smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1OC)-c1n[nH]c(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c1C2 ZINC000218509590 568759737 /nfs/dbraw/zinc/75/97/37/568759737.db2.gz BBLGFTAMNVMXFH-FQEVSTJZSA-N 0 0 431.496 4.002 50 70 IIIARN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cn(C[C@@H](O)c2ccccc2F)nn1 ZINC000217475457 569446825 /nfs/dbraw/zinc/44/68/25/569446825.db2.gz LHFIGUOFPZBCPK-MRXNPFEDSA-N 0 0 428.773 4.075 50 70 IIIARN O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCS[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000217632687 569450637 /nfs/dbraw/zinc/45/06/37/569450637.db2.gz MUJPRQZCKJPSAR-GOSISDBHSA-N 0 0 445.484 4.303 50 70 IIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1cccnc1 ZINC000217826868 569453786 /nfs/dbraw/zinc/45/37/86/569453786.db2.gz SFSUHWMCXSZLSH-XMMPIXPASA-N 0 0 440.503 4.396 50 70 biogenic IIIARN Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCn1nc(-c2ccsc2)cc1C1CC1 ZINC000217879718 569454442 /nfs/dbraw/zinc/45/44/42/569454442.db2.gz PBSOOABDGOKEOF-UHFFFAOYSA-N 0 0 435.528 4.459 50 70 IIIARN O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1cc(Cl)ccc1O ZINC000217902558 569454819 /nfs/dbraw/zinc/45/48/19/569454819.db2.gz LYXULFAAVFOYGI-QFIPXVFZSA-N 0 0 447.878 4.189 50 70 biogenic IIIARN O=C1C[C@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2cc3c(cc2O1)OCO3 ZINC000218097477 569456312 /nfs/dbraw/zinc/45/63/12/569456312.db2.gz DAENTMHZMOKDOM-LJQANCHMSA-N 0 0 430.456 4.413 50 70 biogenic IIIARN O=C1C[C@@H](c2ccccc2OCCc2ccc3c(c2)CCO3)c2cc3c(cc2O1)OCO3 ZINC000218097410 569456331 /nfs/dbraw/zinc/45/63/31/569456331.db2.gz DAENTMHZMOKDOM-IBGZPJMESA-N 0 0 430.456 4.413 50 70 biogenic IIIARN CC(C)[C@H](NC(=O)CCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C ZINC000218275454 557186917 /nfs/dbraw/zinc/18/69/17/557186917.db2.gz SXVSQWCLFPZTNM-QHCPKHFHSA-N 0 0 431.540 4.231 50 70 IIIARN CC(C)c1csc(CCNC(=O)CN2c3cccnc3Sc3ccccc3C2=O)n1 ZINC000218308220 557191591 /nfs/dbraw/zinc/19/15/91/557191591.db2.gz BWEULOINKUWZMJ-UHFFFAOYSA-N 0 0 438.578 4.132 50 70 IIIARN COc1cccc([C@@H]2SCCN2C(=O)c2cc(-c3cc(OC)ccc3OC)nn2C)c1 ZINC000217638786 569450700 /nfs/dbraw/zinc/45/07/00/569450700.db2.gz YBMRTDGVXCSSHM-QHCPKHFHSA-N 0 0 439.537 4.001 50 70 IIIARN Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccccc2)o1 ZINC000217687396 569451652 /nfs/dbraw/zinc/45/16/52/569451652.db2.gz GHMQNFXABHPMSU-FQEVSTJZSA-N 0 0 428.488 4.242 50 70 biogenic IIIARN Cn1nc(CN(Cc2ccco2)C(=O)COc2ccc(Cl)cc2Cl)c2c1CCC2 ZINC000217903014 569454797 /nfs/dbraw/zinc/45/47/97/569454797.db2.gz WXTRKHBWKXMRDE-UHFFFAOYSA-N 0 0 434.323 4.416 50 70 IIIARN COC(=O)C[C@H](c1ccsc1)c1c(=O)[nH][nH]c1Cc1ccc2c(c1)CCC(C)(C)O2 ZINC000218194213 557181513 /nfs/dbraw/zinc/18/15/13/557181513.db2.gz HFLNKVHKANMUGX-QGZVFWFLSA-N 0 0 426.538 4.154 50 70 IIIARN COCCn1c2ccccc2nc1[C@H](C)NC(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1 ZINC000218337869 557193596 /nfs/dbraw/zinc/19/35/96/557193596.db2.gz JLRHOCSTKFAZIP-LBPRGKRZSA-N 0 0 431.418 4.069 50 70 IIIARN COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)CC(C)C)o1 ZINC000217594378 569449660 /nfs/dbraw/zinc/44/96/60/569449660.db2.gz AMHUJOGYFBHJHJ-MRXNPFEDSA-N 0 0 438.524 4.078 50 70 biogenic IIIARN O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCS[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000217632765 569450642 /nfs/dbraw/zinc/45/06/42/569450642.db2.gz MUJPRQZCKJPSAR-SFHVURJKSA-N 0 0 445.484 4.303 50 70 IIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCc1ccco1 ZINC000217702916 569451959 /nfs/dbraw/zinc/45/19/59/569451959.db2.gz PILNPBVIJNSFLG-DEOSSOPVSA-N 0 0 443.503 4.271 50 70 biogenic IIIARN CC(C)Sc1ccc(CC(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)cc1 ZINC000217843908 569453992 /nfs/dbraw/zinc/45/39/92/569453992.db2.gz KFNHKBYBNWGFQK-GOSISDBHSA-N 0 0 437.569 4.051 50 70 IIIARN CC(C)[C@@H](CCNC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1ccc(Cl)cc1 ZINC000218244706 557184359 /nfs/dbraw/zinc/18/43/59/557184359.db2.gz YGDXEJHDGFFAEW-NQIIRXRSSA-N 0 0 441.959 4.117 50 70 IIIARN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cn(C[C@H](O)c2ccccc2F)nn1 ZINC000217475544 569446799 /nfs/dbraw/zinc/44/67/99/569446799.db2.gz LHFIGUOFPZBCPK-INIZCTEOSA-N 0 0 428.773 4.075 50 70 IIIARN Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)C(=O)c3c[nH]c4ccccc43)C2)n1 ZINC000217829058 569453803 /nfs/dbraw/zinc/45/38/03/569453803.db2.gz FNONKAAUAQODMW-QGZVFWFLSA-N 0 0 428.492 4.190 50 70 IIIARN CC(C)C[C@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1 ZINC000218255719 557185411 /nfs/dbraw/zinc/18/54/11/557185411.db2.gz KNOPQUJAKVPTPZ-QFIPXVFZSA-N 0 0 446.555 4.132 50 70 IIIARN CC(C)C[C@@H](C(=O)N[C@H](c1nc2ccccc2n1C)C(C)C)N1Cc2ccccc2C1=O ZINC000218341909 557193903 /nfs/dbraw/zinc/19/39/03/557193903.db2.gz CGUKTVIHRGGZEK-GOTSBHOMSA-N 0 0 432.568 4.457 50 70 IIIARN O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCC[C@@H](c2ccc(F)cc2)C1 ZINC000217492349 569447328 /nfs/dbraw/zinc/44/73/28/569447328.db2.gz LAJVTUZCOZHEKU-OAQYLSRUSA-N 0 0 444.572 4.410 50 70 IIIARN COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](Cc2nc(-c3ccccc3C)no2)C1 ZINC000217835013 569453905 /nfs/dbraw/zinc/45/39/05/569453905.db2.gz KPQWAVCBOPUDPK-GOSISDBHSA-N 0 0 441.553 4.005 50 70 IIIARN O=C(Nc1ccccc1Cc1nc(-c2cnccn2)no1)c1ccc(C(F)(F)F)cc1 ZINC000217488067 569447061 /nfs/dbraw/zinc/44/70/61/569447061.db2.gz LHICRAMDSPUQKG-UHFFFAOYSA-N 0 0 425.370 4.389 50 70 IIIARN O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC[C@@H](c2ccc(F)cc2)C1 ZINC000217492160 569447310 /nfs/dbraw/zinc/44/73/10/569447310.db2.gz JGJVYXQEFPARQD-HXUWFJFHSA-N 0 0 430.545 4.020 50 70 IIIARN COc1ccc([C@H]2SCCN2C(=O)COc2ccccc2OC)cc1Br ZINC000217629518 569450350 /nfs/dbraw/zinc/45/03/50/569450350.db2.gz ZMQQBNLNRLXQDK-LJQANCHMSA-N 0 0 438.343 4.119 50 70 IIIARN Cc1ccc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2oc(C)cc(=O)c2O)o1 ZINC000217770771 569452993 /nfs/dbraw/zinc/45/29/93/569452993.db2.gz VWDMZZCRVUIMQC-GOSISDBHSA-N 0 0 432.476 4.143 50 70 biogenic IIIARN Cn1nc(CN(Cc2ccco2)C(=O)CSc2nc3ccccc3s2)c2c1CCC2 ZINC000217901847 569454786 /nfs/dbraw/zinc/45/47/86/569454786.db2.gz UIZXOCAWTKTKNC-UHFFFAOYSA-N 0 0 438.578 4.433 50 70 IIIARN COC(=O)c1sccc1S(=O)(=O)N1CCS[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000217642451 569450794 /nfs/dbraw/zinc/45/07/94/569450794.db2.gz PMHHJTIRFAALDY-CQSZACIVSA-N 0 0 438.379 4.278 50 70 IIIARN O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1cccc2ncccc21 ZINC000217728026 569452282 /nfs/dbraw/zinc/45/22/82/569452282.db2.gz QEXRBGUOJTVSMX-VWLOTQADSA-N 0 0 448.482 4.378 50 70 biogenic IIIARN Cc1cc(S(=O)(=O)N2CCC[C@@H](Cc3nc(C4CC4)no3)C2)c(Cl)cc1Cl ZINC000217822429 569453719 /nfs/dbraw/zinc/45/37/19/569453719.db2.gz KUYWNSXVHKKZBG-LBPRGKRZSA-N 0 0 430.357 4.206 50 70 IIIARN O=S(=O)(Cc1ccc(Cl)cc1)N1CCC[C@H](Cc2nc(-c3ccsc3)no2)C1 ZINC000217855766 569454164 /nfs/dbraw/zinc/45/41/64/569454164.db2.gz OZDWQDVMQRDDGN-OAHLLOKOSA-N 0 0 437.974 4.236 50 70 IIIARN CC(C)[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C(C)C ZINC000218251082 557184827 /nfs/dbraw/zinc/18/48/27/557184827.db2.gz SLVVUWWUKXCBBD-QHCPKHFHSA-N 0 0 446.555 4.016 50 70 IIIARN CC[C@H](C)[C@H](NC(=O)c1cn(CCOC)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 ZINC000218315197 557192354 /nfs/dbraw/zinc/19/23/54/557192354.db2.gz NGAWRCOVWGZYQG-AOMKIAJQSA-N 0 0 432.524 4.041 50 70 IIIARN O=S(=O)(/C=C/c1ccccc1)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217803467 569453529 /nfs/dbraw/zinc/45/35/29/569453529.db2.gz USWMVLAYGJYAAB-QIXNEVBVSA-N 0 0 427.501 4.131 50 70 IIIARN COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@H](c1nc2ccccc2n1C)C(C)C ZINC000217712039 557173266 /nfs/dbraw/zinc/17/32/66/557173266.db2.gz ZRVBOCIRLBDMHJ-VWLOTQADSA-N 0 0 447.535 4.443 50 70 biogenic IIIARN COC(=O)[C@H](CCSC)NC(=O)c1sc(-c2c(Cl)cccc2Cl)nc1C ZINC000218266328 557185946 /nfs/dbraw/zinc/18/59/46/557185946.db2.gz VNGXNXBMKIDZQY-LBPRGKRZSA-N 0 0 433.382 4.450 50 70 IIIARN CC(C)Cn1ccc2c1cccc2NC(=O)CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O ZINC000218304804 557191374 /nfs/dbraw/zinc/19/13/74/557191374.db2.gz BCCIZYGXJAVXNM-NRFANRHFSA-N 0 0 432.524 4.137 50 70 IIIARN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1cccc(C(C)=O)c1)C(=O)OC2 ZINC000217722154 569452275 /nfs/dbraw/zinc/45/22/75/569452275.db2.gz VUFGLNZLBXSYGA-RIYZIHGNSA-N 0 0 437.492 4.490 50 70 biogenic IIIARN O=C(COc1ccc(Cl)cc1)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217796837 569453392 /nfs/dbraw/zinc/45/33/92/569453392.db2.gz QMCGUOQNKXIZOH-OAHLLOKOSA-N 0 0 429.879 4.389 50 70 IIIARN CC(C)Sc1ccc(CC(=O)N2CCC[C@@H](Cc3nc(-c4cnccn4)no3)C2)cc1 ZINC000217844026 569454011 /nfs/dbraw/zinc/45/40/11/569454011.db2.gz KFNHKBYBNWGFQK-SFHVURJKSA-N 0 0 437.569 4.051 50 70 IIIARN CC[C@H](C)[C@H](NC(=O)c1c(C)cc(C)n(C[C@H]2CCCO2)c1=O)c1nc2ccccc2[nH]1 ZINC000218442426 568751563 /nfs/dbraw/zinc/75/15/63/568751563.db2.gz PLVYCSPASCMJJU-REDKUUPNSA-N 0 0 436.556 4.038 50 70 IIIARN O=C(Nc1ccccc1Cc1nc(-c2cnccn2)no1)c1ccccc1Br ZINC000217487974 569447049 /nfs/dbraw/zinc/44/70/49/569447049.db2.gz WOXMODGFBMBDQX-UHFFFAOYSA-N 0 0 436.269 4.132 50 70 IIIARN Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2ccccc2)o1 ZINC000217687330 569451685 /nfs/dbraw/zinc/45/16/85/569451685.db2.gz GHMQNFXABHPMSU-HXUWFJFHSA-N 0 0 428.488 4.242 50 70 biogenic IIIARN COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](Cc2nc(-c3ccccc3C)no2)C1 ZINC000217835052 569453924 /nfs/dbraw/zinc/45/39/24/569453924.db2.gz KPQWAVCBOPUDPK-SFHVURJKSA-N 0 0 441.553 4.005 50 70 IIIARN COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)c3nc4ccccc4n3C)n(C)n2)cc1 ZINC000218155934 557180400 /nfs/dbraw/zinc/18/04/00/557180400.db2.gz ILXYCZWRGZXBJM-IBGZPJMESA-N 0 0 449.580 4.207 50 70 IIIARN CC(C)[C@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2n1C ZINC000218258912 557185778 /nfs/dbraw/zinc/18/57/78/557185778.db2.gz VNEBZFLTGZIZGT-DEOSSOPVSA-N 0 0 445.567 4.357 50 70 IIIARN CC(C)Cn1ccc2cc(NC(=O)CC[C@@H]3NC(=O)N(Cc4ccccc4)C3=O)ccc21 ZINC000218303872 557191324 /nfs/dbraw/zinc/19/13/24/557191324.db2.gz YRIXFETUUQWUAS-NRFANRHFSA-N 0 0 432.524 4.137 50 70 IIIARN Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1ccc(OC(C)C)cc1)CC(=O)O2 ZINC000218035688 569456063 /nfs/dbraw/zinc/45/60/63/569456063.db2.gz DXSNVWIOLVNEJP-JOCHJYFZSA-N 0 0 433.504 4.333 50 70 biogenic IIIARN Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1c(F)cccc1Cl)CC(=O)O2 ZINC000218601299 557209526 /nfs/dbraw/zinc/20/95/26/557209526.db2.gz UBQVMRZXZOZHSM-MRXNPFEDSA-N 0 0 427.859 4.339 50 70 IIIARN Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1 ZINC000217696578 569451904 /nfs/dbraw/zinc/45/19/04/569451904.db2.gz LASGBHOBIDRCBP-UHFFFAOYSA-N 0 0 445.629 4.094 50 70 IIIARN O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1 ZINC000217849641 569454050 /nfs/dbraw/zinc/45/40/50/569454050.db2.gz BVIDPZMFWPNASV-CYBMUJFWSA-N 0 0 432.406 4.032 50 70 IIIARN CC(C)[C@H](NC(=O)c1ccc(Cl)cc1-n1cnnn1)c1nc2ccccc2n1C(C)C ZINC000218252809 557185162 /nfs/dbraw/zinc/18/51/62/557185162.db2.gz YUELZZWCFGAVCW-FQEVSTJZSA-N 0 0 437.935 4.373 50 70 IIIARN Cc1cc(C)nc(N2CCC[C@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)C2)n1 ZINC000218613705 557210064 /nfs/dbraw/zinc/21/00/64/557210064.db2.gz ZMAOIWQQHPNWSP-FPOVZHCZSA-N 0 0 434.588 4.100 50 70 IIIARN Cc1ccc([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2oc(C)cc(=O)c2O)o1 ZINC000217770684 569452955 /nfs/dbraw/zinc/45/29/55/569452955.db2.gz VWDMZZCRVUIMQC-SFHVURJKSA-N 0 0 432.476 4.143 50 70 biogenic IIIARN Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccsc2)o1 ZINC000217773099 569453044 /nfs/dbraw/zinc/45/30/44/569453044.db2.gz HRMZAQQBCGCPQS-SFHVURJKSA-N 0 0 434.517 4.304 50 70 biogenic IIIARN O=S(=O)(Cc1ccc(Cl)cc1)N1CCC[C@@H](Cc2nc(-c3ccsc3)no2)C1 ZINC000217855802 569454163 /nfs/dbraw/zinc/45/41/63/569454163.db2.gz OZDWQDVMQRDDGN-HNNXBMFYSA-N 0 0 437.974 4.236 50 70 IIIARN O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCc2c3ccccc3[nH]c2C1 ZINC000217860602 569454210 /nfs/dbraw/zinc/45/42/10/569454210.db2.gz QJTIRAVDXUXMRQ-UHFFFAOYSA-N 0 0 440.528 4.191 50 70 biogenic IIIARN COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@H](c2nc3ccccc3n2C)C(C)C)cc1 ZINC000218559998 557207542 /nfs/dbraw/zinc/20/75/42/557207542.db2.gz DZQFAMVAMLDOKD-QHCPKHFHSA-N 0 0 431.540 4.336 50 70 IIIARN Cc1cc(C)nc(N2CCC[C@@H](C(=O)N[C@@H](CC(C)C)c3nc4ccccc4n3C)C2)n1 ZINC000218613794 557209970 /nfs/dbraw/zinc/20/99/70/557209970.db2.gz ZMAOIWQQHPNWSP-CTNGQTDRSA-N 0 0 434.588 4.100 50 70 IIIARN O=C(c1ccc(C(F)(F)F)nc1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217800991 569453383 /nfs/dbraw/zinc/45/33/83/569453383.db2.gz ZTLKGZDVRWHTJL-ZDUSSCGKSA-N 0 0 434.393 4.384 50 70 IIIARN O=C(c1cncc(Br)c1)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217795712 569453403 /nfs/dbraw/zinc/45/34/03/569453403.db2.gz IMRZYMJSVYPCKU-CYBMUJFWSA-N 0 0 445.292 4.128 50 70 IIIARN COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCCc1nc2ccccc2n1C(C)C ZINC000217805263 557174453 /nfs/dbraw/zinc/17/44/53/557174453.db2.gz ORTKARXXAIBINE-UHFFFAOYSA-N 0 0 447.535 4.332 50 70 biogenic IIIARN COc1cc2c(cc1OC)-c1n[nH]c(C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c1C2 ZINC000218568153 557207903 /nfs/dbraw/zinc/20/79/03/557207903.db2.gz QUSUARBEDWVNPN-IBGZPJMESA-N 0 0 445.523 4.392 50 70 IIIARN O=C(CCc1ccccc1Br)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1 ZINC000217658680 569451176 /nfs/dbraw/zinc/45/11/76/569451176.db2.gz DLZBWIYFOFDWIN-GOSISDBHSA-N 0 0 425.330 4.114 50 70 IIIARN O=C(c1cncc(Br)c1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217795645 569453369 /nfs/dbraw/zinc/45/33/69/569453369.db2.gz IMRZYMJSVYPCKU-ZDUSSCGKSA-N 0 0 445.292 4.128 50 70 IIIARN COc1ccc2cc(C(=O)N3CCC[C@@H](Cc4nc(-c5ccccc5F)no4)C3)[nH]c2c1 ZINC000217800113 569453411 /nfs/dbraw/zinc/45/34/11/569453411.db2.gz RWDGOUSMGHFWDJ-HNNXBMFYSA-N 0 0 434.471 4.461 50 70 IIIARN Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)/C=C\c3ccc4c(c3)OCO4)C2)n1 ZINC000217828245 569453805 /nfs/dbraw/zinc/45/38/05/569453805.db2.gz LFSKDZNWFHJSMU-JQYPEGPJSA-N 0 0 431.492 4.268 50 70 IIIARN COC(=O)C[C@@H](c1ccsc1)c1c(=O)[nH][nH]c1Cc1ccc2c(c1)CCC(C)(C)O2 ZINC000218194274 557181558 /nfs/dbraw/zinc/18/15/58/557181558.db2.gz HFLNKVHKANMUGX-KRWDZBQOSA-N 0 0 426.538 4.154 50 70 IIIARN CC(C)Cn1ccc2c1cccc2NC(=O)CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O ZINC000218342967 557193852 /nfs/dbraw/zinc/19/38/52/557193852.db2.gz AHGTYOZEFPEMFG-QFIPXVFZSA-N 0 0 446.551 4.179 50 70 IIIARN Cc1nc(-c2ccc(S(=O)(=O)NC[C@](C)(O)c3cc4ccccc4s3)cc2)co1 ZINC000217516555 569447855 /nfs/dbraw/zinc/44/78/55/569447855.db2.gz MOSLQEGNDBQAMP-NRFANRHFSA-N 0 0 428.535 4.051 50 70 IIIARN Cc1nc(-c2ccc(S(=O)(=O)NC[C@@](C)(O)c3cc4ccccc4s3)cc2)co1 ZINC000217516636 569447884 /nfs/dbraw/zinc/44/78/84/569447884.db2.gz MOSLQEGNDBQAMP-OAQYLSRUSA-N 0 0 428.535 4.051 50 70 IIIARN O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC[C@H](c2ccc(F)cc2)C1 ZINC000217492243 569447316 /nfs/dbraw/zinc/44/73/16/569447316.db2.gz JGJVYXQEFPARQD-FQEVSTJZSA-N 0 0 430.545 4.020 50 70 IIIARN COCCn1c2ccccc2nc1[C@H](C)NC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 ZINC000218331620 557193513 /nfs/dbraw/zinc/19/35/13/557193513.db2.gz APJOARBOLNUMKV-SFHVURJKSA-N 0 0 444.539 4.324 50 70 IIIARN O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCCC1=CCCCC1 ZINC000217617224 569450218 /nfs/dbraw/zinc/45/02/18/569450218.db2.gz WGQKYEXMXCGFOV-XMMPIXPASA-N 0 0 429.520 4.198 50 70 biogenic IIIARN Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2ccsc2)o1 ZINC000217773024 569453034 /nfs/dbraw/zinc/45/30/34/569453034.db2.gz HRMZAQQBCGCPQS-GOSISDBHSA-N 0 0 434.517 4.304 50 70 biogenic IIIARN CCc1ccc(S(=O)(=O)N2CCC[C@H](Cc3nc(-c4ccccc4F)no3)C2)s1 ZINC000217803283 569453572 /nfs/dbraw/zinc/45/35/72/569453572.db2.gz PVVMXIJMYMWPHV-CQSZACIVSA-N 0 0 435.546 4.143 50 70 IIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1cccnc1 ZINC000217826961 569453792 /nfs/dbraw/zinc/45/37/92/569453792.db2.gz SFSUHWMCXSZLSH-DEOSSOPVSA-N 0 0 440.503 4.396 50 70 biogenic IIIARN COc1ccc(Cc2nc(NC(=O)c3sc(-c4ccc(OC)cc4)nc3C)n[nH]2)cc1 ZINC000218506009 557203838 /nfs/dbraw/zinc/20/38/38/557203838.db2.gz JWAWCATYOSECCB-UHFFFAOYSA-N 0 0 435.509 4.097 50 70 IIIARN O=C(c1ccc(C(F)(F)F)nc1)N1CCC[C@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217801074 569453400 /nfs/dbraw/zinc/45/34/00/569453400.db2.gz ZTLKGZDVRWHTJL-CYBMUJFWSA-N 0 0 434.393 4.384 50 70 IIIARN COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N[C@H](CO)c1ccccc1 ZINC000217856168 569454178 /nfs/dbraw/zinc/45/41/78/569454178.db2.gz JOVNQKSSMBTNKV-HSZRJFAPSA-N 0 0 443.499 4.251 50 70 biogenic IIIARN COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)CC(C)C)o1 ZINC000217594465 569449664 /nfs/dbraw/zinc/44/96/64/569449664.db2.gz AMHUJOGYFBHJHJ-INIZCTEOSA-N 0 0 438.524 4.078 50 70 biogenic IIIARN O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCCC1=CCCCC1 ZINC000217617314 569450258 /nfs/dbraw/zinc/45/02/58/569450258.db2.gz WGQKYEXMXCGFOV-DEOSSOPVSA-N 0 0 429.520 4.198 50 70 biogenic IIIARN O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1ccc2cc[nH]c2c1 ZINC000217632118 569450650 /nfs/dbraw/zinc/45/06/50/569450650.db2.gz GYPQYONKOUAURW-DEOSSOPVSA-N 0 0 436.471 4.312 50 70 biogenic IIIARN COc1ccc2cc(C(=O)N3CCC[C@H](Cc4nc(-c5ccccc5F)no4)C3)[nH]c2c1 ZINC000217800039 569453370 /nfs/dbraw/zinc/45/33/70/569453370.db2.gz RWDGOUSMGHFWDJ-OAHLLOKOSA-N 0 0 434.471 4.461 50 70 IIIARN O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1 ZINC000217849725 569454017 /nfs/dbraw/zinc/45/40/17/569454017.db2.gz BVIDPZMFWPNASV-ZDUSSCGKSA-N 0 0 432.406 4.032 50 70 IIIARN O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCC[C@H](c2ccc(F)cc2)C1 ZINC000217492425 569447381 /nfs/dbraw/zinc/44/73/81/569447381.db2.gz LAJVTUZCOZHEKU-NRFANRHFSA-N 0 0 444.572 4.410 50 70 IIIARN Cc1nn(C)c(C)c1-c1cc(C(=O)N[C@H](c2nc3ccccc3n2C(C)C)C(C)C)[nH]n1 ZINC000218131144 557177431 /nfs/dbraw/zinc/17/74/31/557177431.db2.gz XSJPQBGMMANWCP-QFIPXVFZSA-N 0 0 433.560 4.485 50 70 IIIARN CC[C@H](C)[C@H](NC(=O)Cc1nn(CC(C)C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 ZINC000218209516 568740468 /nfs/dbraw/zinc/74/04/68/568740468.db2.gz JEQOZEVYYYSSOP-XDHUDOTRSA-N 0 0 445.567 4.375 50 70 IIIARN COc1ccccc1-c1cc(C(=O)NCCn2nc(-c3ccsc3)cc2C2CC2)n(C)n1 ZINC000217880060 569454427 /nfs/dbraw/zinc/45/44/27/569454427.db2.gz ZAAFCRTXQWIKRI-UHFFFAOYSA-N 0 0 447.564 4.328 50 70 IIIARN COc1ccc([C@H]2Nc3ccccc3C(=O)N2CCCC(=O)Nc2ccccc2O)cc1 ZINC000217948393 569455111 /nfs/dbraw/zinc/45/51/11/569455111.db2.gz YWUOGJVVCZHSCS-DEOSSOPVSA-N 0 0 431.492 4.386 50 70 biogenic IIIARN CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000218406252 557197218 /nfs/dbraw/zinc/19/72/18/557197218.db2.gz HRJWMTIRLAQGTP-AWEZNQCLSA-N 0 0 441.524 4.293 50 70 IIIARN CC[C@H](C)[C@H](NC(=O)c1c(C)cc(C)n(C[C@@H]2CCCO2)c1=O)c1nc2ccccc2[nH]1 ZINC000218442355 568751506 /nfs/dbraw/zinc/75/15/06/568751506.db2.gz PLVYCSPASCMJJU-VPKVUBIPSA-N 0 0 436.556 4.038 50 70 IIIARN O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc32)O1 ZINC000217622903 569450348 /nfs/dbraw/zinc/45/03/48/569450348.db2.gz JDGLLFLXLWRZJF-SFHVURJKSA-N 0 0 442.423 4.378 50 70 biogenic IIIARN Cc1cc(S(=O)(=O)N2CCC[C@H](Cc3nc(C4CC4)no3)C2)c(Cl)cc1Cl ZINC000217822334 569453749 /nfs/dbraw/zinc/45/37/49/569453749.db2.gz KUYWNSXVHKKZBG-GFCCVEGCSA-N 0 0 430.357 4.206 50 70 IIIARN Cn1c(CCCNC(=O)c2cnc3ccc(OC(F)(F)F)cc3c2O)nc2ccccc21 ZINC000218557751 557207297 /nfs/dbraw/zinc/20/72/97/557207297.db2.gz PKZMUKIBELFUBL-UHFFFAOYSA-N 0 0 444.413 4.088 50 70 IIIARN Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1c(F)cccc1Cl)CC(=O)O2 ZINC000218601220 557209327 /nfs/dbraw/zinc/20/93/27/557209327.db2.gz UBQVMRZXZOZHSM-INIZCTEOSA-N 0 0 427.859 4.339 50 70 IIIARN O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc32)O1 ZINC000217622986 569450399 /nfs/dbraw/zinc/45/03/99/569450399.db2.gz JDGLLFLXLWRZJF-GOSISDBHSA-N 0 0 442.423 4.378 50 70 biogenic IIIARN O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1cccc2ncccc21 ZINC000217727934 569452270 /nfs/dbraw/zinc/45/22/70/569452270.db2.gz QEXRBGUOJTVSMX-RUZDIDTESA-N 0 0 448.482 4.378 50 70 biogenic IIIARN CC(C)[C@H](CCNC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1ccc(Cl)cc1 ZINC000218244765 557184350 /nfs/dbraw/zinc/18/43/50/557184350.db2.gz YGDXEJHDGFFAEW-RXVVDRJESA-N 0 0 441.959 4.117 50 70 IIIARN COc1ccc([C@@H]2SCCN2C(=O)COc2ccccc2OC)cc1Br ZINC000217629608 569450387 /nfs/dbraw/zinc/45/03/87/569450387.db2.gz ZMQQBNLNRLXQDK-IBGZPJMESA-N 0 0 438.343 4.119 50 70 IIIARN O=C(CCc1ccccc1Br)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1 ZINC000217658762 569451150 /nfs/dbraw/zinc/45/11/50/569451150.db2.gz DLZBWIYFOFDWIN-SFHVURJKSA-N 0 0 425.330 4.114 50 70 IIIARN COc1cccc2c1CCc1c-2n[nH]c1C(=O)N[C@H](c1nc2ccccc2n1C)C(C)C ZINC000218608156 557210126 /nfs/dbraw/zinc/21/01/26/557210126.db2.gz DZQHIZVTZGJGFD-NRFANRHFSA-N 0 0 429.524 4.198 50 70 IIIARN O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1ccc2cc[nH]c2c1 ZINC000217632034 569450657 /nfs/dbraw/zinc/45/06/57/569450657.db2.gz GYPQYONKOUAURW-XMMPIXPASA-N 0 0 436.471 4.312 50 70 biogenic IIIARN COc1cccc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)c1 ZINC000217794484 569453360 /nfs/dbraw/zinc/45/33/60/569453360.db2.gz IWZVNKLCKLMYEV-RIYZIHGNSA-N 0 0 425.481 4.296 50 70 biogenic IIIARN Cn1nc(-c2ccc(F)cc2)cc1C(=O)N(Cc1cc(C2CC2)n(C)n1)Cc1ccco1 ZINC000217896529 569454668 /nfs/dbraw/zinc/45/46/68/569454668.db2.gz GWAQTFFZXNWHEJ-UHFFFAOYSA-N 0 0 433.487 4.273 50 70 IIIARN Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)/C=C\c3ccc4c(c3)OCO4)C2)n1 ZINC000217828305 569453794 /nfs/dbraw/zinc/45/37/94/569453794.db2.gz LFSKDZNWFHJSMU-ZMOVQZPESA-N 0 0 431.492 4.268 50 70 IIIARN COc1ccc([C@@H]2Nc3ccccc3C(=O)N2CCCC(=O)Nc2ccccc2O)cc1 ZINC000217948317 569455089 /nfs/dbraw/zinc/45/50/89/569455089.db2.gz YWUOGJVVCZHSCS-XMMPIXPASA-N 0 0 431.492 4.386 50 70 biogenic IIIARN Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@H](c1ccc(OC(C)C)cc1)CC(=O)O2 ZINC000218035612 569456078 /nfs/dbraw/zinc/45/60/78/569456078.db2.gz DXSNVWIOLVNEJP-QFIPXVFZSA-N 0 0 433.504 4.333 50 70 biogenic IIIARN O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccccc1-c1cn2ccsc2n1 ZINC000218560078 569458512 /nfs/dbraw/zinc/45/85/12/569458512.db2.gz ARIOHYUASAPUOO-UHFFFAOYSA-N 0 0 445.479 4.064 50 70 IIIARN CC(C)C[C@H](NC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1nc2ccccc2[nH]1 ZINC000218354323 557194691 /nfs/dbraw/zinc/19/46/91/557194691.db2.gz SKTXFCLGWQPUEU-UWJYYQICSA-N 0 0 438.959 4.468 50 70 IIIARN COc1cccc([C@H]2SCCN2C(=O)c2cc(-c3cc(OC)ccc3OC)nn2C)c1 ZINC000217638698 569450735 /nfs/dbraw/zinc/45/07/35/569450735.db2.gz YBMRTDGVXCSSHM-HSZRJFAPSA-N 0 0 439.537 4.001 50 70 IIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)Nc1nccs1 ZINC000217686349 569451649 /nfs/dbraw/zinc/45/16/49/569451649.db2.gz CCNBYBGRCIVDDP-OAQYLSRUSA-N 0 0 446.532 4.457 50 70 biogenic IIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)Nc1nccs1 ZINC000217686426 569451684 /nfs/dbraw/zinc/45/16/84/569451684.db2.gz CCNBYBGRCIVDDP-NRFANRHFSA-N 0 0 446.532 4.457 50 70 biogenic IIIARN O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCc1ccco1 ZINC000217702834 569451933 /nfs/dbraw/zinc/45/19/33/569451933.db2.gz PILNPBVIJNSFLG-XMMPIXPASA-N 0 0 443.503 4.271 50 70 biogenic IIIARN O=C(COc1ccc(Cl)cc1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217796743 569453380 /nfs/dbraw/zinc/45/33/80/569453380.db2.gz QMCGUOQNKXIZOH-HNNXBMFYSA-N 0 0 429.879 4.389 50 70 IIIARN CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1nc2ccccc2[nH]1 ZINC000218354226 557194753 /nfs/dbraw/zinc/19/47/53/557194753.db2.gz SKTXFCLGWQPUEU-UTKZUKDTSA-N 0 0 438.959 4.468 50 70 IIIARN O=S(=O)(/C=C/c1ccccc1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1 ZINC000217803539 569453534 /nfs/dbraw/zinc/45/35/34/569453534.db2.gz USWMVLAYGJYAAB-SZEUEKNRSA-N 0 0 427.501 4.131 50 70 IIIARN Cn1nc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1C1CC1 ZINC000217897776 569454666 /nfs/dbraw/zinc/45/46/66/569454666.db2.gz NBXNGSRVTZJFKY-UHFFFAOYSA-N 0 0 439.459 4.300 50 70 IIIARN COc1ccc(-c2cc(C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)[nH]n2)cc1OC ZINC000218241710 557184363 /nfs/dbraw/zinc/18/43/63/557184363.db2.gz AWPXRBCZKFFHFP-QFIPXVFZSA-N 0 0 433.512 4.108 50 70 IIIARN CCOC(=O)c1c[nH]c(=O)c2c1OC(=O)C[C@@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000218406171 557197157 /nfs/dbraw/zinc/19/71/57/557197157.db2.gz HRJWMTIRLAQGTP-CQSZACIVSA-N 0 0 441.524 4.293 50 70 IIIARN COc1cc2c(cc1OC)-c1n[nH]c(C(=O)N[C@H](c3nc4ccccc4n3C)C(C)C)c1C2 ZINC000218610289 557210130 /nfs/dbraw/zinc/21/01/30/557210130.db2.gz JDTMCDFRVVHFGF-NRFANRHFSA-N 0 0 445.523 4.012 50 70 IIIARN COC(=O)c1sccc1S(=O)(=O)N1CCS[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000217642545 569450757 /nfs/dbraw/zinc/45/07/57/569450757.db2.gz PMHHJTIRFAALDY-AWEZNQCLSA-N 0 0 438.379 4.278 50 70 IIIARN CCc1ccc(S(=O)(=O)N2CCC[C@@H](Cc3nc(-c4ccccc4F)no3)C2)s1 ZINC000217803365 569453543 /nfs/dbraw/zinc/45/35/43/569453543.db2.gz PVVMXIJMYMWPHV-AWEZNQCLSA-N 0 0 435.546 4.143 50 70 IIIARN Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)C(=O)c3c[nH]c4ccccc43)C2)n1 ZINC000217828980 569453811 /nfs/dbraw/zinc/45/38/11/569453811.db2.gz FNONKAAUAQODMW-KRWDZBQOSA-N 0 0 428.492 4.190 50 70 IIIARN