10 biogenic JICALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1Cl ZINC000096221547 569739130 /nfs/dbraw/zinc/73/91/30/569739130.db2.gz BFCZKRFEAKKDAU-LBPRGKRZSA-N 0 2 496.855 4.385 50 10 biogenic JICALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1Cl ZINC000096221547 569739131 /nfs/dbraw/zinc/73/91/31/569739131.db2.gz BFCZKRFEAKKDAU-LBPRGKRZSA-N 0 2 496.855 4.385 50 10 biogenic JICALN O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221814 569739256 /nfs/dbraw/zinc/73/92/56/569739256.db2.gz IPIUIUDSXCLDIN-JTQLQIEISA-N 0 2 486.354 4.141 50 10 biogenic JICALN COc1cccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)c3ccccc32)c1 ZINC000001093735 194022833 /nfs/dbraw/zinc/02/28/33/194022833.db2.gz IEISXOWVOJUFJA-JLPGSUDCSA-N 0 2 481.508 4.395 50 10 biogenic JICALN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)cc(Br)c2O)[NH2+]1 ZINC000001831407 194148251 /nfs/dbraw/zinc/14/82/51/194148251.db2.gz IMRBQGSREDBCOA-GOEBONIOSA-N 0 2 466.129 4.087 50 10 biogenic JICALN CCOc1ccc(Br)cc1/C=C1\C(=O)NN(c2ccc(Br)cc2)C1=O ZINC000003038705 194214714 /nfs/dbraw/zinc/21/47/14/194214714.db2.gz UXPRVEXODJNGMH-XNTDXEJSSA-N 0 2 466.129 4.072 50 10 JICALN CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000036094401 523874254 /nfs/dbraw/zinc/87/42/54/523874254.db2.gz YIPZIGIXNVQXOI-WQRHYEAKSA-N 0 2 457.533 4.093 50 10 JICALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000006214564 554520098 /nfs/dbraw/zinc/52/00/98/554520098.db2.gz KWXYJTMBWYPVLM-INIZCTEOSA-N 0 2 479.860 4.013 50 10 JICALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000006214564 554520101 /nfs/dbraw/zinc/52/01/01/554520101.db2.gz KWXYJTMBWYPVLM-INIZCTEOSA-N 0 2 479.860 4.013 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cc(C)cc(C)c3)C2=O)cc1 ZINC000009165349 554951081 /nfs/dbraw/zinc/95/10/81/554951081.db2.gz VHGZBHCSTHZFGU-JJIBRWJFSA-N 0 2 457.530 4.413 50 10 JICALN Cc1ccc(NC(=O)Cn2cc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000009260030 555034308 /nfs/dbraw/zinc/03/43/08/555034308.db2.gz HPZAZQUFOIPSMZ-OEAKJJBVSA-N 0 2 496.498 4.394 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccc(F)cc3)C2=O)cc1Cl ZINC000009428717 555194431 /nfs/dbraw/zinc/19/44/31/555194431.db2.gz BNQPSSLFEIVNEV-WQRHYEAKSA-N 0 2 453.857 4.004 50 10 JICALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000009660281 555364023 /nfs/dbraw/zinc/36/40/23/555364023.db2.gz OAKWKRDLXKOETK-KQWNVCNZSA-N 0 2 486.524 4.436 50 10 JICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000009730910 555467000 /nfs/dbraw/zinc/46/70/00/555467000.db2.gz QJPWTVWQSCXUCI-JWGURIENSA-N 0 2 487.468 4.027 50 10 JICALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000015277547 555893196 /nfs/dbraw/zinc/89/31/96/555893196.db2.gz ZOZMIIGYXSSJBB-JFNLIGNMSA-N 0 2 477.344 4.019 50 10 JICALN O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096113912 569733068 /nfs/dbraw/zinc/73/30/68/569733068.db2.gz FAGYRKURRITTCW-HNNXBMFYSA-N 0 2 468.417 4.419 50 10 biogenic JICALN COc1cc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc2c1OCO2 ZINC000096114039 569733140 /nfs/dbraw/zinc/73/31/40/569733140.db2.gz CIFXJZXSCLYNOF-CQSZACIVSA-N 0 2 474.421 4.050 50 10 biogenic JICALN CCOC(=O)c1c(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)sc2c1CCCC2 ZINC000101357749 569794197 /nfs/dbraw/zinc/79/41/97/569794197.db2.gz QQPAHRQOBFIBGC-RVDMUPIBSA-N 0 2 473.938 4.036 50 10 JICALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1O ZINC000001116599 194030314 /nfs/dbraw/zinc/03/03/14/194030314.db2.gz GJEDICZMXKTCFG-MLPAPPSSSA-N 0 2 479.714 4.182 50 10 JICALN CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(C[NH+]2CCN(CCO)CC2)c1[O-] ZINC000001322508 194085231 /nfs/dbraw/zinc/08/52/31/194085231.db2.gz VZGWRKGTIAWJAS-UHFFFAOYSA-N 0 2 493.629 4.146 50 10 biogenic JICALN CN(C)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)o1 ZINC000012631540 195063874 /nfs/dbraw/zinc/06/38/74/195063874.db2.gz DJAPXYCNFWSGKB-WSDLNYQXSA-N 0 2 459.546 4.480 50 10 JICALN CCCc1cc(Sc2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2)n2ncnc2n1 ZINC000033276034 521386234 /nfs/dbraw/zinc/38/62/34/521386234.db2.gz GGDSVIUYFHZOIN-UHFFFAOYSA-N 0 2 483.604 4.034 50 10 JICALN COC(=O)c1c(C)sc(C(C(=O)c2ccccc2)c2sc(C)c(C(=O)OC)c2O)c1O ZINC000012372125 521756715 /nfs/dbraw/zinc/75/67/15/521756715.db2.gz IUOWHTCSZQOMAP-UHFFFAOYSA-N 0 2 460.529 4.426 50 10 JICALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1C ZINC000002483502 554226100 /nfs/dbraw/zinc/22/61/00/554226100.db2.gz RDQKEXWQXUZHRE-IBGZPJMESA-N 0 2 487.496 4.285 50 10 JICALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1C ZINC000002483502 554226102 /nfs/dbraw/zinc/22/61/02/554226102.db2.gz RDQKEXWQXUZHRE-IBGZPJMESA-N 0 2 487.496 4.285 50 10 JICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000006508340 554548180 /nfs/dbraw/zinc/54/81/80/554548180.db2.gz BLHBGYNHACZPKQ-JCMHNJIXSA-N 0 2 472.497 4.339 50 10 JICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)c1 ZINC000008997420 554858963 /nfs/dbraw/zinc/85/89/63/554858963.db2.gz QYZPCBLVJLOODE-HZHRSRAPSA-N 0 2 478.508 4.459 50 10 JICALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc(OCCOc2ccccc2)c1 ZINC000009144687 554936304 /nfs/dbraw/zinc/93/63/04/554936304.db2.gz QWGUAGXAUUGMCK-CJLVFECKSA-N 0 2 462.889 4.464 50 10 JICALN CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)cc(Cl)c3O)C(=O)NC2=S)cc1 ZINC000009295823 555072087 /nfs/dbraw/zinc/07/20/87/555072087.db2.gz OOTOZDHTRZGYDX-RIYZIHGNSA-N 0 2 481.755 4.038 50 10 JICALN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000013546437 555489964 /nfs/dbraw/zinc/48/99/64/555489964.db2.gz WMNJRHLDBMFWRL-BOPFTXTBSA-N 0 2 467.821 4.183 50 10 JICALN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)o1 ZINC000013616179 555536291 /nfs/dbraw/zinc/53/62/91/555536291.db2.gz XUWQPKGYVURSOD-XDHOZWIPSA-N 0 2 461.430 4.147 50 10 JICALN COc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000022215567 555885171 /nfs/dbraw/zinc/88/51/71/555885171.db2.gz UOWNIPBTIKTRAT-FOWTUZBSSA-N 0 2 456.285 4.459 50 10 JICALN COc1cc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)cc(Cl)c1OC(C)C ZINC000015746077 555984377 /nfs/dbraw/zinc/98/43/77/555984377.db2.gz BKIMCYRXKJLGQQ-CHHVJCJISA-N 0 2 465.731 4.360 50 10 JICALN O=C(Oc1cccc(/C=C2/C(=O)NN(c3cccc(C(F)(F)F)c3)C2=O)c1)c1cccs1 ZINC000015945300 556081195 /nfs/dbraw/zinc/08/11/95/556081195.db2.gz HQHFTXJZLVRYFO-BOPFTXTBSA-N 0 2 458.417 4.448 50 10 JICALN CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)c(CN3CCOCC3)c21 ZINC000019830915 556397938 /nfs/dbraw/zinc/39/79/38/556397938.db2.gz HGAKTHVSBICUOU-UHFFFAOYSA-N 0 2 473.367 4.416 50 10 JICALN COC(=O)C[C@@H](c1ccc(C)c(C)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116073 569735140 /nfs/dbraw/zinc/73/51/40/569735140.db2.gz JOTMPZRXLUQWOA-INIZCTEOSA-N 0 2 492.480 4.300 50 10 biogenic JICALN COC(=O)C[C@@H](c1cc(OC)cc(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222883 569739852 /nfs/dbraw/zinc/73/98/52/569739852.db2.gz HVVDJPMXDVRCIL-SFHVURJKSA-N 0 2 492.480 4.289 50 10 biogenic JICALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000248158973 570075735 /nfs/dbraw/zinc/07/57/35/570075735.db2.gz FNMUJZMCLRXZHS-RGKFVRLKSA-N 0 2 491.371 4.014 50 10 JICALN COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1OC ZINC000001199445 523219817 /nfs/dbraw/zinc/21/98/17/523219817.db2.gz WSCPBXOSYNXVDD-LDADJPATSA-N 0 2 466.490 4.051 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(=O)c4cccc(OC)c4)cc3)C2=O)cc1 ZINC000016247182 523962652 /nfs/dbraw/zinc/96/26/52/523962652.db2.gz MFXIVGAKYHPQDF-HAHDFKILSA-N 0 2 470.481 4.143 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Br)c3)C2=O)cc1Cl ZINC000016225912 524927704 /nfs/dbraw/zinc/92/77/04/524927704.db2.gz BCDFGPXOOWLOFN-WCIBSUBMSA-N 0 2 470.106 4.436 50 10 JICALN Cc1ccc(N2CCN(C3=NC(=O)/C(=C\c4ccc(O)c([N+](=O)[O-])c4)S3)CC2)cc1Cl ZINC000036218346 524962517 /nfs/dbraw/zinc/96/25/17/524962517.db2.gz AUWSOYHMVGJKHY-YBFXNURJSA-N 0 2 458.927 4.055 50 10 JICALN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000043727081 525510412 /nfs/dbraw/zinc/51/04/12/525510412.db2.gz RQHRUNVIBHBZCX-QPPCPWFDSA-N 0 2 482.511 4.397 50 10 JICALN Cc1oc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c(=O)c1Oc1ccccc1Br ZINC000020412355 526779401 /nfs/dbraw/zinc/77/94/01/526779401.db2.gz DLGYDYZESYNAJC-UHFFFAOYSA-N 0 2 459.340 4.109 50 10 JICALN Cc1oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c(=O)c1Oc1ccccc1Br ZINC000020412355 526779404 /nfs/dbraw/zinc/77/94/04/526779404.db2.gz DLGYDYZESYNAJC-UHFFFAOYSA-N 0 2 459.340 4.109 50 10 JICALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1cccn1-c1ccc(Br)cc1 ZINC000002979448 554416891 /nfs/dbraw/zinc/41/68/91/554416891.db2.gz POHUFQRPWREKFE-LDADJPATSA-N 0 2 454.255 4.045 50 10 JICALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 ZINC000008398765 554573698 /nfs/dbraw/zinc/57/36/98/554573698.db2.gz TZAODOPCZDUXDZ-OEAKJJBVSA-N 0 2 451.482 4.365 50 10 JICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCCOc4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1 ZINC000009057111 554876315 /nfs/dbraw/zinc/87/63/15/554876315.db2.gz LKSYYEMDAMMJDW-KQWNVCNZSA-N 0 2 487.468 4.027 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cccc(C)c3)C2=O)cc1Cl ZINC000009168351 554952406 /nfs/dbraw/zinc/95/24/06/554952406.db2.gz DABGMSKYJVAQHZ-XSFVSMFZSA-N 0 2 479.920 4.204 50 10 JICALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 ZINC000009185701 554958317 /nfs/dbraw/zinc/95/83/17/554958317.db2.gz TTWLDNSWJCOLDR-HMAPJEAMSA-N 0 2 481.508 4.373 50 10 JICALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1cccn1-c1ccc(Br)cc1 ZINC000009310205 555085841 /nfs/dbraw/zinc/08/58/41/555085841.db2.gz VNRKWQPMBDITBG-VBKFSLOCSA-N 0 2 454.255 4.045 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009327511 555097874 /nfs/dbraw/zinc/09/78/74/555097874.db2.gz OHPUEWGXKRYVOL-HAHDFKILSA-N 0 2 451.482 4.365 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)cc1Cl ZINC000009428727 555194522 /nfs/dbraw/zinc/19/45/22/555194522.db2.gz OQLODXOJLVDHGH-BOPFTXTBSA-N 0 2 451.822 4.483 50 10 JICALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000013893128 555641161 /nfs/dbraw/zinc/64/11/61/555641161.db2.gz AFSCFKDVYVDACT-KQWNVCNZSA-N 0 2 486.524 4.436 50 10 JICALN COc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2cccc(Br)c2)C1=O ZINC000015013071 555854710 /nfs/dbraw/zinc/85/47/10/555854710.db2.gz ADEUYOLVESYYHF-PDGQHHTCSA-N 0 2 451.276 4.277 50 10 JICALN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000022228761 555887604 /nfs/dbraw/zinc/88/76/04/555887604.db2.gz CVANRVMWPYRJAG-XDHOZWIPSA-N 0 2 471.560 4.483 50 10 JICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCCC4)c4ccccc34)C2=O)c1C ZINC000027549119 556295871 /nfs/dbraw/zinc/29/58/71/556295871.db2.gz HTKXHDLJTNSOQA-KGENOOAVSA-N 0 2 470.529 4.387 50 10 JICALN COc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)cc1 ZINC000019789764 556369983 /nfs/dbraw/zinc/36/99/83/556369983.db2.gz SLZPPYIFSVHUQP-UHFFFAOYSA-N 0 2 451.397 4.151 50 10 biogenic JICALN COc1ccc2occ([C@H]3CC(=O)Oc4c(O)c(=O)c5c(O)cc(-c6ccccc6)oc-5c43)c(=O)c2c1 ZINC000096114277 569733314 /nfs/dbraw/zinc/73/33/14/569733314.db2.gz MUYHCGYDOWMTBU-OAHLLOKOSA-N 0 2 498.443 4.427 50 10 biogenic JICALN COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OC ZINC000096115987 569734835 /nfs/dbraw/zinc/73/48/35/569734835.db2.gz UDZUGYBUAQIGPE-OAHLLOKOSA-N 0 2 460.438 4.329 50 10 biogenic JICALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1Cl ZINC000096221548 569739099 /nfs/dbraw/zinc/73/90/99/569739099.db2.gz BFCZKRFEAKKDAU-GFCCVEGCSA-N 0 2 496.855 4.385 50 10 biogenic JICALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1Cl ZINC000096221548 569739101 /nfs/dbraw/zinc/73/91/01/569739101.db2.gz BFCZKRFEAKKDAU-GFCCVEGCSA-N 0 2 496.855 4.385 50 10 biogenic JICALN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000100535700 569764077 /nfs/dbraw/zinc/76/40/77/569764077.db2.gz LMBWMODVQSVIHJ-LDADJPATSA-N 0 2 473.967 4.316 50 10 JICALN COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000110454987 569860839 /nfs/dbraw/zinc/86/08/39/569860839.db2.gz NWJLXYKAYZWAEE-LTGZKZEYSA-N 0 2 462.531 4.215 50 10 JICALN COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000110454987 569860840 /nfs/dbraw/zinc/86/08/40/569860840.db2.gz NWJLXYKAYZWAEE-LTGZKZEYSA-N 0 2 462.531 4.215 50 10 JICALN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 ZINC000001000473 194000939 /nfs/dbraw/zinc/00/09/39/194000939.db2.gz MRIZTZSLVFFPTN-QGOAFFKASA-N 0 2 456.340 4.270 50 10 JICALN O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001146489 194048061 /nfs/dbraw/zinc/04/80/61/194048061.db2.gz XVVUUYCPHOTICT-BOPFTXTBSA-N 0 2 454.236 4.079 50 10 JICALN CCC(=O)NCCc1c(C=C2C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)[nH]c2ccccc21 ZINC000001323540 194085131 /nfs/dbraw/zinc/08/51/31/194085131.db2.gz CBDHYGSFYWRVRK-RGEXLXHISA-N 0 2 458.518 4.360 50 10 biogenic JICALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)cc4)c(C(F)(F)F)oc32)CC1 ZINC000020390542 521686617 /nfs/dbraw/zinc/68/66/17/521686617.db2.gz SCQOIQXRJJVQOF-UHFFFAOYSA-N 0 2 462.468 4.331 50 10 JICALN COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1OC ZINC000033149764 523219536 /nfs/dbraw/zinc/21/95/36/523219536.db2.gz WSCPBXOSYNXVDD-PDGQHHTCSA-N 0 2 466.490 4.051 50 10 JICALN O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000015837070 527047835 /nfs/dbraw/zinc/04/78/35/527047835.db2.gz DDZMVXUWRKMTAW-BJMVGYQFSA-N 0 2 456.079 4.128 50 10 JICALN Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccccc3)c(O)c3ccccc23)cc1 ZINC000000825936 553788332 /nfs/dbraw/zinc/78/83/32/553788332.db2.gz CZYIJCOIAUNXRV-UHFFFAOYSA-N 0 2 453.541 4.487 50 10 JICALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21)NCc1ccco1 ZINC000002314317 554144781 /nfs/dbraw/zinc/14/47/81/554144781.db2.gz VNFFFCOHXJRFCF-FYJGNVAPSA-N 0 2 468.469 4.057 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000006645252 554557447 /nfs/dbraw/zinc/55/74/47/554557447.db2.gz GFGCTCXEFPQZLE-WJDWOHSUSA-N 0 2 467.821 4.183 50 10 JICALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O ZINC000008741328 554643670 /nfs/dbraw/zinc/64/36/70/554643670.db2.gz DGEWPTSLIMZZBH-PXLXIMEGSA-N 0 2 478.508 4.459 50 10 JICALN CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2C)cc1 ZINC000008914564 554807591 /nfs/dbraw/zinc/80/75/91/554807591.db2.gz BDDXHHDQEWXEOL-HZHRSRAPSA-N 0 2 487.512 4.150 50 10 JICALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000009310230 555085862 /nfs/dbraw/zinc/08/58/62/555085862.db2.gz UAHIBZLTAKUCLP-LFIBNONCSA-N 0 2 454.236 4.079 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cc(C)cc(C)c3)C2=O)cc1 ZINC000009428114 555193655 /nfs/dbraw/zinc/19/36/55/555193655.db2.gz VHGZBHCSTHZFGU-ULJHMMPZSA-N 0 2 457.530 4.413 50 10 JICALN Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(C)cc3)c(O)c3ncccc23)cc1 ZINC000009546572 555342208 /nfs/dbraw/zinc/34/22/08/555342208.db2.gz OUORSLHMFVZAIB-UHFFFAOYSA-N 0 2 468.556 4.191 50 10 JICALN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000013810087 555625169 /nfs/dbraw/zinc/62/51/69/555625169.db2.gz JOINBOWICHGWPZ-WQRHYEAKSA-N 0 2 457.533 4.229 50 10 JICALN COc1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C)c(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000015723262 555958383 /nfs/dbraw/zinc/95/83/83/555958383.db2.gz JHUDEJXREKGWPI-YVLHZVERSA-N 0 2 453.838 4.287 50 10 JICALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCCOc1ccccc1 ZINC000015723952 555959259 /nfs/dbraw/zinc/95/92/59/555959259.db2.gz ONGOWCDOLNZOMC-PGMHBOJBSA-N 0 2 472.497 4.128 50 10 JICALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)o1 ZINC000027572453 556298917 /nfs/dbraw/zinc/29/89/17/556298917.db2.gz FLJLTULKLNNJAH-HKWRFOASSA-N 0 2 476.464 4.446 50 10 JICALN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000034657453 569640191 /nfs/dbraw/zinc/64/01/91/569640191.db2.gz XQQDQSMMOAWILQ-WRWLIDTKSA-N 0 2 495.619 4.415 50 10 JICALN COc1ccc2occ(-c3c4oc5c(ccc(O)c5O)c4nc4c3c(=O)[nH]n4C(C)C)c(=O)c2c1 ZINC000085878161 569716128 /nfs/dbraw/zinc/71/61/28/569716128.db2.gz HBSZNNLNYZRYJR-UHFFFAOYSA-N 0 2 473.441 4.398 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O2 ZINC000096113837 569732861 /nfs/dbraw/zinc/73/28/61/569732861.db2.gz UTXKRURIKMXQEC-LBPRGKRZSA-N 0 2 466.829 4.377 50 10 biogenic JICALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2ccc(O)c(Cl)c2)CC(=O)O1 ZINC000096113837 569732862 /nfs/dbraw/zinc/73/28/62/569732862.db2.gz UTXKRURIKMXQEC-LBPRGKRZSA-N 0 2 466.829 4.377 50 10 biogenic JICALN COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OC ZINC000096114312 569733498 /nfs/dbraw/zinc/73/34/98/569733498.db2.gz BEBKDZODXNFLFY-AWEZNQCLSA-N 0 2 476.437 4.035 50 10 biogenic JICALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000096115023 569734096 /nfs/dbraw/zinc/73/40/96/569734096.db2.gz XJIPNBGSDAVWMA-CQSZACIVSA-N 0 2 476.437 4.035 50 10 biogenic JICALN COc1cc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc2c1OCCO2 ZINC000096116160 569735172 /nfs/dbraw/zinc/73/51/72/569735172.db2.gz LXLKCPMTQBGDKW-OAHLLOKOSA-N 0 2 488.448 4.092 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccc3ncccc3c1)CC(=O)O2 ZINC000096221515 569739136 /nfs/dbraw/zinc/73/91/36/569739136.db2.gz PILDSYOCEYZKTN-OAHLLOKOSA-N 0 2 483.432 4.272 50 10 biogenic JICALN O=C1C[C@H](c2ccc3ncccc3c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221515 569739137 /nfs/dbraw/zinc/73/91/37/569739137.db2.gz PILDSYOCEYZKTN-OAHLLOKOSA-N 0 2 483.432 4.272 50 10 biogenic JICALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](C2=Cc3ccccc3OC2)CC(=O)O1 ZINC000096221842 569739214 /nfs/dbraw/zinc/73/92/14/569739214.db2.gz OVTMIOSDCAPCSN-INIZCTEOSA-N 0 2 470.433 4.446 50 10 biogenic JICALN O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221781 569739238 /nfs/dbraw/zinc/73/92/38/569739238.db2.gz FSHWPGLDNWQJTB-NSHDSACASA-N 0 2 482.828 4.082 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O2 ZINC000096221781 569739239 /nfs/dbraw/zinc/73/92/39/569739239.db2.gz FSHWPGLDNWQJTB-NSHDSACASA-N 0 2 482.828 4.082 50 10 biogenic JICALN COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222449 569739648 /nfs/dbraw/zinc/73/96/48/569739648.db2.gz HHDAYFGITBRTST-MRXNPFEDSA-N 0 2 492.480 4.289 50 10 biogenic JICALN O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1ccc(N2CCOCC2)o1 ZINC000001321879 194085145 /nfs/dbraw/zinc/08/51/45/194085145.db2.gz HKYQEALLZOKJMH-ZRDIBKRKSA-N 0 2 452.319 4.095 50 10 JICALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCCC2)cc1 ZINC000002970470 194187941 /nfs/dbraw/zinc/18/79/41/194187941.db2.gz YPXWOPOENHNCCF-XMHGGMMESA-N 0 2 454.324 4.106 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OC(=O)c4ccccc4F)c3)C2=O)cc1 ZINC000016247167 523963009 /nfs/dbraw/zinc/96/30/09/523963009.db2.gz JFYMYUUILHVFAG-QNGOZBTKSA-N 0 2 458.445 4.274 50 10 JICALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1O ZINC000006023452 554500211 /nfs/dbraw/zinc/50/02/11/554500211.db2.gz FURXBCWIUCJTPZ-LJQANCHMSA-N 0 2 487.496 4.483 50 10 JICALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1O ZINC000006023452 554500214 /nfs/dbraw/zinc/50/02/14/554500214.db2.gz FURXBCWIUCJTPZ-LJQANCHMSA-N 0 2 487.496 4.483 50 10 JICALN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000009260024 555034362 /nfs/dbraw/zinc/03/43/62/555034362.db2.gz ADVYVLAVBRUMJW-HYARGMPZSA-N 0 2 482.471 4.086 50 10 JICALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CCCN4Cc3ccccc3)C2=O)c1 ZINC000009471603 555254676 /nfs/dbraw/zinc/25/46/76/555254676.db2.gz XVELNLMEGYMYPZ-LFVJCYFKSA-N 0 2 467.525 4.314 50 10 JICALN COc1ccc(C(=O)Oc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2)cc1 ZINC000009720770 555452495 /nfs/dbraw/zinc/45/24/95/555452495.db2.gz XWTGVHRGDGLFMH-STZFKDTASA-N 0 2 476.872 4.234 50 10 JICALN COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)o1 ZINC000013513289 555484248 /nfs/dbraw/zinc/48/42/48/555484248.db2.gz QRELAZPIOQBALA-LDADJPATSA-N 0 2 464.861 4.361 50 10 JICALN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000013575955 555515004 /nfs/dbraw/zinc/51/50/04/555515004.db2.gz GAINBVXCMRKCDX-FYJGNVAPSA-N 0 2 496.980 4.266 50 10 JICALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1 ZINC000013942102 555653047 /nfs/dbraw/zinc/65/30/47/555653047.db2.gz NFSJCGVMVIYDHV-QNGOZBTKSA-N 0 2 492.915 4.473 50 10 JICALN COc1cc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc2c1OCCO2 ZINC000096116159 569735063 /nfs/dbraw/zinc/73/50/63/569735063.db2.gz LXLKCPMTQBGDKW-HNNXBMFYSA-N 0 2 488.448 4.092 50 10 biogenic JICALN Cc1cc(NS(=O)(=O)c2ccccc2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1O ZINC000002503807 554229974 /nfs/dbraw/zinc/22/99/74/554229974.db2.gz FSPFNBUJROBXGR-UHFFFAOYSA-N 0 2 451.953 4.296 50 10 JICALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000007003459 554563191 /nfs/dbraw/zinc/56/31/91/554563191.db2.gz GKPNJUSTIGGLPY-UYRXBGFRSA-N 0 2 477.860 4.494 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000008443210 554592923 /nfs/dbraw/zinc/59/29/23/554592923.db2.gz ILWFMWBDRYVPCZ-LFVJCYFKSA-N 0 2 498.583 4.272 50 10 JICALN Cc1ccccc1N1C(=O)/C(=C\c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C(=O)N=C1S ZINC000008995977 554856595 /nfs/dbraw/zinc/85/65/95/554856595.db2.gz UMBHGEQENQILSI-STZFKDTASA-N 0 2 499.592 4.351 50 10 biogenic JICALN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)o1 ZINC000013552730 555492952 /nfs/dbraw/zinc/49/29/52/555492952.db2.gz BVILNHNOTCLVKE-XDHOZWIPSA-N 0 2 461.430 4.147 50 10 JICALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1O ZINC000015837168 556020936 /nfs/dbraw/zinc/02/09/36/556020936.db2.gz LYQWQOBBGRPLSE-KPKJPENVSA-N 0 2 479.714 4.182 50 10 JICALN C[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000001293805 194081908 /nfs/dbraw/zinc/08/19/08/194081908.db2.gz ABRACPIJFGUVEO-AWEZNQCLSA-N 0 2 489.189 4.101 50 10 JICALN C[N@H+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000001293805 194081910 /nfs/dbraw/zinc/08/19/10/194081910.db2.gz ABRACPIJFGUVEO-AWEZNQCLSA-N 0 2 489.189 4.101 50 10 JICALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000009720771 520621910 /nfs/dbraw/zinc/62/19/10/520621910.db2.gz COXXQGDIEWHETL-STZFKDTASA-N 0 2 488.471 4.418 50 10 JICALN COc1cc(-c2c3cc(O)c(O)cc3oc3cc(=O)c(O)cc2-3)cc(I)c1O ZINC000016247056 521893904 /nfs/dbraw/zinc/89/39/04/521893904.db2.gz FPDLUBKJDRFBHB-UHFFFAOYSA-N 0 2 492.221 4.000 50 10 JICALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1F ZINC000015837048 521945629 /nfs/dbraw/zinc/94/56/29/521945629.db2.gz GOWIOADNQMICOO-ATVHPVEESA-N 0 2 464.424 4.219 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(=O)c4ccc(F)cc4)cc3)C2=O)cc1 ZINC000016247547 523963221 /nfs/dbraw/zinc/96/32/21/523963221.db2.gz RBUFTUGXHDQHGK-JCMHNJIXSA-N 0 2 458.445 4.274 50 10 JICALN Cc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2cccc4nsnc42)n(C)c(=O)n3C)cc1 ZINC000045941124 525669846 /nfs/dbraw/zinc/66/98/46/525669846.db2.gz IBWKHGMFSMKFFO-UHFFFAOYSA-N 0 2 497.627 4.142 50 10 JICALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C\c1cccn1-c1ccc(Br)cc1 ZINC000006456871 554541529 /nfs/dbraw/zinc/54/15/29/554541529.db2.gz POHUFQRPWREKFE-PDGQHHTCSA-N 0 2 454.255 4.045 50 10 JICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc([N+](=O)[O-])cc3)C2=O)c1C ZINC000006886710 554560677 /nfs/dbraw/zinc/56/06/77/554560677.db2.gz ZFVCSRGGEVLYKF-STZFKDTASA-N 0 2 471.469 4.457 50 10 JICALN COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000013575722 555514670 /nfs/dbraw/zinc/51/46/70/555514670.db2.gz NWJLXYKAYZWAEE-PGMHBOJBSA-N 0 2 462.531 4.215 50 10 JICALN COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000013575722 555514672 /nfs/dbraw/zinc/51/46/72/555514672.db2.gz NWJLXYKAYZWAEE-PGMHBOJBSA-N 0 2 462.531 4.215 50 10 JICALN CCCCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000010060010 555611687 /nfs/dbraw/zinc/61/16/87/555611687.db2.gz SUVINFDNIYHIBK-QGOAFFKASA-N 0 2 473.323 4.303 50 10 JICALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1cccnc1 ZINC000013810419 555625453 /nfs/dbraw/zinc/62/54/53/555625453.db2.gz LMCRGJLRZODBDQ-VXLYETTFSA-N 0 2 465.307 4.122 50 10 JICALN COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)C[N@@H+](Cc1ccccc1O)CC2 ZINC000015067361 555867506 /nfs/dbraw/zinc/86/75/06/555867506.db2.gz IUOHNFSIFJXHHN-UHFFFAOYSA-N 0 2 486.615 4.216 50 10 JICALN COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1cc(C)cc(C)c1)C[N@H+](Cc1ccccc1O)CC2 ZINC000015067361 555867509 /nfs/dbraw/zinc/86/75/09/555867509.db2.gz IUOHNFSIFJXHHN-UHFFFAOYSA-N 0 2 486.615 4.216 50 10 JICALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000015134047 555879845 /nfs/dbraw/zinc/87/98/45/555879845.db2.gz BDZVOHIRHOLFRY-MOSHPQCFSA-N 0 2 467.576 4.279 50 10 JICALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000015769733 555988363 /nfs/dbraw/zinc/98/83/63/555988363.db2.gz LJPXKCVSZOLRGV-JJIBRWJFSA-N 0 2 470.529 4.437 50 10 JICALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)c(OC)c1 ZINC000015799600 556007798 /nfs/dbraw/zinc/00/77/98/556007798.db2.gz FVOBXJXUWHOQSM-QPEQYQDCSA-N 0 2 454.788 4.042 50 10 JICALN O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000035239486 569678571 /nfs/dbraw/zinc/67/85/71/569678571.db2.gz MAXVGFSSQZQYJC-SXGWCWSVSA-N 0 2 463.924 4.184 50 10 JICALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000096115022 569734082 /nfs/dbraw/zinc/73/40/82/569734082.db2.gz XJIPNBGSDAVWMA-AWEZNQCLSA-N 0 2 476.437 4.035 50 10 biogenic JICALN COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222138 569739234 /nfs/dbraw/zinc/73/92/34/569739234.db2.gz DTALCBUVKSAGEB-INIZCTEOSA-N 0 2 490.464 4.043 50 10 biogenic JICALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000100502518 569762891 /nfs/dbraw/zinc/76/28/91/569762891.db2.gz RCJJKWCRCWUMAU-BKUYFWCQSA-N 0 2 496.980 4.266 50 10 JICALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000103872609 569838710 /nfs/dbraw/zinc/83/87/10/569838710.db2.gz TVSKABDVAMLNLW-ULJHMMPZSA-N 0 2 460.559 4.192 50 10 JICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)c1 ZINC000002978530 194192304 /nfs/dbraw/zinc/19/23/04/194192304.db2.gz SUHPZMXZWAUUNC-CPNJWEJPSA-N 0 2 450.292 4.215 50 10 JICALN CCOC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc1OC ZINC000009891822 195015532 /nfs/dbraw/zinc/01/55/32/195015532.db2.gz MPOAIJMAUQDJDP-CPNJWEJPSA-N 0 2 480.517 4.441 50 10 JICALN CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)cc4)C3=O)o2)ccc1Cl ZINC000016687757 521422245 /nfs/dbraw/zinc/42/22/45/521422245.db2.gz DKWXEEDNIMJWGT-PDGQHHTCSA-N 0 2 454.841 4.377 50 10 JICALN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000013898352 521923745 /nfs/dbraw/zinc/92/37/45/521923745.db2.gz XSQAUPHYEVFABO-LDADJPATSA-N 0 2 495.285 4.162 50 10 JICALN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000036075330 523873024 /nfs/dbraw/zinc/87/30/24/523873024.db2.gz CVANRVMWPYRJAG-UNOMPAQXSA-N 0 2 471.560 4.483 50 10 JICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)NCc4ccco4)c4ccccc34)C2=O)c1 ZINC000000883642 553820556 /nfs/dbraw/zinc/82/05/56/553820556.db2.gz BVOBAZZBQFQATI-LPYMAVHISA-N 0 2 482.496 4.366 50 10 JICALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)c(Br)c1 ZINC000001185220 553930254 /nfs/dbraw/zinc/93/02/54/553930254.db2.gz MCZQDDFYBLWYHF-XDHOZWIPSA-N 0 2 493.313 4.400 50 10 JICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1CCOc1ccccc1Cl ZINC000002210926 554095076 /nfs/dbraw/zinc/09/50/76/554095076.db2.gz YZRHIFHGSKNILN-JXAWBTAJSA-N 0 2 453.857 4.026 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(I)cc3)C2=O)cc1 ZINC000006431648 554535927 /nfs/dbraw/zinc/53/59/27/554535927.db2.gz WXTDUKQOQLMHQN-UYRXBGFRSA-N 0 2 497.292 4.057 50 10 JICALN CCOC(=O)c1c(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)sc2c1CCCC2 ZINC000006599645 554554571 /nfs/dbraw/zinc/55/45/71/554554571.db2.gz REIHFYLUVPXAKX-PTNGSMBKSA-N 0 2 473.938 4.036 50 10 JICALN COc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000013570135 555508393 /nfs/dbraw/zinc/50/83/93/555508393.db2.gz MJQUHJIPIMGTIL-LICLKQGHSA-N 0 2 467.821 4.183 50 10 JICALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000013575771 555514664 /nfs/dbraw/zinc/51/46/64/555514664.db2.gz TVSKABDVAMLNLW-JJIBRWJFSA-N 0 2 460.559 4.192 50 10 JICALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000013800826 555621411 /nfs/dbraw/zinc/62/14/11/555621411.db2.gz LHBFCERPQKIWCE-FEEIMYBTSA-N 0 2 483.347 4.002 50 10 JICALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccccc1 ZINC000013942147 555652964 /nfs/dbraw/zinc/65/29/64/555652964.db2.gz HXRFUGUANPTARN-JWGURIENSA-N 0 2 472.497 4.128 50 10 JICALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000014010773 555670345 /nfs/dbraw/zinc/67/03/45/555670345.db2.gz YRDHWORDQMTGHU-GRSHGNNSSA-N 0 2 463.877 4.143 50 10 JICALN O=C(Nc1nc2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2s1)c1ccccc1 ZINC000015863381 556037867 /nfs/dbraw/zinc/03/78/67/556037867.db2.gz MCMZIEMLRJYQJL-UHFFFAOYSA-N 0 2 467.557 4.354 50 10 JICALN CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NN(c4ccc(F)cc4)C3=O)o2)ccc1Cl ZINC000033772125 569634193 /nfs/dbraw/zinc/63/41/93/569634193.db2.gz DKWXEEDNIMJWGT-LDADJPATSA-N 0 2 454.841 4.377 50 10 JICALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000034234834 569639839 /nfs/dbraw/zinc/63/98/39/569639839.db2.gz LAYZUYWUGXAEHF-XGICHPGQSA-N 0 2 451.660 4.323 50 10 JICALN COC(=O)C[C@H](c1cccc(Cl)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115865 569734840 /nfs/dbraw/zinc/73/48/40/569734840.db2.gz NMFAAGUESLUYQZ-CQSZACIVSA-N 0 2 498.871 4.336 50 10 biogenic JICALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc12 ZINC000002971567 194188839 /nfs/dbraw/zinc/18/88/39/194188839.db2.gz UIRAZKRTDNUBNZ-LDADJPATSA-N 0 2 451.276 4.277 50 10 JICALN COc1ccc(S(=O)(=O)c2c(O)c(C)cc(NS(=O)(=O)c3ccccc3)c2C(C)C)cc1 ZINC000003620745 194341993 /nfs/dbraw/zinc/34/19/93/194341993.db2.gz DYCBCRKVDSWDKU-UHFFFAOYSA-N 0 2 475.588 4.466 50 10 JICALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(Br)cc4)c(C)oc32)CC1 ZINC000020438610 521687345 /nfs/dbraw/zinc/68/73/45/521687345.db2.gz AGCDNMDHDKQHOB-UHFFFAOYSA-N 0 2 457.368 4.374 50 10 JICALN COc1ccc(-n2cccc2/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000001182350 523336839 /nfs/dbraw/zinc/33/68/39/523336839.db2.gz UOWNIPBTIKTRAT-VBKFSLOCSA-N 0 2 456.285 4.459 50 10 JICALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000009259775 527047723 /nfs/dbraw/zinc/04/77/23/527047723.db2.gz ABSYGWUKZXVPEI-GIDUJCDVSA-N 0 2 489.123 4.359 50 10 JICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CSc4ccccn4)c3)C2=O)cc1 ZINC000002292853 554136548 /nfs/dbraw/zinc/13/65/48/554136548.db2.gz AOKAOEMLEGJEMI-RCCKNPSSSA-N 0 2 489.553 4.448 50 10 JICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009111101 554898580 /nfs/dbraw/zinc/89/85/80/554898580.db2.gz GRNGOLQUXHXXII-XQNSMLJCSA-N 0 2 455.489 4.445 50 10 JICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)cc1 ZINC000009311369 555087782 /nfs/dbraw/zinc/08/77/82/555087782.db2.gz VZMWRVCIJRDDSZ-MOSHPQCFSA-N 0 2 461.430 4.228 50 10 JICALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O ZINC000022147449 555881910 /nfs/dbraw/zinc/88/19/10/555881910.db2.gz DGEWPTSLIMZZBH-JCMHNJIXSA-N 0 2 478.508 4.255 50 10 JICALN CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000100507609 569763185 /nfs/dbraw/zinc/76/31/85/569763185.db2.gz UAXMPAGMKZQCJC-HYARGMPZSA-N 0 2 490.589 4.230 50 10 JICALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000169697161 569871521 /nfs/dbraw/zinc/87/15/21/569871521.db2.gz FNMUJZMCLRXZHS-PLOUGOBLSA-N 0 2 491.371 4.014 50 10 JICALN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)cc(Br)c2O)[NH2+]1 ZINC000001831406 194147974 /nfs/dbraw/zinc/14/79/74/194147974.db2.gz IMRBQGSREDBCOA-GDBMZVCRSA-N 0 2 466.129 4.087 50 10 biogenic JICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1N1CCCC1 ZINC000012464270 526091326 /nfs/dbraw/zinc/09/13/26/526091326.db2.gz GTBJFRJENLINHM-QGOAFFKASA-N 0 2 454.324 4.024 50 10 JICALN O=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000036103437 526704979 /nfs/dbraw/zinc/70/49/79/526704979.db2.gz PHLWNCYRCOWVBW-CHHVJCJISA-N 0 2 484.342 4.447 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000000857554 553800922 /nfs/dbraw/zinc/80/09/22/553800922.db2.gz XNOUEKKJXPPLFG-WOJGMQOQSA-N 0 2 463.402 4.379 50 10 JICALN COc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)c(Cl)c4)C3=O)c2C)cc1 ZINC000002215755 554097931 /nfs/dbraw/zinc/09/79/31/554097931.db2.gz YMRQNBOYMAQMAX-NDENLUEZSA-N 0 2 479.920 4.431 50 10 JICALN CC(C)c1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000002262769 554123027 /nfs/dbraw/zinc/12/30/27/554123027.db2.gz PKEIRMWBCJFBDB-KQWNVCNZSA-N 0 2 461.493 4.496 50 10 JICALN COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000002831795 554368184 /nfs/dbraw/zinc/36/81/84/554368184.db2.gz XYUWUCGGVFTFSZ-XNTDXEJSSA-N 0 2 468.263 4.224 50 10 JICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000006177831 554515372 /nfs/dbraw/zinc/51/53/72/554515372.db2.gz ISNGUQSJASHPSE-RGVLZGJSSA-N 0 2 464.865 4.322 50 10 JICALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)c1 ZINC000006389403 554533122 /nfs/dbraw/zinc/53/31/22/554533122.db2.gz KDLAYABYVUQDOW-ZHZULCJRSA-N 0 2 480.318 4.305 50 10 JICALN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21 ZINC000008742757 554645373 /nfs/dbraw/zinc/64/53/73/554645373.db2.gz DCFXAUVTMZPAGW-YVLHZVERSA-N 0 2 496.317 4.392 50 10 JICALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008766783 554667287 /nfs/dbraw/zinc/66/72/87/554667287.db2.gz PBCDZTDSEAVULY-BOPFTXTBSA-N 0 2 482.246 4.488 50 10 JICALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1O ZINC000008771019 554670959 /nfs/dbraw/zinc/67/09/59/554670959.db2.gz FSYYVOVPXPQWEL-OVCLIPMQSA-N 0 2 459.296 4.158 50 10 JICALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)c1 ZINC000009348931 555115289 /nfs/dbraw/zinc/11/52/89/555115289.db2.gz TZAODOPCZDUXDZ-UCQKPKSFSA-N 0 2 451.482 4.365 50 10 JICALN Cc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)cc1 ZINC000009762082 555487175 /nfs/dbraw/zinc/48/71/75/555487175.db2.gz UJHTVQRSVPEFMJ-ULJHMMPZSA-N 0 2 456.498 4.428 50 10 JICALN CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000013556725 555494139 /nfs/dbraw/zinc/49/41/39/555494139.db2.gz VRJUEJWARYDMDB-CPNJWEJPSA-N 0 2 467.576 4.279 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3F)C2=O)cc1Cl ZINC000013570413 555508351 /nfs/dbraw/zinc/50/83/51/555508351.db2.gz HWHYGQIJKOFOHO-GZTJUZNOSA-N 0 2 453.857 4.004 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)cc1 ZINC000013802056 555622257 /nfs/dbraw/zinc/62/22/57/555622257.db2.gz XJFYTWNTCAMQPW-XDHOZWIPSA-N 0 2 460.402 4.297 50 10 JICALN Cc1ccc(OCCOc2ccccc2/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000013895957 555643081 /nfs/dbraw/zinc/64/30/81/555643081.db2.gz PXUVDBGJDVHLAE-QJOMJCCJSA-N 0 2 456.498 4.428 50 10 JICALN CCOc1c(Br)cc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc1OC ZINC000015746230 555984674 /nfs/dbraw/zinc/98/46/74/555984674.db2.gz ALXPVMHXFSNRBS-SDQBBNPISA-N 0 2 469.694 4.110 50 10 JICALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000016247401 556130816 /nfs/dbraw/zinc/13/08/16/556130816.db2.gz OMNORKTZSVTDOB-QNGOZBTKSA-N 0 2 470.481 4.279 50 10 JICALN COC(=O)C[C@H](c1ccc(C)c(C)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116072 569735051 /nfs/dbraw/zinc/73/50/51/569735051.db2.gz JOTMPZRXLUQWOA-MRXNPFEDSA-N 0 2 492.480 4.300 50 10 biogenic JICALN O=C1N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000036289131 569759067 /nfs/dbraw/zinc/75/90/67/569759067.db2.gz CZKWHEOWWKPMGC-WQRHYEAKSA-N 0 2 478.452 4.112 50 10 JICALN CC1=NN(c2ccc3nnc(C(F)(F)F)n3n2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000101643072 569802359 /nfs/dbraw/zinc/80/23/59/569802359.db2.gz AHJZSMNFMRDWFY-JXMROGBWSA-N 0 2 456.215 4.168 50 10 JICALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000169712774 569871540 /nfs/dbraw/zinc/87/15/40/569871540.db2.gz ZOZMIIGYXSSJBB-NWFVXXGESA-N 0 2 477.344 4.019 50 10 JICALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245237440 570057210 /nfs/dbraw/zinc/05/72/10/570057210.db2.gz ZOZMIIGYXSSJBB-MIVHDCIWSA-N 0 2 477.344 4.019 50 10 JICALN COc1ccc2ccc(OC)c(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2c1 ZINC000002994480 194197724 /nfs/dbraw/zinc/19/77/24/194197724.db2.gz QMPDEPNFLZHRAU-XDHOZWIPSA-N 0 2 481.302 4.286 50 10 JICALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cn(CCOc2ccccc2)c2ccccc12 ZINC000103657415 130651453 /nfs/dbraw/zinc/65/14/53/130651453.db2.gz ZCHBHOFJQHOMNB-QJOMJCCJSA-N 0 2 451.482 4.387 50 10 JICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4F)cc3)C2=O)cc1 ZINC000001178789 521039961 /nfs/dbraw/zinc/03/99/61/521039961.db2.gz IEMVMUGHDXSWFT-PXLXIMEGSA-N 0 2 460.461 4.470 50 10 JICALN CCc1cc2c(=O)c(-c3nc(C)cs3)c(N)oc2c([C@@H](c2ccccc2)[NH+]2CCOCC2)c1[O-] ZINC000020412176 523843370 /nfs/dbraw/zinc/84/33/70/523843370.db2.gz GMFKMECQBXXKPT-OAQYLSRUSA-N 0 2 477.586 4.497 50 10 JICALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccc(Br)cc2)C1=O ZINC000001171359 553922672 /nfs/dbraw/zinc/92/26/72/553922672.db2.gz ZEHBNIDNBHUGEP-QGOAFFKASA-N 0 2 450.292 4.215 50 10 JICALN O=S(=O)(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Br)cc1 ZINC000002685357 554282763 /nfs/dbraw/zinc/28/27/63/554282763.db2.gz JRDUVAUQGLWQSV-UHFFFAOYSA-N 0 2 477.365 4.378 50 10 JICALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c(C)c1 ZINC000006269238 554523716 /nfs/dbraw/zinc/52/37/16/554523716.db2.gz ALYLEJFZPPPDGX-GOSISDBHSA-N 0 2 487.496 4.285 50 10 JICALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c(C)c1 ZINC000006269238 554523717 /nfs/dbraw/zinc/52/37/17/554523717.db2.gz ALYLEJFZPPPDGX-GOSISDBHSA-N 0 2 487.496 4.285 50 10 JICALN O=C1C(=Cc2c[nH]c3ccccc23)SC(=S)N1c1cc(O)n(-c2ccc(Cl)cc2)c1O ZINC000009244782 555019922 /nfs/dbraw/zinc/01/99/22/555019922.db2.gz LLPMSDBNUDPWPG-NBPJVQFTSA-N 0 2 467.959 4.355 50 10 JICALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009310950 555087314 /nfs/dbraw/zinc/08/73/14/555087314.db2.gz BGUSARWCNPDMMR-FYJGNVAPSA-N 0 2 477.860 4.494 50 10 JICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3[nH]c4ccccc4c3CCN(CC)C(C)=O)C2=O)cc1 ZINC000017028646 556207642 /nfs/dbraw/zinc/20/76/42/556207642.db2.gz GLOHIMLWMTXUGX-CJLVFECKSA-N 0 2 488.544 4.484 50 10 JICALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c(OC)c1 ZINC000096115861 569734824 /nfs/dbraw/zinc/73/48/24/569734824.db2.gz YTVHKTSCFDRXRH-HNNXBMFYSA-N 0 2 476.437 4.035 50 10 biogenic JICALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccc(N(CC)CC)cc3)C2)c(O)[nH]c1=S ZINC000101495504 569800287 /nfs/dbraw/zinc/80/02/87/569800287.db2.gz OHURKDZVUPREGF-IBGZPJMESA-N 0 2 471.627 4.345 50 10 JICALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(N(CC)CC)cc3)C2)c(=O)[nH]c1=S ZINC000101495504 569800288 /nfs/dbraw/zinc/80/02/88/569800288.db2.gz OHURKDZVUPREGF-IBGZPJMESA-N 0 2 471.627 4.345 50 10 JICALN O=C(Oc1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1)c1cccs1 ZINC000001125296 194035845 /nfs/dbraw/zinc/03/58/45/194035845.db2.gz FQLHAPIESOCADM-ATVHPVEESA-N 0 2 469.316 4.191 50 10 JICALN COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000001214902 194072402 /nfs/dbraw/zinc/07/24/02/194072402.db2.gz VPNHAYPTFCSXQB-BOPFTXTBSA-N 0 2 467.821 4.183 50 10 JICALN CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl ZINC000009311486 194684835 /nfs/dbraw/zinc/68/48/35/194684835.db2.gz UDYWJLUMGPQTAE-SXGWCWSVSA-N 0 2 491.327 4.164 50 10 JICALN CCOC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000009891802 195015401 /nfs/dbraw/zinc/01/54/01/195015401.db2.gz CPCVVZYFJNXKRE-CXUHLZMHSA-N 0 2 472.881 4.106 50 10 JICALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000006214597 519749374 /nfs/dbraw/zinc/74/93/74/519749374.db2.gz KWXYJTMBWYPVLM-MRXNPFEDSA-N 0 2 479.860 4.013 50 10 JICALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000006214597 519749375 /nfs/dbraw/zinc/74/93/75/519749375.db2.gz KWXYJTMBWYPVLM-MRXNPFEDSA-N 0 2 479.860 4.013 50 10 JICALN CCOc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000016156343 520862735 /nfs/dbraw/zinc/86/27/35/520862735.db2.gz IDXXXXGVJAUWMH-XNTDXEJSSA-N 0 2 460.240 4.263 50 10 JICALN COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000001186510 521923880 /nfs/dbraw/zinc/92/38/80/521923880.db2.gz LMYNHFMSMIRVAC-PDGQHHTCSA-N 0 2 495.285 4.162 50 10 JICALN COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000001154056 523490232 /nfs/dbraw/zinc/49/02/32/523490232.db2.gz IKBVBIUXYXUZKJ-RIYZIHGNSA-N 0 2 469.213 4.143 50 10 JICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1CCOc1ccc(Br)cc1 ZINC000002214161 554096962 /nfs/dbraw/zinc/09/69/62/554096962.db2.gz WEWIQOGLNJXUGA-ZHZULCJRSA-N 0 2 498.308 4.135 50 10 JICALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C)cc4)c3C)C2=O)c1 ZINC000002394374 554181358 /nfs/dbraw/zinc/18/13/58/554181358.db2.gz HLQCJXNPYHGLDL-BKUYFWCQSA-N 0 2 459.502 4.291 50 10 JICALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c(C)c1 ZINC000006269226 554523613 /nfs/dbraw/zinc/52/36/13/554523613.db2.gz ALYLEJFZPPPDGX-SFHVURJKSA-N 0 2 487.496 4.285 50 10 JICALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c(C)c1 ZINC000006269226 554523617 /nfs/dbraw/zinc/52/36/17/554523617.db2.gz ALYLEJFZPPPDGX-SFHVURJKSA-N 0 2 487.496 4.285 50 10 JICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)n1-c1cccnc1 ZINC000008451314 554597425 /nfs/dbraw/zinc/59/74/25/554597425.db2.gz ZFQCGKFBIAHMSQ-RQZCQDPDSA-N 0 2 455.301 4.462 50 10 JICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000009312560 555088861 /nfs/dbraw/zinc/08/88/61/555088861.db2.gz UUCUAJMTBZUDRY-XKZIYDEJSA-N 0 2 484.443 4.403 50 10 JICALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000009348567 555115036 /nfs/dbraw/zinc/11/50/36/555115036.db2.gz 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CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CSc4ccccn4)c3)C2=O)cc1 ZINC000009311206 555087541 /nfs/dbraw/zinc/08/75/41/555087541.db2.gz AOKAOEMLEGJEMI-QNGOZBTKSA-N 0 2 489.553 4.448 50 10 JICALN COc1ccc(Br)c(/C=C2\C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)c1 ZINC000015932011 556070827 /nfs/dbraw/zinc/07/08/27/556070827.db2.gz HLOULUFKSRVLFF-SFQUDFHCSA-N 0 2 451.276 4.277 50 10 JICALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@H](c2ccc(F)c(F)c2F)CC(=O)O1 ZINC000096117560 569735744 /nfs/dbraw/zinc/73/57/44/569735744.db2.gz KPRHBYILDOYTLO-NSHDSACASA-N 0 2 470.355 4.435 50 10 JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@H](c1ccc(F)c(F)c1F)CC(=O)O2 ZINC000096117560 569735746 /nfs/dbraw/zinc/73/57/46/569735746.db2.gz KPRHBYILDOYTLO-NSHDSACASA-N 0 2 470.355 4.435 50 10 JICALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ncc(Br)cc1Br ZINC000100464191 569761718 /nfs/dbraw/zinc/76/17/18/569761718.db2.gz GKTJXYVGWKJKHS-DHZHZOJOSA-N 0 2 466.089 4.026 50 10 JICALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OC 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/nfs/dbraw/zinc/60/27/46/524602746.db2.gz AWQOEQVWKIOOHC-UHFFFAOYSA-N 0 2 497.631 4.078 50 10 JICALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=CC1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000008384785 554567823 /nfs/dbraw/zinc/56/78/23/554567823.db2.gz OAADZQXMONRPBQ-CJLVFECKSA-N 0 2 482.606 4.205 50 10 JICALN CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cc(C)cc(C)c4)C3=O)o2)cc1 ZINC000009168171 554952410 /nfs/dbraw/zinc/95/24/10/554952410.db2.gz YWXFHCPJPIGSJN-KGENOOAVSA-N 0 2 458.470 4.407 50 10 JICALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000009348335 555114700 /nfs/dbraw/zinc/11/47/00/555114700.db2.gz NOADOKUCSHZHLO-RAXLEYEMSA-N 0 2 455.785 4.314 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1Cl ZINC000009456878 555226250 /nfs/dbraw/zinc/22/62/50/555226250.db2.gz PTNCYVROXQDRGT-GZTJUZNOSA-N 0 2 451.822 4.483 50 10 JICALN O=C1C(=CC=Cc2ccccc2)SC(=S)N1c1cc(O)n(-c2ccc(Cl)cc2)c1O ZINC000011859653 555839251 /nfs/dbraw/zinc/83/92/51/555839251.db2.gz RTDWXGYNXSCJAC-UAYXSDCWSA-N 0 2 454.960 4.430 50 10 JICALN CCCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000015822878 556011390 /nfs/dbraw/zinc/01/13/90/556011390.db2.gz YKHURMGWQNLHDZ-LCYFTJDESA-N 0 2 477.286 4.052 50 10 JICALN COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017112466 556217660 /nfs/dbraw/zinc/21/76/60/556217660.db2.gz VHUTXUQEMHOWDO-BUVRLJJBSA-N 0 2 499.523 4.412 50 10 JICALN COc1ccc(-c2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)cc1OC ZINC000019791706 556370583 /nfs/dbraw/zinc/37/05/83/556370583.db2.gz XCTNASMWSIZMHI-UHFFFAOYSA-N 0 2 465.424 4.034 50 10 biogenic JICALN COc1cc(Br)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1O ZINC000032916744 556540892 /nfs/dbraw/zinc/54/08/92/556540892.db2.gz XYVDICYPTOKBNJ-QPEQYQDCSA-N 0 2 451.660 4.323 50 10 JICALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2coc3ccccc3c2=O)CC(=O)O1 ZINC000096116100 569735010 /nfs/dbraw/zinc/73/50/10/569735010.db2.gz RTYGDKSOTNTLHR-CQSZACIVSA-N 0 2 484.416 4.124 50 10 biogenic JICALN COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221093 569738670 /nfs/dbraw/zinc/73/86/70/569738670.db2.gz FDKMJGFXLYHKAK-HNNXBMFYSA-N 0 2 476.437 4.001 50 10 biogenic JICALN COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccccc1OC(F)(F)F ZINC000100423688 569760038 /nfs/dbraw/zinc/76/00/38/569760038.db2.gz XUEXUCMYBJIFBJ-MOSHPQCFSA-N 0 2 463.412 4.246 50 10 JICALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCC4)o3)C2=O)ccc1Br ZINC000001092427 194022320 /nfs/dbraw/zinc/02/23/20/194022320.db2.gz WJOYPQXPUVTLNR-FOWTUZBSSA-N 0 2 458.312 4.212 50 10 JICALN COc1ccc(OCCn2cc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)c3ccccc32)cc1 ZINC000001093737 194022754 /nfs/dbraw/zinc/02/27/54/194022754.db2.gz XYTXZBLYSBEIIN-ULJHMMPZSA-N 0 2 481.508 4.395 50 10 JICALN O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000001211159 194071526 /nfs/dbraw/zinc/07/15/26/194071526.db2.gz MSXGZUDTGUYCSB-XKZIYDEJSA-N 0 2 482.471 4.086 50 10 JICALN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(Cl)c(O)c(Cl)c1 ZINC000009933364 195025257 /nfs/dbraw/zinc/02/52/57/195025257.db2.gz MVQFJQDGKRYSEU-WZUFQYTHSA-N 0 2 472.147 4.293 50 10 JICALN CCCCn1c(C)c(C(=O)OCC)c2c1cc(Br)c(O)c2CN1CCOCC1 ZINC000012411003 521359824 /nfs/dbraw/zinc/35/98/24/521359824.db2.gz OLFCWGZDAIZPQJ-UHFFFAOYSA-N 0 2 453.377 4.227 50 10 JICALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(OC)cc4)c(C(F)(F)F)oc32)CC1 ZINC000020394331 521686888 /nfs/dbraw/zinc/68/68/88/521686888.db2.gz NPXIFJCVJMVUEL-UHFFFAOYSA-N 0 2 478.467 4.456 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C2=O)cc1 ZINC000009259899 524926974 /nfs/dbraw/zinc/92/69/74/524926974.db2.gz ONHBNMFLXLULND-OEAKJJBVSA-N 0 2 496.498 4.394 50 10 JICALN O=C(Oc1cccc(/C=C2\C(=O)NN(c3cccc(Br)c3)C2=O)c1)c1cccs1 ZINC000000666899 553742855 /nfs/dbraw/zinc/74/28/55/553742855.db2.gz PEUYAYRUHCXDPX-GZTJUZNOSA-N 0 2 469.316 4.191 50 10 JICALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1cccc(C)c1 ZINC000001185352 553930314 /nfs/dbraw/zinc/93/03/14/553930314.db2.gz KMXOHLZGTUYVLE-MTJSOVHGSA-N 0 2 487.468 4.157 50 10 JICALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)c1 ZINC000009111346 554898738 /nfs/dbraw/zinc/89/87/38/554898738.db2.gz OTRUBEQSOITLKZ-NDENLUEZSA-N 0 2 479.920 4.431 50 10 JICALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000009296622 555073517 /nfs/dbraw/zinc/07/35/17/555073517.db2.gz OTFRQSQQMOVVTL-DEDYPNTBSA-N 0 2 474.444 4.028 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000009311385 555087787 /nfs/dbraw/zinc/08/77/87/555087787.db2.gz TURFRORNPRCYNB-BOPFTXTBSA-N 0 2 451.822 4.483 50 10 JICALN CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2cc([N+](=O)[O-])ccc2O)C1=O ZINC000009444157 555216928 /nfs/dbraw/zinc/21/69/28/555216928.db2.gz LFLXHUWSWPVDAJ-JKLBGJETSA-N 0 2 469.544 4.477 50 10 JICALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1cccnc1 ZINC000013810378 555625522 /nfs/dbraw/zinc/62/55/22/555625522.db2.gz FOUHSMMAMWAHSV-YBFXNURJSA-N 0 2 465.307 4.122 50 10 JICALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(Br)cc1O ZINC000013940113 555650256 /nfs/dbraw/zinc/65/02/56/555650256.db2.gz OCUBOVMZGWCREP-WEVVVXLNSA-N 0 2 486.105 4.137 50 10 JICALN CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000014011208 555670372 /nfs/dbraw/zinc/67/03/72/555670372.db2.gz NSELQONLSUBVRC-RIYZIHGNSA-N 0 2 479.714 4.176 50 10 JICALN CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC ZINC000015798939 556007066 /nfs/dbraw/zinc/00/70/66/556007066.db2.gz PAXALVRUZAXYST-XYOKQWHBSA-N 0 2 479.714 4.176 50 10 JICALN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000015799891 556008420 /nfs/dbraw/zinc/00/84/20/556008420.db2.gz LMYNHFMSMIRVAC-LDADJPATSA-N 0 2 495.285 4.162 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OC(=O)c4cccs4)c3)C2=O)cc1Cl ZINC000008829809 562955093 /nfs/dbraw/zinc/95/50/93/562955093.db2.gz WWKKYASSFFYYAI-WJDWOHSUSA-N 0 2 482.901 4.296 50 10 JICALN COc1cc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc2c1OCO2 ZINC000096114038 569733114 /nfs/dbraw/zinc/73/31/14/569733114.db2.gz CIFXJZXSCLYNOF-AWEZNQCLSA-N 0 2 474.421 4.050 50 10 biogenic JICALN O=C1C[C@@H](c2cccc(Cl)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221266 569738832 /nfs/dbraw/zinc/73/88/32/569738832.db2.gz KKHJMRXRVFLFOY-ZDUSSCGKSA-N 0 2 466.829 4.377 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cccc(Cl)c1)CC(=O)O2 ZINC000096221266 569738833 /nfs/dbraw/zinc/73/88/33/569738833.db2.gz KKHJMRXRVFLFOY-ZDUSSCGKSA-N 0 2 466.829 4.377 50 10 biogenic JICALN O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221816 569739301 /nfs/dbraw/zinc/73/93/01/569739301.db2.gz IPIUIUDSXCLDIN-SNVBAGLBSA-N 0 2 486.354 4.141 50 10 biogenic JICALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)s1 ZINC000100503282 569762955 /nfs/dbraw/zinc/76/29/55/569762955.db2.gz WGIQIFRORHYKTB-MOSHPQCFSA-N 0 2 496.618 4.237 50 10 JICALN CCOC(=O)c1sc(N=CC2C(=O)N(c3ccc(C)cc3)N=C2C)c(C(=O)OCC)c1C ZINC000101113085 569783318 /nfs/dbraw/zinc/78/33/18/569783318.db2.gz WQADKWRJKCJLTF-SFQUDFHCSA-N 0 2 455.536 4.437 50 10 JICALN COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000001253874 194080344 /nfs/dbraw/zinc/08/03/44/194080344.db2.gz GWQJAUQKXHYYOU-MTJSOVHGSA-N 0 2 499.454 4.137 50 10 JICALN COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000001288597 194081583 /nfs/dbraw/zinc/08/15/83/194081583.db2.gz NBBZVBFGQJAQKQ-PDGQHHTCSA-N 0 2 450.834 4.257 50 10 JICALN COc1cccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCOCC4)c3oc2C(F)(F)F)c1 ZINC000001283251 194081595 /nfs/dbraw/zinc/08/15/95/194081595.db2.gz YYZNFPZXMJMJIK-UHFFFAOYSA-N 0 2 451.397 4.151 50 10 JICALN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(Br)cc(Br)c2O)[NH2+]1 ZINC000001831409 194148258 /nfs/dbraw/zinc/14/82/58/194148258.db2.gz IMRBQGSREDBCOA-HOCLYGCPSA-N 0 2 466.129 4.087 50 10 biogenic JICALN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(Br)cc(Br)c2O)[NH2+]1 ZINC000001831408 194148275 /nfs/dbraw/zinc/14/82/75/194148275.db2.gz IMRBQGSREDBCOA-ZBFHGGJFSA-N 0 2 466.129 4.087 50 10 biogenic JICALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000006184728 194418985 /nfs/dbraw/zinc/41/89/85/194418985.db2.gz ZBCOUWIVKLSHDW-OCKHKDLRSA-N 0 2 477.904 4.451 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4OC)c3C)C2=O)cc1 ZINC000006179580 523962665 /nfs/dbraw/zinc/96/26/65/523962665.db2.gz FVFURKJOHOFILN-BKUYFWCQSA-N 0 2 488.500 4.240 50 10 JICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000001186289 526090606 /nfs/dbraw/zinc/09/06/06/526090606.db2.gz HPQZIOKYORVXEC-RGVLZGJSSA-N 0 2 480.318 4.229 50 10 JICALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)C1=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000001150892 527047066 /nfs/dbraw/zinc/04/70/66/527047066.db2.gz YMAJFCYWRMIQIX-BKUYFWCQSA-N 0 2 459.414 4.386 50 10 JICALN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)cc1 ZINC000001174052 553924314 /nfs/dbraw/zinc/92/43/14/553924314.db2.gz GIOMCBIWAUOTJF-LDADJPATSA-N 0 2 474.425 4.359 50 10 JICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1CCOc1cccc(C(F)(F)F)c1 ZINC000002239100 554109113 /nfs/dbraw/zinc/10/91/13/554109113.db2.gz HLNILMYJVNOYMP-ZHZULCJRSA-N 0 2 487.409 4.391 50 10 JICALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000013810414 555625442 /nfs/dbraw/zinc/62/54/42/555625442.db2.gz GZZQXJVGZLOGPK-HYARGMPZSA-N 0 2 466.453 4.469 50 10 JICALN COc1cc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)c(Br)c(Br)c1O ZINC000015659873 555923076 /nfs/dbraw/zinc/92/30/76/555923076.db2.gz ARNZNERPQYSFSL-QPEQYQDCSA-N 0 2 496.155 4.004 50 10 JICALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000015799395 556007733 /nfs/dbraw/zinc/00/77/33/556007733.db2.gz IBAHNZAYNHCCMN-OQLLNIDSSA-N 0 2 481.804 4.108 50 10 JICALN COc1cc(OC)c([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OC ZINC000096114072 569733309 /nfs/dbraw/zinc/73/33/09/569733309.db2.gz MXVPSBOLPVXYDJ-OAHLLOKOSA-N 0 2 490.464 4.338 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](C1=Cc3ccccc3OC1)CC(=O)O2 ZINC000096222010 569739337 /nfs/dbraw/zinc/73/93/37/569739337.db2.gz MAPLYPSJEZDKJZ-OAHLLOKOSA-N 0 2 486.432 4.151 50 10 biogenic JICALN O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222010 569739339 /nfs/dbraw/zinc/73/93/39/569739339.db2.gz MAPLYPSJEZDKJZ-OAHLLOKOSA-N 0 2 486.432 4.151 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cccc3cccnc31)CC(=O)O2 ZINC000096222399 569739493 /nfs/dbraw/zinc/73/94/93/569739493.db2.gz JNKRJMKMUDGWGM-HNNXBMFYSA-N 0 2 483.432 4.272 50 10 biogenic JICALN O=C1C[C@@H](c2cccc3cccnc32)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222399 569739495 /nfs/dbraw/zinc/73/94/95/569739495.db2.gz JNKRJMKMUDGWGM-HNNXBMFYSA-N 0 2 483.432 4.272 50 10 biogenic JICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)cc1 ZINC000004471850 521037723 /nfs/dbraw/zinc/03/77/23/521037723.db2.gz MOWOCIXJXZTYOE-LGMDPLHJSA-N 0 2 474.498 4.372 50 10 JICALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013777590 523407941 /nfs/dbraw/zinc/40/79/41/523407941.db2.gz GKSUNQVMQWMHBH-IWIPYMOSSA-N 0 2 499.523 4.207 50 10 JICALN COc1cccc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](C)CC4)c3oc2C(F)(F)F)c1 ZINC000020391476 526240539 /nfs/dbraw/zinc/24/05/39/526240539.db2.gz JTHWRZQJFRREFK-UHFFFAOYSA-N 0 2 464.440 4.066 50 10 JICALN COc1cccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2C(F)(F)F)c1 ZINC000020391476 526240544 /nfs/dbraw/zinc/24/05/44/526240544.db2.gz JTHWRZQJFRREFK-UHFFFAOYSA-N 0 2 464.440 4.066 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3cccc(C)c3)C2=O)cc1Cl ZINC000002223142 554101936 /nfs/dbraw/zinc/10/19/36/554101936.db2.gz DABGMSKYJVAQHZ-ZHZULCJRSA-N 0 2 479.920 4.204 50 10 JICALN Cc1c(C)c(NS(=O)(=O)c2ccc(Cl)cc2)cc(S(=O)(=O)c2ccccc2)c1O ZINC000002503824 554230342 /nfs/dbraw/zinc/23/03/42/554230342.db2.gz QODPGBZNQXMXKU-UHFFFAOYSA-N 0 2 451.953 4.296 50 10 JICALN Cc1ccc(C)c(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)c1 ZINC000006797076 554557943 /nfs/dbraw/zinc/55/79/43/554557943.db2.gz KNOFLZTWECXKSI-HMAPJEAMSA-N 0 2 471.469 4.457 50 10 JICALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000008994421 554854361 /nfs/dbraw/zinc/85/43/61/554854361.db2.gz LHDBDXKUSTXMDI-UYRXBGFRSA-N 0 2 458.430 4.011 50 10 JICALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000009335120 555102522 /nfs/dbraw/zinc/10/25/22/555102522.db2.gz VHUTXUQEMHOWDO-IWIPYMOSSA-N 0 2 499.523 4.207 50 10 JICALN CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4cccc(F)c4)C3=O)c2C)c1 ZINC000013800387 555621076 /nfs/dbraw/zinc/62/10/76/555621076.db2.gz SVMIRPIPNBNPHH-XKZIYDEJSA-N 0 2 475.476 4.281 50 10 JICALN CCOC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000013896299 555643438 /nfs/dbraw/zinc/64/34/38/555643438.db2.gz ZZSZRVAMAAAPFK-XDHOZWIPSA-N 0 2 466.490 4.151 50 10 JICALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(Cl)c(O)c(Cl)c1 ZINC000013898327 555644907 /nfs/dbraw/zinc/64/49/07/555644907.db2.gz OFMIVWNZGWAYEX-WZUFQYTHSA-N 0 2 456.079 4.128 50 10 JICALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Br)cc(Cl)c1O ZINC000015745869 555984048 /nfs/dbraw/zinc/98/40/48/555984048.db2.gz APJSTXGPISYTTQ-SDQBBNPISA-N 0 2 456.079 4.128 50 10 JICALN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000012588643 556085343 /nfs/dbraw/zinc/08/53/43/556085343.db2.gz XQQDQSMMOAWILQ-SYNHAJSKSA-N 0 2 495.619 4.415 50 10 JICALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017044810 556210731 /nfs/dbraw/zinc/21/07/31/556210731.db2.gz GKSUNQVMQWMHBH-BUVRLJJBSA-N 0 2 499.523 4.412 50 10 JICALN CCOC(=O)c1c(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)sc2c1CCCC2 ZINC000027489184 556280488 /nfs/dbraw/zinc/28/04/88/556280488.db2.gz QQPAHRQOBFIBGC-PTNGSMBKSA-N 0 2 473.938 4.036 50 10 JICALN O=C1OCc2cc(-c3ccc(/C=C4\C(=O)NN(c5ccc(Cl)c(Cl)c5)C4=O)o3)ccc21 ZINC000027551227 556296396 /nfs/dbraw/zinc/29/63/96/556296396.db2.gz MWVYMGKKHTVCJH-CXUHLZMHSA-N 0 2 455.253 4.385 50 10 JICALN COc1ccc(OC)c(S(=O)(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1 ZINC000028248013 556326662 /nfs/dbraw/zinc/32/66/62/556326662.db2.gz OAFCRLLGMHZIPM-UHFFFAOYSA-N 0 2 455.355 4.391 50 10 JICALN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000034657459 569640250 /nfs/dbraw/zinc/64/02/50/569640250.db2.gz XQQDQSMMOAWILQ-OXFYSEKESA-N 0 2 495.619 4.415 50 10 JICALN COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)c(OC)c1OC ZINC000096115823 569734929 /nfs/dbraw/zinc/73/49/29/569734929.db2.gz AARBJSSMMDOSNC-HNNXBMFYSA-N 0 2 490.464 4.338 50 10 biogenic JICALN COC(=O)C[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222664 569739613 /nfs/dbraw/zinc/73/96/13/569739613.db2.gz WULVCMBKWARNRP-MRXNPFEDSA-N 0 2 477.425 4.180 50 10 biogenic JICALN O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000035984026 569742894 /nfs/dbraw/zinc/74/28/94/569742894.db2.gz FDZUCAJWCUMCIW-YVLHZVERSA-N 0 2 461.496 4.060 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)NC45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000101108573 569783146 /nfs/dbraw/zinc/78/31/46/569783146.db2.gz ILWFMWBDRYVPCZ-JLPGSUDCSA-N 0 2 498.583 4.272 50 10 JICALN Cc1c(C)c(NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1O ZINC000001071925 194016223 /nfs/dbraw/zinc/01/62/23/194016223.db2.gz MOPBQSUCBPSDSE-UHFFFAOYSA-N 0 2 451.953 4.296 50 10 JICALN O=C(Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1)c1ccccc1 ZINC000001120296 194033304 /nfs/dbraw/zinc/03/33/04/194033304.db2.gz DPGJTZWFAHGSJN-ZHZULCJRSA-N 0 2 491.297 4.335 50 10 JICALN Cc1cc(NS(=O)(=O)c2cccc3nsnc32)ccc1N1C(=O)c2ccc(Cl)cc2C1=O ZINC000003620092 194341755 /nfs/dbraw/zinc/34/17/55/194341755.db2.gz MYQKJOPMSFNQJA-UHFFFAOYSA-N 0 2 484.946 4.255 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)cc1 ZINC000009311409 194684866 /nfs/dbraw/zinc/68/48/66/194684866.db2.gz ZWUXUUHVAPUKTA-UYRXBGFRSA-N 0 2 450.292 4.215 50 10 JICALN O=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000001175360 553925757 /nfs/dbraw/zinc/92/57/57/553925757.db2.gz YSQXLZZHLYWRHZ-XDHOZWIPSA-N 0 2 493.313 4.400 50 10 JICALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OCC ZINC000002193070 554088084 /nfs/dbraw/zinc/08/80/84/554088084.db2.gz ZBOMSEGKSKWIQP-LFIBNONCSA-N 0 2 473.323 4.221 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009309950 555085512 /nfs/dbraw/zinc/08/55/12/555085512.db2.gz MHVPIVJFKROQBS-HAHDFKILSA-N 0 2 478.508 4.255 50 10 JICALN Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)ccc1Br ZINC000009310057 555085564 /nfs/dbraw/zinc/08/55/64/555085564.db2.gz QPPAJVAQIURVFX-WZUFQYTHSA-N 0 2 470.106 4.436 50 10 JICALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000009310943 555087309 /nfs/dbraw/zinc/08/73/09/555087309.db2.gz SFWMMANLRWRKMN-UDWIEESQSA-N 0 2 487.468 4.157 50 10 JICALN CCCCN1CCc2cc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)ccc21 ZINC000009459670 555227252 /nfs/dbraw/zinc/22/72/52/555227252.db2.gz OKRFMXLVOAFMMZ-XMHGGMMESA-N 0 2 468.351 4.278 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000009660033 555363703 /nfs/dbraw/zinc/36/37/03/555363703.db2.gz QLKYPFPLYJSSND-JWGURIENSA-N 0 2 487.468 4.027 50 10 JICALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000013551144 555491842 /nfs/dbraw/zinc/49/18/42/555491842.db2.gz IMBZPAJQYQXPKQ-VCHYOVAHSA-N 0 2 464.821 4.102 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4F)c(OC)c3)C2=O)cc1 ZINC000013571493 555509882 /nfs/dbraw/zinc/50/98/82/555509882.db2.gz RAXSHXHJHHGLOV-MOSHPQCFSA-N 0 2 476.460 4.088 50 10 JICALN CCOC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000013810128 555625118 /nfs/dbraw/zinc/62/51/18/555625118.db2.gz NKAZYRKOIUBXMQ-WQRHYEAKSA-N 0 2 451.866 4.365 50 10 JICALN COc1cc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc(OC)c1O ZINC000096114650 569733706 /nfs/dbraw/zinc/73/37/06/569733706.db2.gz BAPUNIIVIDZWFI-AWEZNQCLSA-N 0 2 476.437 4.035 50 10 biogenic JICALN O=C1C[C@H](c2cccc(Cl)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221267 569738852 /nfs/dbraw/zinc/73/88/52/569738852.db2.gz KKHJMRXRVFLFOY-CYBMUJFWSA-N 0 2 466.829 4.377 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cccc(Cl)c1)CC(=O)O2 ZINC000096221267 569738853 /nfs/dbraw/zinc/73/88/53/569738853.db2.gz KKHJMRXRVFLFOY-CYBMUJFWSA-N 0 2 466.829 4.377 50 10 biogenic JICALN O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221783 569739260 /nfs/dbraw/zinc/73/92/60/569739260.db2.gz FSHWPGLDNWQJTB-LLVKDONJSA-N 0 2 482.828 4.082 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccc(O)c(Cl)c1)CC(=O)O2 ZINC000096221783 569739261 /nfs/dbraw/zinc/73/92/61/569739261.db2.gz FSHWPGLDNWQJTB-LLVKDONJSA-N 0 2 482.828 4.082 50 10 biogenic JICALN Cc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1C ZINC000096222782 569739695 /nfs/dbraw/zinc/73/96/95/569739695.db2.gz KZMJIFPFKIZZNL-OAHLLOKOSA-N 0 2 460.438 4.340 50 10 biogenic JICALN Cc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1C ZINC000096222782 569739696 /nfs/dbraw/zinc/73/96/96/569739696.db2.gz KZMJIFPFKIZZNL-OAHLLOKOSA-N 0 2 460.438 4.340 50 10 biogenic JICALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000100499748 569762591 /nfs/dbraw/zinc/76/25/91/569762591.db2.gz KXDSHINPCLDVPN-UCQKPKSFSA-N 0 2 490.589 4.230 50 10 JICALN O=C1C(=Cc2c[nH]c3ccccc23)SC(=S)N1c1cc(O)n(-c2ccc(Cl)cc2)c1O ZINC000100972129 569778097 /nfs/dbraw/zinc/77/80/97/569778097.db2.gz LLPMSDBNUDPWPG-BDLODKHMSA-N 0 2 467.959 4.355 50 10 JICALN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccc2F)[C@@]12C(=O)Nc1ccccc12 ZINC000245312006 570063533 /nfs/dbraw/zinc/06/35/33/570063533.db2.gz RQHRUNVIBHBZCX-QNVWVOQGSA-N 0 2 482.511 4.397 50 10 JICALN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O ZINC000003136661 194230568 /nfs/dbraw/zinc/23/05/68/194230568.db2.gz LAZNDDORGAJZHF-WUXMJOGZSA-N 0 2 472.520 4.032 50 10 JICALN COc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccc(Cl)cc3)cc(C)c2O)cc1 ZINC000002601178 554240186 /nfs/dbraw/zinc/24/01/86/554240186.db2.gz BSWNRWBYPXCTOP-UHFFFAOYSA-N 0 2 481.979 4.305 50 10 JICALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)c1 ZINC000002979547 554417276 /nfs/dbraw/zinc/41/72/76/554417276.db2.gz KDLAYABYVUQDOW-XSFVSMFZSA-N 0 2 480.318 4.305 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008997357 554858997 /nfs/dbraw/zinc/85/89/97/554858997.db2.gz MHVPIVJFKROQBS-HZHRSRAPSA-N 0 2 478.508 4.459 50 10 JICALN COc1ccc2c(c1)C=C[C@@H]1N2[C@@H](C(C)=O)C(=C(O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000009273107 555045366 /nfs/dbraw/zinc/04/53/66/555045366.db2.gz BRUAMEXMFBBSCU-IPVQETTRSA-N 0 2 470.550 4.319 50 10 JICALN CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000009310896 555086986 /nfs/dbraw/zinc/08/69/86/555086986.db2.gz MSUSOJWPWVJREF-CXUHLZMHSA-N 0 2 473.323 4.140 50 10 JICALN CC(=O)Oc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000013616232 555536224 /nfs/dbraw/zinc/53/62/24/555536224.db2.gz ZGSFUXVHIFFSGB-LPYMAVHISA-N 0 2 477.904 4.339 50 10 JICALN COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000015932004 556070761 /nfs/dbraw/zinc/07/07/61/556070761.db2.gz HEERMSZFHZBWRC-SFQUDFHCSA-N 0 2 451.276 4.277 50 10 JICALN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000012588648 556085369 /nfs/dbraw/zinc/08/53/69/556085369.db2.gz XQQDQSMMOAWILQ-MDYRTPRTSA-N 0 2 495.619 4.415 50 10 JICALN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)NN(c3cccc(Br)c3)C2=O)o1 ZINC000027501407 556282131 /nfs/dbraw/zinc/28/21/31/556282131.db2.gz STQJWFUIIRABQK-BOPFTXTBSA-N 0 2 484.262 4.087 50 10 JICALN COC(=O)C[C@H](c1cc(OC)cc(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222881 569739849 /nfs/dbraw/zinc/73/98/49/569739849.db2.gz HVVDJPMXDVRCIL-GOSISDBHSA-N 0 2 492.480 4.289 50 10 biogenic JICALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(N(CC)CC)cc3)C2)c(O)[nH]c1=S ZINC000101495507 569800364 /nfs/dbraw/zinc/80/03/64/569800364.db2.gz OHURKDZVUPREGF-LJQANCHMSA-N 0 2 471.627 4.345 50 10 JICALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(N(CC)CC)cc3)C2)c(=O)[nH]c1=S ZINC000101495507 569800365 /nfs/dbraw/zinc/80/03/65/569800365.db2.gz OHURKDZVUPREGF-LJQANCHMSA-N 0 2 471.627 4.345 50 10 JICALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1O ZINC000002919138 194169177 /nfs/dbraw/zinc/16/91/77/194169177.db2.gz QEYXWBTWBYJSGG-CXUHLZMHSA-N 0 2 473.323 4.343 50 10 JICALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4cccc(OC)c4)c(C(F)(F)F)oc32)CC1 ZINC000020393142 521686493 /nfs/dbraw/zinc/68/64/93/521686493.db2.gz LAPKHDJOWSOPDR-UHFFFAOYSA-N 0 2 478.467 4.456 50 10 JICALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)coc32)CC1 ZINC000020391338 521687354 /nfs/dbraw/zinc/68/73/54/521687354.db2.gz YHPSOYOXUFCSSW-UHFFFAOYSA-N 0 2 459.340 4.191 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OC(=O)c4ccc(F)cc4)c3)C2=O)cc1 ZINC000009720765 523963346 /nfs/dbraw/zinc/96/33/46/523963346.db2.gz VZYJGZBPGSHWAO-JCMHNJIXSA-N 0 2 458.445 4.274 50 10 JICALN Cn1c2cc(NS(=O)(=O)c3cccc4nsnc43)c(SC3CCCCC3)cc2n(C)c1=O ZINC000021883930 527096807 /nfs/dbraw/zinc/09/68/07/527096807.db2.gz GCSCESYDIDNUPD-UHFFFAOYSA-N 0 2 489.648 4.107 50 10 JICALN Cc1cc(N2C(=O)NC(=O)C(=Cc3cccc(Br)c3)C2=O)ccc1Br ZINC000000726254 553774309 /nfs/dbraw/zinc/77/43/09/553774309.db2.gz VNWUNGBWUAVBQF-NTEUORMPSA-N 0 2 464.113 4.186 50 10 JICALN COc1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Br)c4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000002355245 554163679 /nfs/dbraw/zinc/16/36/79/554163679.db2.gz RQPBIINIULGMNG-YVLHZVERSA-N 0 2 484.262 4.087 50 10 JICALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2 ZINC000002404789 554188002 /nfs/dbraw/zinc/18/80/02/554188002.db2.gz PNKTVTBGFOBKSO-XDHOZWIPSA-N 0 2 455.436 4.275 50 10 JICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)c1 ZINC000006456218 554541249 /nfs/dbraw/zinc/54/12/49/554541249.db2.gz SUHPZMXZWAUUNC-UYRXBGFRSA-N 0 2 450.292 4.215 50 10 JICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)cc1 ZINC000006458603 554541674 /nfs/dbraw/zinc/54/16/74/554541674.db2.gz MOWOCIXJXZTYOE-GHRIWEEISA-N 0 2 474.498 4.372 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C2=O)cc1 ZINC000008739660 554641568 /nfs/dbraw/zinc/64/15/68/554641568.db2.gz ZITGWFZXBHJYIO-LDADJPATSA-N 0 2 463.402 4.379 50 10 JICALN Cc1ccc(OCCOc2ccccc2/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000009553468 555349778 /nfs/dbraw/zinc/34/97/78/555349778.db2.gz KSJNMQBVZVXTNI-QJOMJCCJSA-N 0 2 456.498 4.428 50 10 JICALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000013575833 555514684 /nfs/dbraw/zinc/51/46/84/555514684.db2.gz KXDSHINPCLDVPN-OEAKJJBVSA-N 0 2 490.589 4.230 50 10 JICALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F ZINC000014010814 555670307 /nfs/dbraw/zinc/67/03/07/555670307.db2.gz NHDGLXKYTJAIPZ-UNOMPAQXSA-N 0 2 464.424 4.219 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)OC)c4)c3C)C2=O)cc1 ZINC000022358335 555925142 /nfs/dbraw/zinc/92/51/42/555925142.db2.gz VNYXNHQFSRDJGR-HAHDFKILSA-N 0 2 471.513 4.110 50 10 JICALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3nnc(-c4ccc(Cl)cc4Cl)s3)C2=O)c1 ZINC000015930860 556070041 /nfs/dbraw/zinc/07/00/41/556070041.db2.gz KVKLDRZDYVZORU-ZROIWOOFSA-N 0 2 474.329 4.399 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1Cl ZINC000017197157 556239002 /nfs/dbraw/zinc/23/90/02/556239002.db2.gz PVTUEJJIMGXRDX-ZSOIEALJSA-N 0 2 462.731 4.348 50 10 JICALN COc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](C)CC4)c3oc2C(F)(F)F)cc1 ZINC000019789771 556369904 /nfs/dbraw/zinc/36/99/04/556369904.db2.gz YTRJDNKFODIREB-UHFFFAOYSA-N 0 2 464.440 4.066 50 10 biogenic JICALN COc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000019789771 556369908 /nfs/dbraw/zinc/36/99/08/556369908.db2.gz YTRJDNKFODIREB-UHFFFAOYSA-N 0 2 464.440 4.066 50 10 biogenic JICALN COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c1OC ZINC000096114313 569733471 /nfs/dbraw/zinc/73/34/71/569733471.db2.gz BEBKDZODXNFLFY-CQSZACIVSA-N 0 2 476.437 4.035 50 10 biogenic JICALN O=C(Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1)c1ccc(Cl)cc1 ZINC000001118876 194032081 /nfs/dbraw/zinc/03/20/81/194032081.db2.gz AUMYVXBFQUODFI-MOSHPQCFSA-N 0 2 464.836 4.365 50 10 JICALN CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br ZINC000016156287 520847566 /nfs/dbraw/zinc/84/75/66/520847566.db2.gz SPJHNOVWWDXISM-NTEUORMPSA-N 0 2 460.240 4.263 50 10 JICALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc12 ZINC000001186762 523417447 /nfs/dbraw/zinc/41/74/47/523417447.db2.gz KQXXYKDFIDJQRT-WOJGMQOQSA-N 0 2 451.276 4.277 50 10 JICALN O=C(Oc1cccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)c1)c1cccs1 ZINC000001167878 553921508 /nfs/dbraw/zinc/92/15/08/553921508.db2.gz AXQKUDMDHTZCOL-ATVHPVEESA-N 0 2 469.316 4.191 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)cc1 ZINC000002156129 554072703 /nfs/dbraw/zinc/07/27/03/554072703.db2.gz ZWUXUUHVAPUKTA-CPNJWEJPSA-N 0 2 450.292 4.215 50 10 JICALN O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C\c1ccc(O)c(O)c1 ZINC000009144572 554936068 /nfs/dbraw/zinc/93/60/68/554936068.db2.gz KDMZNDVUKZAWNE-FBHDLOMBSA-N 0 2 458.514 4.232 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1 ZINC000013685634 555578865 /nfs/dbraw/zinc/57/88/65/555578865.db2.gz YDAYPSCWJWRGGU-JWGURIENSA-N 0 2 463.921 4.449 50 10 JICALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1O ZINC000022239188 555894843 /nfs/dbraw/zinc/89/48/43/555894843.db2.gz GQDXOWRJRFIUBD-KGENOOAVSA-N 0 2 458.470 4.036 50 10 JICALN CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000015745873 555984026 /nfs/dbraw/zinc/98/40/26/555984026.db2.gz SEZRUIQOQZXQRE-RIYZIHGNSA-N 0 2 479.714 4.176 50 10 JICALN COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222450 569739664 /nfs/dbraw/zinc/73/96/64/569739664.db2.gz HHDAYFGITBRTST-INIZCTEOSA-N 0 2 492.480 4.289 50 10 biogenic JICALN CCOC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000001053337 194010705 /nfs/dbraw/zinc/01/07/05/194010705.db2.gz UQFDJRKYVULKEY-RQZCQDPDSA-N 0 2 486.908 4.414 50 10 JICALN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000001161179 523390879 /nfs/dbraw/zinc/39/08/79/523390879.db2.gz YXJTWAQSDLMDRK-RQZCQDPDSA-N 0 2 451.866 4.283 50 10 JICALN Cc1c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(C(C)C)c(O)c1S(=O)(=O)c1ccccc1 ZINC000008846625 554745576 /nfs/dbraw/zinc/74/55/76/554745576.db2.gz SKNZQILZKWMQSY-UHFFFAOYSA-N 0 2 490.559 4.366 50 10 JICALN Cc1cccc(NC(=O)Cn2cc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000009260033 555034349 /nfs/dbraw/zinc/03/43/49/555034349.db2.gz VTEZQWIOGGWBFG-OEAKJJBVSA-N 0 2 496.498 4.394 50 10 JICALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccccc1 ZINC000009434547 555205441 /nfs/dbraw/zinc/20/54/41/555205441.db2.gz SJOADYSMXYTCDA-JWGURIENSA-N 0 2 472.497 4.128 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1 ZINC000009680370 555408204 /nfs/dbraw/zinc/40/82/04/555408204.db2.gz GTZPBWRGYMWEIK-UCQKPKSFSA-N 0 2 496.479 4.273 50 10 JICALN CCCOC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Cl ZINC000027489181 556280509 /nfs/dbraw/zinc/28/05/09/556280509.db2.gz DMYUXZXNCLFYAS-WJDWOHSUSA-N 0 2 462.289 4.139 50 10 JICALN Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1C ZINC000027531738 556292053 /nfs/dbraw/zinc/29/20/53/556292053.db2.gz AKKDHDQZOPVRLQ-XQNSMLJCSA-N 0 2 473.485 4.131 50 10 JICALN COC(=O)C[C@@H](c1cccc(Cl)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115864 569734936 /nfs/dbraw/zinc/73/49/36/569734936.db2.gz NMFAAGUESLUYQZ-AWEZNQCLSA-N 0 2 498.871 4.336 50 10 biogenic JICALN COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221095 569738496 /nfs/dbraw/zinc/73/84/96/569738496.db2.gz FDKMJGFXLYHKAK-OAHLLOKOSA-N 0 2 476.437 4.001 50 10 biogenic JICALN O=C(CCCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000039948474 569812473 /nfs/dbraw/zinc/81/24/73/569812473.db2.gz FDZUCAJWCUMCIW-LICLKQGHSA-N 0 2 461.496 4.060 50 10 JICALN Cc1c(NC=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000102483327 569813493 /nfs/dbraw/zinc/81/34/93/569813493.db2.gz XULKTZGVMCOPRK-HKWRFOASSA-N 0 2 467.485 4.057 50 10 JICALN COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C(O)c2ccccc2F)[C@@]12C(=O)Nc1ccccc12 ZINC000245312004 570063601 /nfs/dbraw/zinc/06/36/01/570063601.db2.gz RQHRUNVIBHBZCX-OSSDZZHWSA-N 0 2 482.511 4.397 50 10 JICALN COc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)c2C)c([N+](=O)[O-])c1 ZINC000001126216 194036278 /nfs/dbraw/zinc/03/62/78/194036278.db2.gz AIVKDKUCQTWQHN-GRSHGNNSSA-N 0 2 494.891 4.331 50 10 JICALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001213786 194071935 /nfs/dbraw/zinc/07/19/35/194071935.db2.gz OYFFXKVLLSVZJH-BOPFTXTBSA-N 0 2 454.236 4.079 50 10 JICALN CCc1ccccc1-n1c(C)cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C ZINC000016162510 521803097 /nfs/dbraw/zinc/80/30/97/521803097.db2.gz JCEMCBFFWIYINW-NDENLUEZSA-N 0 2 457.486 4.052 50 10 JICALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000001194224 521853614 /nfs/dbraw/zinc/85/36/14/521853614.db2.gz LHDBDXKUSTXMDI-CPNJWEJPSA-N 0 2 458.430 4.011 50 10 JICALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000016268499 526088461 /nfs/dbraw/zinc/08/84/61/526088461.db2.gz IWBKFIBTWUQSNG-MTJSOVHGSA-N 0 2 480.480 4.037 50 10 JICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000001172863 526091474 /nfs/dbraw/zinc/09/14/74/526091474.db2.gz YRYWOLLJBJBQBM-UDWIEESQSA-N 0 2 480.318 4.229 50 10 JICALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000016488514 527082454 /nfs/dbraw/zinc/08/24/54/527082454.db2.gz UAHIBZLTAKUCLP-WJDWOHSUSA-N 0 2 454.236 4.079 50 10 JICALN O=C(COc1ccccc1/C=C1/C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O)Nc1ccccc1 ZINC000000671205 553745307 /nfs/dbraw/zinc/74/53/07/553745307.db2.gz ARXKZHWFGPARAF-MOSHPQCFSA-N 0 2 475.888 4.024 50 10 JICALN Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000000843231 553793902 /nfs/dbraw/zinc/79/39/02/553793902.db2.gz BLVOPNHVKDDGJN-NDENLUEZSA-N 0 2 464.865 4.322 50 10 JICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1CCOc1ccc(Cl)cc1 ZINC000002223165 554101890 /nfs/dbraw/zinc/10/18/90/554101890.db2.gz DADURGUFSQRFMQ-ZHZULCJRSA-N 0 2 453.857 4.026 50 10 JICALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)c1 ZINC000002307179 554142595 /nfs/dbraw/zinc/14/25/95/554142595.db2.gz XLIGMGXTFXHRMF-FOWTUZBSSA-N 0 2 470.478 4.017 50 10 JICALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)cc1 ZINC000002369161 554169470 /nfs/dbraw/zinc/16/94/70/554169470.db2.gz RJSBXFKPQBLEJF-RQZCQDPDSA-N 0 2 454.280 4.200 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=O)cc1 ZINC000006645258 554557433 /nfs/dbraw/zinc/55/74/33/554557433.db2.gz DSBZNOZRPWLNBB-BOPFTXTBSA-N 0 2 467.821 4.183 50 10 JICALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)C2=O)cc1C ZINC000006858436 554558947 /nfs/dbraw/zinc/55/89/47/554558947.db2.gz LBECLQROHCCHTM-UCQKPKSFSA-N 0 2 471.469 4.457 50 10 JICALN CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000013552543 555492749 /nfs/dbraw/zinc/49/27/49/555492749.db2.gz ZUBLSBWGELJMRJ-HYARGMPZSA-N 0 2 475.476 4.076 50 10 JICALN CC1=NN(c2ccc(F)cc2)C(=O)C1C=Nc1ncc(Br)cc1Br ZINC000017130569 556220909 /nfs/dbraw/zinc/22/09/09/556220909.db2.gz CKRJMSROAZTNRA-JYRVWZFOSA-N 0 2 454.097 4.464 50 10 JICALN CCC(=O)NCCc1c(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)[nH]c2ccccc21 ZINC000017195877 556237978 /nfs/dbraw/zinc/23/79/78/556237978.db2.gz DHRJCOZCWPPSIT-QNGOZBTKSA-N 0 2 472.545 4.231 50 10 JICALN COc1cc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc(OC)c1O ZINC000096114651 569733729 /nfs/dbraw/zinc/73/37/29/569733729.db2.gz BAPUNIIVIDZWFI-CQSZACIVSA-N 0 2 476.437 4.035 50 10 biogenic JICALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)c(OC)c1 ZINC000096115862 569734908 /nfs/dbraw/zinc/73/49/08/569734908.db2.gz YTVHKTSCFDRXRH-OAHLLOKOSA-N 0 2 476.437 4.035 50 10 biogenic JICALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245237442 570057204 /nfs/dbraw/zinc/05/72/04/570057204.db2.gz ZOZMIIGYXSSJBB-OVCNXMPXSA-N 0 2 477.344 4.019 50 10 JICALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000001830065 194147965 /nfs/dbraw/zinc/14/79/65/194147965.db2.gz MLHAUFHHASTRJO-RQZCQDPDSA-N 0 2 474.385 4.018 50 10 JICALN O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1O ZINC000009933361 195025280 /nfs/dbraw/zinc/02/52/80/195025280.db2.gz NTDAYASFYOMURL-XGICHPGQSA-N 0 2 472.147 4.293 50 10 JICALN COc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(Br)c2)C1=O ZINC000001203347 525651202 /nfs/dbraw/zinc/65/12/02/525651202.db2.gz ADEUYOLVESYYHF-LDADJPATSA-N 0 2 451.276 4.277 50 10 JICALN CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000000673270 553746442 /nfs/dbraw/zinc/74/64/42/553746442.db2.gz FXQGWDGVUFWCBW-UYRXBGFRSA-N 0 2 464.861 4.443 50 10 JICALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)c1 ZINC000002394263 554181424 /nfs/dbraw/zinc/18/14/24/554181424.db2.gz WHMMIYUIVFHMCS-NDENLUEZSA-N 0 2 463.465 4.121 50 10 JICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(Br)o3)C2=O)c1C ZINC000009136410 554932617 /nfs/dbraw/zinc/93/26/17/554932617.db2.gz VFQQQKFKVWHFNC-IZZDOVSWSA-N 0 2 468.101 4.088 50 10 JICALN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(CN3CC[NH+](C)CC3)c2oc1C(F)(F)F ZINC000019793184 556372632 /nfs/dbraw/zinc/37/26/32/556372632.db2.gz AIHOFNGYHSQOQV-UHFFFAOYSA-N 0 2 478.467 4.456 50 10 JICALN CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(C[NH+]3CCN(C)CC3)c2oc1C(F)(F)F ZINC000019793184 556372637 /nfs/dbraw/zinc/37/26/37/556372637.db2.gz AIHOFNGYHSQOQV-UHFFFAOYSA-N 0 2 478.467 4.456 50 10 JICALN CSc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096222404 569739511 /nfs/dbraw/zinc/73/95/11/569739511.db2.gz QMFRTCFODFGHMX-AWEZNQCLSA-N 0 2 478.478 4.445 50 10 biogenic JICALN CSc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222404 569739512 /nfs/dbraw/zinc/73/95/12/569739512.db2.gz QMFRTCFODFGHMX-AWEZNQCLSA-N 0 2 478.478 4.445 50 10 biogenic JICALN COC(=O)C[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222663 569739618 /nfs/dbraw/zinc/73/96/18/569739618.db2.gz WULVCMBKWARNRP-INIZCTEOSA-N 0 2 477.425 4.180 50 10 biogenic JICALN CC(=O)Nc1ccc(N=CC2C(=O)N(c3ccc(Br)cc3)N=C2C)c([N+](=O)[O-])c1 ZINC000101113823 569783309 /nfs/dbraw/zinc/78/33/09/569783309.db2.gz SDKQVFBSCFHRGD-MHWRWJLKSA-N 0 2 458.272 4.034 50 10 JICALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4ccc(C)c(C)c4)N=C3C)cc2)s1 ZINC000104001403 569839750 /nfs/dbraw/zinc/83/97/50/569839750.db2.gz WGIQIFRORHYKTB-DEDYPNTBSA-N 0 2 496.618 4.237 50 10 JICALN COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)c(C)c2O)cc1 ZINC000002601179 194162372 /nfs/dbraw/zinc/16/23/72/194162372.db2.gz HWTDFMXMFBHMJX-UHFFFAOYSA-N 0 2 481.979 4.305 50 10 JICALN O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000036084509 526475785 /nfs/dbraw/zinc/47/57/85/526475785.db2.gz JNBQEJNUKABFIQ-SXGWCWSVSA-N 0 2 463.924 4.184 50 10 JICALN Cc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c(S(=O)(=O)c2ccccc2)c1O ZINC000002503806 554230042 /nfs/dbraw/zinc/23/00/42/554230042.db2.gz FBGVBQHACKLHNP-UHFFFAOYSA-N 0 2 451.953 4.296 50 10 JICALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000007003502 554563159 /nfs/dbraw/zinc/56/31/59/554563159.db2.gz POEHPNNUGWZVNP-UYRXBGFRSA-N 0 2 477.860 4.494 50 10 JICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000008450472 554596402 /nfs/dbraw/zinc/59/64/02/554596402.db2.gz IWBKFIBTWUQSNG-CIAFOILYSA-N 0 2 480.480 4.037 50 10 JICALN Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C(C)C)c(S(=O)(=O)c2ccccc2)c1O ZINC000008857457 554754071 /nfs/dbraw/zinc/75/40/71/554754071.db2.gz UWWOPKZUXITYPG-UHFFFAOYSA-N 0 2 490.559 4.366 50 10 JICALN CCCCCCN1C(=O)/C(=C\c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C(=O)N=C1S ZINC000009087049 554889249 /nfs/dbraw/zinc/88/92/49/554889249.db2.gz UGYFZLFCUWBMQL-QNGOZBTKSA-N 0 2 493.629 4.419 50 10 biogenic JICALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)c1 ZINC000009310042 555085576 /nfs/dbraw/zinc/08/55/76/555085576.db2.gz QYZPCBLVJLOODE-HAHDFKILSA-N 0 2 478.508 4.255 50 10 JICALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccccc4OC)c3C)C2=O)cc1Cl ZINC000009477881 555259214 /nfs/dbraw/zinc/25/92/14/555259214.db2.gz GDWDHEVHOIOGMD-PDGQHHTCSA-N 0 2 479.920 4.431 50 10 JICALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O ZINC000022239184 555894836 /nfs/dbraw/zinc/89/48/36/555894836.db2.gz HGUOERVZZSOWQC-ONNFQVAWSA-N 0 2 486.105 4.137 50 10 JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cccc(OC(F)F)c1)CC(=O)O2 ZINC000096222119 569739308 /nfs/dbraw/zinc/73/93/08/569739308.db2.gz HFQKANBCCICQRQ-ZDUSSCGKSA-N 0 2 498.390 4.325 50 10 biogenic JICALN O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222119 569739310 /nfs/dbraw/zinc/73/93/10/569739310.db2.gz HFQKANBCCICQRQ-ZDUSSCGKSA-N 0 2 498.390 4.325 50 10 biogenic JICALN CCOC(=O)c1sc(N=CC2C(=O)N(c3ccc(C)cc3)N=C2C)c(C(=O)OCC)c1C ZINC000100498851 569762627 /nfs/dbraw/zinc/76/26/27/569762627.db2.gz WQADKWRJKCJLTF-ATVHPVEESA-N 0 2 455.536 4.437 50 10 JICALN Cc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2NS(=O)(=O)c2ccccc2)cc1 ZINC000001426322 194119085 /nfs/dbraw/zinc/11/90/85/194119085.db2.gz QFJOVTZHSIUWDR-UHFFFAOYSA-N 0 2 453.541 4.487 50 10 JICALN O=S(=O)(Nc1cc(Br)c(O)c(Br)c1Br)c1ccccc1 ZINC000003123215 194228567 /nfs/dbraw/zinc/22/85/67/194228567.db2.gz SJSHNFSENRQDAX-UHFFFAOYSA-N 0 2 485.979 4.481 50 10 JICALN COc1c(Br)cc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000002442320 554210372 /nfs/dbraw/zinc/21/03/72/554210372.db2.gz BYCLWRNBDMWOFA-QPEQYQDCSA-N 0 2 498.102 4.026 50 10 JICALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1O ZINC000006023451 554500263 /nfs/dbraw/zinc/50/02/63/554500263.db2.gz FURXBCWIUCJTPZ-IBGZPJMESA-N 0 2 487.496 4.483 50 10 JICALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)ccc1O ZINC000006023451 554500264 /nfs/dbraw/zinc/50/02/64/554500264.db2.gz FURXBCWIUCJTPZ-IBGZPJMESA-N 0 2 487.496 4.483 50 10 JICALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(OCC)c1 ZINC000009311215 555087547 /nfs/dbraw/zinc/08/75/47/555087547.db2.gz CBTZCXOLFTULTJ-GZTJUZNOSA-N 0 2 473.323 4.221 50 10 JICALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)cc1 ZINC000009355057 555119688 /nfs/dbraw/zinc/11/96/88/555119688.db2.gz UPUYWTXIXTWSNK-DEDYPNTBSA-N 0 2 458.430 4.011 50 10 JICALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000013551946 555492239 /nfs/dbraw/zinc/49/22/39/555492239.db2.gz XFOMSWKANMADOE-LFIBNONCSA-N 0 2 482.246 4.284 50 10 JICALN COc1cc(Br)c(/C=C2/C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC ZINC000013590638 555525178 /nfs/dbraw/zinc/52/51/78/555525178.db2.gz AFHAMPWBFOFAIO-WZUFQYTHSA-N 0 2 472.122 4.235 50 10 JICALN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(C[NH+]2CCN(C)CC2)c1[O-] ZINC000022920329 555974251 /nfs/dbraw/zinc/97/42/51/555974251.db2.gz CTAJQLLXYYETDN-UHFFFAOYSA-N 0 2 474.605 4.486 50 10 JICALN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C(C)C)oc2c(CN2CC[NH+](C)CC2)c1[O-] ZINC000022920329 555974254 /nfs/dbraw/zinc/97/42/54/555974254.db2.gz CTAJQLLXYYETDN-UHFFFAOYSA-N 0 2 474.605 4.486 50 10 JICALN O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(c(O)c(=O)c3c(O)cc(-c4ccccc4)oc2-3)O1 ZINC000096115513 569734551 /nfs/dbraw/zinc/73/45/51/569734551.db2.gz SYFWJDDMJBREQK-HNNXBMFYSA-N 0 2 458.422 4.083 50 10 biogenic JICALN COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OC ZINC000096115986 569734933 /nfs/dbraw/zinc/73/49/33/569734933.db2.gz UDZUGYBUAQIGPE-HNNXBMFYSA-N 0 2 460.438 4.329 50 10 biogenic JICALN Cc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1C ZINC000096222780 569739668 /nfs/dbraw/zinc/73/96/68/569739668.db2.gz KZMJIFPFKIZZNL-HNNXBMFYSA-N 0 2 460.438 4.340 50 10 biogenic JICALN Cc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1C ZINC000096222780 569739669 /nfs/dbraw/zinc/73/96/69/569739669.db2.gz KZMJIFPFKIZZNL-HNNXBMFYSA-N 0 2 460.438 4.340 50 10 biogenic JICALN CC1=NN(c2ccc(F)cc2)C(=O)C1C=Nc1ncc(Br)cc1Br ZINC000100149026 569753961 /nfs/dbraw/zinc/75/39/61/569753961.db2.gz CKRJMSROAZTNRA-MDWZMJQESA-N 0 2 454.097 4.464 50 10 JICALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000100535547 569764080 /nfs/dbraw/zinc/76/40/80/569764080.db2.gz BDZVOHIRHOLFRY-DEDYPNTBSA-N 0 2 467.576 4.279 50 10 JICALN CCCC(=O)Oc1c(Br)cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc1OC ZINC000334162565 570184969 /nfs/dbraw/zinc/18/49/69/570184969.db2.gz ANTYPENIMFYYGW-NVNXTCNLSA-N 0 2 493.741 4.278 50 10 JICALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC ZINC000001085371 194021138 /nfs/dbraw/zinc/02/11/38/194021138.db2.gz QBEVYTVOZMPSJP-MHWRWJLKSA-N 0 2 473.323 4.221 50 10 JICALN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000001241259 194078691 /nfs/dbraw/zinc/07/86/91/194078691.db2.gz DYVWYBWTMMFIAG-BKUYFWCQSA-N 0 2 499.454 4.137 50 10 JICALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)c(O)c(Br)c1 ZINC000009891803 195015490 /nfs/dbraw/zinc/01/54/90/195015490.db2.gz AUKUKZUXYJIACZ-VZUCSPMQSA-N 0 2 456.079 4.128 50 10 JICALN CCc1cc2c(=O)c(-c3nc(C)cs3)c(N)oc2c([C@H](c2ccccc2)[NH+]2CCOCC2)c1[O-] ZINC000020412173 523843307 /nfs/dbraw/zinc/84/33/07/523843307.db2.gz GMFKMECQBXXKPT-NRFANRHFSA-N 0 2 477.586 4.497 50 10 JICALN Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000020368326 527546293 /nfs/dbraw/zinc/54/62/93/527546293.db2.gz XCIYUKXUUMEBQT-UHFFFAOYSA-N 0 2 496.614 4.399 50 10 JICALN COc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000009310942 555087269 /nfs/dbraw/zinc/08/72/69/555087269.db2.gz JINBFGZHTIGAAV-NTUHNPAUSA-N 0 2 494.139 4.195 50 10 JICALN COc1ccccc1OCCn1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000013893380 555641124 /nfs/dbraw/zinc/64/11/24/555641124.db2.gz GJHJBJDIADNQSF-XLNRJJMWSA-N 0 2 481.508 4.395 50 10 biogenic JICALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015276197 555891963 /nfs/dbraw/zinc/89/19/63/555891963.db2.gz FNMUJZMCLRXZHS-LUCIHVKJSA-N 0 2 491.371 4.014 50 10 JICALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)N1CCCCC1 ZINC000027549084 556295556 /nfs/dbraw/zinc/29/55/56/556295556.db2.gz SMQNJMQXTBABNN-XMHGGMMESA-N 0 2 474.492 4.300 50 10 JICALN Cc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000034854718 563117038 /nfs/dbraw/zinc/11/70/38/563117038.db2.gz JOINBOWICHGWPZ-WOJGMQOQSA-N 0 2 457.533 4.229 50 10 JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)cc(O)c1-3)[C@@H](c1ccc(O)c(Cl)c1)CC(=O)O2 ZINC000096113838 569732937 /nfs/dbraw/zinc/73/29/37/569732937.db2.gz UTXKRURIKMXQEC-GFCCVEGCSA-N 0 2 466.829 4.377 50 10 biogenic JICALN O=c1cc(-c2ccc(O)c(O)c2)oc2c1c(O)cc1c2[C@@H](c2ccc(O)c(Cl)c2)CC(=O)O1 ZINC000096113838 569732939 /nfs/dbraw/zinc/73/29/39/569732939.db2.gz UTXKRURIKMXQEC-GFCCVEGCSA-N 0 2 466.829 4.377 50 10 biogenic JICALN COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)c(OC)c1OC ZINC000096115824 569734810 /nfs/dbraw/zinc/73/48/10/569734810.db2.gz AARBJSSMMDOSNC-OAHLLOKOSA-N 0 2 490.464 4.338 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](C1=Cc3ccccc3OC1)CC(=O)O2 ZINC000096222009 569739242 /nfs/dbraw/zinc/73/92/42/569739242.db2.gz MAPLYPSJEZDKJZ-HNNXBMFYSA-N 0 2 486.432 4.151 50 10 biogenic JICALN O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222009 569739243 /nfs/dbraw/zinc/73/92/43/569739243.db2.gz MAPLYPSJEZDKJZ-HNNXBMFYSA-N 0 2 486.432 4.151 50 10 biogenic JICALN CSc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096222405 569739479 /nfs/dbraw/zinc/73/94/79/569739479.db2.gz QMFRTCFODFGHMX-CQSZACIVSA-N 0 2 478.478 4.445 50 10 biogenic JICALN CSc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222405 569739480 /nfs/dbraw/zinc/73/94/80/569739480.db2.gz QMFRTCFODFGHMX-CQSZACIVSA-N 0 2 478.478 4.445 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cccc3cccnc31)CC(=O)O2 ZINC000096222401 569739524 /nfs/dbraw/zinc/73/95/24/569739524.db2.gz JNKRJMKMUDGWGM-OAHLLOKOSA-N 0 2 483.432 4.272 50 10 biogenic JICALN O=C1C[C@H](c2cccc3cccnc32)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222401 569739525 /nfs/dbraw/zinc/73/95/25/569739525.db2.gz JNKRJMKMUDGWGM-OAHLLOKOSA-N 0 2 483.432 4.272 50 10 biogenic JICALN CC(=O)Nc1ccc(N=CC2C(=O)N(c3ccc(Br)cc3)N=C2C)c([N+](=O)[O-])c1 ZINC000101491209 569799899 /nfs/dbraw/zinc/79/98/99/569799899.db2.gz SDKQVFBSCFHRGD-YBEGLDIGSA-N 0 2 458.272 4.034 50 10 JICALN CCOC(=O)c1c(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)sc2c1CCCC2 ZINC000102879896 569826603 /nfs/dbraw/zinc/82/66/03/569826603.db2.gz REIHFYLUVPXAKX-RVDMUPIBSA-N 0 2 473.938 4.036 50 10 JICALN COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000001184333 521924802 /nfs/dbraw/zinc/92/48/02/521924802.db2.gz XSQAUPHYEVFABO-PDGQHHTCSA-N 0 2 495.285 4.162 50 10 JICALN COc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000033314291 522636533 /nfs/dbraw/zinc/63/65/33/522636533.db2.gz JECRONSDMBHYIH-WQRHYEAKSA-N 0 2 455.898 4.000 50 10 JICALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCOc1ccc(Br)cc1 ZINC000002214159 554096948 /nfs/dbraw/zinc/09/69/48/554096948.db2.gz WEWIQOGLNJXUGA-XSFVSMFZSA-N 0 2 498.308 4.340 50 10 JICALN CCOC(=O)C(=C(C)O)c1c2occ(C(=O)c3ccc(C)cc3)c2c(O)c(O)c1Br ZINC000002403993 554187440 /nfs/dbraw/zinc/18/74/40/554187440.db2.gz UYUXWHJPWJUMJI-CQSZACIVSA-N 0 2 475.291 4.382 50 10 aggregator JICALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000008450461 554596462 /nfs/dbraw/zinc/59/64/62/554596462.db2.gz ANGXLEYHBZBVRU-XSFVSMFZSA-N 0 2 454.461 4.448 50 10 JICALN CCOc1ccc2ccc(OCC)c(/C=C3\C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)c2c1 ZINC000013570309 555508398 /nfs/dbraw/zinc/50/83/98/555508398.db2.gz FCHQGPXOWZTCRD-DEDYPNTBSA-N 0 2 474.469 4.032 50 10 JICALN COc1ccc(N2C(=O)C(=Cc3cc(Cl)cc(Br)c3O)C(=O)NC2=S)cc1 ZINC000016956855 556187606 /nfs/dbraw/zinc/18/76/06/556187606.db2.gz XPDBFCHAKZAUBU-QPEQYQDCSA-N 0 2 467.728 4.488 50 10 JICALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C(F)(F)F)oc32)CC1 ZINC000019791708 556370711 /nfs/dbraw/zinc/37/07/11/556370711.db2.gz WFJCANPJJSXSAA-UHFFFAOYSA-N 0 2 492.494 4.339 50 10 biogenic JICALN Cc1oc2c(ccc([O-])c2C[NH+]2CCN(C(=O)N3CCCCC3)CC2)c(=O)c1-c1ccccc1 ZINC000032903121 556529708 /nfs/dbraw/zinc/52/97/08/556529708.db2.gz NJWSOVFOEGBIBR-UHFFFAOYSA-N 0 2 461.562 4.198 50 10 JICALN COc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1 ZINC000008648182 562948500 /nfs/dbraw/zinc/94/85/00/562948500.db2.gz KGQKTBJTMCIXBV-SFQUDFHCSA-N 0 2 489.625 4.358 50 10 JICALN COc1cc(OC)c([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OC ZINC000096114071 569733293 /nfs/dbraw/zinc/73/32/93/569733293.db2.gz MXVPSBOLPVXYDJ-HNNXBMFYSA-N 0 2 490.464 4.338 50 10 biogenic JICALN COc1cc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc(OC)c1OC ZINC000096115587 569734612 /nfs/dbraw/zinc/73/46/12/569734612.db2.gz CKLCLOBIRGAOTC-OAHLLOKOSA-N 0 2 490.464 4.338 50 10 biogenic JICALN COC(=O)C[C@H]1c2c(nc3sccn32)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096220949 569738551 /nfs/dbraw/zinc/73/85/51/569738551.db2.gz OTOKYHPOJGLBIC-LLVKDONJSA-N 0 2 492.465 4.087 50 10 biogenic JICALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cccc(OC(F)F)c1)CC(=O)O2 ZINC000096222121 569739224 /nfs/dbraw/zinc/73/92/24/569739224.db2.gz HFQKANBCCICQRQ-CYBMUJFWSA-N 0 2 498.390 4.325 50 10 biogenic JICALN O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222121 569739225 /nfs/dbraw/zinc/73/92/25/569739225.db2.gz HFQKANBCCICQRQ-CYBMUJFWSA-N 0 2 498.390 4.325 50 10 biogenic JICALN CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000248158971 570075749 /nfs/dbraw/zinc/07/57/49/570075749.db2.gz FNMUJZMCLRXZHS-LFALDJFMSA-N 0 2 491.371 4.014 50 10 JICALN