smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)[C@@H](CNc1cc(F)ccc1[N+](=O)[O-])c1cccc(F)c1 ZINC000302864167 336372365 /nfs/dbraw/zinc/37/23/65/336372365.db2.gz SPWNWZBIMNVCBO-INIZCTEOSA-N 1 0 321.327 3.588 10 5 DHBERO CC[C@@H]([NH2+]C[C@H](O)CC1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000191061635 337293418 /nfs/dbraw/zinc/29/34/18/337293418.db2.gz SFGANVNVIJPSFX-IAGOWNOFSA-N 1 0 306.406 3.577 10 5 DHBERO CCC[C@H]([NH2+][C@H]1CCCC[C@@H]1CO)c1cccc([N+](=O)[O-])c1 ZINC000153779787 338230699 /nfs/dbraw/zinc/23/06/99/338230699.db2.gz IXHQHEMGOKJABP-PVAVHDDUSA-N 1 0 306.406 3.577 10 5 DHBERO CC(C)[N+](C)(C)C[C@@H](O)CN(c1ccccc1)c1ccccc1 ZINC000000307856 563587461 /nfs/dbraw/zinc/58/74/61/563587461.db2.gz WINYVYONELSCST-FQEVSTJZSA-N 1 0 313.465 3.670 10 5 DHBERO CC[NH+](CC)CCCNc1cc[n+]([O-])c2cc3ccccc3cc12 ZINC000002023681 180906177 /nfs/dbraw/zinc/90/61/77/180906177.db2.gz YMCIXCUAGKQAMH-UHFFFAOYSA-N 1 0 323.440 3.770 10 5 DHBERO COc1ccc2[nH]c3c(cc4c(NCC[NH3+])nccc4c3C)c2c1 ZINC000006069486 181310932 /nfs/dbraw/zinc/31/09/32/181310932.db2.gz DDCKUULCSVIYPY-UHFFFAOYSA-N 1 0 320.396 3.557 10 5 DHBERO [NH3+]CCCn1c2ccc(Cl)cc2c2nc3ccccc3nc21 ZINC000006393569 181337357 /nfs/dbraw/zinc/33/73/57/181337357.db2.gz PFSGEMCIZAJTNP-UHFFFAOYSA-N 1 0 310.788 3.740 10 5 DHBERO CCC[NH2+][C@H](C)CCc1ccc([N+](=O)[O-])cc1Br ZINC000038001160 182958134 /nfs/dbraw/zinc/95/81/34/182958134.db2.gz DXMVZNCXJXGWBP-SNVBAGLBSA-N 1 0 315.211 3.678 10 5 DHBERO COc1ccc(C[NH2+][C@H]2CCCc3ccccc32)cc1[N+](=O)[O-] ZINC000121194362 333348970 /nfs/dbraw/zinc/34/89/70/333348970.db2.gz IQPSNDXHWFOCTO-INIZCTEOSA-N 1 0 312.369 3.771 10 5 DHBERO COc1ccc(Br)cc1C[N+](C)(C)C1CCCC1 ZINC000122932346 717150758 /nfs/dbraw/zinc/15/07/58/717150758.db2.gz LJWLJKHFXFXJHX-UHFFFAOYSA-N 1 0 313.259 3.977 10 5 DHBERO Cc1cc(N[C@@H]2CCC[N@@H+](C3CCCCC3)C2)ncc1[N+](=O)[O-] ZINC000301458283 336308134 /nfs/dbraw/zinc/30/81/34/336308134.db2.gz XRGCYBSIAUDYEE-CQSZACIVSA-N 1 0 318.421 3.507 10 5 DHBERO C[NH+](C)CCCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000584621142 337374872 /nfs/dbraw/zinc/37/48/72/337374872.db2.gz CLXSIPFQDKSVLP-UHFFFAOYSA-N 1 0 300.358 3.592 10 5 DHBERO CCC[C@H]([NH2+][C@@H]1CCCC[C@@H]1CO)c1cccc([N+](=O)[O-])c1 ZINC000153779556 338230547 /nfs/dbraw/zinc/23/05/47/338230547.db2.gz IXHQHEMGOKJABP-HYVNUMGLSA-N 1 0 306.406 3.577 10 5 DHBERO CC[C@H]([NH2+]Cc1cnc(Cl)s1)c1cccc([N+](=O)[O-])c1 ZINC000181543501 522662625 /nfs/dbraw/zinc/66/26/25/522662625.db2.gz MEENCRFVDOZGOF-LBPRGKRZSA-N 1 0 311.794 3.946 10 5 DHBERO Cc1ccc([N+](=O)[O-])cc1[C@H](C)[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000182729650 337189656 /nfs/dbraw/zinc/18/96/56/337189656.db2.gz WMVJEFCFPQNUBZ-ZDUSSCGKSA-N 1 0 314.389 3.567 10 5 DHBERO CC[C@H]([NH2+]C[C@H](O)CC1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000191061622 337293345 /nfs/dbraw/zinc/29/33/45/337293345.db2.gz SFGANVNVIJPSFX-SJORKVTESA-N 1 0 306.406 3.577 10 5 DHBERO CC[C@H]([NH2+]C[C@@H](O)CC1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000191061652 337293395 /nfs/dbraw/zinc/29/33/95/337293395.db2.gz SFGANVNVIJPSFX-IRXDYDNUSA-N 1 0 306.406 3.577 10 5 DHBERO CC(C)(C)[NH2+]C[C@@H](O)Cc1ccc2c(ccc3ccccc32)n1 ZINC000584597556 337374457 /nfs/dbraw/zinc/37/44/57/337374457.db2.gz JHBRCEOPZMVRIN-INIZCTEOSA-N 1 0 308.425 3.680 10 5 DHBERO CCC[C@H]([NH2+]C[C@H]1CCCC[C@H]1O)c1cccc([N+](=O)[O-])c1 ZINC000246801393 341357185 /nfs/dbraw/zinc/35/71/85/341357185.db2.gz ACCCDLSBCIFXPU-HYVNUMGLSA-N 1 0 306.406 3.577 10 5 DHBERO O[C@H](C[NH+]1CCCCC1)c1c2ccccc2nc2ccccc21 ZINC000005939870 181298393 /nfs/dbraw/zinc/29/83/93/181298393.db2.gz NJBBDDMYJMWAFJ-LJQANCHMSA-N 1 0 306.409 3.907 10 5 DHBERO CC[NH+](CC)CCOc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000584602183 337371036 /nfs/dbraw/zinc/37/10/36/337371036.db2.gz ZGEGMJPCSMEIBY-UHFFFAOYSA-N 1 0 314.385 3.982 10 5 DHBERO CC[N+](C)(CC)CC#C[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000002038886 717094523 /nfs/dbraw/zinc/09/45/23/717094523.db2.gz TZPUGFPDDADIBK-OAQYLSRUSA-N 1 0 314.493 3.944 10 5 DHBERO C#[N+]c1c(Br)cc([N+](=O)[O-])cc1Br ZINC000095698221 185383249 /nfs/dbraw/zinc/38/32/49/185383249.db2.gz MYDWENPCTHHGNR-UHFFFAOYSA-N 1 0 305.913 3.671 10 5 DHBERO C[C@@H]1CCC[N@@H+]1C1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000154896321 524259341 /nfs/dbraw/zinc/25/93/41/524259341.db2.gz IPSCOBRDHAYDIQ-GFCCVEGCSA-N 1 0 323.824 3.701 10 5 DHBERO Cc1ccc(C[N@@H+]2CCC[C@@H](c3nccs3)C2)cc1[N+](=O)[O-] ZINC000092788629 1020112528 /nfs/dbraw/zinc/11/25/28/1020112528.db2.gz CJPLXWUKCGZSOG-CQSZACIVSA-N 1 0 317.414 3.739 10 5 DHBERO CC[C@@H]([NH2+]C[C@@H](O)CC1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000191061669 337293429 /nfs/dbraw/zinc/29/34/29/337293429.db2.gz SFGANVNVIJPSFX-DLBZAZTESA-N 1 0 306.406 3.577 10 5 DHBERO O=[N+]([O-])c1ccc(-c2ccc(OCC[NH+]3CCCC3)cc2)cc1 ZINC000584641814 337380078 /nfs/dbraw/zinc/38/00/78/337380078.db2.gz ZXKFWJNVSUSCHB-UHFFFAOYSA-N 1 0 312.369 3.736 10 5 DHBERO Cc1csc([C@H]2CCC[N@H+](Cc3ccccc3[N+](=O)[O-])C2)n1 ZINC000156978424 526443383 /nfs/dbraw/zinc/44/33/83/526443383.db2.gz ZBMBTTAFVSLGMV-AWEZNQCLSA-N 1 0 317.414 3.739 10 5 DHBERO C[C@H]([NH2+][C@H](CN(C)C)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000122137399 132162106 /nfs/dbraw/zinc/16/21/06/132162106.db2.gz IHTQFRTVIKPTGF-KBXCAEBGSA-N 1 0 313.401 3.548 10 5 DHBERO C[NH+](C)Cc1ccc(CNc2cccc(F)c2[N+](=O)[O-])cc1F ZINC000301858894 336334728 /nfs/dbraw/zinc/33/47/28/336334728.db2.gz DYDRJKJBBVYPDL-UHFFFAOYSA-N 1 0 321.327 3.547 10 5 DHBERO CC[C@@H]([NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1)C(C)C ZINC000042585986 183288048 /nfs/dbraw/zinc/28/80/48/183288048.db2.gz QCDQRYIIOWQCLM-GFCCVEGCSA-N 1 0 315.211 3.882 10 5 DHBERO C[C@H]([NH2+][C@@H](CN(C)C)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000122136962 132161393 /nfs/dbraw/zinc/16/13/93/132161393.db2.gz IHTQFRTVIKPTGF-KSSFIOAISA-N 1 0 313.401 3.548 10 5 DHBERO CN(C)c1ccc2nc3ccc(=[NH2+])cc-3n(-c3ccccc3)c2c1 ZINC000377813290 333011216 /nfs/dbraw/zinc/01/12/16/333011216.db2.gz CTNSDXYNBRJDTF-UHFFFAOYSA-N 1 0 314.392 3.676 10 5 DHBERO O=[N+]([O-])c1cc(C[NH2+][C@@H]2CCCC[C@@H]2C(F)(F)F)cs1 ZINC000037563007 337365387 /nfs/dbraw/zinc/36/53/87/337365387.db2.gz QFTIARSGHMNLHD-VHSXEESVSA-N 1 0 308.325 3.867 10 5 DHBERO CCOc1c2ccc(N(C)C)cc2[nH+]c2cc(N(C)C)ccc21 ZINC000584631326 337377022 /nfs/dbraw/zinc/37/70/22/337377022.db2.gz PVVNQDGALXIKMU-UHFFFAOYSA-N 1 0 309.413 3.919 10 5 DHBERO COc1ccc2c(c1OC)[C@@]13CCCC[C@@H]1[C@@H](C2)[N+](C)(C)CC3 ZINC000105487455 717147648 /nfs/dbraw/zinc/14/76/48/717147648.db2.gz HCTMPJXTTDVHLR-JXXFODFXSA-N 1 0 316.465 3.537 10 5 DHBERO C[N@+]12CCCC[C@@H]1[C@H](COC(=O)/C=C\c1ccccc1)CCC2 ZINC000254351937 717170652 /nfs/dbraw/zinc/17/06/52/717170652.db2.gz WTBBSBSTSYXEEI-RKWJUCKWSA-N 1 0 314.449 3.652 10 5 DHBERO C[C@@H]([NH2+][C@H](CN(C)C)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000122137600 132161441 /nfs/dbraw/zinc/16/14/41/132161441.db2.gz IHTQFRTVIKPTGF-RDTXWAMCSA-N 1 0 313.401 3.548 10 5 DHBERO O=[N+]([O-])c1ccc(Cc2cc[n+](Cc3ccc(F)cc3)cc2)cc1 ZINC000048523023 563699309 /nfs/dbraw/zinc/69/93/09/563699309.db2.gz UZNPZZPTFLILLC-UHFFFAOYSA-N 1 0 323.347 3.661 10 5 DHBERO CCC[NH2+][C@@H](C)CCc1ccc([N+](=O)[O-])cc1Br ZINC000038001159 182957795 /nfs/dbraw/zinc/95/77/95/182957795.db2.gz DXMVZNCXJXGWBP-JTQLQIEISA-N 1 0 315.211 3.678 10 5 DHBERO C[C@H](COCc1ccccc1)[NH2+][C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173452176 340365309 /nfs/dbraw/zinc/36/53/09/340365309.db2.gz FFSMXJFDCGCIQK-HUUCEWRRSA-N 1 0 314.385 3.851 10 5 DHBERO C[NH+](C)[C@H](CNc1cc(F)ccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000302815917 336370331 /nfs/dbraw/zinc/37/03/31/336370331.db2.gz KZVDQNRPSHSYLJ-MRXNPFEDSA-N 1 0 321.327 3.588 10 5 DHBERO C[C@H]1CCC[N@@H+]1C1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000154896421 524119357 /nfs/dbraw/zinc/11/93/57/524119357.db2.gz IPSCOBRDHAYDIQ-LBPRGKRZSA-N 1 0 323.824 3.701 10 5 DHBERO Cc1ccccc1Nc1ncnc(Nc2cc[nH+]cc2)c1[N+](=O)[O-] ZINC000040586384 183106273 /nfs/dbraw/zinc/10/62/73/183106273.db2.gz PYFWKRMLODOHIW-UHFFFAOYSA-N 1 0 322.328 3.575 10 5 DHBERO O=[N+]([O-])c1ccc(C[NH2+][C@@H]2CCCC[C@@H]2C(F)(F)F)cc1 ZINC000035258140 337342288 /nfs/dbraw/zinc/34/22/88/337342288.db2.gz CIXKWSPTVVOXNN-QWHCGFSZSA-N 1 0 302.296 3.806 10 5 DHBERO C[C@H](COCc1ccccc1)[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173452151 340365271 /nfs/dbraw/zinc/36/52/71/340365271.db2.gz FFSMXJFDCGCIQK-CABCVRRESA-N 1 0 314.385 3.851 10 5 DHBERO CC[C@H]([NH2+]Cc1ccnc(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000181542821 522660175 /nfs/dbraw/zinc/66/01/75/522660175.db2.gz VBFMIMLLUILKGL-AWEZNQCLSA-N 1 0 305.765 3.884 10 5 DHBERO O=[N+]([O-])c1c(F)cccc1N1CCC[C@H]([NH+]2CCCCCC2)C1 ZINC000301981675 336341176 /nfs/dbraw/zinc/34/11/76/336341176.db2.gz JAZUFXSEYMXALR-AWEZNQCLSA-N 1 0 321.396 3.579 10 5 DHBERO OCCSCC[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000584602943 337371123 /nfs/dbraw/zinc/37/11/23/337371123.db2.gz GDSPRLYZHJECCY-UHFFFAOYSA-N 1 0 311.450 3.808 10 5 DHBERO OCCSCC[NH2+]Cc1cc2ccccc2c2ccccc12 ZINC000584603360 337371175 /nfs/dbraw/zinc/37/11/75/337371175.db2.gz YQSZHTSIQWHXKR-UHFFFAOYSA-N 1 0 311.450 3.808 10 5 DHBERO CC(C)(C)[NH2+]C[C@H](O)Cc1ccc2c(ccc3ccccc32)n1 ZINC000584597561 337374432 /nfs/dbraw/zinc/37/44/32/337374432.db2.gz JHBRCEOPZMVRIN-MRXNPFEDSA-N 1 0 308.425 3.680 10 5 DHBERO C[C@@H](COCc1ccccc1)[NH2+][C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000173452135 340365328 /nfs/dbraw/zinc/36/53/28/340365328.db2.gz FFSMXJFDCGCIQK-GJZGRUSLSA-N 1 0 314.385 3.851 10 5 DHBERO Cc1csc([C@H]2CCC[N@H+](Cc3cccc([N+](=O)[O-])c3)C2)n1 ZINC000156960495 526442196 /nfs/dbraw/zinc/44/21/96/526442196.db2.gz BKPUVOVPBXLXTN-AWEZNQCLSA-N 1 0 317.414 3.739 10 5 DHBERO CC[C@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1Br)C(C)C ZINC000042588737 183288661 /nfs/dbraw/zinc/28/86/61/183288661.db2.gz OKAQQCVVMAZRFS-ZDUSSCGKSA-N 1 0 315.211 3.882 10 5 DHBERO CCC[NH+]1CCC(N[C@H](CC)c2cccc([N+](=O)[O-])c2)CC1 ZINC000120288656 132142909 /nfs/dbraw/zinc/14/29/09/132142909.db2.gz IBUYUWREZBOHRJ-QGZVFWFLSA-N 1 0 305.422 3.510 10 5 DHBERO CC[C@@H]([NH2+]Cc1ccccc1OC)c1cccc([N+](=O)[O-])c1 ZINC000120285532 333276068 /nfs/dbraw/zinc/27/60/68/333276068.db2.gz RYGWFWDXMLKMTB-MRXNPFEDSA-N 1 0 300.358 3.844 10 5 DHBERO Cc1cc([N+](=O)[O-])cnc1N[C@H]1CCC[N@@H+](C2CCCCC2)C1 ZINC000301169362 336293166 /nfs/dbraw/zinc/29/31/66/336293166.db2.gz FXHISEJAFUSGOO-AWEZNQCLSA-N 1 0 318.421 3.507 10 5 DHBERO C[NH+](C)[C@@H](CNc1cc(F)ccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000302815916 336370339 /nfs/dbraw/zinc/37/03/39/336370339.db2.gz KZVDQNRPSHSYLJ-INIZCTEOSA-N 1 0 321.327 3.588 10 5 DHBERO O=[N+]([O-])c1cccc(C[NH2+][C@@H]2CCCC[C@@H]2C(F)(F)F)c1 ZINC000035258144 337342238 /nfs/dbraw/zinc/34/22/38/337342238.db2.gz HZKSTFVIYMTERP-QWHCGFSZSA-N 1 0 302.296 3.806 10 5 DHBERO Cc1csc([C@@H]2CCC[N@H+](Cc3ccc([N+](=O)[O-])cc3)C2)n1 ZINC000156963485 526421198 /nfs/dbraw/zinc/42/11/98/526421198.db2.gz NAECQVZRZGPTPW-CQSZACIVSA-N 1 0 317.414 3.739 10 5 DHBERO Cc1cccc(Nc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])c1 ZINC000040586388 183106309 /nfs/dbraw/zinc/10/63/09/183106309.db2.gz UNHKYYPPXLWKMY-UHFFFAOYSA-N 1 0 322.328 3.575 10 5 DHBERO C[NH+](C)[C@H](CNc1cc(F)ccc1[N+](=O)[O-])c1cccs1 ZINC000302869370 336372589 /nfs/dbraw/zinc/37/25/89/336372589.db2.gz XKZJRLUNAYYEFN-CYBMUJFWSA-N 1 0 309.366 3.510 10 5 DHBERO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000182729627 337189574 /nfs/dbraw/zinc/18/95/74/337189574.db2.gz WMVJEFCFPQNUBZ-CYBMUJFWSA-N 1 0 314.389 3.567 10 5 DHBERO COc1cc2c3c(c1OC)-c1ccccc1C[C@@H]3[N+](C)(C)CC2 ZINC000013481259 717108645 /nfs/dbraw/zinc/10/86/45/717108645.db2.gz NJSAZXBJMATEKS-INIZCTEOSA-N 1 0 310.417 3.601 10 5 DHBERO O=[N+]([O-])c1ccc(F)cc1NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000302866882 336372368 /nfs/dbraw/zinc/37/23/68/336372368.db2.gz VWHGHKBWZXCEMP-HNNXBMFYSA-N 1 0 319.336 3.576 10 5 DHBERO Cc1csc([C@@H]2CCC[N@H+](Cc3cccc([N+](=O)[O-])c3)C2)n1 ZINC000156960339 526421710 /nfs/dbraw/zinc/42/17/10/526421710.db2.gz BKPUVOVPBXLXTN-CQSZACIVSA-N 1 0 317.414 3.739 10 5 DHBERO CC[C@H]([NH2+]Cc1ccc(OC)c([N+](=O)[O-])c1)c1cccs1 ZINC000049530827 332315651 /nfs/dbraw/zinc/31/56/51/332315651.db2.gz ZJAXKYOHTLWRGP-LBPRGKRZSA-N 1 0 306.387 3.906 10 5 DHBERO O=[N+]([O-])c1ccc(F)cc1NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000302866883 336372457 /nfs/dbraw/zinc/37/24/57/336372457.db2.gz VWHGHKBWZXCEMP-OAHLLOKOSA-N 1 0 319.336 3.576 10 5 DHBERO CC[NH+](CC)CCN(C)c1ccc([N+](=O)[O-])c2ccccc21 ZINC000584614490 337372614 /nfs/dbraw/zinc/37/26/14/337372614.db2.gz SBTMGSWQBRQNGK-UHFFFAOYSA-N 1 0 301.390 3.526 10 5 DHBERO CC(C)(C)[NH2+]CC(=O)Cc1nc2ccccc2c2ccccc12 ZINC000584627805 337376237 /nfs/dbraw/zinc/37/62/37/337376237.db2.gz FGOBTWOQEVLUJZ-UHFFFAOYSA-N 1 0 306.409 3.888 10 5 DHBERO C[C@@H]([NH2+][C@@H](C)COCc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000173452164 340365290 /nfs/dbraw/zinc/36/52/90/340365290.db2.gz FFSMXJFDCGCIQK-LSDHHAIUSA-N 1 0 314.385 3.851 10 5 DHBERO Cc1ccc(Oc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])cc1 ZINC000040586445 183105650 /nfs/dbraw/zinc/10/56/50/183105650.db2.gz KCJCXBGWFTVFBH-UHFFFAOYSA-N 1 0 323.312 3.624 10 5 DHBERO Cc1ccc(Nc2ncnc(Nc3cc[nH+]cc3)c2[N+](=O)[O-])cc1 ZINC000040586392 183105745 /nfs/dbraw/zinc/10/57/45/183105745.db2.gz AWFBCINIJPAXTN-UHFFFAOYSA-N 1 0 322.328 3.575 10 5 DHBERO C[C@@H]([NH2+][C@@H](CN(C)C)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000122137180 132162052 /nfs/dbraw/zinc/16/20/52/132162052.db2.gz IHTQFRTVIKPTGF-KDOFPFPSSA-N 1 0 313.401 3.548 10 5 DHBERO CC[C@@H]([NH2+]Cc1ccc(OC)c([N+](=O)[O-])c1)c1cccs1 ZINC000049530828 332315640 /nfs/dbraw/zinc/31/56/40/332315640.db2.gz ZJAXKYOHTLWRGP-GFCCVEGCSA-N 1 0 306.387 3.906 10 5 DHBERO CCC[C@H]([NH2+]C[C@@H]1CCCC[C@@H]1O)c1cccc([N+](=O)[O-])c1 ZINC000158228829 521158659 /nfs/dbraw/zinc/15/86/59/521158659.db2.gz ACCCDLSBCIFXPU-XIRDDKMYSA-N 1 0 306.406 3.577 10 5 DHBERO CC[N+](CC)(CC)CCC(F)(F)C(F)(F)Br ZINC000098210541 563543836 /nfs/dbraw/zinc/54/38/36/563543836.db2.gz YIWDMGRWAVGXTA-UHFFFAOYSA-N 1 0 309.165 3.876 10 5 DHBERO O[C@@H](C[NH+]1CCCCC1)c1c2ccccc2nc2ccccc21 ZINC000004773976 181150468 /nfs/dbraw/zinc/15/04/68/181150468.db2.gz NJBBDDMYJMWAFJ-IBGZPJMESA-N 1 0 306.409 3.907 10 5 DHBERO CC[C@H]([NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1)C(C)C ZINC000042585983 183287795 /nfs/dbraw/zinc/28/77/95/183287795.db2.gz QCDQRYIIOWQCLM-LBPRGKRZSA-N 1 0 315.211 3.882 10 5 DHBERO Cc1cc(N[C@H]2CCC[N@@H+](C3CCCCC3)C2)ncc1[N+](=O)[O-] ZINC000301458281 336308116 /nfs/dbraw/zinc/30/81/16/336308116.db2.gz XRGCYBSIAUDYEE-AWEZNQCLSA-N 1 0 318.421 3.507 10 5 DHBERO Cc1csc([C@H]2CCC[N@H+](Cc3ccc([N+](=O)[O-])cc3)C2)n1 ZINC000156963648 526442470 /nfs/dbraw/zinc/44/24/70/526442470.db2.gz NAECQVZRZGPTPW-AWEZNQCLSA-N 1 0 317.414 3.739 10 5 DHBERO CC(C)[NH+](Cc1cc([N+](=O)[O-])ccc1Br)C(C)C ZINC000675056380 563910151 /nfs/dbraw/zinc/91/01/51/563910151.db2.gz OWDNPCJYRRVPJS-UHFFFAOYSA-N 1 0 315.211 3.976 10 5 DHBERO Cc1ccc(C[N@@H+]2CCC[C@H](c3nccs3)C2)cc1[N+](=O)[O-] ZINC000092788628 1020112005 /nfs/dbraw/zinc/11/20/05/1020112005.db2.gz CJPLXWUKCGZSOG-AWEZNQCLSA-N 1 0 317.414 3.739 10 5 DHBERO CC[C@@H](NC1CC[NH+](C(C)C)CC1)c1cccc([N+](=O)[O-])c1 ZINC000236996238 202115417 /nfs/dbraw/zinc/11/54/17/202115417.db2.gz WDAPBRBBVOIZLL-QGZVFWFLSA-N 1 0 305.422 3.508 10 5 DHBERO Cc1cc([N+](=O)[O-])cnc1N[C@@H]1CCC[N@@H+](C2CCCCC2)C1 ZINC000301169363 336293118 /nfs/dbraw/zinc/29/31/18/336293118.db2.gz FXHISEJAFUSGOO-CQSZACIVSA-N 1 0 318.421 3.507 10 5 DHBERO C[C@@H](C[N+](C)(C)C)N1c2ccccc2Sc2cccnc21 ZINC000095858105 717140218 /nfs/dbraw/zinc/14/02/18/717140218.db2.gz BUJJOVHLQRMUJL-ZDUSSCGKSA-N 1 0 300.451 3.779 10 5 DHBERO CC(C)[N+](C)(C)C[C@H](O)CN(c1ccccc1)c1ccccc1 ZINC000004018247 181063017 /nfs/dbraw/zinc/06/30/17/181063017.db2.gz WINYVYONELSCST-HXUWFJFHSA-N 1 0 313.465 3.670 10 5 DHBERO C[NH+]1CCC2(CN(c3ccccc3[N+](=O)[O-])c3ccccc32)CC1 ZINC000028108566 182508903 /nfs/dbraw/zinc/50/89/03/182508903.db2.gz GHYMUJBDBUDPNI-UHFFFAOYSA-N 1 0 323.396 3.710 10 5 DHBERO C[NH2+][C@@H](CCc1ccc([N+](=O)[O-])cc1Br)C(C)C ZINC000037948982 182942115 /nfs/dbraw/zinc/94/21/15/182942115.db2.gz MYHWVNMAMAGEOB-ZDUSSCGKSA-N 1 0 315.211 3.534 10 5 DHBERO C[NH+](C)CC(C)(C)Oc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000584621212 337374794 /nfs/dbraw/zinc/37/47/94/337374794.db2.gz RNQQFNPWOJOMFY-UHFFFAOYSA-N 1 0 314.385 3.981 10 5 DHBERO CC[C@H]([NH2+]CCCCCn1cccn1)c1cccc([N+](=O)[O-])c1 ZINC000181547518 522580338 /nfs/dbraw/zinc/58/03/38/522580338.db2.gz FHAPNJDGRWTVEZ-KRWDZBQOSA-N 1 0 316.405 3.703 10 5 DHBERO CC[NH2+][C@H](CC)CCc1ccc([N+](=O)[O-])cc1Br ZINC000037948782 182942225 /nfs/dbraw/zinc/94/22/25/182942225.db2.gz NBIKMEOHKVINIJ-LLVKDONJSA-N 1 0 315.211 3.678 10 5 DHBERO O=[N+]([O-])c1ccc(F)cc1NC1CC[NH+](CC2CCCC2)CC1 ZINC000302820777 336370607 /nfs/dbraw/zinc/37/06/07/336370607.db2.gz PXCHWGRENWUXIW-UHFFFAOYSA-N 1 0 321.396 3.800 10 5 DHBERO Cc1csc([C@@H]2CCC[N@H+](Cc3ccccc3[N+](=O)[O-])C2)n1 ZINC000156978264 526422270 /nfs/dbraw/zinc/42/22/70/526422270.db2.gz ZBMBTTAFVSLGMV-CQSZACIVSA-N 1 0 317.414 3.739 10 5 DHBERO CC[N+](C)(CC)CC#C[C@](O)(c1ccccc1)C1CCCCC1 ZINC000002038887 717094738 /nfs/dbraw/zinc/09/47/38/717094738.db2.gz TZPUGFPDDADIBK-NRFANRHFSA-N 1 0 314.493 3.944 10 5 DHBERO CC[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1Br)C(C)C ZINC000042588740 183288379 /nfs/dbraw/zinc/28/83/79/183288379.db2.gz OKAQQCVVMAZRFS-CYBMUJFWSA-N 1 0 315.211 3.882 10 5 DHBERO Cc1cc([N+](=O)[O-])cc(Cl)c1N1CCC([NH+]2CCCC2)CC1 ZINC000302667949 336364103 /nfs/dbraw/zinc/36/41/03/336364103.db2.gz JTYQHXLSKYUCIF-UHFFFAOYSA-N 1 0 323.824 3.621 10 5 DHBERO COc1cc(CN2CCC[C@@H]2c2ccco2)c([N+](=O)[O-])cc1F ZINC000184217082 337197422 /nfs/dbraw/zinc/19/74/22/337197422.db2.gz WGMCFXLMUZJOCY-CYBMUJFWSA-N 1 0 320.320 3.673 10 5 DHBERO COc1cc(CN2CCC[C@H]2c2ccco2)c([N+](=O)[O-])cc1F ZINC000184217104 337197448 /nfs/dbraw/zinc/19/74/48/337197448.db2.gz WGMCFXLMUZJOCY-ZDUSSCGKSA-N 1 0 320.320 3.673 10 5 DHBERO C[C@@H](COCc1ccccc1)[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000178065916 340446617 /nfs/dbraw/zinc/44/66/17/340446617.db2.gz HOKIWKDERPMVBG-GJZGRUSLSA-N 1 0 314.385 3.851 10 5 DHBERO CCC[NH+]1CCC(N[C@@H](CC)c2cccc([N+](=O)[O-])c2)CC1 ZINC000120288467 132142885 /nfs/dbraw/zinc/14/28/85/132142885.db2.gz IBUYUWREZBOHRJ-KRWDZBQOSA-N 1 0 305.422 3.510 10 5 DHBERO O=[N+]([O-])c1ccc(NCC[NH2+]CC2CCCCC2)c(Cl)c1 ZINC000010475125 181672160 /nfs/dbraw/zinc/67/21/60/181672160.db2.gz UDEATCDQHOBLCU-UHFFFAOYSA-N 1 0 311.813 3.830 10 5 DHBERO COc1ccc2c(c1OC)[C@@]13CCCC[C@H]1[C@@H](C2)[N+](C)(C)CC3 ZINC000006482997 717104679 /nfs/dbraw/zinc/10/46/79/717104679.db2.gz HCTMPJXTTDVHLR-RZQQEMMASA-N 1 0 316.465 3.537 10 5 DHBERO C[N@@+]12CCCC[C@@H]1[C@H](COC(=O)/C=C\c1ccccc1)CCC2 ZINC000254351946 717170576 /nfs/dbraw/zinc/17/05/76/717170576.db2.gz WTBBSBSTSYXEEI-XKZJXRQESA-N 1 0 314.449 3.652 10 5 DHBERO O=[N+]([O-])c1c(F)cccc1N1CCC[C@@H]([NH+]2CCCCCC2)C1 ZINC000301981676 336341186 /nfs/dbraw/zinc/34/11/86/336341186.db2.gz JAZUFXSEYMXALR-CQSZACIVSA-N 1 0 321.396 3.579 10 5 DHBERO C[C@H](COCc1ccccc1)[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000178065933 340446615 /nfs/dbraw/zinc/44/66/15/340446615.db2.gz HOKIWKDERPMVBG-CABCVRRESA-N 1 0 314.385 3.851 10 5 DHBERO CC[C@H](NC1CC[NH+](C(C)C)CC1)c1cccc([N+](=O)[O-])c1 ZINC000236918170 202070226 /nfs/dbraw/zinc/07/02/26/202070226.db2.gz WDAPBRBBVOIZLL-KRWDZBQOSA-N 1 0 305.422 3.508 10 5 DHBERO COc1ccc(C[NH2+][C@@H]2CCCc3ccccc32)cc1[N+](=O)[O-] ZINC000121194220 333348951 /nfs/dbraw/zinc/34/89/51/333348951.db2.gz IQPSNDXHWFOCTO-MRXNPFEDSA-N 1 0 312.369 3.771 10 5 DHBERO C[NH+](C)[C@H](CNc1cc(F)ccc1[N+](=O)[O-])c1cccc(F)c1 ZINC000302864168 336372377 /nfs/dbraw/zinc/37/23/77/336372377.db2.gz SPWNWZBIMNVCBO-MRXNPFEDSA-N 1 0 321.327 3.588 10 5 DHBERO [O-][n+]1c2ccccc2c2ccccc2c1CC[NH+]1CCCCC1 ZINC000584650429 337380840 /nfs/dbraw/zinc/38/08/40/337380840.db2.gz KMEPPWNXQMSPOZ-UHFFFAOYSA-N 1 0 306.409 3.655 10 5 DHBERO C[NH+](C)[C@@H](CNc1cc(F)ccc1[N+](=O)[O-])c1cccs1 ZINC000302869372 336372523 /nfs/dbraw/zinc/37/25/23/336372523.db2.gz XKZJRLUNAYYEFN-ZDUSSCGKSA-N 1 0 309.366 3.510 10 5 DHBERO CC[C@@H]([NH2+][C@H](C)c1cncc(F)c1)c1cccc([N+](=O)[O-])c1 ZINC000161625142 522940604 /nfs/dbraw/zinc/94/06/04/522940604.db2.gz XXCFKZYRDBKMLK-BDJLRTHQSA-N 1 0 303.337 3.931 10 5 DHBERO C[C@H](C[N+](C)(C)C)N1c2ccccc2Sc2cccnc21 ZINC000095858106 717140233 /nfs/dbraw/zinc/14/02/33/717140233.db2.gz BUJJOVHLQRMUJL-CYBMUJFWSA-N 1 0 300.451 3.779 10 5 DHBERO