smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514293034 1071086573 /nfs/dbraw/zinc/08/65/73/1071086573.db2.gz QUDGUSLNMJGJKV-HNNXBMFYSA-N 0 0 552.554 5.439 20 5 KKBDRN COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2C2CCCCC2)c1 ZINC000514299786 1071090458 /nfs/dbraw/zinc/09/04/58/1071090458.db2.gz IONKPZQIAFCZLP-KRWDZBQOSA-N 0 0 510.620 5.432 20 5 KKBDRN CCCCn1c(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)nnc1[C@@H](CC)N(C)C ZINC000514375004 1071097250 /nfs/dbraw/zinc/09/72/50/1071097250.db2.gz JOILJSRBTCNDCM-OAHLLOKOSA-N 0 0 578.331 5.255 20 5 KKBDRN CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1-c1ccc(OC)cc1)N(C)C ZINC000514375916 1071099020 /nfs/dbraw/zinc/09/90/20/1071099020.db2.gz WRUIFIHYTLAKQN-VBKZILBWSA-N 0 0 552.579 5.335 20 5 KKBDRN COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2C2CCCCC2)c1 ZINC000514383032 1071102582 /nfs/dbraw/zinc/10/25/82/1071102582.db2.gz BGSMXNYQQHNDNX-MRXNPFEDSA-N 0 0 545.065 6.085 20 5 KKBDRN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)C1CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC1)CC2 ZINC000514403033 1071110596 /nfs/dbraw/zinc/11/05/96/1071110596.db2.gz PKXMORYNFTWTSJ-HKBQPEDESA-N 0 0 654.811 5.239 20 5 KKBDRN COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C1CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC1)CC2 ZINC000514403034 1071110702 /nfs/dbraw/zinc/11/07/02/1071110702.db2.gz PKXMORYNFTWTSJ-WJOKGBTCSA-N 0 0 654.811 5.239 20 5 KKBDRN C[C@@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514393809 1071115736 /nfs/dbraw/zinc/11/57/36/1071115736.db2.gz LAZDPOXZRYAICF-BZUAXINKSA-N 0 0 552.579 5.448 20 5 KKBDRN Cc1ccc([O-])c[n+]1C(C(=O)c1cccc([N+](=O)[O-])c1)C(=S)Nc1ccc(Oc2ccccc2)cc1 ZINC000920484867 1071204892 /nfs/dbraw/zinc/20/48/92/1071204892.db2.gz YSBDXRRAIBPIIM-UHFFFAOYSA-O 0 0 500.556 6.012 20 5 KKBDRN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H](Sc1nncn1CCc1cccs1)c1ccccc1 ZINC000011105624 1071301774 /nfs/dbraw/zinc/30/17/74/1071301774.db2.gz SUTHLLBBKNQYDL-FQEVSTJZSA-N 0 0 500.005 5.616 20 5 KKBDRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOc2cc(-c3ccccc3)[nH]n2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000072283933 553646854 /nfs/dbraw/zinc/64/68/54/553646854.db2.gz OOKHXFXYNBTHHR-LJAQVGFWSA-N 0 0 574.634 5.575 20 5 KKBDRN COc1cccc(NCc2nnc(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2C2CCCCC2)c1 ZINC000514384315 1071104190 /nfs/dbraw/zinc/10/41/90/1071104190.db2.gz NXVJUHZUONCBNN-UHFFFAOYSA-N 0 0 521.603 5.655 20 5 KKBDRN O=C(CSc1ccccc1C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)NC12CC3CC(CC(C3)C1)C2 ZINC000514403328 1071110760 /nfs/dbraw/zinc/11/07/60/1071110760.db2.gz SYOWKSIGTMJMFY-UHFFFAOYSA-N 0 0 612.755 5.314 20 5 KKBDRN COc1ccc([C@@H]2CCCN2C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1OC ZINC000514394031 1071115742 /nfs/dbraw/zinc/11/57/42/1071115742.db2.gz GGWYRGBJFJSIKA-IBGZPJMESA-N 0 0 507.509 5.211 20 5 KKBDRN O=C(c1c2ccccc2nc2c1CCC/C2=C/c1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)N2CCCC2)CC1 ZINC000514393423 1071116391 /nfs/dbraw/zinc/11/63/91/1071116391.db2.gz ANARBAPFBBVEOF-ATJXCDBQSA-N 0 0 524.621 5.495 20 5 KKBDRN Cc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n(CC(C)C)c1C ZINC000514405124 1071118665 /nfs/dbraw/zinc/11/86/65/1071118665.db2.gz PXGMKJFEEOXJNK-UHFFFAOYSA-N 0 0 520.247 5.320 20 5 KKBDRN C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514375187 1071097095 /nfs/dbraw/zinc/09/70/95/1071097095.db2.gz LRUMRNGXRPHZMO-QGZVFWFLSA-N 0 0 654.693 5.127 20 5 KKBDRN C[C@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514393810 1071115714 /nfs/dbraw/zinc/11/57/14/1071115714.db2.gz LAZDPOXZRYAICF-OAGGEKHMSA-N 0 0 552.579 5.448 20 5 KKBDRN C[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000017757940 1071120930 /nfs/dbraw/zinc/12/09/30/1071120930.db2.gz UGYZEGBMASYYKQ-AWEZNQCLSA-N 0 0 500.005 5.601 20 5 KKBDRN Cc1csc(Sc2ccc(C(=O)N[C@@H](c3nccn3C)c3ccc(Cl)cc3)cc2[N+](=O)[O-])n1 ZINC000033232602 1071194825 /nfs/dbraw/zinc/19/48/25/1071194825.db2.gz NCZZJAZZBZVNNP-LJQANCHMSA-N 0 0 500.005 5.417 20 5 KKBDRN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOc2cc(-c3ccccc3)[nH]n2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000072283938 1069682799 /nfs/dbraw/zinc/68/27/99/1069682799.db2.gz OOKHXFXYNBTHHR-GDLZYMKVSA-N 0 0 574.634 5.575 20 5 KKBDRN COc1ccc([C@H]2CCCN2C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1OC ZINC000514394032 1071115789 /nfs/dbraw/zinc/11/57/89/1071115789.db2.gz GGWYRGBJFJSIKA-LJQANCHMSA-N 0 0 507.509 5.211 20 5 KKBDRN C[C@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000036794896 1071296924 /nfs/dbraw/zinc/29/69/24/1071296924.db2.gz UTKYCCCOSKTERD-AWEZNQCLSA-N 0 0 500.005 5.736 20 5 KKBDRN C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514293041 1071086751 /nfs/dbraw/zinc/08/67/51/1071086751.db2.gz QUDGUSLNMJGJKV-OAHLLOKOSA-N 0 0 552.554 5.439 20 5 KKBDRN CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1-c1ccc(OC)cc1)N(C)C ZINC000514375918 1071099173 /nfs/dbraw/zinc/09/91/73/1071099173.db2.gz WRUIFIHYTLAKQN-XOBRGWDASA-N 0 0 552.579 5.335 20 5 KKBDRN COc1cccc(NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)n2C2CCCCC2)c1 ZINC000514383897 1071104042 /nfs/dbraw/zinc/10/40/42/1071104042.db2.gz HKOYUFZGVVSSHY-UHFFFAOYSA-N 0 0 526.619 5.052 20 5 KKBDRN C[C@@H](Sc1nnc(N2CCC(C)CC2)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514393432 1071116231 /nfs/dbraw/zinc/11/62/31/1071116231.db2.gz AURHOGKSVAJSLQ-OAHLLOKOSA-N 0 0 538.552 5.202 20 5 KKBDRN C[C@H](Sc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000514394155 1071114781 /nfs/dbraw/zinc/11/47/81/1071114781.db2.gz RLVAHFTZAGYBBA-BBWFWOEESA-N 0 0 509.592 5.213 20 5 KKBDRN C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514303901 1071094574 /nfs/dbraw/zinc/09/45/74/1071094574.db2.gz QGYAASHVBUCPCO-INIZCTEOSA-N 0 0 534.564 5.300 20 5 KKBDRN C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000514382716 1071103338 /nfs/dbraw/zinc/10/33/38/1071103338.db2.gz BDFLDLWWELQWIK-MRXNPFEDSA-N 0 0 559.574 6.084 20 5 KKBDRN C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000514382715 1071103413 /nfs/dbraw/zinc/10/34/13/1071103413.db2.gz BDFLDLWWELQWIK-INIZCTEOSA-N 0 0 559.574 6.084 20 5 KKBDRN Cc1ccc(NC(=O)[C@H](Sc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000514402904 1071111716 /nfs/dbraw/zinc/11/17/16/1071111716.db2.gz HAEVDNKZTFNYFI-XUZZJYLKSA-N 0 0 536.658 5.136 20 5 KKBDRN C[C@H](Sc1nnc(N2CCC(C)CC2)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514393431 1071116294 /nfs/dbraw/zinc/11/62/94/1071116294.db2.gz AURHOGKSVAJSLQ-HNNXBMFYSA-N 0 0 538.552 5.202 20 5 KKBDRN COc1cccc(NCc2nnc(SCC(=O)N(C)c3ccc([N+](=O)[O-])cc3)n2C2CCCCC2)c1 ZINC000514405663 1071119340 /nfs/dbraw/zinc/11/93/40/1071119340.db2.gz XDIBJJITRSEPGU-UHFFFAOYSA-N 0 0 510.620 5.067 20 5 KKBDRN COc1cc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C2CCCCC2)cc(OC)c1OC ZINC000514375113 1071097155 /nfs/dbraw/zinc/09/71/55/1071097155.db2.gz LABZEKLBIWFSGY-UHFFFAOYSA-N 0 0 527.603 5.115 20 5 KKBDRN CCCCn1c(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)nnc1[C@H](CC)N(C)C ZINC000514375001 1071097376 /nfs/dbraw/zinc/09/73/76/1071097376.db2.gz JOILJSRBTCNDCM-HNNXBMFYSA-N 0 0 578.331 5.255 20 5 KKBDRN COc1cc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000514391558 1071108291 /nfs/dbraw/zinc/10/82/91/1071108291.db2.gz LJDAUEWUQFMZIZ-GOSISDBHSA-N 0 0 525.993 5.387 20 5 KKBDRN Cc1ccc(NC(=O)[C@@H](Sc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000514402903 1071111689 /nfs/dbraw/zinc/11/16/89/1071111689.db2.gz HAEVDNKZTFNYFI-URXFXBBRSA-N 0 0 536.658 5.136 20 5 KKBDRN Cc1csc(N(C(=O)C2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)c2ccccc2)n1 ZINC000514296881 1071089313 /nfs/dbraw/zinc/08/93/13/1071089313.db2.gz RHDQFZBLKUVOIB-UHFFFAOYSA-N 0 0 569.709 5.116 20 5 KKBDRN C[C@@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000514394156 1071114880 /nfs/dbraw/zinc/11/48/80/1071114880.db2.gz RLVAHFTZAGYBBA-BRWVUGGUSA-N 0 0 509.592 5.213 20 5 KKBDRN C[C@@H](Sc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000514394157 1071115014 /nfs/dbraw/zinc/11/50/14/1071115014.db2.gz RLVAHFTZAGYBBA-IXDOHACOSA-N 0 0 509.592 5.213 20 5 KKBDRN C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000017757937 1071120937 /nfs/dbraw/zinc/12/09/37/1071120937.db2.gz UGYZEGBMASYYKQ-CQSZACIVSA-N 0 0 500.005 5.601 20 5 KKBDRN CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1S[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000514382747 1071103269 /nfs/dbraw/zinc/10/32/69/1071103269.db2.gz COVIOOPWQIVDCZ-INIZCTEOSA-N 0 0 542.643 5.042 20 5 KKBDRN COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2C2CCCCC2)c1 ZINC000514404046 1071112384 /nfs/dbraw/zinc/11/23/84/1071112384.db2.gz WKZHAEFQTKFSRO-QGZVFWFLSA-N 0 0 540.646 5.440 20 5 KKBDRN COCCN(C(=O)c1cc(C2CC2)nc2c1cnn2C(C)C)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000514381393 1071108911 /nfs/dbraw/zinc/10/89/11/1071108911.db2.gz CYNLTMANLLAPCR-UHFFFAOYSA-N 0 0 506.588 5.215 20 5 KKBDRN C[C@H](Sc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514393812 1071115883 /nfs/dbraw/zinc/11/58/83/1071115883.db2.gz LAZDPOXZRYAICF-XHSDSOJGSA-N 0 0 552.579 5.448 20 5 KKBDRN C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000017758105 1071121011 /nfs/dbraw/zinc/12/10/11/1071121011.db2.gz LRHGJKNKGMMINC-CQSZACIVSA-N 0 0 500.005 5.601 20 5 KKBDRN CCOc1ccc2c(c1)c(=N)c1ccc(N)cc1n2C(=O)c1c(C)nn(Cc2ccccc2Cl)c1C ZINC001197310216 1071301134 /nfs/dbraw/zinc/30/11/34/1071301134.db2.gz PLBPJRWWMIESAP-UHFFFAOYSA-N 0 0 500.002 5.458 20 5 KKBDRN COc1cccc(NCc2nnc(S[C@H](C)C(=O)Nc3cccc([N+](=O)[O-])c3)n2C2CCCCC2)c1 ZINC000514299787 1071090666 /nfs/dbraw/zinc/09/06/66/1071090666.db2.gz IONKPZQIAFCZLP-QGZVFWFLSA-N 0 0 510.620 5.432 20 5 KKBDRN COc1cccc(NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n2C2CCCCC2)c1 ZINC000514299822 1071090471 /nfs/dbraw/zinc/09/04/71/1071090471.db2.gz JFVZQSRIJGBIIF-UHFFFAOYSA-N 0 0 564.590 6.062 20 5 KKBDRN CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1S[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000514382748 1071103514 /nfs/dbraw/zinc/10/35/14/1071103514.db2.gz COVIOOPWQIVDCZ-MRXNPFEDSA-N 0 0 542.643 5.042 20 5 KKBDRN O=C(c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCC(C(=O)N2CCCC2)CC1 ZINC000514403377 1071110842 /nfs/dbraw/zinc/11/08/42/1071110842.db2.gz UGWGIJYGCGJKQU-UHFFFAOYSA-N 0 0 507.534 5.239 20 5 KKBDRN C[C@H](Sc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000514394158 1071115774 /nfs/dbraw/zinc/11/57/74/1071115774.db2.gz RLVAHFTZAGYBBA-ZACQAIPSSA-N 0 0 509.592 5.213 20 5 KKBDRN Cc1csc(Sc2ccc(C(=O)N[C@H](c3nccn3C)c3ccc(Cl)cc3)cc2[N+](=O)[O-])n1 ZINC000033232601 1071195543 /nfs/dbraw/zinc/19/55/43/1071195543.db2.gz NCZZJAZZBZVNNP-IBGZPJMESA-N 0 0 500.005 5.417 20 5 KKBDRN Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F ZINC000514293536 1071087492 /nfs/dbraw/zinc/08/74/92/1071087492.db2.gz VPPBNXJJGFNBDH-UHFFFAOYSA-N 0 0 534.564 5.219 20 5 KKBDRN COc1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3[N+](=O)[O-])n2C2CCCCC2)cc1OC ZINC000514290760 1071092542 /nfs/dbraw/zinc/09/25/42/1071092542.db2.gz AMNQTQDSEXZJMX-UHFFFAOYSA-N 0 0 511.604 5.415 20 5 KKBDRN CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1-c1ccc(OC)cc1)N(C)C ZINC000514375915 1071099136 /nfs/dbraw/zinc/09/91/36/1071099136.db2.gz WRUIFIHYTLAKQN-JLTOFOAXSA-N 0 0 552.579 5.335 20 5 KKBDRN Cc1sc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)n(C(C)C)c(=O)c2c1C ZINC000514376694 1071101042 /nfs/dbraw/zinc/10/10/42/1071101042.db2.gz PVAQNWOHVRWOAD-UHFFFAOYSA-N 0 0 500.524 5.314 20 5 KKBDRN COc1cccc(NCc2nnc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2C2CCCCC2)c1 ZINC000514383380 1071104095 /nfs/dbraw/zinc/10/40/95/1071104095.db2.gz CTOCPKILQYBHPM-UHFFFAOYSA-N 0 0 526.619 5.052 20 5 KKBDRN COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2C2CCCCC2)c1 ZINC000514404045 1071112496 /nfs/dbraw/zinc/11/24/96/1071112496.db2.gz WKZHAEFQTKFSRO-KRWDZBQOSA-N 0 0 540.646 5.440 20 5 KKBDRN Cc1ccc(NC(=O)[C@@H](Sc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000514402901 1071111770 /nfs/dbraw/zinc/11/17/70/1071111770.db2.gz HAEVDNKZTFNYFI-QPPBQGQZSA-N 0 0 536.658 5.136 20 5 KKBDRN Cc1ccc(NC(=O)[C@H](Sc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000514402905 1071111839 /nfs/dbraw/zinc/11/18/39/1071111839.db2.gz HAEVDNKZTFNYFI-ZJSXRUAMSA-N 0 0 536.658 5.136 20 5 KKBDRN C[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000017758108 1071121036 /nfs/dbraw/zinc/12/10/36/1071121036.db2.gz LRHGJKNKGMMINC-AWEZNQCLSA-N 0 0 500.005 5.601 20 5 KKBDRN O=C(Nc1cccc(C2SCCS2)c1)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000744289015 1071288989 /nfs/dbraw/zinc/28/89/89/1071288989.db2.gz NZEKVNRXVXEOQJ-UHFFFAOYSA-N 0 0 500.001 6.231 20 5 KKBDRN COc1ccc(-c2nnc(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2C2CCCCC2)cc1OC ZINC000514375246 1071096724 /nfs/dbraw/zinc/09/67/24/1071096724.db2.gz NNLIEZVZKSZELB-UHFFFAOYSA-N 0 0 522.587 5.718 20 5 KKBDRN CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1-c1ccc(OC)cc1)N(C)C ZINC000514375917 1071098778 /nfs/dbraw/zinc/09/87/78/1071098778.db2.gz WRUIFIHYTLAKQN-VLIAUNLRSA-N 0 0 552.579 5.335 20 5 KKBDRN CCCc1c(C(=O)n2c3ccc(OCC)cc3c(=N)c3ccc(N)cc32)cnn1-c1ccc(Cl)cc1 ZINC001191986255 1071300042 /nfs/dbraw/zinc/30/00/42/1071300042.db2.gz XESWNSVWDGQQII-UHFFFAOYSA-N 0 0 500.002 5.735 20 5 KKBDRN COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)C1CCN(c3ccccc3[N+](=O)[O-])CC1)CC2 ZINC000514293172 1071086590 /nfs/dbraw/zinc/08/65/90/1071086590.db2.gz REMYLTVJFZSISZ-AREMUKBSSA-N 0 0 507.612 5.064 20 5 KKBDRN COc1cccc(NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C2CCCCC2)c1 ZINC000514299470 1071091466 /nfs/dbraw/zinc/09/14/66/1071091466.db2.gz GRZUMIWOOIUYBR-UHFFFAOYSA-N 0 0 510.620 5.351 20 5 KKBDRN C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514375186 1071097357 /nfs/dbraw/zinc/09/73/57/1071097357.db2.gz LRUMRNGXRPHZMO-KRWDZBQOSA-N 0 0 654.693 5.127 20 5 KKBDRN COc1cccc(NCc2nnc(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2C2CCCCC2)c1 ZINC000514383029 1071102654 /nfs/dbraw/zinc/10/26/54/1071102654.db2.gz BGSMXNYQQHNDNX-INIZCTEOSA-N 0 0 545.065 6.085 20 5 KKBDRN COCCN(C(=O)C1CCN(c2ncnc3sc(C)c(C)c32)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000514385151 1071105148 /nfs/dbraw/zinc/10/51/48/1071105148.db2.gz ZVVBFGWUFVOZQP-UHFFFAOYSA-N 0 0 552.682 5.236 20 5 KKBDRN COc1cc(C(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000514391562 1071108196 /nfs/dbraw/zinc/10/81/96/1071108196.db2.gz LJDAUEWUQFMZIZ-SFHVURJKSA-N 0 0 525.993 5.387 20 5 KKBDRN O=C(c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1)N1CCC(C(=O)N2CCCCC2)CC1 ZINC000514296431 1071089361 /nfs/dbraw/zinc/08/93/61/1071089361.db2.gz LOXBSQUEEWUPML-UHFFFAOYSA-N 0 0 510.641 5.220 20 5 KKBDRN C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514303902 1071094680 /nfs/dbraw/zinc/09/46/80/1071094680.db2.gz QGYAASHVBUCPCO-MRXNPFEDSA-N 0 0 534.564 5.300 20 5 KKBDRN COc1cccc(NCc2nnc(SCC(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)n2C2CCCCC2)c1 ZINC000514301296 1071095106 /nfs/dbraw/zinc/09/51/06/1071095106.db2.gz YKFCLLAMFNZNJX-UHFFFAOYSA-N 0 0 654.385 6.568 20 5 KKBDRN C[C@@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000036859551 1071296885 /nfs/dbraw/zinc/29/68/85/1071296885.db2.gz DBTVPZAFNLVCTI-CQSZACIVSA-N 0 0 500.005 5.736 20 5 KKBDRN O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Sc1nncn1CCc1cccs1)c1ccccc1 ZINC000011105628 1071301736 /nfs/dbraw/zinc/30/17/36/1071301736.db2.gz SUTHLLBBKNQYDL-HXUWFJFHSA-N 0 0 500.005 5.616 20 5 KKBDRN CC(C)NC(=O)c1ccc2c(c1)C1(CCN(c3ccc4ccc5ccc(Cl)nc5c4n3)CC1)C(=O)N2 ZINC001166394453 1072914115 /nfs/dbraw/zinc/91/41/15/1072914115.db2.gz KAFFOLNSNNVKQC-UHFFFAOYSA-N 0 0 500.002 5.065 20 5 KKBDRN Cc1cccc(C(C)C)c1NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514293880 1071087772 /nfs/dbraw/zinc/08/77/72/1071087772.db2.gz ZGZJQSWBQUZNGB-UHFFFAOYSA-N 0 0 528.675 5.056 20 5 KKBDRN C[C@@H](Sc1nnc(N2C[C@H](C)C[C@H](C)C2)n1Cc1ccco1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514393811 1071115844 /nfs/dbraw/zinc/11/58/44/1071115844.db2.gz LAZDPOXZRYAICF-OWCLPIDISA-N 0 0 552.579 5.448 20 5 KKBDRN Cc1ccc([O-])c[n+]1C(C(=O)c1ccc([N+](=O)[O-])cc1)C(=S)Nc1ccc(Oc2ccccc2)cc1 ZINC000920484872 1071204951 /nfs/dbraw/zinc/20/49/51/1071204951.db2.gz ZFKRZMVYJYJHQG-UHFFFAOYSA-O 0 0 500.556 6.012 20 5 KKBDRN C[C@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000036859549 1071297001 /nfs/dbraw/zinc/29/70/01/1071297001.db2.gz DBTVPZAFNLVCTI-AWEZNQCLSA-N 0 0 500.005 5.736 20 5 KKBDRN C[C@@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000036794898 1071297014 /nfs/dbraw/zinc/29/70/14/1071297014.db2.gz UTKYCCCOSKTERD-CQSZACIVSA-N 0 0 500.005 5.736 20 5 KKBDRN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)C1CCN(c3ccccc3[N+](=O)[O-])CC1)CC2 ZINC000514293173 1071086778 /nfs/dbraw/zinc/08/67/78/1071086778.db2.gz REMYLTVJFZSISZ-SANMLTNESA-N 0 0 507.612 5.064 20 5 KKBDRN O=C(c1c2ccccc2nc2c1CCC/C2=C\c1ccc([N+](=O)[O-])cc1)N1CCC(C(=O)N2CCCC2)CC1 ZINC000514393424 1071116499 /nfs/dbraw/zinc/11/64/99/1071116499.db2.gz ANARBAPFBBVEOF-BSYVCWPDSA-N 0 0 524.621 5.495 20 5 KKBDRN COc1ccc(CSCC(=O)N(c2nc3ccccc3s2)c2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000518182919 1071121049 /nfs/dbraw/zinc/12/10/49/1071121049.db2.gz CLRZNNFWVPIPGC-UHFFFAOYSA-N 0 0 500.001 6.465 20 5 KKBDRN