smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCN(C)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000037098374 169081705 /nfs/dbraw/zinc/08/17/05/169081705.db2.gz OMEOTUXQYDDXJB-UHFFFAOYSA-N 0 1 242.706 3.090 20 5 BGBDMN O=[N+]([O-])c1cc(CN2CCCCCC2)cs1 ZINC000047264461 368458455 /nfs/dbraw/zinc/45/84/55/368458455.db2.gz UPHHUOLHPPVOSL-UHFFFAOYSA-N 0 1 240.328 3.032 20 5 BGBDMN CCCC[N@@H+](C)Cc1cccc([N+](=O)[O-])c1C ZINC000051179905 350613400 /nfs/dbraw/zinc/61/34/00/350613400.db2.gz YZOAGDZDOYTJKZ-UHFFFAOYSA-N 0 1 236.315 3.135 20 5 BGBDMN CN(Cc1csc([N+](=O)[O-])c1)C1CCCC1 ZINC000054173029 351744666 /nfs/dbraw/zinc/74/46/66/351744666.db2.gz BJPYNIJMDHOZQK-UHFFFAOYSA-N 0 1 240.328 3.031 20 5 BGBDMN CCCCN(CC)Cc1csc([N+](=O)[O-])c1 ZINC000054174373 388020160 /nfs/dbraw/zinc/02/01/60/388020160.db2.gz MXMYKQKIWOPRMK-UHFFFAOYSA-N 0 1 242.344 3.278 20 5 BGBDMN CCC[C@@H](C)N(C)Cc1csc([N+](=O)[O-])c1 ZINC000054174930 363563886 /nfs/dbraw/zinc/56/38/86/363563886.db2.gz BEMAURDADZYGRA-SECBINFHSA-N 0 1 242.344 3.277 20 5 BGBDMN CCC[C@H](C)N(C)Cc1csc([N+](=O)[O-])c1 ZINC000054174931 363563302 /nfs/dbraw/zinc/56/33/02/363563302.db2.gz BEMAURDADZYGRA-VIFPVBQESA-N 0 1 242.344 3.277 20 5 BGBDMN CC(C)CCN(C)Cc1csc([N+](=O)[O-])c1 ZINC000054271532 359930717 /nfs/dbraw/zinc/93/07/17/359930717.db2.gz GFPQQMZEJXOVHR-UHFFFAOYSA-N 0 1 242.344 3.134 20 5 BGBDMN CCN(Cc1csc([N+](=O)[O-])c1)CC(C)C ZINC000056493496 358898357 /nfs/dbraw/zinc/89/83/57/358898357.db2.gz VVLYHNKSVLKYML-UHFFFAOYSA-N 0 1 242.344 3.134 20 5 BGBDMN CC[N@H+](Cc1csc([N+](=O)[O-])c1)CC(C)C ZINC000056493496 358898353 /nfs/dbraw/zinc/89/83/53/358898353.db2.gz VVLYHNKSVLKYML-UHFFFAOYSA-N 0 1 242.344 3.134 20 5 BGBDMN C[C@H](NCc1ccoc1)c1cccc([N+](=O)[O-])c1 ZINC000062103774 385050852 /nfs/dbraw/zinc/05/08/52/385050852.db2.gz MAQCERZNSYECAN-JTQLQIEISA-N 0 1 246.266 3.039 20 5 BGBDMN C[C@@H](NCc1ccoc1)c1cccc([N+](=O)[O-])c1 ZINC000062103775 385051494 /nfs/dbraw/zinc/05/14/94/385051494.db2.gz MAQCERZNSYECAN-SNVBAGLBSA-N 0 1 246.266 3.039 20 5 BGBDMN C[C@@H]1C[C@H](C)C[N@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000069874717 350847793 /nfs/dbraw/zinc/84/77/93/350847793.db2.gz AKDXPTAULBCYPN-TXEJJXNPSA-N 0 1 248.326 3.073 20 5 BGBDMN CCC(C)(C)N(C)Cc1csc([N+](=O)[O-])c1 ZINC000074320495 384280094 /nfs/dbraw/zinc/28/00/94/384280094.db2.gz QZFFXXRNKFKYLP-UHFFFAOYSA-N 0 1 242.344 3.277 20 5 BGBDMN C[C@@H]1CC[C@H](C)[N@@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000076150334 135015139 /nfs/dbraw/zinc/01/51/39/135015139.db2.gz OQHKVEJMBQJUQN-NEPJUHHUSA-N 0 1 248.326 3.215 20 5 BGBDMN C[C@H]1CC[C@H](C)[N@@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000076150335 135014334 /nfs/dbraw/zinc/01/43/34/135014334.db2.gz OQHKVEJMBQJUQN-RYUDHWBXSA-N 0 1 248.326 3.215 20 5 BGBDMN C[C@@H]1CC[C@@H](C)[N@@H+](Cc2ccccc2[N+](=O)[O-])C1 ZINC000076150336 135014596 /nfs/dbraw/zinc/01/45/96/135014596.db2.gz OQHKVEJMBQJUQN-VXGBXAGGSA-N 0 1 248.326 3.215 20 5 BGBDMN C[C@@H]1CC[C@H](C)C[N@@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000076150337 135014919 /nfs/dbraw/zinc/01/49/19/135014919.db2.gz OQHKVEJMBQJUQN-NWDGAFQWSA-N 0 1 248.326 3.215 20 5 BGBDMN CC1(C)CCCN1Cc1csc([N+](=O)[O-])c1 ZINC000077383023 370414077 /nfs/dbraw/zinc/41/40/77/370414077.db2.gz IKHWZOSZORPDSU-UHFFFAOYSA-N 0 1 240.328 3.031 20 5 BGBDMN CC[C@H]1CC[N@@H+](Cc2ccc(C)c([N+](=O)[O-])c2)C1 ZINC000091929514 343611695 /nfs/dbraw/zinc/61/16/95/343611695.db2.gz QMDOAIYCDOETKV-LBPRGKRZSA-N 0 1 248.326 3.135 20 5 BGBDMN CC1(C)CCN1C/C=C/c1ccccc1[N+](=O)[O-] ZINC000093460237 345671849 /nfs/dbraw/zinc/67/18/49/345671849.db2.gz CNOMWUIEFXOORX-FNORWQNLSA-N 0 1 246.310 3.092 20 5 BGBDMN C[C@H](NCc1ccc([N+](=O)[O-])cc1)c1ccoc1 ZINC000094868878 384987230 /nfs/dbraw/zinc/98/72/30/384987230.db2.gz SCPLEZBEIQNVKT-JTQLQIEISA-N 0 1 246.266 3.039 20 5 BGBDMN C[C@@H](NCc1ccc([N+](=O)[O-])cc1)c1ccoc1 ZINC000094868879 322977561 /nfs/dbraw/zinc/97/75/61/322977561.db2.gz SCPLEZBEIQNVKT-SNVBAGLBSA-N 0 1 246.266 3.039 20 5 BGBDMN CCN(CC)Cc1ccc(Cl)cc1[N+](=O)[O-] ZINC000116270761 388708616 /nfs/dbraw/zinc/70/86/16/388708616.db2.gz SLJDPJFKVLTIBR-UHFFFAOYSA-N 0 1 242.706 3.090 20 5 BGBDMN CCCN(C)Cc1ccc(Cl)cc1[N+](=O)[O-] ZINC000116274350 169080931 /nfs/dbraw/zinc/08/09/31/169080931.db2.gz QFPQJHXCUHGZMN-UHFFFAOYSA-N 0 1 242.706 3.090 20 5 BGBDMN Cc1ccc(C[N@H+](C(C)C)C2CC2)cc1[N+](=O)[O-] ZINC000121331938 386893368 /nfs/dbraw/zinc/89/33/68/386893368.db2.gz JDTLGHQETJMSKX-UHFFFAOYSA-N 0 1 248.326 3.276 20 5 BGBDMN CCCN(CCC)Cc1csc([N+](=O)[O-])c1 ZINC000121882618 169150512 /nfs/dbraw/zinc/15/05/12/169150512.db2.gz RWOTWWHAMWUEFX-UHFFFAOYSA-N 0 1 242.344 3.278 20 5 BGBDMN Cc1cc(NC2CC2)c2cc([N+](=O)[O-])ccc2n1 ZINC000122190310 589561538 /nfs/dbraw/zinc/56/15/38/589561538.db2.gz MIFRHPZMLQBMJM-UHFFFAOYSA-N 0 1 243.266 3.026 20 5 BGBDMN C[C@@H]1CC[C@H](C)N1Cc1csc([N+](=O)[O-])c1 ZINC000123343385 177186936 /nfs/dbraw/zinc/18/69/36/177186936.db2.gz DBEABUGNRSEYDD-DTORHVGOSA-N 0 1 240.328 3.029 20 5 BGBDMN C[C@H]1CC[C@H](C)N1Cc1csc([N+](=O)[O-])c1 ZINC000123343639 177200001 /nfs/dbraw/zinc/20/00/01/177200001.db2.gz DBEABUGNRSEYDD-IUCAKERBSA-N 0 1 240.328 3.029 20 5 BGBDMN C[C@@H]1CC[C@@H](C)N1Cc1csc([N+](=O)[O-])c1 ZINC000123343843 176199582 /nfs/dbraw/zinc/19/95/82/176199582.db2.gz DBEABUGNRSEYDD-RKDXNWHRSA-N 0 1 240.328 3.029 20 5 BGBDMN C[C@H](NCc1ccoc1)c1ccc([N+](=O)[O-])cc1 ZINC000129314578 324937288 /nfs/dbraw/zinc/93/72/88/324937288.db2.gz DNIVFVGSNXKXHM-JTQLQIEISA-N 0 1 246.266 3.039 20 5 BGBDMN C[C@@H](NCc1ccoc1)c1ccc([N+](=O)[O-])cc1 ZINC000129314795 324937255 /nfs/dbraw/zinc/93/72/55/324937255.db2.gz DNIVFVGSNXKXHM-SNVBAGLBSA-N 0 1 246.266 3.039 20 5 BGBDMN CCN(CC)Cc1ccc([N+](=O)[O-])cc1Cl ZINC000166451732 384380649 /nfs/dbraw/zinc/38/06/49/384380649.db2.gz NDDBTBVLQWGTDI-UHFFFAOYSA-N 0 1 242.706 3.090 20 5 BGBDMN CCCN(Cc1csc([N+](=O)[O-])c1)C1CC1 ZINC000171679651 169181061 /nfs/dbraw/zinc/18/10/61/169181061.db2.gz ACUJFWMQPRIKOA-UHFFFAOYSA-N 0 1 240.328 3.031 20 5 BGBDMN CN(Cc1ccccc1[N+](=O)[O-])[C@H]1C=CCCC1 ZINC000171732184 388405654 /nfs/dbraw/zinc/40/56/54/388405654.db2.gz WWNJKXBBOBVHMC-ZDUSSCGKSA-N 0 1 246.310 3.135 20 5 BGBDMN CN(Cc1ccccc1[N+](=O)[O-])[C@@H]1C=CCCC1 ZINC000171732188 388405509 /nfs/dbraw/zinc/40/55/09/388405509.db2.gz WWNJKXBBOBVHMC-CYBMUJFWSA-N 0 1 246.310 3.135 20 5 BGBDMN CC[C@@H](C)CN(C)Cc1csc([N+](=O)[O-])c1 ZINC000171948362 398329100 /nfs/dbraw/zinc/32/91/00/398329100.db2.gz SONLHCWKSJICDV-SECBINFHSA-N 0 1 242.344 3.134 20 5 BGBDMN CC[C@H](C)CN(C)Cc1csc([N+](=O)[O-])c1 ZINC000171948364 171274283 /nfs/dbraw/zinc/27/42/83/171274283.db2.gz SONLHCWKSJICDV-VIFPVBQESA-N 0 1 242.344 3.134 20 5 BGBDMN C[C@H]1CC[C@H](C)[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000174468463 388440871 /nfs/dbraw/zinc/44/08/71/388440871.db2.gz VOBVKLXWJWYNLB-RYUDHWBXSA-N 0 1 248.326 3.215 20 5 BGBDMN C[C@@H]1CC[C@@H](C)[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000174468477 388440906 /nfs/dbraw/zinc/44/09/06/388440906.db2.gz VOBVKLXWJWYNLB-VXGBXAGGSA-N 0 1 248.326 3.215 20 5 BGBDMN C[C@@H]1CC[C@H](C)C[N@@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000174468489 388440992 /nfs/dbraw/zinc/44/09/92/388440992.db2.gz VOBVKLXWJWYNLB-NWDGAFQWSA-N 0 1 248.326 3.215 20 5 BGBDMN CCCN(C)Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000174835617 169080738 /nfs/dbraw/zinc/08/07/38/169080738.db2.gz GOSZBALTSFMVTH-UHFFFAOYSA-N 0 1 242.706 3.090 20 5 BGBDMN CCC[N@@H+](Cc1ccc(C)c([N+](=O)[O-])c1)C1CC1 ZINC000180097269 385473482 /nfs/dbraw/zinc/47/34/82/385473482.db2.gz NPVPFFACUYVBKZ-UHFFFAOYSA-N 0 1 248.326 3.278 20 5 BGBDMN CCCN(C)Cc1ccc([N+](=O)[O-])cc1Cl ZINC000182098727 169081291 /nfs/dbraw/zinc/08/12/91/169081291.db2.gz MMBYKXZRFSIPGY-UHFFFAOYSA-N 0 1 242.706 3.090 20 5 BGBDMN CC(C)N(C)Cc1ccc([N+](=O)[O-])cc1Cl ZINC000182233810 187309320 /nfs/dbraw/zinc/30/93/20/187309320.db2.gz VUDKWFSZQMNGBG-UHFFFAOYSA-N 0 1 242.706 3.088 20 5 BGBDMN C[C@@H]1CCC[N@@H+](Cc2ccccc2[N+](=O)[O-])[C@H]1C ZINC000246770121 374297050 /nfs/dbraw/zinc/29/70/50/374297050.db2.gz ODOIGDHUXFXMEO-NEPJUHHUSA-N 0 1 248.326 3.215 20 5 BGBDMN C[C@H]1CCC[N@@H+](Cc2ccccc2[N+](=O)[O-])[C@H]1C ZINC000246770138 374297159 /nfs/dbraw/zinc/29/71/59/374297159.db2.gz ODOIGDHUXFXMEO-RYUDHWBXSA-N 0 1 248.326 3.215 20 5 BGBDMN CN(Cc1csc([N+](=O)[O-])c1)CC(C)(C)C ZINC000263800282 385145440 /nfs/dbraw/zinc/14/54/40/385145440.db2.gz QEBRWMAPOUGFHN-UHFFFAOYSA-N 0 1 242.344 3.134 20 5 BGBDMN CCN(CC)Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000266931954 386737646 /nfs/dbraw/zinc/73/76/46/386737646.db2.gz TXJVIAXSLWDKDC-UHFFFAOYSA-N 0 1 242.706 3.090 20 5 BGBDMN CC(C)N(C)Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000268419861 188023511 /nfs/dbraw/zinc/02/35/11/188023511.db2.gz AQECJMFYHVJSDA-UHFFFAOYSA-N 0 1 242.706 3.088 20 5 BGBDMN CC(C)[N@@H+](C)Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000268419861 188023509 /nfs/dbraw/zinc/02/35/09/188023509.db2.gz AQECJMFYHVJSDA-UHFFFAOYSA-N 0 1 242.706 3.088 20 5 BGBDMN CC1=CCN([C@H](C)c2cccc([N+](=O)[O-])c2)CC1 ZINC000270117790 168117266 /nfs/dbraw/zinc/11/72/66/168117266.db2.gz FCFJVUXUDKVTOI-GFCCVEGCSA-N 0 1 246.310 3.308 20 5 BGBDMN CC1=CCN([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1 ZINC000270117793 168117254 /nfs/dbraw/zinc/11/72/54/168117254.db2.gz FCFJVUXUDKVTOI-LBPRGKRZSA-N 0 1 246.310 3.308 20 5 BGBDMN CC1=CCN([C@H](C)c2ccccc2[N+](=O)[O-])CC1 ZINC000270387266 168117355 /nfs/dbraw/zinc/11/73/55/168117355.db2.gz XGRTVLNQIGEWTH-GFCCVEGCSA-N 0 1 246.310 3.308 20 5 BGBDMN CC1=CCN([C@@H](C)c2ccccc2[N+](=O)[O-])CC1 ZINC000270387268 168118018 /nfs/dbraw/zinc/11/80/18/168118018.db2.gz XGRTVLNQIGEWTH-LBPRGKRZSA-N 0 1 246.310 3.308 20 5 BGBDMN CC1=CCCN([C@H](C)c2cccc([N+](=O)[O-])c2)C1 ZINC000280819118 168100408 /nfs/dbraw/zinc/10/04/08/168100408.db2.gz NCZUJEWBRRRGJE-GFCCVEGCSA-N 0 1 246.310 3.308 20 5 BGBDMN CC1=CCCN([C@@H](C)c2cccc([N+](=O)[O-])c2)C1 ZINC000280819120 168099842 /nfs/dbraw/zinc/09/98/42/168099842.db2.gz NCZUJEWBRRRGJE-LBPRGKRZSA-N 0 1 246.310 3.308 20 5 BGBDMN CC1=CCCN([C@H](C)c2ccccc2[N+](=O)[O-])C1 ZINC000280894375 168099174 /nfs/dbraw/zinc/09/91/74/168099174.db2.gz QLQFBUSSQPRZHS-GFCCVEGCSA-N 0 1 246.310 3.308 20 5 BGBDMN CC1=CCCN([C@@H](C)c2ccccc2[N+](=O)[O-])C1 ZINC000280894377 168099155 /nfs/dbraw/zinc/09/91/55/168099155.db2.gz QLQFBUSSQPRZHS-LBPRGKRZSA-N 0 1 246.310 3.308 20 5 BGBDMN CC[C@H]1CCN1C/C=C/c1ccccc1[N+](=O)[O-] ZINC000292749638 385721238 /nfs/dbraw/zinc/72/12/38/385721238.db2.gz IGSVKZPJFKGEFX-IYNGYCSASA-N 0 1 246.310 3.092 20 5 BGBDMN CC[C@@H]1CCN1C/C=C/c1ccccc1[N+](=O)[O-] ZINC000292749642 171023047 /nfs/dbraw/zinc/02/30/47/171023047.db2.gz IGSVKZPJFKGEFX-VUDGCMKMSA-N 0 1 246.310 3.092 20 5 BGBDMN CC(C)[C@@H](C)N(C)Cc1csc([N+](=O)[O-])c1 ZINC000298761543 167367785 /nfs/dbraw/zinc/36/77/85/167367785.db2.gz UJEWGDWOOGMYLF-SECBINFHSA-N 0 1 242.344 3.133 20 5 BGBDMN CC(C)[C@H](C)N(C)Cc1csc([N+](=O)[O-])c1 ZINC000298761545 388651823 /nfs/dbraw/zinc/65/18/23/388651823.db2.gz UJEWGDWOOGMYLF-VIFPVBQESA-N 0 1 242.344 3.133 20 5 BGBDMN CCC[C@H](C)[N@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000337209983 491125269 /nfs/dbraw/zinc/12/52/69/491125269.db2.gz BPUMTDOKHXGDFG-NSHDSACASA-N 0 1 248.326 3.142 20 5 BGBDMN Cc1c(CN2CC=C(C)CC2)cccc1[N+](=O)[O-] ZINC000339630860 168114021 /nfs/dbraw/zinc/11/40/21/168114021.db2.gz XRTIVPOFGBYVQU-UHFFFAOYSA-N 0 1 246.310 3.055 20 5 BGBDMN CC[C@H]1CCCN1Cc1csc([N+](=O)[O-])c1 ZINC000340695622 384534372 /nfs/dbraw/zinc/53/43/72/384534372.db2.gz JPEDXMDZRLYARD-JTQLQIEISA-N 0 1 240.328 3.031 20 5 BGBDMN CC[C@@H]1CCCN1Cc1csc([N+](=O)[O-])c1 ZINC000340695623 345640854 /nfs/dbraw/zinc/64/08/54/345640854.db2.gz JPEDXMDZRLYARD-SNVBAGLBSA-N 0 1 240.328 3.031 20 5 BGBDMN CC[C@@H]1CCC[N@H+]1Cc1csc([N+](=O)[O-])c1 ZINC000340695623 345640850 /nfs/dbraw/zinc/64/08/50/345640850.db2.gz JPEDXMDZRLYARD-SNVBAGLBSA-N 0 1 240.328 3.031 20 5 BGBDMN Cc1c(CN2CCC23CCC3)cccc1[N+](=O)[O-] ZINC000348306927 136065716 /nfs/dbraw/zinc/06/57/16/136065716.db2.gz NBYSEZYOGKCMHC-UHFFFAOYSA-N 0 1 246.310 3.032 20 5 BGBDMN Cc1c(C[N@H+]2CCC23CCC3)cccc1[N+](=O)[O-] ZINC000348306927 136065715 /nfs/dbraw/zinc/06/57/15/136065715.db2.gz NBYSEZYOGKCMHC-UHFFFAOYSA-N 0 1 246.310 3.032 20 5 BGBDMN CC(C)N(Cc1csc([N+](=O)[O-])c1)C(C)C ZINC000352771083 188057903 /nfs/dbraw/zinc/05/79/03/188057903.db2.gz XACBNYUCNTVRLK-UHFFFAOYSA-N 0 1 242.344 3.275 20 5 BGBDMN Cc1ccc(CN2CCC23CCC3)cc1[N+](=O)[O-] ZINC000353655851 388372240 /nfs/dbraw/zinc/37/22/40/388372240.db2.gz QUDMOSVXPALDAL-UHFFFAOYSA-N 0 1 246.310 3.032 20 5 BGBDMN CCN(Cc1csc([N+](=O)[O-])c1)C1CCC1 ZINC000353879512 371963689 /nfs/dbraw/zinc/96/36/89/371963689.db2.gz OJKAAMSDCJFKIT-UHFFFAOYSA-N 0 1 240.328 3.031 20 5 BGBDMN Cc1ccc(CN2CC=C(C)CC2)cc1[N+](=O)[O-] ZINC000353909969 168114326 /nfs/dbraw/zinc/11/43/26/168114326.db2.gz FBHDTYYIRDFQPE-UHFFFAOYSA-N 0 1 246.310 3.055 20 5 BGBDMN CC1=C(C)CN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000361108581 168084962 /nfs/dbraw/zinc/08/49/62/168084962.db2.gz CSJFCILWSDGLOX-UHFFFAOYSA-N 0 1 246.310 3.137 20 5 BGBDMN CC1=C(C)CN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000361126287 168086052 /nfs/dbraw/zinc/08/60/52/168086052.db2.gz MDDTXMDGOILHHS-UHFFFAOYSA-N 0 1 246.310 3.137 20 5 BGBDMN CC(C)CSCc1cc(O)ccc1[N+](=O)[O-] ZINC000412982147 191330165 /nfs/dbraw/zinc/33/01/65/191330165.db2.gz XNYMOQOUQXBLSH-UHFFFAOYSA-N 0 1 241.312 3.190 20 5 BGBDMN O=[N+]([O-])c1ccc(O)cc1CSC1CCC1 ZINC000413005966 191338474 /nfs/dbraw/zinc/33/84/74/191338474.db2.gz XRDGCFJMMJQLFQ-UHFFFAOYSA-N 0 1 239.296 3.086 20 5 BGBDMN C[C@@H]1[C@@H](C)[C@H](C)C[N@H+]1Cc1ccccc1[N+](=O)[O-] ZINC000418111708 388674561 /nfs/dbraw/zinc/67/45/61/388674561.db2.gz ANBBABCYUWIOLL-GRYCIOLGSA-N 0 1 248.326 3.071 20 5 BGBDMN C[C@H]1[C@@H](C)[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1C ZINC000418111709 388674680 /nfs/dbraw/zinc/67/46/80/388674680.db2.gz ANBBABCYUWIOLL-IJLUTSLNSA-N 0 1 248.326 3.071 20 5 BGBDMN C[C@@H]1[C@H](C)C[N@@H+](Cc2ccccc2[N+](=O)[O-])[C@H]1C ZINC000418111710 388675141 /nfs/dbraw/zinc/67/51/41/388675141.db2.gz ANBBABCYUWIOLL-UTUOFQBUSA-N 0 1 248.326 3.071 20 5 BGBDMN C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])[C@@H](C)[C@H]1C ZINC000418111711 388675440 /nfs/dbraw/zinc/67/54/40/388675440.db2.gz ANBBABCYUWIOLL-WOPDTQHZSA-N 0 1 248.326 3.071 20 5 BGBDMN CC[C@@H]1CCN1C/C=C\c1ccccc1[N+](=O)[O-] ZINC000430195393 201151953 /nfs/dbraw/zinc/15/19/53/201151953.db2.gz IGSVKZPJFKGEFX-SCXUMTSISA-N 0 1 246.310 3.092 20 5 BGBDMN CC[C@H]1CCN1C/C=C\c1ccccc1[N+](=O)[O-] ZINC000430195394 201151225 /nfs/dbraw/zinc/15/12/25/201151225.db2.gz IGSVKZPJFKGEFX-VGVVRCBHSA-N 0 1 246.310 3.092 20 5 BGBDMN Cc1c(CN2CCC=C(C)C2)cccc1[N+](=O)[O-] ZINC000436265454 201316704 /nfs/dbraw/zinc/31/67/04/201316704.db2.gz XNSMNBDNAXNFNR-UHFFFAOYSA-N 0 1 246.310 3.055 20 5 BGBDMN Cc1ccc(CN2CCC=C(C)C2)cc1[N+](=O)[O-] ZINC000437343652 201350383 /nfs/dbraw/zinc/35/03/83/201350383.db2.gz KVNRYFBNHYIRKH-UHFFFAOYSA-N 0 1 246.310 3.055 20 5 BGBDMN CC[C@H]1CC[N@H+]([C@H](C)c2ccccc2[N+](=O)[O-])C1 ZINC000445435167 388628377 /nfs/dbraw/zinc/62/83/77/388628377.db2.gz FHDUTROIBDYTOY-NEPJUHHUSA-N 0 1 248.326 3.388 20 5 BGBDMN CC[C@@H]1CC[N@H+]([C@@H](C)c2ccccc2[N+](=O)[O-])C1 ZINC000445435168 388628254 /nfs/dbraw/zinc/62/82/54/388628254.db2.gz FHDUTROIBDYTOY-NWDGAFQWSA-N 0 1 248.326 3.388 20 5 BGBDMN CC[C@@H]1CC[N@H+]([C@H](C)c2ccccc2[N+](=O)[O-])C1 ZINC000445435170 388627960 /nfs/dbraw/zinc/62/79/60/388627960.db2.gz FHDUTROIBDYTOY-VXGBXAGGSA-N 0 1 248.326 3.388 20 5 BGBDMN CCC1(CC)CN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000459575275 203305217 /nfs/dbraw/zinc/30/52/17/203305217.db2.gz BRCHYLDTOCWQRN-UHFFFAOYSA-N 0 1 248.326 3.217 20 5 BGBDMN CCC1(CC)CN(Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000459592341 203309826 /nfs/dbraw/zinc/30/98/26/203309826.db2.gz HKQCHHSEXMRJGM-UHFFFAOYSA-N 0 1 248.326 3.217 20 5 BGBDMN CCC1(CC)CN(Cc2ccccc2[N+](=O)[O-])C1 ZINC000459600091 203312288 /nfs/dbraw/zinc/31/22/88/203312288.db2.gz RVTQCIQXMUVEFR-UHFFFAOYSA-N 0 1 248.326 3.217 20 5 BGBDMN CC(C)(C)C1CN(Cc2cccc([N+](=O)[O-])c2)C1 ZINC000459631537 203323472 /nfs/dbraw/zinc/32/34/72/203323472.db2.gz CUCCUTJHJNQQMF-UHFFFAOYSA-N 0 1 248.326 3.073 20 5 BGBDMN CC(C)(C)C1CN(Cc2ccccc2[N+](=O)[O-])C1 ZINC000459637158 203327212 /nfs/dbraw/zinc/32/72/12/203327212.db2.gz LDDQQVXWHZYGQI-UHFFFAOYSA-N 0 1 248.326 3.073 20 5 BGBDMN CCC1(C)CN(Cc2ccc([N+](=O)[O-])cc2C)C1 ZINC000459642086 203329620 /nfs/dbraw/zinc/32/96/20/203329620.db2.gz YSAWSBDTYRNUSI-UHFFFAOYSA-N 0 1 248.326 3.135 20 5 BGBDMN C[C@@H]1C[C@H](C)N1C/C=C\c1ccccc1[N+](=O)[O-] ZINC000525996769 388683596 /nfs/dbraw/zinc/68/35/96/388683596.db2.gz HMIJOZCUVOXHGN-KRYZUYOTSA-N 0 1 246.310 3.091 20 5 BGBDMN C[C@@H]1C[C@@H](C)N1C/C=C\c1ccccc1[N+](=O)[O-] ZINC000525996770 388683399 /nfs/dbraw/zinc/68/33/99/388683399.db2.gz HMIJOZCUVOXHGN-LWSHCTJVSA-N 0 1 246.310 3.091 20 5 BGBDMN C[C@@H]1C[C@H](C)N1C/C=C/c1ccccc1[N+](=O)[O-] ZINC000525996771 388683412 /nfs/dbraw/zinc/68/34/12/388683412.db2.gz HMIJOZCUVOXHGN-MNHHLFBFSA-N 0 1 246.310 3.091 20 5 BGBDMN C[C@@H]1C[C@@H](C)N1C/C=C/c1ccccc1[N+](=O)[O-] ZINC000525996772 388683365 /nfs/dbraw/zinc/68/33/65/388683365.db2.gz HMIJOZCUVOXHGN-ONYUAGEFSA-N 0 1 246.310 3.091 20 5 BGBDMN CC1(C)CCN1C/C=C\c1ccccc1[N+](=O)[O-] ZINC000538737793 384731745 /nfs/dbraw/zinc/73/17/45/384731745.db2.gz CNOMWUIEFXOORX-ALCCZGGFSA-N 0 1 246.310 3.092 20 5 BGBDMN C[C@@H](c1cccc([N+](=O)[O-])c1)N1[C@H](C)C[C@@H]1C ZINC000548426157 388358941 /nfs/dbraw/zinc/35/89/41/388358941.db2.gz WUQNKPLFZOSPNK-AXFHLTTASA-N 0 1 234.299 3.139 20 5 BGBDMN C[C@H](c1cccc([N+](=O)[O-])c1)N1[C@H](C)C[C@H]1C ZINC000548426158 388359344 /nfs/dbraw/zinc/35/93/44/388359344.db2.gz WUQNKPLFZOSPNK-GMTAPVOTSA-N 0 1 234.299 3.139 20 5 BGBDMN C[C@@H](c1cccc([N+](=O)[O-])c1)N1[C@H](C)C[C@H]1C ZINC000548426159 325456993 /nfs/dbraw/zinc/45/69/93/325456993.db2.gz WUQNKPLFZOSPNK-MXWKQRLJSA-N 0 1 234.299 3.139 20 5 BGBDMN C[C@H](c1cccc([N+](=O)[O-])c1)N1[C@H](C)C[C@@H]1C ZINC000548426160 388359181 /nfs/dbraw/zinc/35/91/81/388359181.db2.gz WUQNKPLFZOSPNK-OUAUKWLOSA-N 0 1 234.299 3.139 20 5 BGBDMN C[C@@H](c1ccccc1[N+](=O)[O-])N1[C@H](C)C[C@@H]1C ZINC000564388689 385538862 /nfs/dbraw/zinc/53/88/62/385538862.db2.gz CPDKIKVRZZQWBF-AXFHLTTASA-N 0 1 234.299 3.139 20 5 BGBDMN C[C@H](c1ccccc1[N+](=O)[O-])N1[C@H](C)C[C@H]1C ZINC000564388701 385541119 /nfs/dbraw/zinc/54/11/19/385541119.db2.gz CPDKIKVRZZQWBF-GMTAPVOTSA-N 0 1 234.299 3.139 20 5 BGBDMN C[C@@H](c1ccccc1[N+](=O)[O-])N1[C@H](C)C[C@H]1C ZINC000564388702 385541357 /nfs/dbraw/zinc/54/13/57/385541357.db2.gz CPDKIKVRZZQWBF-MXWKQRLJSA-N 0 1 234.299 3.139 20 5 BGBDMN C[C@H](c1ccccc1[N+](=O)[O-])N1[C@H](C)C[C@@H]1C ZINC000564388704 385539849 /nfs/dbraw/zinc/53/98/49/385539849.db2.gz CPDKIKVRZZQWBF-OUAUKWLOSA-N 0 1 234.299 3.139 20 5 BGBDMN CN(CC1=CCCC1)Cc1ccccc1[N+](=O)[O-] ZINC000592059140 347732248 /nfs/dbraw/zinc/73/22/48/347732248.db2.gz NUSYYTILWYNRPK-UHFFFAOYSA-N 0 1 246.310 3.137 20 5 BGBDMN C/C=C\CSCc1cc(O)ccc1[N+](=O)[O-] ZINC000593189246 347869682 /nfs/dbraw/zinc/86/96/82/347869682.db2.gz YZRXAIZIANDTQB-IHWYPQMZSA-N 0 1 239.296 3.110 20 5 BGBDMN C/C=C/CSCc1cc(O)ccc1[N+](=O)[O-] ZINC000593189247 347869440 /nfs/dbraw/zinc/86/94/40/347869440.db2.gz YZRXAIZIANDTQB-NSCUHMNNSA-N 0 1 239.296 3.110 20 5 BGBDMN CCCN(Cc1csc([N+](=O)[O-])c1)C(C)C ZINC000594023448 347991407 /nfs/dbraw/zinc/99/14/07/347991407.db2.gz LFFVNEXLTRPSHL-UHFFFAOYSA-N 0 1 242.344 3.277 20 5 BGBDMN CC[C@@H](C)N(CC)Cc1csc([N+](=O)[O-])c1 ZINC000595592636 348278894 /nfs/dbraw/zinc/27/88/94/348278894.db2.gz HMCJIXVJVLINIR-SECBINFHSA-N 0 1 242.344 3.277 20 5 BGBDMN CC[C@H](C)N(CC)Cc1csc([N+](=O)[O-])c1 ZINC000595592637 348278649 /nfs/dbraw/zinc/27/86/49/348278649.db2.gz HMCJIXVJVLINIR-VIFPVBQESA-N 0 1 242.344 3.277 20 5 BGBDMN Cc1ccc([N+](=O)[O-])cc1[C@@H](C)N1CC=CCC1 ZINC000611517368 344748913 /nfs/dbraw/zinc/74/89/13/344748913.db2.gz VHGTZUCZQRLRTD-GFCCVEGCSA-N 0 1 246.310 3.226 20 5 BGBDMN Cc1ccc([N+](=O)[O-])cc1[C@H](C)N1CC=CCC1 ZINC000611517369 344749244 /nfs/dbraw/zinc/74/92/44/344749244.db2.gz VHGTZUCZQRLRTD-LBPRGKRZSA-N 0 1 246.310 3.226 20 5 BGBDMN CC(C)N(C)Cc1ccc(Cl)cc1[N+](=O)[O-] ZINC000760877696 585400622 /nfs/dbraw/zinc/40/06/22/585400622.db2.gz AOIZMJORKWJFBZ-UHFFFAOYSA-N 0 1 242.706 3.088 20 5 BGBDMN C=C/C=C\CC[N@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000877917550 590446916 /nfs/dbraw/zinc/44/69/16/590446916.db2.gz XGOQOSOXEHRXHU-PLNGDYQASA-N 0 1 246.310 3.159 20 5 BGBDMN C=C/C=C/CC[N@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000877917551 590446256 /nfs/dbraw/zinc/44/62/56/590446256.db2.gz XGOQOSOXEHRXHU-SNAWJCMRSA-N 0 1 246.310 3.159 20 5 BGBDMN