smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000001314272 551639956 /nfs/dbraw/zinc/63/99/56/551639956.db2.gz ODMPTMZAVMUCBV-KIHHCIJBSA-N 1 2 520.973 4.530 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000001314272 551639955 /nfs/dbraw/zinc/63/99/55/551639955.db2.gz ODMPTMZAVMUCBV-KIHHCIJBSA-N 1 2 520.973 4.530 50 5 KJBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000002430604 552117661 /nfs/dbraw/zinc/11/76/61/552117661.db2.gz HDQFFEWVVXIMCS-RZNYTTDSSA-N 1 2 542.979 4.571 50 5 KJBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000002430604 552117659 /nfs/dbraw/zinc/11/76/59/552117659.db2.gz HDQFFEWVVXIMCS-RZNYTTDSSA-N 1 2 542.979 4.571 50 5 KJBALO CCN(CCNc1nc(N2CCCCC2)[nH+]c(N2CCCCC2)n1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004083485 552434181 /nfs/dbraw/zinc/43/41/81/552434181.db2.gz FQBMETBXFMRIIF-UHFFFAOYSA-N 1 2 567.573 4.626 50 5 KJBALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000004122951 552441686 /nfs/dbraw/zinc/44/16/86/552441686.db2.gz KPKJXWMEWJYKFX-UHFFFAOYSA-N 1 2 533.614 4.619 50 5 KJBALO Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1ccc2[nH+]c(N3CCC(C)CC3)cc(C)c2c1 ZINC000004757644 552475926 /nfs/dbraw/zinc/47/59/26/552475926.db2.gz KJVVHFYAKMGTHP-UHFFFAOYSA-N 1 2 501.385 4.594 50 5 KJBALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000004788011 552482428 /nfs/dbraw/zinc/48/24/28/552482428.db2.gz WFIAONQEJBMYJO-UHFFFAOYSA-N 1 2 530.629 4.509 50 5 KJBALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000004788050 552482594 /nfs/dbraw/zinc/48/25/94/552482594.db2.gz IGUZJWKOOSBEGP-UHFFFAOYSA-N 1 2 544.656 4.755 50 5 KJBALO Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H]([NH+]5CCN(c6ccc([N+](=O)[O-])cc6)CC5)C4=O)cc3)sc2c1 ZINC000008414647 553010605 /nfs/dbraw/zinc/01/06/05/553010605.db2.gz OCPPKYLAFICUSP-XMMPIXPASA-N 1 2 527.606 4.634 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000013758466 553488589 /nfs/dbraw/zinc/48/85/89/553488589.db2.gz BMLVRFOSRIQLGW-KIHHCIJBSA-N 1 2 520.973 4.530 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000013758466 553488588 /nfs/dbraw/zinc/48/85/88/553488588.db2.gz BMLVRFOSRIQLGW-KIHHCIJBSA-N 1 2 520.973 4.530 50 5 KJBALO CN1CC[NH+](CCC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@H](C(C)(C)C)C3)CC1 ZINC000015946941 553544826 /nfs/dbraw/zinc/54/48/26/553544826.db2.gz ZKFCVUCBZHMYNA-SFHVURJKSA-N 1 2 527.691 4.636 50 5 KJBALO CN1CC[NH+](CCC(=O)Nc2sc3c(c2C(=O)Nc2cccc([N+](=O)[O-])c2)CC[C@@H](C(C)(C)C)C3)CC1 ZINC000015946943 553544812 /nfs/dbraw/zinc/54/48/12/553544812.db2.gz ZKFCVUCBZHMYNA-GOSISDBHSA-N 1 2 527.691 4.636 50 5 KJBALO CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CC[NH+]3CCOCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000015946945 553544820 /nfs/dbraw/zinc/54/48/20/553544820.db2.gz NLKILLAZINGLRW-QGZVFWFLSA-N 1 2 514.648 4.720 50 5 KJBALO CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CC[NH+]3CCOCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000015946947 553544851 /nfs/dbraw/zinc/54/48/51/553544851.db2.gz NLKILLAZINGLRW-KRWDZBQOSA-N 1 2 514.648 4.720 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015989072 553549240 /nfs/dbraw/zinc/54/92/40/553549240.db2.gz BMLVRFOSRIQLGW-KEZOAJOQSA-N 1 2 520.973 4.530 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015989072 553549239 /nfs/dbraw/zinc/54/92/39/553549239.db2.gz BMLVRFOSRIQLGW-KEZOAJOQSA-N 1 2 520.973 4.530 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015998919 553549480 /nfs/dbraw/zinc/54/94/80/553549480.db2.gz ODMPTMZAVMUCBV-KEZOAJOQSA-N 1 2 520.973 4.530 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015998919 553549477 /nfs/dbraw/zinc/54/94/77/553549477.db2.gz ODMPTMZAVMUCBV-KEZOAJOQSA-N 1 2 520.973 4.530 50 5 KJBALO CCOC(=O)c1ccc(-n2c(C[NH+]3CCC(Cc4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000020155113 553598904 /nfs/dbraw/zinc/59/89/04/553598904.db2.gz IKMZHVDIKJWOQS-UHFFFAOYSA-N 1 2 526.593 4.925 50 5 KJBALO COc1c2c(cc3c1[C@H](CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C)[N@@H+](C)CC3)OCO2 ZINC000020411458 553646341 /nfs/dbraw/zinc/64/63/41/553646341.db2.gz CTINTHRDYNWNKQ-INIZCTEOSA-N 1 2 513.547 4.957 50 5 biogenic KJBALO COc1c2c(cc3c1[C@H](CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C)[N@H+](C)CC3)OCO2 ZINC000020411458 553646339 /nfs/dbraw/zinc/64/63/39/553646339.db2.gz CTINTHRDYNWNKQ-INIZCTEOSA-N 1 2 513.547 4.957 50 5 biogenic KJBALO COc1c2c(cc3c1[C@@H](CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C)[N@@H+](C)CC3)OCO2 ZINC000020411460 553646242 /nfs/dbraw/zinc/64/62/42/553646242.db2.gz CTINTHRDYNWNKQ-MRXNPFEDSA-N 1 2 513.547 4.957 50 5 biogenic KJBALO COc1c2c(cc3c1[C@@H](CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C)[N@H+](C)CC3)OCO2 ZINC000020411460 553646241 /nfs/dbraw/zinc/64/62/41/553646241.db2.gz CTINTHRDYNWNKQ-MRXNPFEDSA-N 1 2 513.547 4.957 50 5 biogenic KJBALO O=C1C[C@@H](c2ccccc2)C(=O)N1c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000020740490 553694823 /nfs/dbraw/zinc/69/48/23/553694823.db2.gz DNTRNBPUHSOLLS-QHCPKHFHSA-N 1 2 504.974 4.618 50 5 KJBALO NC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153837 553771105 /nfs/dbraw/zinc/77/11/05/553771105.db2.gz ZQSRRLMZQZAKSG-UHFFFAOYSA-N 1 2 509.587 4.917 50 5 KJBALO NC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153837 553771104 /nfs/dbraw/zinc/77/11/04/553771104.db2.gz ZQSRRLMZQZAKSG-UHFFFAOYSA-N 1 2 509.587 4.917 50 5 KJBALO Cc1ccccc1CSC1=[NH+][C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000033357602 553949425 /nfs/dbraw/zinc/94/94/25/553949425.db2.gz AAXDXXOKSULCPS-SZPZYZBQSA-N 1 2 574.575 4.679 50 5 KJBALO Cc1ccccc1CSC1=[NH+][C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000033357603 553949363 /nfs/dbraw/zinc/94/93/63/553949363.db2.gz AAXDXXOKSULCPS-FGZHOGPDSA-N 1 2 574.575 4.679 50 5 KJBALO Cc1ccccc1CSC1=[NH+][C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)NC(=O)NC2=O)[C@H](c2cccc([N+](=O)[O-])c2)N1 ZINC000033357604 553949264 /nfs/dbraw/zinc/94/92/64/553949264.db2.gz AAXDXXOKSULCPS-VXKWHMMOSA-N 1 2 574.575 4.679 50 5 KJBALO Cc1ccc(C(=O)N2CCc3[nH+]c(N(C)Cc4ccccc4)nc(N4CCC(C)CC4)c3C2)cc1[N+](=O)[O-] ZINC000034756262 553999144 /nfs/dbraw/zinc/99/91/44/553999144.db2.gz FBPOBIDWFGLPPK-UHFFFAOYSA-N 1 2 514.630 4.764 50 5 KJBALO O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000034764033 554002624 /nfs/dbraw/zinc/00/26/24/554002624.db2.gz GCGDGWGCFNHJSR-DAXSKMNVSA-N 1 2 513.019 4.884 50 5 KJBALO O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034764037 554002658 /nfs/dbraw/zinc/00/26/58/554002658.db2.gz GCGDGWGCFNHJSR-QPJJXVBHSA-N 1 2 513.019 4.884 50 5 KJBALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000035872511 554087023 /nfs/dbraw/zinc/08/70/23/554087023.db2.gz LWPMDSJWLKOZOL-SANMLTNESA-N 1 2 512.610 4.568 50 5 KJBALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccccc1)NCC[NH+]1CCOCC1 ZINC000035872512 554087081 /nfs/dbraw/zinc/08/70/81/554087081.db2.gz LWPMDSJWLKOZOL-AREMUKBSSA-N 1 2 512.610 4.568 50 5 KJBALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCC[NH+]1CCOCC1 ZINC000035872584 554087260 /nfs/dbraw/zinc/08/72/60/554087260.db2.gz RRUQCGXKHYBFJY-SANMLTNESA-N 1 2 530.600 4.707 50 5 KJBALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1ccc(F)cc1)NCC[NH+]1CCOCC1 ZINC000035872585 554087251 /nfs/dbraw/zinc/08/72/51/554087251.db2.gz RRUQCGXKHYBFJY-AREMUKBSSA-N 1 2 530.600 4.707 50 5 KJBALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCC[NH+]1CCOCC1 ZINC000035872634 554087284 /nfs/dbraw/zinc/08/72/84/554087284.db2.gz FEBQGVSMZBQFED-SANMLTNESA-N 1 2 530.600 4.707 50 5 KJBALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12)c1cccc(F)c1)NCC[NH+]1CCOCC1 ZINC000035872635 554087319 /nfs/dbraw/zinc/08/73/19/554087319.db2.gz FEBQGVSMZBQFED-AREMUKBSSA-N 1 2 530.600 4.707 50 5 KJBALO Cc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(C(F)(F)F)c3)CC2)cc1[N+](=O)[O-] ZINC000035887741 554088817 /nfs/dbraw/zinc/08/88/17/554088817.db2.gz FQRJCWXFVMGWJS-UHFFFAOYSA-N 1 2 513.520 4.882 50 5 KJBALO O=C(c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000035893152 554091442 /nfs/dbraw/zinc/09/14/42/554091442.db2.gz QJBCIPAVXSYAMN-UHFFFAOYSA-N 1 2 515.517 4.948 50 5 KJBALO O=C(c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037399528 554241713 /nfs/dbraw/zinc/24/17/13/554241713.db2.gz ISXQHWUYYLMBHX-UHFFFAOYSA-N 1 2 515.517 4.948 50 5 KJBALO CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC2C[NH+](C(c3ccccc3)c3ccccc3)C2)=C(N)N1 ZINC000038141705 554265207 /nfs/dbraw/zinc/26/52/07/554265207.db2.gz ZKFQEACEUNWPMT-NDEPHWFRSA-N 1 2 582.657 4.695 50 5 world KJBALO CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC2C[NH+](C(c3ccccc3)c3ccccc3)C2)=C(N)N1 ZINC000038141706 554265224 /nfs/dbraw/zinc/26/52/24/554265224.db2.gz ZKFQEACEUNWPMT-MUUNZHRXSA-N 1 2 582.657 4.695 50 5 world KJBALO CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Sc3nncn3C)c([N+](=O)[O-])c1)C[N@H+](Cc1ccccc1)CC2 ZINC000053390211 554348455 /nfs/dbraw/zinc/34/84/55/554348455.db2.gz PWUJLRIBVRETRH-UHFFFAOYSA-N 1 2 578.676 4.923 50 5 KJBALO CCOC(=O)c1c2c(sc1NC(=O)c1ccc(Sc3nncn3C)c([N+](=O)[O-])c1)C[N@@H+](Cc1ccccc1)CC2 ZINC000053390211 554348452 /nfs/dbraw/zinc/34/84/52/554348452.db2.gz PWUJLRIBVRETRH-UHFFFAOYSA-N 1 2 578.676 4.923 50 5 KJBALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2cc1OC ZINC000059620428 554413955 /nfs/dbraw/zinc/41/39/55/554413955.db2.gz TXYJPTIAKVIFME-UHFFFAOYSA-N 1 2 539.566 4.569 50 5 biogenic KJBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)C(C)C)CC2)cc1 ZINC000085421936 553681416 /nfs/dbraw/zinc/68/14/16/553681416.db2.gz JXZRGBMKFAWTMG-UHFFFAOYSA-N 1 2 513.598 4.885 50 5 KJBALO O=C(C[C@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-])NCC[NH+]1CCOCC1 ZINC000096275562 553732709 /nfs/dbraw/zinc/73/27/09/553732709.db2.gz CQFGAGRHTKFGDJ-SANMLTNESA-N 1 2 512.610 4.568 50 5 KJBALO O=C(C[C@@H](c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1[N+](=O)[O-])NCC[NH+]1CCOCC1 ZINC000096275563 553732698 /nfs/dbraw/zinc/73/26/98/553732698.db2.gz CQFGAGRHTKFGDJ-AREMUKBSSA-N 1 2 512.610 4.568 50 5 KJBALO Cc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000096275968 553732963 /nfs/dbraw/zinc/73/29/63/553732963.db2.gz YHASZBHURNIWGK-HHHXNRCGSA-N 1 2 526.637 4.877 50 5 KJBALO Cc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cn(Cc3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 ZINC000096275969 553732984 /nfs/dbraw/zinc/73/29/84/553732984.db2.gz YHASZBHURNIWGK-MHZLTWQESA-N 1 2 526.637 4.877 50 5 KJBALO O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(OCc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000096276847 553733824 /nfs/dbraw/zinc/73/38/24/553733824.db2.gz OROIYSUDXSJXDM-AREMUKBSSA-N 1 2 528.609 4.626 50 5 KJBALO O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(OCc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000096276848 553733784 /nfs/dbraw/zinc/73/37/84/553733784.db2.gz OROIYSUDXSJXDM-SANMLTNESA-N 1 2 528.609 4.626 50 5 KJBALO O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000096276851 553733858 /nfs/dbraw/zinc/73/38/58/553733858.db2.gz VKSRUMMKZJMJGP-RUZDIDTESA-N 1 2 514.582 4.839 50 5 KJBALO O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Oc2ccccc2)c1)NCC[NH+]1CCOCC1 ZINC000096276852 553733773 /nfs/dbraw/zinc/73/37/73/553733773.db2.gz VKSRUMMKZJMJGP-VWLOTQADSA-N 1 2 514.582 4.839 50 5 KJBALO O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1)NCC[NH+]1CCOCC1 ZINC000096277096 553734043 /nfs/dbraw/zinc/73/40/43/553734043.db2.gz IIBSOBQXRMELPF-MHZLTWQESA-N 1 2 530.600 4.707 50 5 KJBALO O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc([N+](=O)[O-])cc1)NCC[NH+]1CCOCC1 ZINC000096277097 553734011 /nfs/dbraw/zinc/73/40/11/553734011.db2.gz IIBSOBQXRMELPF-HHHXNRCGSA-N 1 2 530.600 4.707 50 5 KJBALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccc(C(C)=O)cc4)cn32)CC1 ZINC000096291280 553745118 /nfs/dbraw/zinc/74/51/18/553745118.db2.gz NTGSDQYTDCPWMT-UHFFFAOYSA-N 1 2 511.582 4.833 50 5 KJBALO COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2C[NH+]2CCN(C(=O)C3CC3)CC2)cc1 ZINC000096292314 553746233 /nfs/dbraw/zinc/74/62/33/553746233.db2.gz VFQAKJJRBDWRBX-UHFFFAOYSA-N 1 2 511.582 4.639 50 5 KJBALO COCC(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000096292461 553746568 /nfs/dbraw/zinc/74/65/68/553746568.db2.gz RZEWIBKGCGZZQB-UHFFFAOYSA-N 1 2 519.989 4.521 50 5 KJBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000100875053 554503398 /nfs/dbraw/zinc/50/33/98/554503398.db2.gz XVJOAUBMQQEVCZ-NDBXHCKUSA-N 1 2 528.952 4.711 50 5 KJBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000100875053 554503391 /nfs/dbraw/zinc/50/33/91/554503391.db2.gz XVJOAUBMQQEVCZ-NDBXHCKUSA-N 1 2 528.952 4.711 50 5 KJBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000100875057 554503342 /nfs/dbraw/zinc/50/33/42/554503342.db2.gz XVJOAUBMQQEVCZ-LIONHTAISA-N 1 2 528.952 4.711 50 5 KJBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000100875057 554503339 /nfs/dbraw/zinc/50/33/39/554503339.db2.gz XVJOAUBMQQEVCZ-LIONHTAISA-N 1 2 528.952 4.711 50 5 KJBALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101145322 554655914 /nfs/dbraw/zinc/65/59/14/554655914.db2.gz AWAVSSVWQXYSBA-KIHHCIJBSA-N 1 2 548.477 4.768 50 5 KJBALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101145322 554655911 /nfs/dbraw/zinc/65/59/11/554655911.db2.gz AWAVSSVWQXYSBA-KIHHCIJBSA-N 1 2 548.477 4.768 50 5 KJBALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101145326 554655885 /nfs/dbraw/zinc/65/58/85/554655885.db2.gz AWAVSSVWQXYSBA-KEZOAJOQSA-N 1 2 548.477 4.768 50 5 KJBALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101145326 554655882 /nfs/dbraw/zinc/65/58/82/554655882.db2.gz AWAVSSVWQXYSBA-KEZOAJOQSA-N 1 2 548.477 4.768 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101170747 554661797 /nfs/dbraw/zinc/66/17/97/554661797.db2.gz HYRGEAAUZBBSMI-KIHHCIJBSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101170747 554661795 /nfs/dbraw/zinc/66/17/95/554661795.db2.gz HYRGEAAUZBBSMI-KIHHCIJBSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101170749 554661718 /nfs/dbraw/zinc/66/17/18/554661718.db2.gz HYRGEAAUZBBSMI-KEZOAJOQSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101170749 554661714 /nfs/dbraw/zinc/66/17/14/554661714.db2.gz HYRGEAAUZBBSMI-KEZOAJOQSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101175383 554663355 /nfs/dbraw/zinc/66/33/55/554663355.db2.gz KCIYEHVENDTMCT-KIHHCIJBSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101175383 554663353 /nfs/dbraw/zinc/66/33/53/554663353.db2.gz KCIYEHVENDTMCT-KIHHCIJBSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101175390 554663365 /nfs/dbraw/zinc/66/33/65/554663365.db2.gz KCIYEHVENDTMCT-KEZOAJOQSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101175390 554663363 /nfs/dbraw/zinc/66/33/63/554663363.db2.gz KCIYEHVENDTMCT-KEZOAJOQSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000101175925 554663903 /nfs/dbraw/zinc/66/39/03/554663903.db2.gz HHRJCHMGVPRDHW-KIHHCIJBSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000101175925 554663901 /nfs/dbraw/zinc/66/39/01/554663901.db2.gz HHRJCHMGVPRDHW-KIHHCIJBSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000101175926 554663831 /nfs/dbraw/zinc/66/38/31/554663831.db2.gz HHRJCHMGVPRDHW-KEZOAJOQSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000101175926 554663828 /nfs/dbraw/zinc/66/38/28/554663828.db2.gz HHRJCHMGVPRDHW-KEZOAJOQSA-N 1 2 532.915 4.541 50 5 KJBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@H+]21 ZINC000101255943 554697067 /nfs/dbraw/zinc/69/70/67/554697067.db2.gz HDQFFEWVVXIMCS-JMBFNUQRSA-N 1 2 542.979 4.571 50 5 KJBALO Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCC[N@@H+]21 ZINC000101255943 554697066 /nfs/dbraw/zinc/69/70/66/554697066.db2.gz HDQFFEWVVXIMCS-JMBFNUQRSA-N 1 2 542.979 4.571 50 5 KJBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000101263514 554697891 /nfs/dbraw/zinc/69/78/91/554697891.db2.gz BAESHRZXCGUVQV-DJLQPTFLSA-N 1 2 542.551 4.972 50 5 KJBALO O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000101263514 554697889 /nfs/dbraw/zinc/69/78/89/554697889.db2.gz BAESHRZXCGUVQV-DJLQPTFLSA-N 1 2 542.551 4.972 50 5 KJBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000101359828 554741704 /nfs/dbraw/zinc/74/17/04/554741704.db2.gz ZNOMBJXCCMRLER-NDBXHCKUSA-N 1 2 578.503 4.776 50 5 KJBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000101359828 554741701 /nfs/dbraw/zinc/74/17/01/554741701.db2.gz ZNOMBJXCCMRLER-NDBXHCKUSA-N 1 2 578.503 4.776 50 5 KJBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000101359833 554741771 /nfs/dbraw/zinc/74/17/71/554741771.db2.gz ZNOMBJXCCMRLER-LIONHTAISA-N 1 2 578.503 4.776 50 5 KJBALO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000101359833 554741769 /nfs/dbraw/zinc/74/17/69/554741769.db2.gz ZNOMBJXCCMRLER-LIONHTAISA-N 1 2 578.503 4.776 50 5 KJBALO CC[N@@H+](CCCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)c1ccccc1 ZINC000101501482 554788705 /nfs/dbraw/zinc/78/87/05/554788705.db2.gz BVNVVAXFOUZZON-UHFFFAOYSA-N 1 2 532.652 4.948 50 5 KJBALO CC[N@H+](CCCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)c1ccccc1 ZINC000101501482 554788702 /nfs/dbraw/zinc/78/87/02/554788702.db2.gz BVNVVAXFOUZZON-UHFFFAOYSA-N 1 2 532.652 4.948 50 5 KJBALO O=C1C[C@H](c2ccccc2)C(=O)N1c1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1 ZINC000101638991 554813876 /nfs/dbraw/zinc/81/38/76/554813876.db2.gz DNTRNBPUHSOLLS-HSZRJFAPSA-N 1 2 504.974 4.618 50 5 KJBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000101890116 554846532 /nfs/dbraw/zinc/84/65/32/554846532.db2.gz OEVKVOMNSJQPAM-AREMUKBSSA-N 1 2 537.617 4.509 50 5 KJBALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000101890116 554846530 /nfs/dbraw/zinc/84/65/30/554846530.db2.gz OEVKVOMNSJQPAM-AREMUKBSSA-N 1 2 537.617 4.509 50 5 KJBALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000101890122 554846517 /nfs/dbraw/zinc/84/65/17/554846517.db2.gz OEVKVOMNSJQPAM-SANMLTNESA-N 1 2 537.617 4.509 50 5 KJBALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000101890122 554846516 /nfs/dbraw/zinc/84/65/16/554846516.db2.gz OEVKVOMNSJQPAM-SANMLTNESA-N 1 2 537.617 4.509 50 5 KJBALO C[C@@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000101890846 554846492 /nfs/dbraw/zinc/84/64/92/554846492.db2.gz KYRLCEPTVIZFPU-DWXRJYCRSA-N 1 2 537.617 4.508 50 5 KJBALO C[C@@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000101890846 554846490 /nfs/dbraw/zinc/84/64/90/554846490.db2.gz KYRLCEPTVIZFPU-DWXRJYCRSA-N 1 2 537.617 4.508 50 5 KJBALO C[C@H]1CN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000101890852 554846414 /nfs/dbraw/zinc/84/64/14/554846414.db2.gz KYRLCEPTVIZFPU-QYBDOPJKSA-N 1 2 537.617 4.508 50 5 KJBALO C[C@H]1CN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000101890852 554846411 /nfs/dbraw/zinc/84/64/11/554846411.db2.gz KYRLCEPTVIZFPU-QYBDOPJKSA-N 1 2 537.617 4.508 50 5 KJBALO CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000102132343 554886465 /nfs/dbraw/zinc/88/64/65/554886465.db2.gz RNRBBFIGYCCMAB-UHFFFAOYSA-N 1 2 574.682 4.853 50 5 KJBALO Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H]([NH+]5CCN(c6ccc([N+](=O)[O-])cc6)CC5)C4=O)cc3)sc2c1 ZINC000102426062 554926161 /nfs/dbraw/zinc/92/61/61/554926161.db2.gz OCPPKYLAFICUSP-DEOSSOPVSA-N 1 2 527.606 4.634 50 5 KJBALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2cc1OC ZINC000102455026 554934397 /nfs/dbraw/zinc/93/43/97/554934397.db2.gz KTOUBDYTONPAPJ-UHFFFAOYSA-N 1 2 548.508 4.929 50 5 KJBALO CC[N@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)c5ccc(C)c([N+](=O)[O-])c5)CC4)c32)C1 ZINC000103037227 555223335 /nfs/dbraw/zinc/22/33/35/555223335.db2.gz MAPMOOKWMCPFQD-UHFFFAOYSA-N 1 2 556.692 4.839 50 5 KJBALO CC[N@@H+]1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)c5ccc(C)c([N+](=O)[O-])c5)CC4)c32)C1 ZINC000103037227 555223333 /nfs/dbraw/zinc/22/33/33/555223333.db2.gz MAPMOOKWMCPFQD-UHFFFAOYSA-N 1 2 556.692 4.839 50 5 KJBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000103039950 555224550 /nfs/dbraw/zinc/22/45/50/555224550.db2.gz 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O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247307188 572241207 /nfs/dbraw/zinc/24/12/07/572241207.db2.gz HHRJCHMGVPRDHW-YCAMKHIRSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247307188 572241203 /nfs/dbraw/zinc/24/12/03/572241203.db2.gz HHRJCHMGVPRDHW-YCAMKHIRSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247309024 572241263 /nfs/dbraw/zinc/24/12/63/572241263.db2.gz HYRGEAAUZBBSMI-LWSSLDFYSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247309024 572241260 /nfs/dbraw/zinc/24/12/60/572241260.db2.gz HYRGEAAUZBBSMI-LWSSLDFYSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247309036 572241245 /nfs/dbraw/zinc/24/12/45/572241245.db2.gz HYRGEAAUZBBSMI-YCAMKHIRSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247309036 572241243 /nfs/dbraw/zinc/24/12/43/572241243.db2.gz HYRGEAAUZBBSMI-YCAMKHIRSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247316067 572241164 /nfs/dbraw/zinc/24/11/64/572241164.db2.gz KCIYEHVENDTMCT-LWSSLDFYSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247316067 572241160 /nfs/dbraw/zinc/24/11/60/572241160.db2.gz KCIYEHVENDTMCT-LWSSLDFYSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247316078 572241322 /nfs/dbraw/zinc/24/13/22/572241322.db2.gz KCIYEHVENDTMCT-YCAMKHIRSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247316078 572241320 /nfs/dbraw/zinc/24/13/20/572241320.db2.gz KCIYEHVENDTMCT-YCAMKHIRSA-N 1 2 532.915 4.541 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247328258 572241527 /nfs/dbraw/zinc/24/15/27/572241527.db2.gz ODMPTMZAVMUCBV-LWSSLDFYSA-N 1 2 520.973 4.530 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247328258 572241525 /nfs/dbraw/zinc/24/15/25/572241525.db2.gz ODMPTMZAVMUCBV-LWSSLDFYSA-N 1 2 520.973 4.530 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247328266 572241490 /nfs/dbraw/zinc/24/14/90/572241490.db2.gz ODMPTMZAVMUCBV-YCAMKHIRSA-N 1 2 520.973 4.530 50 5 KJBALO O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247328266 572241487 /nfs/dbraw/zinc/24/14/87/572241487.db2.gz ODMPTMZAVMUCBV-YCAMKHIRSA-N 1 2 520.973 4.530 50 5 KJBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248133327 572254724 /nfs/dbraw/zinc/25/47/24/572254724.db2.gz XVJOAUBMQQEVCZ-FQUZAXHOSA-N 1 2 528.952 4.711 50 5 KJBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000248133327 572254722 /nfs/dbraw/zinc/25/47/22/572254722.db2.gz XVJOAUBMQQEVCZ-FQUZAXHOSA-N 1 2 528.952 4.711 50 5 KJBALO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Cl)cc3)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O 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KJBALO Cc1c2c(ccc1Cl)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCC[N@@H+]21 ZINC000253487233 572290355 /nfs/dbraw/zinc/29/03/55/572290355.db2.gz HDQFFEWVVXIMCS-WYDAKKJLSA-N 1 2 542.979 4.571 50 5 KJBALO