smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@H]1[C@@H](N(C)C(=O)CN)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 ZINC000003924535 561686260 /nfs/dbraw/zinc/68/62/60/561686260.db2.gz SMZYTCQRZVNFFJ-PVAPRNRXSA-N 0 3 523.593 3.552 1 5 KHBFHN O=C1C[C@@H](c2ccccc2Br)C([N+](=O)[O-])[C@@H](c2ccc(O)c(CO)c2)N1Cc1cccnc1 ZINC000013521569 561717006 /nfs/dbraw/zinc/71/70/06/561717006.db2.gz SSSXDIKTCGARGT-IEXUWNMDSA-N 0 3 512.360 3.945 1 5 KHBFHN C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c([O-])ccc([C@@H]3O[C@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@@H]3O)c12 ZINC000014685274 560224455 /nfs/dbraw/zinc/22/44/55/560224455.db2.gz ZHXCTIMNNKVMJM-VWTZUPQQSA-N 0 3 521.566 3.577 1 5 in-vitro KHBFHN C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c([O-])ccc([C@H]3O[C@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@@H]3O)c12 ZINC000014685275 560224408 /nfs/dbraw/zinc/22/44/08/560224408.db2.gz ZHXCTIMNNKVMJM-JSPLCZCHSA-N 0 3 521.566 3.577 1 5 in-vitro KHBFHN COc1ccc2c(c1)n(CCC[NH+]1CCC(C(N)=O)CC1)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)[N-]C2=O ZINC000014945632 561743122 /nfs/dbraw/zinc/74/31/22/561743122.db2.gz SMACSUZQJQSVHF-UHFFFAOYSA-N 0 3 537.620 3.919 1 5 KHBFHN COc1ccc2c(c1)n(CCC[NH+]1CCN(C)CC1)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)[N-]C2=O ZINC000022930551 561760295 /nfs/dbraw/zinc/76/02/95/561760295.db2.gz WKUAOHBRCMZTIL-UHFFFAOYSA-N 0 3 509.610 3.969 1 5 KHBFHN COC(=O)CCCC(=O)Oc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCCN(C)C)c(C)c1n2C ZINC000026270375 561777164 /nfs/dbraw/zinc/77/71/64/561777164.db2.gz NJUGXIAKNFFTFF-UHFFFAOYSA-N 0 3 504.587 3.728 1 5 KHBFHN CCOC(=O)CCNC(=O)Oc1ccc2c(c1)c1cc3c(ccnc3C(=O)NCCN(C)C)c(C)c1n2C ZINC000026292795 561780894 /nfs/dbraw/zinc/78/08/94/561780894.db2.gz OQEWEMZMZDVMGZ-UHFFFAOYSA-N 0 3 519.602 3.521 1 5 KHBFHN O=C1C[C@H](c2ccccc2Br)C([N+](=O)[O-])[C@@H](c2ccc(O)c(CO)c2)N1Cc1cccnc1 ZINC000026492634 561793660 /nfs/dbraw/zinc/79/36/60/561793660.db2.gz SSSXDIKTCGARGT-FOVJLYNBSA-N 0 3 512.360 3.945 1 5 KHBFHN O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000026575899 561799570 /nfs/dbraw/zinc/79/95/70/561799570.db2.gz GUICELNKCLOEIC-UHFFFAOYSA-N 0 3 547.081 3.585 1 5 KHBFHN O=[N+]([O-])c1cccc(S(=O)(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc43)CC2)c1 ZINC000026576350 561800107 /nfs/dbraw/zinc/80/01/07/561800107.db2.gz MXFUFEKLWANXJH-UHFFFAOYSA-N 0 3 547.081 3.585 1 5 KHBFHN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000026577346 561801335 /nfs/dbraw/zinc/80/13/35/561801335.db2.gz COEBIKUMGQIILJ-UHFFFAOYSA-N 0 3 561.108 3.893 1 5 KHBFHN COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000026942309 561828158 /nfs/dbraw/zinc/82/81/58/561828158.db2.gz HIVXXDSZTCJSFW-WDJVXPEUSA-N 0 3 529.593 3.574 1 5 KHBFHN CCC1=C(C(=O)OC)[C@@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1 ZINC000027525871 561866156 /nfs/dbraw/zinc/86/61/56/561866156.db2.gz UJAZDXIAIGDQSX-AREMUKBSSA-N 0 3 607.664 3.805 1 5 KHBFHN CCC1=C(C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1 ZINC000027525873 561866137 /nfs/dbraw/zinc/86/61/37/561866137.db2.gz UJAZDXIAIGDQSX-SANMLTNESA-N 0 3 607.664 3.805 1 5 KHBFHN CCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027527029 561866512 /nfs/dbraw/zinc/86/65/12/561866512.db2.gz XVBPXSHOAVVRID-AREMUKBSSA-N 0 3 607.664 3.805 1 5 KHBFHN CCOC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027527030 561866516 /nfs/dbraw/zinc/86/65/16/561866516.db2.gz XVBPXSHOAVVRID-SANMLTNESA-N 0 3 607.664 3.805 1 5 KHBFHN CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)NC)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027561660 561870727 /nfs/dbraw/zinc/87/07/27/561870727.db2.gz GKHZZRFAPCFEBL-LJAQVGFWSA-N 0 3 603.720 3.679 1 5 KHBFHN CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)NC)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027561662 561870899 /nfs/dbraw/zinc/87/08/99/561870899.db2.gz GKHZZRFAPCFEBL-GDLZYMKVSA-N 0 3 603.720 3.679 1 5 KHBFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027563042 561871176 /nfs/dbraw/zinc/87/11/76/561871176.db2.gz PBRNXCWKTJNIAH-OOVLPZSHSA-N 0 3 620.703 3.919 1 5 KHBFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCO)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027563045 561871171 /nfs/dbraw/zinc/87/11/71/561871171.db2.gz PBRNXCWKTJNIAH-GTPRLXIXSA-N 0 3 620.703 3.919 1 5 KHBFHN CCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027563669 561871525 /nfs/dbraw/zinc/87/15/25/561871525.db2.gz COYXUFNFFWVLGI-GDLZYMKVSA-N 0 3 603.720 3.679 1 5 KHBFHN CCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027563672 561871587 /nfs/dbraw/zinc/87/15/87/561871587.db2.gz COYXUFNFFWVLGI-LJAQVGFWSA-N 0 3 603.720 3.679 1 5 KHBFHN CCCCN1C(=O)N(Cc2cccc(C(=N)NO)c2)[C@H](Cc2ccccc2)[C@H](O)CN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000028364595 561917274 /nfs/dbraw/zinc/91/72/74/561917274.db2.gz RIFRSSDRIZOQOZ-KAYWLYCHSA-N 0 3 610.693 3.515 1 5 KHBFHN COc1ccc(Br)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2 ZINC000028949884 561981159 /nfs/dbraw/zinc/98/11/59/561981159.db2.gz BGGCZYSOBFCLJX-QZTZHPFYSA-N 0 3 543.462 3.750 1 5 KHBFHN O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000029054837 561994868 /nfs/dbraw/zinc/99/48/68/561994868.db2.gz WGPAKSJITUSSEK-KYJUHHDHSA-N 0 3 651.723 3.925 1 5 KHBFHN COc1cc2c(cc1OCCCN1CCC(CO)CC1)ncnc2Nc1cc(CC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]n1 ZINC000034802992 562042320 /nfs/dbraw/zinc/04/23/20/562042320.db2.gz PJXJTLKNCJRPQT-UHFFFAOYSA-N 0 3 590.641 3.668 1 5 KHBFHN CN(Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000035874130 562045694 /nfs/dbraw/zinc/04/56/94/562045694.db2.gz KCFRDUOXAJKFFK-AREMUKBSSA-N 0 3 522.512 3.737 1 5 KHBFHN CN(Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000035874131 562045641 /nfs/dbraw/zinc/04/56/41/562045641.db2.gz KCFRDUOXAJKFFK-SANMLTNESA-N 0 3 522.512 3.737 1 5 KHBFHN CN(Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000035923337 562045766 /nfs/dbraw/zinc/04/57/66/562045766.db2.gz JWFOFCCKZYDYNP-AREMUKBSSA-N 0 3 522.512 3.737 1 5 KHBFHN CN(Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000035923338 562045739 /nfs/dbraw/zinc/04/57/39/562045739.db2.gz JWFOFCCKZYDYNP-SANMLTNESA-N 0 3 522.512 3.737 1 5 KHBFHN COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000036221832 562051543 /nfs/dbraw/zinc/05/15/43/562051543.db2.gz GRBDXJJTUGORBA-COFNRKPKSA-N 0 3 543.620 3.964 1 5 KHBFHN COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5[N+](=O)[O-])[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000040567044 562077963 /nfs/dbraw/zinc/07/79/63/562077963.db2.gz NISWHUKGCNZDTA-JSZJOHKHSA-N 0 3 529.593 3.574 1 5 KHBFHN NS(=O)(=O)Nc1cc([C@H]2C([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O ZINC000043587445 562650061 /nfs/dbraw/zinc/65/00/61/562650061.db2.gz GZMAXAFUBOVRGB-YFXJRYMSSA-N 0 3 562.446 3.541 1 5 KHBFHN COc1ccc([C@@H]2CC(=O)c3c([O-])cc(OCC(=O)N4CC[N+](C)(Cc5ccc(OC)c(OC)c5OC)CC4)cc3O2)cc1O ZINC000043910688 562651169 /nfs/dbraw/zinc/65/11/69/562651169.db2.gz ONRSCXSKGNKRBE-NDEPHWFRSA-O 0 3 623.679 3.707 1 5 KHBFHN COc1ccc([C@H]2CC(=O)c3c([O-])cc(OCC(=O)N4CC[N+](C)(Cc5ccc(OC)c(OC)c5OC)CC4)cc3O2)cc1O ZINC000043910694 562651148 /nfs/dbraw/zinc/65/11/48/562651148.db2.gz ONRSCXSKGNKRBE-MUUNZHRXSA-O 0 3 623.679 3.707 1 5 KHBFHN COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(OCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 ZINC000049708347 562670852 /nfs/dbraw/zinc/67/08/52/562670852.db2.gz KPPVPGHKOBVLQY-ZDXQGDSVSA-N 0 3 532.486 3.979 1 5 KHBFHN COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(OCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 ZINC000049708350 562670860 /nfs/dbraw/zinc/67/08/60/562670860.db2.gz KPPVPGHKOBVLQY-DVGRNYFXSA-N 0 3 532.486 3.979 1 5 KHBFHN COc1ccc2c3c1O[C@H]1C[C@@H](O[P@@](=O)(NCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 ZINC000049708773 562671081 /nfs/dbraw/zinc/67/10/81/562671081.db2.gz VOOJGRHRLRQAGX-DVGRNYFXSA-N 0 3 531.502 3.552 1 5 KHBFHN COc1ccc2c3c1O[C@H]1C[C@@H](O[P@](=O)(NCCO)Oc4ccc([N+](=O)[O-])cc4)C=C[C@@]31CCN(C)C2 ZINC000049708775 562671061 /nfs/dbraw/zinc/67/10/61/562671061.db2.gz VOOJGRHRLRQAGX-ZDXQGDSVSA-N 0 3 531.502 3.552 1 5 KHBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049802089 562685448 /nfs/dbraw/zinc/68/54/48/562685448.db2.gz JNLKAKSVQSMYFQ-VTWDITNYSA-N 0 3 710.862 3.509 1 5 KHBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049802091 562685436 /nfs/dbraw/zinc/68/54/36/562685436.db2.gz JNLKAKSVQSMYFQ-ZOZMCWJISA-N 0 3 710.862 3.509 1 5 KHBFHN CN(C)CCNC(=O)c1ccc(NCCN(C)CCNc2ccc(C(=O)NCCN(C)C)c3[nH]c4ccc(O)cc4c(=O)c23)c2c(=O)c3cc(O)ccc3[nH]c12 ZINC000095546163 562758377 /nfs/dbraw/zinc/75/83/77/562758377.db2.gz XIWBQKQDZZRIHI-UHFFFAOYSA-N 0 3 763.900 3.538 1 5 KHBFHN CN(C)CCNc1ccc(C(=O)NCCN(C)CCNC(=O)c2cc(NCCN(C)C)c3c(c2)[nH]c2ccc(O)cc2c3=O)c2[nH]c3ccc(O)cc3c(=O)c12 ZINC000095546264 562758419 /nfs/dbraw/zinc/75/84/19/562758419.db2.gz UAXQSMZGPZGSDV-UHFFFAOYSA-N 0 3 763.900 3.538 1 5 KHBFHN CN(C)CCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=S)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1 ZINC000095560120 562762991 /nfs/dbraw/zinc/76/29/91/562762991.db2.gz QGTPDQUKWCFOHH-UHFFFAOYSA-N 0 3 704.879 3.536 1 5 KHBFHN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCCNc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000096938879 562804587 /nfs/dbraw/zinc/80/45/87/562804587.db2.gz XETZXRXIAQILGL-ULBKPHCJSA-N 0 3 563.563 3.724 1 5 KHBFHN CN1CCC([NH+]2CCC(NC(=O)c3cc(-c4c([O-])cc(O)cc4Oc4ccc([N+](=O)[O-])cc4)on3)CC2)CC1 ZINC000096940114 562804877 /nfs/dbraw/zinc/80/48/77/562804877.db2.gz KTNWQBRXMASWOU-UHFFFAOYSA-N 0 3 537.573 3.742 1 5 KHBFHN CCN(CC)CCNc1ccc(CNS(C)(=O)=O)c2sc3ccc(Br)cc3c(=O)c12 ZINC000101178223 562809656 /nfs/dbraw/zinc/80/96/56/562809656.db2.gz VODIBZBMKNWZRL-UHFFFAOYSA-N 0 3 512.495 3.980 1 5 KHBFHN CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCNc3ccc([N+](=O)[O-])c4nonc43)c3ccccc31)C2 ZINC000103224217 562817521 /nfs/dbraw/zinc/81/75/21/562817521.db2.gz TXJVVQVHDLOBCQ-NNZMDNLPSA-N 0 3 518.578 3.728 1 5 KHBFHN COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103286119 562823841 /nfs/dbraw/zinc/82/38/41/562823841.db2.gz WJKPARWZIFRSFI-NDEPHWFRSA-N 0 3 590.677 3.716 1 5 KHBFHN COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103286123 562823811 /nfs/dbraw/zinc/82/38/11/562823811.db2.gz WJKPARWZIFRSFI-MUUNZHRXSA-N 0 3 590.677 3.716 1 5 KHBFHN CN(C)CCn1c(=O)c2ccc(NCCCN(C)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)c3c(=O)c4ccccc4n(c1=O)c23 ZINC000150541306 562844213 /nfs/dbraw/zinc/84/42/13/562844213.db2.gz WLGGNYHQVRFQBH-UHFFFAOYSA-N 0 3 703.756 3.609 1 5 KHBFHN CN(C)CCn1c(=O)c2ccc(NCCCN(C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)c3c(=O)c4ccccc4n(c23)c1=O ZINC000150541310 562844208 /nfs/dbraw/zinc/84/42/08/562844208.db2.gz VBPZLBBBTVXOJP-UHFFFAOYSA-N 0 3 658.759 3.701 1 5 KHBFHN COc1ccc2c(c1)c(=O)c1c(NCCCN(C)CCCN3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)ccc3c(=O)n(CCN(C)C)c(=O)n2c31 ZINC000150584989 562845731 /nfs/dbraw/zinc/84/57/31/562845731.db2.gz MSBJWIUWQPKMRD-UHFFFAOYSA-N 0 3 733.782 3.617 1 5 KHBFHN COc1cc2c(=O)c3c(NCCCN(C)CCCN4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)ccc4c(=O)n(CCN(C)C)c(=O)n(c2cc1OC)c43 ZINC000150586011 562845826 /nfs/dbraw/zinc/84/58/26/562845826.db2.gz JKOQPESMYFGRLS-UHFFFAOYSA-N 0 3 763.808 3.626 1 5 KHBFHN CN(C)CCn1c(=O)c2ccc(NCCCCCCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccccc6c(=O)c3c45)c3c(=O)c4ccccc4n(c23)c1=O ZINC000150592483 562846311 /nfs/dbraw/zinc/84/63/11/562846311.db2.gz MHLQPKNUESJLCH-UHFFFAOYSA-N 0 3 782.902 3.652 1 5 KHBFHN COc1ccc2c(c1)c(=O)c1c(NCCCN(C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)ccc3c(=O)n(CCN(C)C)c(=O)n2c31 ZINC000150603368 562847435 /nfs/dbraw/zinc/84/74/35/562847435.db2.gz YMPBREMMGNWCJH-UHFFFAOYSA-N 0 3 688.785 3.709 1 5 KHBFHN CCN1CCN([C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CCN(CC)CC2)CC1 ZINC000169303760 562853236 /nfs/dbraw/zinc/85/32/36/562853236.db2.gz KMLFCYIFDZAXFV-AQOUDTPCSA-N 0 3 786.854 3.749 1 5 KHBFHN CCN1CCN([C@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CCN(CC)CC2)CC1 ZINC000169303761 562853262 /nfs/dbraw/zinc/85/32/62/562853262.db2.gz KMLFCYIFDZAXFV-HEVIKAOCSA-N 0 3 786.854 3.749 1 5 KHBFHN CCN1CCN([C@@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)[C@H](c2nc3ncc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2)N2CCN(CC)CC2)CC1 ZINC000169303762 562853255 /nfs/dbraw/zinc/85/32/55/562853255.db2.gz KMLFCYIFDZAXFV-KKLWWLSJSA-N 0 3 786.854 3.749 1 5 KHBFHN C[C@H](N)C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000169322636 562856862 /nfs/dbraw/zinc/85/68/62/562856862.db2.gz RTLWTNGNXISZBI-HNNXBMFYSA-N 0 3 502.497 3.770 1 5 KHBFHN C[C@@H](N)C(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000169322639 562856842 /nfs/dbraw/zinc/85/68/42/562856842.db2.gz RTLWTNGNXISZBI-OAHLLOKOSA-N 0 3 502.497 3.770 1 5 KHBFHN Nc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 ZINC000299827607 562884198 /nfs/dbraw/zinc/88/41/98/562884198.db2.gz LLHSCUSPLWLVGC-UHFFFAOYSA-N 0 3 535.718 3.673 1 5 KHBFHN COc1ccc2c(c1)c(CC(=O)N1CCN([N+]([O-])=NOc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000379420260 562896585 /nfs/dbraw/zinc/89/65/85/562896585.db2.gz BCZSHMCVPXCUMI-UHFFFAOYSA-N 0 3 653.028 3.996 1 5 KHBFHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1 ZINC000013496897 561716782 /nfs/dbraw/zinc/71/67/82/561716782.db2.gz HSJWIEGDZRBPSM-VWNXMTODSA-N 0 3 527.625 3.775 3 5 KHBFHN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1 ZINC000015937468 561753451 /nfs/dbraw/zinc/75/34/51/561753451.db2.gz ADEGDMBDJNAQBV-RUZDIDTESA-N 0 3 503.603 3.921 3 5 KHBFHN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1 ZINC000015937469 561753378 /nfs/dbraw/zinc/75/33/78/561753378.db2.gz ADEGDMBDJNAQBV-VWLOTQADSA-N 0 3 503.603 3.921 3 5 KHBFHN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1 ZINC000038146263 562065102 /nfs/dbraw/zinc/06/51/02/562065102.db2.gz NXLRHXVLEGUREI-NRFANRHFSA-N 0 3 532.439 3.531 3 5 KHBFHN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1 ZINC000038146264 562065075 /nfs/dbraw/zinc/06/50/75/562065075.db2.gz NXLRHXVLEGUREI-OAQYLSRUSA-N 0 3 532.439 3.531 3 5 KHBFHN