smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C)[NH+]1CCCC1 ZINC000032916560 276424886 /nfs/dbraw/zinc/42/48/86/276424886.db2.gz WXEMZSJZSUBWAJ-ZDUSSCGKSA-N 1 0 341.433 2.056 50 5 EEBARO C[NH+](C)CC(=O)NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004706714 462636560 /nfs/dbraw/zinc/63/65/60/462636560.db2.gz YXDZVZYXXDUSMY-UHFFFAOYSA-N 1 0 348.325 2.093 50 5 EEBARO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2cccc([N+](=O)[O-])c2)C1 ZINC000025076528 463108480 /nfs/dbraw/zinc/10/84/80/463108480.db2.gz RYTJWZVFNQIWKR-LSDHHAIUSA-N 1 0 325.368 2.376 50 5 biogenic EEBARO FC(F)(F)Sc1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1 ZINC000019321087 202004399 /nfs/dbraw/zinc/00/43/99/202004399.db2.gz VVQUXLOBZHIBKQ-UHFFFAOYSA-N 1 0 331.387 2.307 50 5 EEBARO C[N@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 ZINC000252460231 278573229 /nfs/dbraw/zinc/57/32/29/278573229.db2.gz CTCZKABHVPGYMK-JCGVQRKDSA-N 1 0 349.454 2.237 50 5 biogenic,in-vitro EEBARO COCCN(C)C(=O)[C@@H]1CCC[N@@H+]([C@H](C)c2cccc([N+](=O)[O-])c2)C1 ZINC000106764086 463534187 /nfs/dbraw/zinc/53/41/87/463534187.db2.gz DLKKNTKHRDYJKH-GDBMZVCRSA-N 1 0 349.431 2.473 50 5 EEBARO C[NH+](C)C[C@@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000022696404 212317999 /nfs/dbraw/zinc/31/79/99/212317999.db2.gz LNXDBXBPMBJWRB-QGZVFWFLSA-N 1 0 343.383 2.393 50 5 EEBARO CS(=O)(=O)c1ccc(NCCC[NH+]2CCCCC2)c([N+](=O)[O-])c1 ZINC000018060665 463004552 /nfs/dbraw/zinc/00/45/52/463004552.db2.gz QBSFUQJPLJWEDO-UHFFFAOYSA-N 1 0 341.433 2.286 50 5 EEBARO C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@@H]6[C@H]54 ZINC000245225995 464469061 /nfs/dbraw/zinc/46/90/61/464469061.db2.gz CTCZKABHVPGYMK-KWKFQVOUSA-N 1 0 349.454 2.237 50 5 EEBARO CC[C@H](CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C)[NH+]1CCCC1 ZINC000032916561 276568606 /nfs/dbraw/zinc/56/86/06/276568606.db2.gz WXEMZSJZSUBWAJ-CYBMUJFWSA-N 1 0 341.433 2.056 50 5 EEBARO COc1cccc(C[NH2+]C[C@H](O)COc2cccc([N+](=O)[O-])c2)c1 ZINC000007975973 258053267 /nfs/dbraw/zinc/05/32/67/258053267.db2.gz JOGXGLSGXYEIJF-HNNXBMFYSA-N 1 0 332.356 2.133 50 5 EEBARO C[N@@H+]1CCN(CCNc2ccc([N+](=O)[O-])cn2)[C@H](c2ccccc2)C1 ZINC000034868615 463430396 /nfs/dbraw/zinc/43/03/96/463430396.db2.gz RGLNXZGTJVHTFE-KRWDZBQOSA-N 1 0 341.415 2.390 50 5 EEBARO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@H]3CCCO3)CC2)c2ccncc21 ZINC000024153755 275036173 /nfs/dbraw/zinc/03/61/73/275036173.db2.gz BPHWYPDFGZADGI-CQSZACIVSA-N 1 0 342.399 2.444 50 5 EEBARO CC[C@H]([NH2+]CCNc1ccccc1[N+](=O)[O-])C(=O)Nc1cc(C)on1 ZINC000028624178 463228419 /nfs/dbraw/zinc/22/84/19/463228419.db2.gz FQSVJRPAANXJFN-LBPRGKRZSA-N 1 0 347.375 2.310 50 5 EEBARO C[NH+](C)C1(CNC(=O)COc2ccccc2[N+](=O)[O-])CCCCC1 ZINC000027580393 212566746 /nfs/dbraw/zinc/56/67/46/212566746.db2.gz KJCCPWCOCUERKD-UHFFFAOYSA-N 1 0 335.404 2.354 50 5 EEBARO Cn1cc([N+](=O)[O-])cc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000014184796 462916871 /nfs/dbraw/zinc/91/68/71/462916871.db2.gz SXFMQODMJCGCMX-UHFFFAOYSA-N 1 0 342.399 2.459 50 5 EEBARO COc1cc(CN2CC[N@@H+]3CCC[C@H]3[C@@H]2C)c([N+](=O)[O-])cc1OC ZINC000034829447 463429839 /nfs/dbraw/zinc/42/98/39/463429839.db2.gz UQLQHGQDTZRGQL-JSGCOSHPSA-N 1 0 335.404 2.281 50 5 EEBARO CN(C[C@@H]1CCC[N@H+](C)C1)c1c2ccccc2n(C)c(=O)c1[N+](=O)[O-] ZINC000585134981 468986020 /nfs/dbraw/zinc/98/60/20/468986020.db2.gz RPINBZXFXRYDKA-CYBMUJFWSA-N 1 0 344.415 2.225 50 5 EEBARO COc1c2c(cc3c1[C@@H](C[C@@H](O)C(F)(F)F)[N+](C)(C)CC3)OCO2 ZINC000000485766 209630487 /nfs/dbraw/zinc/63/04/87/209630487.db2.gz AYHASMIPFMVBGI-ZYHUDNBSSA-N 1 0 348.341 2.411 50 5 biogenic EEBARO CC(C)[N@H+](C)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000000260971 462551732 /nfs/dbraw/zinc/55/17/32/462551732.db2.gz DEHCKAJKKKVXQF-UHFFFAOYSA-N 1 0 341.433 2.088 50 5 EEBARO CC[NH+](CC)CCNC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000015339610 462948408 /nfs/dbraw/zinc/94/84/08/462948408.db2.gz YJRSBGWTMVMVNB-UHFFFAOYSA-N 1 0 348.447 2.269 50 5 EEBARO COC(=O)c1cc(OC)c(OCCC[NH+]2CCCC2)cc1[N+](=O)[O-] ZINC000097756580 463363181 /nfs/dbraw/zinc/36/31/81/463363181.db2.gz UTQPCOHCNUBXLC-UHFFFAOYSA-N 1 0 338.360 2.255 50 5 EEBARO O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)[NH2+][C@@H]2CCc3ccccc3C2)cc1 ZINC000108115375 463591008 /nfs/dbraw/zinc/59/10/08/463591008.db2.gz RYHHOFVNFOFVKB-QRQLOZEOSA-N 1 0 342.395 2.136 50 5 EEBARO C[C@H]1CCCC[N@@H+]1CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012537070 462855213 /nfs/dbraw/zinc/85/52/13/462855213.db2.gz VGZATGXMVPAKAL-HNNXBMFYSA-N 1 0 346.431 2.118 50 5 EEBARO Cc1cccc(Nc2nc(NCCC[NH+](C)C)nc(N)c2[N+](=O)[O-])c1 ZINC000005052955 210375744 /nfs/dbraw/zinc/37/57/44/210375744.db2.gz ZBNGIENUABWYSQ-UHFFFAOYSA-N 1 0 345.407 2.383 50 5 EEBARO O=[N+]([O-])c1ccc([C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000000446529 462563895 /nfs/dbraw/zinc/56/38/95/462563895.db2.gz NOOZVSMQWFDGGH-LJQANCHMSA-N 1 0 341.411 2.446 50 5 EEBARO CN(C)c1ccc2nc3ccc(=[N+](C)C)c([N+](=O)[O-])c-3sc2c1 ZINC000016890018 276885476 /nfs/dbraw/zinc/88/54/76/276885476.db2.gz JICGHBSILZBPAI-UHFFFAOYSA-N 1 0 329.405 2.407 50 5 in-vitro EEBARO CC[C@H](C)[NH2+]CC(=O)NCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000005910051 462672543 /nfs/dbraw/zinc/67/25/43/462672543.db2.gz GQYKDMFXDPLCNZ-JTQLQIEISA-N 1 0 328.800 2.164 50 5 EEBARO COc1ccc(C[NH2+]C[C@H](O)COc2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000000119362 462543084 /nfs/dbraw/zinc/54/30/84/462543084.db2.gz GNPWKXORUUWJHX-HNNXBMFYSA-N 1 0 346.383 2.441 50 5 EEBARO O=c1cc(CN2CC[NH+](CCO)CC2)c2c(ccc3ccccc32)o1 ZINC000020573499 275043617 /nfs/dbraw/zinc/04/36/17/275043617.db2.gz UBESWVFJNFBVPR-UHFFFAOYSA-N 1 0 338.407 2.056 50 5 EEBARO C[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[N@@H+]1CCCC[C@@H]1C ZINC000109031198 463631728 /nfs/dbraw/zinc/63/17/28/463631728.db2.gz CSEPMOKJEDDHOU-QWHCGFSZSA-N 1 0 341.433 2.136 50 5 EEBARO Cc1ccc([N+](=O)[O-])c(NCc2cccnc2N2CC[NH+](C)CC2)n1 ZINC000122575680 222116864 /nfs/dbraw/zinc/11/68/64/222116864.db2.gz MFUJCTNMSYHUFX-UHFFFAOYSA-N 1 0 342.403 2.057 50 5 EEBARO O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCC[NH2+]CC1 ZINC000004013683 275033184 /nfs/dbraw/zinc/03/31/84/275033184.db2.gz LIMYOJCJMVMSQY-UHFFFAOYSA-N 1 0 334.254 2.322 50 5 EEBARO CC1(C)CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)[NH2+]1 ZINC000006634171 462693253 /nfs/dbraw/zinc/69/32/53/462693253.db2.gz ZZOTZISJDCOHFT-UHFFFAOYSA-N 1 0 341.433 2.182 50 5 EEBARO C[C@@H]([NH3+])c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000170684864 226698383 /nfs/dbraw/zinc/69/83/83/226698383.db2.gz RDEFNOMANGBUCD-LLVKDONJSA-N 1 0 335.385 2.093 50 5 EEBARO COC(=O)CCC(=O)N1c2ccc(C)cc2[C@@H]2C[N+](C)(C)CC[C@@H]21 ZINC000004028180 462626638 /nfs/dbraw/zinc/62/66/38/462626638.db2.gz PUPUAKIGZJJADV-RDJZCZTQSA-N 1 0 331.436 2.227 50 5 biogenic EEBARO C[N+](C)(CCN1C(=O)C2=C(SCCS2)C1=O)Cc1ccccc1 ZINC000000392543 206237089 /nfs/dbraw/zinc/23/70/89/206237089.db2.gz YDKJWGKBXGOSBQ-UHFFFAOYSA-N 1 0 349.501 2.323 50 5 EEBARO C[NH+](C)[C@H](CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1cccs1 ZINC000029694578 202190091 /nfs/dbraw/zinc/19/00/91/202190091.db2.gz SNXIFUYEETZSKE-CYBMUJFWSA-N 1 0 334.401 2.271 50 5 EEBARO CC1(C)CC[C@@H]([NH2+]CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000096011712 463141072 /nfs/dbraw/zinc/14/10/72/463141072.db2.gz MRYURGZCFRWRQU-GFCCVEGCSA-N 1 0 341.433 2.041 50 5 EEBARO C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1 ZINC000004306329 462630739 /nfs/dbraw/zinc/63/07/39/462630739.db2.gz USUFHNCCAFMCCF-UHFFFAOYSA-N 1 0 349.370 2.213 50 5 EEBARO CCC[NH+]1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2OC)CC1 ZINC000005041863 462644287 /nfs/dbraw/zinc/64/42/87/462644287.db2.gz GJVAYHLKGOCIIW-UHFFFAOYSA-N 1 0 338.433 2.328 50 5 EEBARO CC1(C)CC(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC(C)(C)[NH2+]1 ZINC000004722427 210259481 /nfs/dbraw/zinc/25/94/81/210259481.db2.gz FSYFFWNZVBGBLR-UHFFFAOYSA-N 1 0 341.433 2.182 50 5 EEBARO O=[N+]([O-])c1ccc([C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000019782384 212066401 /nfs/dbraw/zinc/06/64/01/212066401.db2.gz GTXQPKMVXFQXLR-SFHVURJKSA-N 1 0 327.384 2.450 50 5 EEBARO C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1 ZINC000004306356 210165527 /nfs/dbraw/zinc/16/55/27/210165527.db2.gz KBUCBLHRUWBSKA-UHFFFAOYSA-N 1 0 349.370 2.213 50 5 EEBARO CC[NH+](CC)[C@H](C)CNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C ZINC000032073149 463363878 /nfs/dbraw/zinc/36/38/78/463363878.db2.gz MRLVDXOUSIECIF-GFCCVEGCSA-N 1 0 343.449 2.220 50 5 EEBARO Cc1cc([N+](=O)[O-])cnc1N1CC[NH+](CCc2ccncc2)CC1 ZINC000585132752 468984882 /nfs/dbraw/zinc/98/48/82/468984882.db2.gz SOYRAEDOPRMPKD-UHFFFAOYSA-N 1 0 327.388 2.058 50 5 EEBARO O=[N+]([O-])c1ccc([C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000019782385 212066451 /nfs/dbraw/zinc/06/64/51/212066451.db2.gz GTXQPKMVXFQXLR-GOSISDBHSA-N 1 0 327.384 2.450 50 5 EEBARO CC1(C)CC(NC(=O)COc2ccc([N+](=O)[O-])cc2)CC(C)(C)[NH2+]1 ZINC000005060043 210378466 /nfs/dbraw/zinc/37/84/66/210378466.db2.gz DKIAYPJNIYAQBZ-UHFFFAOYSA-N 1 0 335.404 2.399 50 5 EEBARO C[NH+](C)[C@@H](CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1cccs1 ZINC000029694573 463269462 /nfs/dbraw/zinc/26/94/62/463269462.db2.gz SNXIFUYEETZSKE-ZDUSSCGKSA-N 1 0 334.401 2.271 50 5 EEBARO C[C@@H]1C[NH+](CCCNc2ccc([N+](=O)[O-])c3nonc32)C[C@@H](C)O1 ZINC000012907823 462874350 /nfs/dbraw/zinc/87/43/50/462874350.db2.gz RINIJULNKJSHBN-GHMZBOCLSA-N 1 0 335.364 2.042 50 5 EEBARO CC[C@@H]([NH2+]CCNc1ccccc1[N+](=O)[O-])C(=O)Nc1cc(C)on1 ZINC000028624177 463228166 /nfs/dbraw/zinc/22/81/66/463228166.db2.gz FQSVJRPAANXJFN-GFCCVEGCSA-N 1 0 347.375 2.310 50 5 EEBARO O=[N+]([O-])c1ccc(NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)c2ccncc21 ZINC000108071808 463589543 /nfs/dbraw/zinc/58/95/43/463589543.db2.gz JTSOXKWZKAHADI-STQMWFEESA-N 1 0 328.372 2.418 50 5 EEBARO C[NH+](C)C1(CNC(=O)c2cc([N+](=O)[O-])c[nH]c2=O)CCCCCC1 ZINC000021200974 212215064 /nfs/dbraw/zinc/21/50/64/212215064.db2.gz VNYQWHWIJOHFKU-UHFFFAOYSA-N 1 0 336.392 2.080 50 5 EEBARO COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCC[NH3+])c1 ZINC000004978327 462641937 /nfs/dbraw/zinc/64/19/37/462641937.db2.gz UREPSTBQSMJAQV-UHFFFAOYSA-N 1 0 330.344 2.226 50 5 EEBARO CN(C[C@H]1CCC[N@H+](C)C1)c1c2ccccc2n(C)c(=O)c1[N+](=O)[O-] ZINC000585134982 468986311 /nfs/dbraw/zinc/98/63/11/468986311.db2.gz RPINBZXFXRYDKA-ZDUSSCGKSA-N 1 0 344.415 2.225 50 5 EEBARO C[N+]1(C[C@@H](O)COCCC23CC4CC(CC(C4)C2)C3)CCOCC1 ZINC000004719118 210257291 /nfs/dbraw/zinc/25/72/91/210257291.db2.gz DLCZJIIGYXPASD-WFRNDULYSA-N 1 0 338.512 2.447 50 5 EEBARO O=[N+]([O-])c1ccccc1OC[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000001473277 462583383 /nfs/dbraw/zinc/58/33/83/462583383.db2.gz VKJYLAGCSJCKIV-INIZCTEOSA-N 1 0 328.368 2.393 50 5 EEBARO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000019732557 212058759 /nfs/dbraw/zinc/05/87/59/212058759.db2.gz GQXGWBNRGPDMNO-CABCVRRESA-N 1 0 325.368 2.376 50 5 biogenic EEBARO CN1C=C(C(=O)NCC[N+](C)(C)Cc2ccccc2)C=C/C1=C/N=O ZINC000033849881 463425369 /nfs/dbraw/zinc/42/53/69/463425369.db2.gz ZNWUXMBVLVMAMM-AQTBWJFISA-O 1 0 341.435 2.373 50 5 EEBARO [NH3+]CCN1C(=O)S/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1=O ZINC000003249579 209989144 /nfs/dbraw/zinc/98/91/44/209989144.db2.gz DUXNJTIQDGIKEU-UXBLZVDNSA-N 1 0 327.749 2.243 50 5 EEBARO CC[NH+](CC)CCCNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000004676238 210244416 /nfs/dbraw/zinc/24/44/16/210244416.db2.gz HBIGFEIWSOFKCL-UHFFFAOYSA-N 1 0 339.392 2.074 50 5 EEBARO [NH3+]CCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000261544389 303378406 /nfs/dbraw/zinc/37/84/06/303378406.db2.gz XPPJLPNPUJEJIW-UHFFFAOYSA-N 1 0 349.412 2.135 50 5 EEBARO CC[NH+](CC)[C@H](C)CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000032072383 463363667 /nfs/dbraw/zinc/36/36/67/463363667.db2.gz HAJAMZWQELKREO-LLVKDONJSA-N 1 0 329.422 2.141 50 5 EEBARO O=[N+]([O-])c1ccc(NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)c2ccncc21 ZINC000108071811 463589717 /nfs/dbraw/zinc/58/97/17/463589717.db2.gz JTSOXKWZKAHADI-QWHCGFSZSA-N 1 0 328.372 2.418 50 5 EEBARO C[N@@H+]1CCN(CCNc2ccc([N+](=O)[O-])cn2)[C@@H](c2ccccc2)C1 ZINC000031784675 258005111 /nfs/dbraw/zinc/00/51/11/258005111.db2.gz RGLNXZGTJVHTFE-QGZVFWFLSA-N 1 0 341.415 2.390 50 5 EEBARO O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCCOc1ccccc1 ZINC000004687393 462634985 /nfs/dbraw/zinc/63/49/85/462634985.db2.gz CMOZNIKQPGDONT-UHFFFAOYSA-N 1 0 342.399 2.495 50 5 EEBARO C[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[N@@H+]1CCCC[C@H]1C ZINC000032440952 274224745 /nfs/dbraw/zinc/22/47/45/274224745.db2.gz CSEPMOKJEDDHOU-OLZOCXBDSA-N 1 0 341.433 2.136 50 5 EEBARO Cc1nonc1OCC[NH2+]CCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000005361169 462657480 /nfs/dbraw/zinc/65/74/80/462657480.db2.gz BYUJPIXKKYRUKF-UHFFFAOYSA-N 1 0 341.755 2.020 50 5 EEBARO C[NH+](C)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12 ZINC000005486798 462660873 /nfs/dbraw/zinc/66/08/73/462660873.db2.gz BOTXZPXSICDQHE-UHFFFAOYSA-N 1 0 328.368 2.118 50 5 EEBARO COc1c2c(cc3c1[C@@H](C[C@H](O)C(F)(F)F)[N+](C)(C)CC3)OCO2 ZINC000000485764 462566927 /nfs/dbraw/zinc/56/69/27/462566927.db2.gz AYHASMIPFMVBGI-PWSUYJOCSA-N 1 0 348.341 2.411 50 5 biogenic EEBARO O=C(NCC[NH+]1CCCC1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012585578 462857653 /nfs/dbraw/zinc/85/76/53/462857653.db2.gz OSCSMXJBSFJFLB-UHFFFAOYSA-N 1 0 346.431 2.023 50 5 EEBARO [NH3+]CCCN(Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000261543265 160399019 /nfs/dbraw/zinc/39/90/19/160399019.db2.gz SHHJAJYVRPULCT-UHFFFAOYSA-N 1 0 349.412 2.135 50 5 EEBARO C[NH+]1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000002443701 462594029 /nfs/dbraw/zinc/59/40/29/462594029.db2.gz ICWQOMBLDBHQHC-UHFFFAOYSA-N 1 0 330.344 2.192 50 5 EEBARO Cc1nn([C@@H](C)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1[N+](=O)[O-] ZINC000002778357 209909412 /nfs/dbraw/zinc/90/94/12/209909412.db2.gz DPXIMDOMLKOQTC-NSHDSACASA-N 1 0 337.424 2.086 50 5 EEBARO NC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000055470088 132195173 /nfs/dbraw/zinc/19/51/73/132195173.db2.gz FOXCYCXVNBGXLB-UHFFFAOYSA-N 1 0 340.383 2.016 50 5 EEBARO O=[N+]([O-])c1ccccc1OC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000006062444 462676470 /nfs/dbraw/zinc/67/64/70/462676470.db2.gz VKJYLAGCSJCKIV-MRXNPFEDSA-N 1 0 328.368 2.393 50 5 EEBARO C[N+]1(CCO[S@](=O)C23CC4CC(CC(C4)C2)C3)CCOCC1 ZINC000004165216 462628828 /nfs/dbraw/zinc/62/88/28/462628828.db2.gz OOJIKVGIQWSDDI-JENGMOOGSA-N 1 0 328.498 2.112 50 5 EEBARO C[NH+](C)C[C@H](NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000022696406 212317271 /nfs/dbraw/zinc/31/72/71/212317271.db2.gz LNXDBXBPMBJWRB-KRWDZBQOSA-N 1 0 343.383 2.393 50 5 EEBARO C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@H]6[C@H]54 ZINC000245225993 464468760 /nfs/dbraw/zinc/46/87/60/464468760.db2.gz CTCZKABHVPGYMK-DRGYWFSFSA-N 1 0 349.454 2.237 50 5 EEBARO C[NH+](C)C1(CNC(=O)COc2ccc([N+](=O)[O-])cc2)CCCCC1 ZINC000008673924 462790543 /nfs/dbraw/zinc/79/05/43/462790543.db2.gz DBOAWUWPTYZBIO-UHFFFAOYSA-N 1 0 335.404 2.354 50 5 EEBARO CC(C)(C)[NH2+]CC(=O)NCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000005101439 201638819 /nfs/dbraw/zinc/63/88/19/201638819.db2.gz XETPOWJSNKPVGH-UHFFFAOYSA-N 1 0 328.800 2.164 50 5 EEBARO C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1 ZINC000004306003 462630126 /nfs/dbraw/zinc/63/01/26/462630126.db2.gz WZHQYYVHJVQNAO-UHFFFAOYSA-N 1 0 337.428 2.075 50 5 EEBARO Cc1n(CCO)c(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1 ZINC000006218948 462679517 /nfs/dbraw/zinc/67/95/17/462679517.db2.gz FRULRGWNAQIQGT-UHFFFAOYSA-N 1 0 325.348 2.036 50 5 EEBARO C[N@@+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 ZINC000252460232 464956562 /nfs/dbraw/zinc/95/65/62/464956562.db2.gz CTCZKABHVPGYMK-YIPKKHAISA-N 1 0 349.454 2.237 50 5 biogenic EEBARO CC[NH+](CC)[C@@H](C)CNS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C ZINC000032073147 212786311 /nfs/dbraw/zinc/78/63/11/212786311.db2.gz MRLVDXOUSIECIF-LBPRGKRZSA-N 1 0 343.449 2.220 50 5 EEBARO CC[NH+](CC)CCCNC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000002865595 462605140 /nfs/dbraw/zinc/60/51/40/462605140.db2.gz XDGLZILHZRXYDU-UHFFFAOYSA-N 1 0 347.371 2.163 50 5 EEBARO COc1c2c(cc3c1[C@H](C[C@@H](O)C(F)(F)F)[N+](C)(C)CC3)OCO2 ZINC000000485767 209631281 /nfs/dbraw/zinc/63/12/81/209631281.db2.gz AYHASMIPFMVBGI-CMPLNLGQSA-N 1 0 348.341 2.411 50 5 biogenic EEBARO C[N+]1(CCO[S@@](=O)C23CC4CC(CC(C4)C2)C3)CCOCC1 ZINC000004165215 278573194 /nfs/dbraw/zinc/57/31/94/278573194.db2.gz OOJIKVGIQWSDDI-ACDDGSSXSA-N 1 0 328.498 2.112 50 5 EEBARO C[NH+](C)Cc1ccc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1 ZINC000023962334 463074588 /nfs/dbraw/zinc/07/45/88/463074588.db2.gz KVFJOATUTBGXCH-UHFFFAOYSA-N 1 0 328.372 2.169 50 5 EEBARO COc1cc(CN2CC[N@@H+]3CCC[C@@H]3[C@H]2C)c([N+](=O)[O-])cc1OC ZINC000034829448 463429909 /nfs/dbraw/zinc/42/99/09/463429909.db2.gz UQLQHGQDTZRGQL-TZMCWYRMSA-N 1 0 335.404 2.281 50 5 EEBARO Cc1nonc1OCC[NH2+]CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000004538378 210216996 /nfs/dbraw/zinc/21/69/96/210216996.db2.gz NHHGMLMHEKPEIK-UHFFFAOYSA-N 1 0 341.755 2.020 50 5 EEBARO O=C(Cn1c2ccccc2nc1NCCO)c1ccc([N+](=O)[O-])cc1 ZINC000001822355 462588124 /nfs/dbraw/zinc/58/81/24/462588124.db2.gz SDSZHYWMQMNLID-UHFFFAOYSA-N 1 0 340.339 2.232 50 5 EEBARO Cc1ccc(C(=O)NC(C)(C)c2noc(CN(C)C)n2)cc1[N+](=O)[O-] ZINC000129041514 462685566 /nfs/dbraw/zinc/68/55/66/462685566.db2.gz FJSNRVKWZXWNRZ-UHFFFAOYSA-N 1 0 347.375 2.013 50 5 EEBARO C[C@@H]1C[N@@H+](CCCNc2nc3ccccn3c2[N+](=O)[O-])C[C@H](C)O1 ZINC000025151790 463111335 /nfs/dbraw/zinc/11/13/35/463111335.db2.gz IOWWFCFZEAJPPK-BETUJISGSA-N 1 0 333.392 2.154 50 5 EEBARO COc1ccc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1[N+](=O)[O-] ZINC000106899559 277936257 /nfs/dbraw/zinc/93/62/57/277936257.db2.gz DNYUTQXNIUEKSH-AWEZNQCLSA-N 1 0 338.327 2.049 50 5 EEBARO COc1cc(CN2CC[N@@H+]3CCC[C@@H]3[C@@H]2C)c([N+](=O)[O-])cc1OC ZINC000006416981 462685712 /nfs/dbraw/zinc/68/57/12/462685712.db2.gz UQLQHGQDTZRGQL-GXTWGEPZSA-N 1 0 335.404 2.281 50 5 EEBARO COC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](C2CCCC2)CC1 ZINC000012552503 462856451 /nfs/dbraw/zinc/85/64/51/462856451.db2.gz IEMTXTCLEKQQSQ-UHFFFAOYSA-N 1 0 333.388 2.446 50 5 EEBARO CC1(C)CC(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000000318717 462554571 /nfs/dbraw/zinc/55/45/71/462554571.db2.gz RHMZJJRRRNQICW-UHFFFAOYSA-N 1 0 341.433 2.182 50 5 EEBARO C[C@@H]1CCCC[N@@H+]1CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000012537069 462855701 /nfs/dbraw/zinc/85/57/01/462855701.db2.gz VGZATGXMVPAKAL-OAHLLOKOSA-N 1 0 346.431 2.118 50 5 EEBARO COc1cc([N+](=O)[O-])ccc1NC(=S)NCC[NH+]1CCCCC1 ZINC000004749075 210268743 /nfs/dbraw/zinc/26/87/43/210268743.db2.gz ZHOAGHVCAJPDJV-UHFFFAOYSA-N 1 0 338.433 2.376 50 5 EEBARO COc1ccc(C[NH2+]C[C@@H](O)COc2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000000119359 462543073 /nfs/dbraw/zinc/54/30/73/462543073.db2.gz GNPWKXORUUWJHX-OAHLLOKOSA-N 1 0 346.383 2.441 50 5 EEBARO O=[N+]([O-])c1ccc(N[C@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CO)nc1 ZINC000107138460 463558497 /nfs/dbraw/zinc/55/84/97/463558497.db2.gz RUVCBHJIHXYGSJ-WBVHZDCISA-N 1 0 342.399 2.285 50 5 EEBARO C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2F)n1 ZINC000005091401 210388483 /nfs/dbraw/zinc/38/84/83/210388483.db2.gz CNCQJCCOFCARNB-UHFFFAOYSA-N 1 0 349.370 2.213 50 5 EEBARO C[C@H](CNC(=O)COc1cccc([N+](=O)[O-])c1)[N@@H+]1CCC[C@H](C)C1 ZINC000109049290 463631317 /nfs/dbraw/zinc/63/13/17/463631317.db2.gz UEHVLSZLDABFDD-UONOGXRCSA-N 1 0 335.404 2.210 50 5 EEBARO O=[N+]([O-])c1cc2c(cc1C[NH2+]CCc1ccc3c(c1)OCO3)OCO2 ZINC000019720743 212058410 /nfs/dbraw/zinc/05/84/10/212058410.db2.gz VYKJKFHHJVXARA-UHFFFAOYSA-N 1 0 344.323 2.385 50 5 EEBARO O=C(C[NH+]1CCCCC1)NCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000004834021 210292462 /nfs/dbraw/zinc/29/24/62/210292462.db2.gz YZKSOIAQDZYRLM-UHFFFAOYSA-N 1 0 340.811 2.262 50 5 EEBARO O=[N+]([O-])c1cccc(-c2nc3ccccn3c2CN2CC[NH2+]CC2)c1 ZINC000002599617 462595630 /nfs/dbraw/zinc/59/56/30/462595630.db2.gz REKIDXQUVHXKQN-UHFFFAOYSA-N 1 0 337.383 2.315 50 5 EEBARO CCC[NH+](CCC)CN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000029886023 463277491 /nfs/dbraw/zinc/27/74/91/463277491.db2.gz NYUBLYCGMGVBRM-QGZVFWFLSA-N 1 0 348.403 2.441 50 5 EEBARO CC1(C)CC[C@H]([NH2+]CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000096011711 218513713 /nfs/dbraw/zinc/51/37/13/218513713.db2.gz MRYURGZCFRWRQU-LBPRGKRZSA-N 1 0 341.433 2.041 50 5 EEBARO C[NH+](C)Cc1ccc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)nc1 ZINC000105794068 276811542 /nfs/dbraw/zinc/81/15/42/276811542.db2.gz XZRLSLXYXJUBOG-UHFFFAOYSA-N 1 0 341.415 2.378 50 5 EEBARO COc1c2c(cc3c1[C@H](C[C@H](O)C(F)(F)F)[N+](C)(C)CC3)OCO2 ZINC000000485765 462567177 /nfs/dbraw/zinc/56/71/77/462567177.db2.gz AYHASMIPFMVBGI-JQWIXIFHSA-N 1 0 348.341 2.411 50 5 biogenic EEBARO O=c1cc(C[NH2+]CCN2CCOCC2)c2c(ccc3ccccc32)o1 ZINC000025561258 463129624 /nfs/dbraw/zinc/12/96/24/463129624.db2.gz HLIXBLHYQKCDFW-UHFFFAOYSA-N 1 0 338.407 2.368 50 5 EEBARO C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@H]6[C@@H]54 ZINC000245225996 464469019 /nfs/dbraw/zinc/46/90/19/464469019.db2.gz CTCZKABHVPGYMK-LSLAXJBGSA-N 1 0 349.454 2.237 50 5 EEBARO O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)[NH2+][C@@H]2CCc3ccccc3C2)cc1 ZINC000108115371 463590909 /nfs/dbraw/zinc/59/09/09/463590909.db2.gz RYHHOFVNFOFVKB-NEWSRXKRSA-N 1 0 342.395 2.136 50 5 EEBARO C[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[N@@H+]1CCCC[C@@H]1C ZINC000032440953 274224988 /nfs/dbraw/zinc/22/49/88/274224988.db2.gz CSEPMOKJEDDHOU-STQMWFEESA-N 1 0 341.433 2.136 50 5 EEBARO O=[N+]([O-])c1ccc([C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000000446528 462563752 /nfs/dbraw/zinc/56/37/52/462563752.db2.gz NOOZVSMQWFDGGH-IBGZPJMESA-N 1 0 341.411 2.446 50 5 EEBARO C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1 ZINC000005985949 201670041 /nfs/dbraw/zinc/67/00/41/201670041.db2.gz DEMSUFWAJNQDFJ-UHFFFAOYSA-N 1 0 331.380 2.074 50 5 EEBARO CC[NH+](CC)C[C@H](O)COc1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000003880412 462624864 /nfs/dbraw/zinc/62/48/64/462624864.db2.gz PSPJQQZDQZYLDC-HNNXBMFYSA-N 1 0 337.420 2.277 50 5 EEBARO C[N@+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@H]32)[C@@H]6[C@@H]54 ZINC000245225994 464468920 /nfs/dbraw/zinc/46/89/20/464468920.db2.gz CTCZKABHVPGYMK-JKDAMYQDSA-N 1 0 349.454 2.237 50 5 EEBARO CCCC(=O)O[C@@H](COCc1ccccc1)C[N+]1(C)CCOCC1 ZINC000004310976 462630043 /nfs/dbraw/zinc/63/00/43/462630043.db2.gz LGKQJIJHKQHGPW-GOSISDBHSA-N 1 0 336.452 2.392 50 5 EEBARO O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1 ZINC000004983411 462642230 /nfs/dbraw/zinc/64/22/30/462642230.db2.gz GWUDMNSRUMMKMT-UHFFFAOYSA-N 1 0 326.356 2.257 50 5 EEBARO C[C@H]1C[NH+](CCCNc2nc3ccccn3c2[N+](=O)[O-])C[C@H](C)O1 ZINC000025151797 463111219 /nfs/dbraw/zinc/11/12/19/463111219.db2.gz IOWWFCFZEAJPPK-STQMWFEESA-N 1 0 333.392 2.154 50 5 EEBARO CC(C)(C)C[C@@H](O)C[NH2+]C1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000585134935 468986145 /nfs/dbraw/zinc/98/61/45/468986145.db2.gz PQZDFKDHPQVTRP-OAHLLOKOSA-N 1 0 336.436 2.345 50 5 EEBARO CCN1CC[NH+](C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1 ZINC000004744486 201616655 /nfs/dbraw/zinc/61/66/55/201616655.db2.gz SBTMKAMRSWOVAE-UHFFFAOYSA-N 1 0 332.448 2.197 50 5 EEBARO C[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54 ZINC000001319141 278573248 /nfs/dbraw/zinc/57/32/48/278573248.db2.gz CTCZKABHVPGYMK-VXIAURRFSA-N 1 0 349.454 2.237 50 5 in-vitro EEBARO CN1C=C(C(=O)NCC[N+](C)(C)Cc2ccccc2)C=C/C1=C\N=O ZINC000135678119 463189863 /nfs/dbraw/zinc/18/98/63/463189863.db2.gz ZNWUXMBVLVMAMM-QGOAFFKASA-O 1 0 341.435 2.373 50 5 EEBARO C[N+]1(C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)CCOCC1 ZINC000004719117 462636917 /nfs/dbraw/zinc/63/69/17/462636917.db2.gz DLCZJIIGYXPASD-NRFBVMONSA-N 1 0 338.512 2.447 50 5 EEBARO CC(C)[N@H+](C)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000004674931 210242451 /nfs/dbraw/zinc/24/24/51/210242451.db2.gz JVHRUJUZDGQXBB-UHFFFAOYSA-N 1 0 341.433 2.088 50 5 EEBARO [NH3+]CCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O ZINC000003249580 462613975 /nfs/dbraw/zinc/61/39/75/462613975.db2.gz DUXNJTIQDGIKEU-POHAHGRESA-N 1 0 327.749 2.243 50 5 EEBARO O=c1ccc(-c2cccc([N+](=O)[O-])c2)nn1CC[NH+]1CCCCC1 ZINC000005401053 462658166 /nfs/dbraw/zinc/65/81/66/462658166.db2.gz YUFINOOTYWSYIM-UHFFFAOYSA-N 1 0 328.372 2.304 50 5 EEBARO C[C@H]1C[NH+](CCCNc2ccc([N+](=O)[O-])c3nonc32)C[C@H](C)O1 ZINC000012907834 462874687 /nfs/dbraw/zinc/87/46/87/462874687.db2.gz RINIJULNKJSHBN-QWRGUYRKSA-N 1 0 335.364 2.042 50 5 EEBARO CCC[NH+](CCC)CN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000029886021 463277037 /nfs/dbraw/zinc/27/70/37/463277037.db2.gz NYUBLYCGMGVBRM-KRWDZBQOSA-N 1 0 348.403 2.441 50 5 EEBARO NC(=O)c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000106800681 463538194 /nfs/dbraw/zinc/53/81/94/463538194.db2.gz HSDDHTXPQRHETP-CVEARBPZSA-N 1 0 347.415 2.209 50 5 EEBARO O=C1N=C([n+]2ccccc2)C(=CNNc2ccc([N+](=O)[O-])cc2)S1 ZINC000038191468 213205272 /nfs/dbraw/zinc/20/52/72/213205272.db2.gz OPUBJPKDPUNMNK-UHFFFAOYSA-O 1 0 342.360 2.454 50 5 EEBARO COc1cccc(C[NH2+]C[C@@H](O)COc2cccc([N+](=O)[O-])c2)c1 ZINC000007975978 258053410 /nfs/dbraw/zinc/05/34/10/258053410.db2.gz JOGXGLSGXYEIJF-OAHLLOKOSA-N 1 0 332.356 2.133 50 5 EEBARO C[C@@H]1C[NH+](CCCNc2nc3ccccn3c2[N+](=O)[O-])C[C@@H](C)O1 ZINC000025151786 463112058 /nfs/dbraw/zinc/11/20/58/463112058.db2.gz IOWWFCFZEAJPPK-CHWSQXEVSA-N 1 0 333.392 2.154 50 5 EEBARO Cc1ccc(Nc2nc(NCCC[NH+](C)C)nc(N)c2[N+](=O)[O-])cc1 ZINC000005068852 210382235 /nfs/dbraw/zinc/38/22/35/210382235.db2.gz QZBHEQSGRWOOPD-UHFFFAOYSA-N 1 0 345.407 2.383 50 5 EEBARO Cc1nn([C@H](C)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1[N+](=O)[O-] ZINC000002778358 462601798 /nfs/dbraw/zinc/60/17/98/462601798.db2.gz DPXIMDOMLKOQTC-LLVKDONJSA-N 1 0 337.424 2.086 50 5 EEBARO C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCc3cccnc3)c2)CC1 ZINC000004117521 462628187 /nfs/dbraw/zinc/62/81/87/462628187.db2.gz UGIONADHPAWLPG-UHFFFAOYSA-N 1 0 327.388 2.354 50 5 EEBARO COc1cc(CN2CC[N@@H+]3CCC[C@H]3[C@H]2C)c([N+](=O)[O-])cc1OC ZINC000034829446 463430356 /nfs/dbraw/zinc/43/03/56/463430356.db2.gz UQLQHGQDTZRGQL-OCCSQVGLSA-N 1 0 335.404 2.281 50 5 EEBARO CC[NH+](CC)[C@@H](C)CNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000032072380 463363934 /nfs/dbraw/zinc/36/39/34/463363934.db2.gz HAJAMZWQELKREO-NSHDSACASA-N 1 0 329.422 2.141 50 5 EEBARO CCCC(=O)O[C@H](COCc1ccccc1)C[N+]1(C)CCOCC1 ZINC000004310975 257951217 /nfs/dbraw/zinc/95/12/17/257951217.db2.gz LGKQJIJHKQHGPW-SFHVURJKSA-N 1 0 336.452 2.392 50 5 EEBARO COC(=O)C1CC[NH+](CCC(=O)Nc2cccc([N+](=O)[O-])c2C)CC1 ZINC000026219678 463155178 /nfs/dbraw/zinc/15/51/78/463155178.db2.gz FIMQUDDBZZFOMZ-UHFFFAOYSA-N 1 0 349.387 2.117 50 5 EEBARO Cn1c2ccccc2c(NCC2CC[NH+](C)CC2)c([N+](=O)[O-])c1=O ZINC000585134984 468986326 /nfs/dbraw/zinc/98/63/26/468986326.db2.gz RZBUUSUMYLFPNO-UHFFFAOYSA-N 1 0 330.388 2.200 50 5 EEBARO CCN1CC[NH+](C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000004744488 210267017 /nfs/dbraw/zinc/26/70/17/210267017.db2.gz MPLNMBPECGBKNB-UHFFFAOYSA-N 1 0 332.448 2.197 50 5 EEBARO C[C@@H]1C[N@@H+](CCCNc2ccc([N+](=O)[O-])c3nonc32)C[C@H](C)O1 ZINC000012907831 462874940 /nfs/dbraw/zinc/87/49/40/462874940.db2.gz RINIJULNKJSHBN-PHIMTYICSA-N 1 0 335.364 2.042 50 5 EEBARO Cc1ccc([N+](=O)[O-])c(Sc2nnc(C3CC[NH2+]CC3)n2C)n1 ZINC000126630080 463652950 /nfs/dbraw/zinc/65/29/50/463652950.db2.gz FJHIVJLKLUBTPN-UHFFFAOYSA-N 1 0 334.405 2.045 50 5 EEBARO CN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C1CC[NH+](C)CC1 ZINC000005569885 462662668 /nfs/dbraw/zinc/66/26/68/462662668.db2.gz HSNWFCBIAOZZSC-UHFFFAOYSA-N 1 0 346.431 2.361 50 5 EEBARO CC[NH+](CC)C[C@@H](O)COc1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000003880413 462624593 /nfs/dbraw/zinc/62/45/93/462624593.db2.gz PSPJQQZDQZYLDC-OAHLLOKOSA-N 1 0 337.420 2.277 50 5 EEBARO Cn1ccnc1Sc1cc(N2CC[NH+](C)CC2)ccc1[N+](=O)[O-] ZINC000004846002 462639522 /nfs/dbraw/zinc/63/95/22/462639522.db2.gz KGHNSHNCTKQPKX-UHFFFAOYSA-N 1 0 333.417 2.231 50 5 EEBARO C[C@H]([NH3+])c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000170684861 463695377 /nfs/dbraw/zinc/69/53/77/463695377.db2.gz RDEFNOMANGBUCD-NSHDSACASA-N 1 0 335.385 2.093 50 5 EEBARO CC[C@@H](C)[NH2+]CC(=O)NCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000005909277 462672115 /nfs/dbraw/zinc/67/21/15/462672115.db2.gz GQYKDMFXDPLCNZ-SNVBAGLBSA-N 1 0 328.800 2.164 50 5 EEBARO O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+](C2CC2)[C@@H]2CCc3ccccc32)c1 ZINC000107065276 463557266 /nfs/dbraw/zinc/55/72/66/463557266.db2.gz FEWPZFYUOHIHOG-FUHWJXTLSA-N 1 0 342.399 2.304 50 5 EEBARO CC(C)(C)C[C@H](O)C[NH2+]C1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000585134934 468986186 /nfs/dbraw/zinc/98/61/86/468986186.db2.gz PQZDFKDHPQVTRP-HNNXBMFYSA-N 1 0 336.436 2.345 50 5 EEBARO NC(=O)c1ccc(C[N@@H+]2C[C@@H](O)C[C@H]2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000106800677 463538562 /nfs/dbraw/zinc/53/85/62/463538562.db2.gz HSDDHTXPQRHETP-HOTGVXAUSA-N 1 0 347.415 2.209 50 5 EEBARO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@@H]3CCCO3)CC2)c2ccncc21 ZINC000024153752 275036264 /nfs/dbraw/zinc/03/62/64/275036264.db2.gz BPHWYPDFGZADGI-AWEZNQCLSA-N 1 0 342.399 2.444 50 5 EEBARO