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]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@H]2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)[N@@H+]3CCCC[C@H]1[C@@H]23 ZINC000070454826 291126930 /nfs/dbraw/zinc/12/69/30/291126930.db2.gz GYOGHROCTSEKDY-MPIQXJQFSA-N 1 0 375.509 3.015 1 0 biogenic,in-vitro GGAFRO CC(C)n1c2ccccc2n(Cc2nc3ccccc3n2CC[NH+](C)C)c1=O ZINC000000594344 203840815 /nfs/dbraw/zinc/84/08/15/203840815.db2.gz NRHXMBXHUZVUBS-UHFFFAOYSA-N 1 0 377.492 3.344 1 0 GGAFRO COC(=O)c1cc2c(ccc3c2O[C@H](C[NH2+]CCCc2ccccc2)CO3)[nH]1 ZINC000003801183 204019444 /nfs/dbraw/zinc/01/94/44/204019444.db2.gz NBCYJDUUVPJJKY-MRXNPFEDSA-N 1 0 380.444 3.317 1 0 GGAFRO O=S(=O)(c1ccccc1)N1CCC2(CCC[N@H+](Cc3nccs3)C2)CC1 ZINC000003956413 204022165 /nfs/dbraw/zinc/02/21/65/204022165.db2.gz RAZFCMDURMUDAA-UHFFFAOYSA-N 1 0 391.562 3.210 1 0 GGAFRO CCOC(=O)C[C@@H]1CCc2cc(NC(=O)c3ccc(C(N)=[NH2+])cc3)ccc2C1 ZINC000003982106 204022271 /nfs/dbraw/zinc/02/22/71/204022271.db2.gz DXZOOERHROKAKU-CQSZACIVSA-N 1 0 379.460 3.281 1 0 GGAFRO O=S(=O)(c1ccccc1)N1CCC2(CCC[N@H+](Cc3ccncc3)C2)CC1 ZINC000003956087 204022288 /nfs/dbraw/zinc/02/22/88/204022288.db2.gz YSWJZLJBCCETRW-UHFFFAOYSA-N 1 0 385.533 3.149 1 0 GGAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(/C=C\I)cc1)[NH2+]2 ZINC000003994242 204022309 /nfs/dbraw/zinc/02/23/09/204022309.db2.gz GZWPHROGQGOESZ-CIBWAPOUSA-N 1 0 397.256 3.489 1 0 GGAFRO CC[NH+](CC)CCCNC(=O)c1[nH]c(C)c(C(=O)NC2CCCCC2)c1C ZINC000005135779 204113946 /nfs/dbraw/zinc/11/39/46/204113946.db2.gz KBSBLELZMUILLC-UHFFFAOYSA-N 1 0 376.545 3.156 3 0 GGAFRO COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)N(CC[NH+](C)C)C(=O)C[C@H]12 ZINC000005850652 204154891 /nfs/dbraw/zinc/15/48/91/204154891.db2.gz NSHFMXJGYQEOFH-VAWZGJIGSA-N 1 0 384.520 3.078 1 0 GGAFRO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@H](C(=O)O[C@@H](C)[C@H](C)O)C[N@@H+](C)[C@H]1C2 ZINC000007997168 204258201 /nfs/dbraw/zinc/25/82/01/204258201.db2.gz JQYLIGHHVGCTPR-BPNDGJTPSA-N 1 0 384.520 3.495 1 0 GGAFRO CC[N@H+](Cc1ccncc1)[C@@H]1CCCN(C(=O)c2csc(SC)n2)C1 ZINC000011667581 204349985 /nfs/dbraw/zinc/34/99/85/204349985.db2.gz UAVIXQJECXYYNQ-OAHLLOKOSA-N 1 0 376.551 3.387 1 0 GGAFRO CC[N@H+](Cc1ccncc1)[C@H]1CCCN(C(=O)c2csc(SC)n2)C1 ZINC000011667587 204350347 /nfs/dbraw/zinc/35/03/47/204350347.db2.gz UAVIXQJECXYYNQ-HNNXBMFYSA-N 1 0 376.551 3.387 1 0 GGAFRO CC(C)NC(=O)C1CC[NH+](C2CCN(Cc3ccc(F)cc3F)CC2)CC1 ZINC000011843738 204358078 /nfs/dbraw/zinc/35/80/78/204358078.db2.gz WGUQPXHFZPBRJN-UHFFFAOYSA-N 1 0 379.495 3.166 1 0 GGAFRO O=C(NCC1CC1)C1CC[NH+](C2CCN(c3nc4ccccc4o3)CC2)CC1 ZINC000011874086 204359226 /nfs/dbraw/zinc/35/92/26/204359226.db2.gz SUBYWFLZMHLDHY-UHFFFAOYSA-N 1 0 382.508 3.035 1 0 GGAFRO Cn1cc(C[N@@H+]2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)cn1 ZINC000012301833 204391896 /nfs/dbraw/zinc/39/18/96/204391896.db2.gz UJCFIOHQQACQSZ-MRXNPFEDSA-N 1 0 386.927 3.134 1 0 GGAFRO COc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(C)n3)[N@@H+]3CCC[C@@]23C1=O ZINC000012320318 204397396 /nfs/dbraw/zinc/39/73/96/204397396.db2.gz JAFBRVZWAUSSAY-LEDOBFOHSA-N 1 0 377.488 3.337 3 0 GGAFRO COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccc(C(N)=[NH2+])c2)cc1 ZINC000013558001 204494733 /nfs/dbraw/zinc/49/47/33/204494733.db2.gz GIRHEUHHICWPKH-UHFFFAOYSA-N 1 0 388.427 3.484 1 0 GGAFRO O=C1c2cccc3c(Br)ccc(c32)C(=O)N1[C@H]1C[NH+]2CCC1CC2 ZINC000013899813 204518372 /nfs/dbraw/zinc/51/83/72/204518372.db2.gz HUKIGIDJWKOGKB-INIZCTEOSA-N 1 0 385.261 3.293 1 0 GGAFRO CC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@H](O)C[NH2+]C(C)(C)C ZINC000025977962 204837211 /nfs/dbraw/zinc/83/72/11/204837211.db2.gz WVGAOPSZYMBUJB-OAHLLOKOSA-N 1 0 390.505 3.331 1 0 GGAFRO CCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@@H+]2C ZINC000028257774 204871337 /nfs/dbraw/zinc/87/13/37/204871337.db2.gz VOUOGJPPHPSUFT-JJXSEGSLSA-N 1 0 399.272 3.421 1 0 GGAFRO CCOC(=O)C[C@H]1CCc2ccc(NC(=O)c3ccc(C(N)=[NH2+])cc3)cc2C1 ZINC000027328172 204855321 /nfs/dbraw/zinc/85/53/21/204855321.db2.gz GOTSGLYTIGHIRU-AWEZNQCLSA-N 1 0 379.460 3.281 1 0 GGAFRO C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H]([NH3+])C(F)=C1CCCC1 ZINC000029126130 204886353 /nfs/dbraw/zinc/88/63/53/204886353.db2.gz ZCZMVYLLMXKMON-ZBEGNZNMSA-N 1 0 379.457 3.369 1 0 GGAFRO O=C(CCO[N+](=O)[O-])NCCCCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000029136027 204887627 /nfs/dbraw/zinc/88/76/27/204887627.db2.gz FZBSIZBRWNKKOD-UHFFFAOYSA-N 1 0 386.452 3.020 1 0 GGAFRO CCOc1ccccc1-c1nc2c(nc3cccc(C[NH+]4CCCC4)n32)c(=O)[nH]1 ZINC000028524162 204875891 /nfs/dbraw/zinc/87/58/91/204875891.db2.gz LHIHHCFCFVNTEO-UHFFFAOYSA-N 1 0 389.459 3.232 1 0 GGAFRO O=S(=O)(c1cn([C@@H]2CC[NH2+]C2)c2ncccc12)c1cccc(C(F)(F)F)c1 ZINC000028862199 204883033 /nfs/dbraw/zinc/88/30/33/204883033.db2.gz ZCQPOBYGONRNAP-CYBMUJFWSA-N 1 0 395.406 3.422 1 0 GGAFRO Ic1ccc(Oc2ccc(N3CC[NH2+]CC3)cc2)cc1 ZINC000034883786 204978382 /nfs/dbraw/zinc/97/83/82/204978382.db2.gz AFIBQMXKOKSOEJ-UHFFFAOYSA-N 1 0 380.229 3.493 1 0 in-vivo GGAFRO C[N@H+]1[C@@H]2CC[C@H]1C[C@H]1c3ccc(cc3)NC(=O)CCSCCC(=O)OC[C@@H]21 ZINC000036093186 205005321 /nfs/dbraw/zinc/00/53/21/205005321.db2.gz LXDSBNMMECZLMT-INDMIFKZSA-N 1 0 388.533 3.262 1 0 GGAFRO CCN1C(NCc2ccc(OC)cc2)=[NH+][C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C ZINC000036379132 205015480 /nfs/dbraw/zinc/01/54/80/205015480.db2.gz RRRSUCJOBAJYGE-HBGVWJBISA-N 1 0 395.503 3.395 3 0 GGAFRO O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccnc(N2CC[NH2+]CC2)c1Cl ZINC000038468623 205036528 /nfs/dbraw/zinc/03/65/28/205036528.db2.gz VGSCCXHEFUGWKB-UHFFFAOYSA-N 1 0 388.943 3.091 1 0 GGAFRO C[NH+](C)CCc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(N)n1 ZINC000038544696 205037975 /nfs/dbraw/zinc/03/79/75/205037975.db2.gz DDXUKRBTIMUEPW-UHFFFAOYSA-N 1 0 376.439 3.284 1 0 GGAFRO CN(C)C(=[NH2+])c1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(N)n1 ZINC000040425124 205064836 /nfs/dbraw/zinc/06/48/36/205064836.db2.gz OAKKCWNJPPQZPK-UHFFFAOYSA-N 1 0 375.411 3.067 1 0 GGAFRO CN(CC[NH+]1CCCCC1)C(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2 ZINC000040421122 205065194 /nfs/dbraw/zinc/06/51/94/205065194.db2.gz LJXKGVYWGPLJGB-UHFFFAOYSA-N 1 0 385.508 3.024 1 0 GGAFRO Cc1nc2cnccc2c(=O)n1-c1ccc(OC2CC[NH+](C3CCC3)CC2)cc1 ZINC000040411094 205065398 /nfs/dbraw/zinc/06/53/98/205065398.db2.gz AWUZLCXWWVAKEM-UHFFFAOYSA-N 1 0 390.487 3.485 1 0 GGAFRO C[N@@H+]1CCC[C@@H](Oc2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c32)C1 ZINC000040430978 205065475 /nfs/dbraw/zinc/06/54/75/205065475.db2.gz CTUHJNJXPMROFF-CYBMUJFWSA-N 1 0 389.459 3.127 1 0 GGAFRO CN(c1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2n1)C1CC[NH+](C)CC1 ZINC000040429269 205066175 /nfs/dbraw/zinc/06/61/75/205066175.db2.gz FLOQWWLPIRCNAE-UHFFFAOYSA-N 1 0 390.413 3.341 1 0 GGAFRO COc1ccc2c(c1)c(C[NH+](C)C)cn2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000040414145 205066214 /nfs/dbraw/zinc/06/62/14/205066214.db2.gz GDQOSKCQHSLKAE-UHFFFAOYSA-N 1 0 398.459 3.426 1 0 GGAFRO O=C(CCCN1c2ccccc2[C@H]2C[C@@H]3C[NH2+]CCN3C[C@@H]21)c1ccc(F)cc1 ZINC000040592396 205067557 /nfs/dbraw/zinc/06/75/57/205067557.db2.gz IIYOGQVRYCSVTF-LSWJPFSZSA-N 1 0 393.506 3.439 1 0 GGAFRO COc1ccc(-c2cc(-c3nc4ccc(C[NH3+])cc4[nH]3)c(=O)n(C)c2)cc1OC ZINC000045167221 205093368 /nfs/dbraw/zinc/09/33/68/205093368.db2.gz GMCFVUXOANIEOL-UHFFFAOYSA-N 1 0 390.443 3.072 1 0 GGAFRO O=C(Nc1ccc2c(c1)CC[N@H+](C1CCC1)CC2)c1ccc(-n2ccnc2)cn1 ZINC000045228115 205093990 /nfs/dbraw/zinc/09/39/90/205093990.db2.gz ABMBCURIGHSSCW-UHFFFAOYSA-N 1 0 387.487 3.473 1 0 GGAFRO O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[NH2+]C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000045323757 205095433 /nfs/dbraw/zinc/09/54/33/205095433.db2.gz ILFDPRBCGOKYQG-HZPDHXFCSA-N 1 0 392.377 3.054 1 0 GGAFRO O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[NH2+]C[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000045323751 205095874 /nfs/dbraw/zinc/09/58/74/205095874.db2.gz ILFDPRBCGOKYQG-CVEARBPZSA-N 1 0 392.377 3.054 1 0 GGAFRO O=C1NCCc2ccc3c(c21)C[C@H]([NH2+]CCCc1c[nH]c2ccc(F)cc12)CO3 ZINC000045386651 205096218 /nfs/dbraw/zinc/09/62/18/205096218.db2.gz BGGVCPBLHFFERX-KRWDZBQOSA-N 1 0 393.462 3.119 1 0 GGAFRO [NH3+][C@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc54)c3c2)C1 ZINC000045367228 205096394 /nfs/dbraw/zinc/09/63/94/205096394.db2.gz OPTAOWZLDMSBKX-HNNXBMFYSA-N 1 0 392.484 3.086 1 0 GGAFRO CC(C)c1ccc(CCNS(=O)(=O)c2cc(C(N)=[NH2+])ccc2Cl)cc1 ZINC000040848170 205073380 /nfs/dbraw/zinc/07/33/80/205073380.db2.gz GCHOSJGXMHKADP-UHFFFAOYSA-N 1 0 379.913 3.268 1 0 GGAFRO O=S(=O)(c1ccc2nc(N3CC[NH2+]CC3)oc2c1)c1cccc2ccccc21 ZINC000040863730 205074186 /nfs/dbraw/zinc/07/41/86/205074186.db2.gz XIXJSYHSMPCRSE-UHFFFAOYSA-N 1 0 393.468 3.223 1 0 GGAFRO O=S(=O)(c1cccc2oc(N3CC[NH2+]CC3)nc21)c1cccc2ccccc21 ZINC000040860917 205074297 /nfs/dbraw/zinc/07/42/97/205074297.db2.gz UADPBBCFLSQPJT-UHFFFAOYSA-N 1 0 393.468 3.223 1 0 GGAFRO Cc1cc(F)ccc1[C@@H]1CC[N@H+](C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O ZINC000040915285 205075873 /nfs/dbraw/zinc/07/58/73/205075873.db2.gz RWXTYWYNQMAVCA-YPVJZLTNSA-N 1 0 384.495 3.365 1 0 GGAFRO CCC[N@@H+]1CCc2c(sc(N)c2C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000040974628 205076463 /nfs/dbraw/zinc/07/64/63/205076463.db2.gz LEJLLKVFMAJRLG-UHFFFAOYSA-N 1 0 390.505 3.355 1 0 GGAFRO Cc1[nH+]c2c(NCc3c(C)cccc3C)cc(-n3cnc(CO)n3)cn2c1C ZINC000040957284 205076953 /nfs/dbraw/zinc/07/69/53/205076953.db2.gz YUXJYSUSUASGKW-UHFFFAOYSA-N 1 0 376.464 3.253 1 0 GGAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+](C3CCCCCCC3)CC2)c1=O ZINC000049051769 205125469 /nfs/dbraw/zinc/12/54/69/205125469.db2.gz PSAAADXYVOOEGH-UHFFFAOYSA-N 1 0 398.551 3.299 1 0 GGAFRO CCOC[C@@]1(C[NH+]2CCCCC2)COc2ccc3c(C)cc(=O)oc3c2C1=O ZINC000049032719 205125805 /nfs/dbraw/zinc/12/58/05/205125805.db2.gz GPUMQWDWNBSHCU-QFIPXVFZSA-N 1 0 385.460 3.185 1 0 GGAFRO C[N@@H+]1CCCN(c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 ZINC000049111146 205125836 /nfs/dbraw/zinc/12/58/36/205125836.db2.gz IDJNGOYBTYPVDN-UHFFFAOYSA-N 1 0 385.471 3.079 1 0 GGAFRO COc1ccc2c(c1)sc1nc(C=C3Oc4ccccc4N3C)cc(C)[n+]21 ZINC000053669183 205138471 /nfs/dbraw/zinc/13/84/71/205138471.db2.gz SQDFBNWJWBBIDH-UHFFFAOYSA-N 1 0 376.461 3.047 1 0 GGAFRO Cc1cc2c(cc1F)nc1c(c2C[NH2+]CCO)Cn2c-1cc1ccccc1c2=O ZINC000058576203 205176040 /nfs/dbraw/zinc/17/60/40/205176040.db2.gz CVKVEMAZMGVROD-UHFFFAOYSA-N 1 0 389.430 3.108 1 0 GGAFRO C[NH+](C)CCNC(=O)[C@]1(C)Cc2c(nccc2-c2cccc(C(F)(F)F)c2)O1 ZINC000061897073 205182534 /nfs/dbraw/zinc/18/25/34/205182534.db2.gz SLEVBLQZPQMSSP-IBGZPJMESA-N 1 0 393.409 3.139 3 0 GGAFRO COc1cc(NC(=O)Nc2nc([C@H]([NH3+])C(C)C)cs2)cc(OC)c1OC ZINC000061903583 205182896 /nfs/dbraw/zinc/18/28/96/205182896.db2.gz MMKMLJUCQUYGOA-CQSZACIVSA-N 1 0 380.470 3.469 3 0 GGAFRO O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@@]2(CC[NH2+]3)[C@H]1O5 ZINC000064380897 205189199 /nfs/dbraw/zinc/18/91/99/205189199.db2.gz LHXRRCLMUIHDCC-DDKRZIBASA-N 1 0 389.495 3.355 1 0 GGAFRO O=C(Nc1cccc(OCCN2CC[NH2+]CC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000066259267 205240930 /nfs/dbraw/zinc/24/09/30/205240930.db2.gz CVAPSLYNVNEBSW-UHFFFAOYSA-N 1 0 398.551 3.061 1 0 GGAFRO C[NH+]1CCN(CCCOc2ccc3c4c2ccnc4-c2ccccc2C3=O)CC1 ZINC000071335340 205283492 /nfs/dbraw/zinc/28/34/92/205283492.db2.gz LOIVFJYITDDQIW-UHFFFAOYSA-N 1 0 387.483 3.463 1 0 GGAFRO C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=[NH+]1 ZINC000072318038 205325219 /nfs/dbraw/zinc/32/52/19/205325219.db2.gz INHMXSSOQVTRFA-SFHVURJKSA-N 1 0 376.819 3.119 1 0 GGAFRO C[NH+]1CCC(C(=O)N(CC(=O)Nc2cc(F)cc(F)c2)C2CCCCC2)CC1 ZINC000072127788 205306755 /nfs/dbraw/zinc/30/67/55/205306755.db2.gz WIEVULHEKZQWJP-UHFFFAOYSA-N 1 0 393.478 3.406 1 0 GGAFRO Cc1ccc(CN2C[C@@H]([NH+]3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1 ZINC000072136759 205308872 /nfs/dbraw/zinc/30/88/72/205308872.db2.gz AXZAEWFGCVOHAV-HSZRJFAPSA-N 1 0 398.572 3.464 3 0 GGAFRO O=S1(=O)C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)CN1CCc1ccccc1 ZINC000072139839 205309203 /nfs/dbraw/zinc/30/92/03/205309203.db2.gz JPWHMSKJPCWMLS-HSZRJFAPSA-N 1 0 398.572 3.198 3 0 GGAFRO C[NH+](C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1 ZINC000073199733 205356227 /nfs/dbraw/zinc/35/62/27/205356227.db2.gz JAMCBKXKYHTDIN-UHFFFAOYSA-N 1 0 398.532 3.484 1 0 GGAFRO CCOC(=O)N1[C@@H]2CC[C@H]1CC([N@@H+]1CCC[C@@H](NC(=O)c3ccccc3)C1)C2 ZINC000084615473 205395409 /nfs/dbraw/zinc/39/54/09/205395409.db2.gz OHFJWWZZUQRDMV-WRURNZQNSA-N 1 0 385.508 3.033 1 0 GGAFRO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc(COC)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000084616138 205396277 /nfs/dbraw/zinc/39/62/77/205396277.db2.gz IXPLJNPLQLSBQR-VABKMULXSA-N 1 0 396.487 3.073 1 0 GGAFRO CNc1ccc2oc(-c3cc(-c4cnn(C5CC[NH2+]CC5)c4)cnc3N)nc2c1 ZINC000084652292 205397222 /nfs/dbraw/zinc/39/72/22/205397222.db2.gz RDEKYROQCDTNPC-UHFFFAOYSA-N 1 0 389.463 3.302 1 0 GGAFRO O=C1Cc2cc(-c3nnc(N4CCC([NH+]5CCCCC5)CC4)s3)ccc2N1 ZINC000084670220 205397266 /nfs/dbraw/zinc/39/72/66/205397266.db2.gz OVRVPUNPWUSLMQ-UHFFFAOYSA-N 1 0 383.521 3.154 1 0 GGAFRO O=C(Nc1cccc(Cl)c1)N1CCN(C[C@@H]2CCC[N@@H+](C3CC3)C2)CC1 ZINC000084709003 205398945 /nfs/dbraw/zinc/39/89/45/205398945.db2.gz XOFURTMJFUZZKK-INIZCTEOSA-N 1 0 376.932 3.364 1 0 GGAFRO CCOc1ccc2cc(-c3nn(C[C@H]4CCC[NH2+]4)c4ncnc(N)c34)ccc2c1 ZINC000084688669 205399021 /nfs/dbraw/zinc/39/90/21/205399021.db2.gz MNNYBXGZTJLPTJ-QGZVFWFLSA-N 1 0 388.475 3.379 1 0 GGAFRO O=c1[nH]c([C@@H]2C[NH2+]C[C@H]2c2ccc(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12 ZINC000095592988 205502418 /nfs/dbraw/zinc/50/24/18/205502418.db2.gz ZJEWXEAMZOTZGE-ZWKOTPCHSA-N 1 0 391.862 3.437 1 0 GGAFRO CCn1cnc2c1nc(N[C@H]1CC[C@H]([NH3+])CC1)nc2Nc1cccc(OC)c1 ZINC000100821304 205614074 /nfs/dbraw/zinc/61/40/74/205614074.db2.gz BSXHXBRBSQUJGH-OKILXGFUSA-N 1 0 381.484 3.280 1 0 GGAFRO CCN1C(NCCCOC(C)C)=[NH+][C@H](c2ccccc2)[C@@H](C(=O)OC)[C@@H]1C ZINC000169352531 205829601 /nfs/dbraw/zinc/82/96/01/205829601.db2.gz YDRNLDNTYMCTTD-YTQUADARSA-N 1 0 375.513 3.002 1 0 GGAFRO C[NH2+]CCC[C@@H]1Cc2cc(F)ccc2N(c2c(F)cccc2F)S1(=O)=O ZINC000049792677 132438783 /nfs/dbraw/zinc/43/87/83/132438783.db2.gz KPUDPAXPYHVNAD-CQSZACIVSA-N 1 0 384.423 3.496 1 0 GGAFRO CC(C)c1[nH]nc(Cl)c1-c1ccnc(Nc2ccc(N3CC[NH2+]CC3)cn2)n1 ZINC000058660608 136155480 /nfs/dbraw/zinc/15/54/80/136155480.db2.gz ZGJLAVYYTJNBMN-UHFFFAOYSA-N 1 0 398.902 3.192 1 0 in-vitro GGAFRO CCc1nn(-c2ccccc2)c2cc(N3CCN(C4CC[NH2+]CC4)CC3)ccc12 ZINC000072176505 136167455 /nfs/dbraw/zinc/16/74/55/136167455.db2.gz RUYVRSXFFQDHTI-UHFFFAOYSA-N 1 0 389.547 3.462 1 0 GGAFRO CCc1nn(-c2ccccc2)c2cc(N3CCN([C@@H]4CC[NH2+]C4)CC3)ccc12 ZINC000072179312 136167494 /nfs/dbraw/zinc/16/74/94/136167494.db2.gz VDYDBNQZHKYZSK-HXUWFJFHSA-N 1 0 375.520 3.072 1 0 GGAFRO COc1c(N2CC[NH2+]CC2)c(F)cc2c(=O)cc(SC(C)C)n(C3CC3)c21 ZINC000072177014 136167568 /nfs/dbraw/zinc/16/75/68/136167568.db2.gz DGCZCZGOGMYEAF-UHFFFAOYSA-N 1 0 391.512 3.394 1 0 GGAFRO Cc1c(O)cccc1-c1nc(N2CCOCC2)nc2c1CCN2c1cc[nH+]cc1 ZINC000095595140 136182545 /nfs/dbraw/zinc/18/25/45/136182545.db2.gz FATKEQOWYVBYKA-UHFFFAOYSA-N 1 0 389.459 3.083 1 0 GGAFRO Nc1ncnc2c1[C@H]1[C@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103202489 136190950 /nfs/dbraw/zinc/19/09/50/136190950.db2.gz LDTHFEOZWKFNBF-SJLPKXTDSA-N 1 0 378.480 3.322 1 0 GGAFRO C[NH+]1CCN(CCCN2c3ccccc3O/C(=C\c3ccccc3)C2=O)CC1 ZINC000169324474 136197192 /nfs/dbraw/zinc/19/71/92/136197192.db2.gz AEWZSKACPXAOJD-PYCFMQQDSA-N 1 0 377.488 3.091 1 0 GGAFRO COc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2cc[nH+]cc2)c1 ZINC000095594503 537069127 /nfs/dbraw/zinc/06/91/27/537069127.db2.gz GUXOLUXVTDWVQY-UHFFFAOYSA-N 1 0 389.459 3.078 1 0 GGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2ccccc2)CC1 ZINC000013526258 581096228 /nfs/dbraw/zinc/09/62/28/581096228.db2.gz HRXRYNFLHBSTFS-BUHFOSPRSA-N 1 0 393.531 3.427 1 0 GGAFRO CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)C[NH2+]C ZINC000085628511 291126925 /nfs/dbraw/zinc/12/69/25/291126925.db2.gz ZKZBDQUWMKYYHZ-NZSAHSFTSA-N 1 0 381.513 3.042 1 0 biogenic,in-vitro GGAFRO CC[C@]12CCC[N@@H+]3CC[C@@]4(c5cc(O)c(OC)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000040430732 206263459 /nfs/dbraw/zinc/26/34/59/206263459.db2.gz ZURZSBHWLYFFBR-FKBYEOEOSA-N 1 0 384.476 3.159 1 0 in-vitro GGAFRO CNC(=O)Nc1c(OCC[NH+]2CCCCC2)c2ccoc2c(OC)c1OC ZINC000029403228 206303630 /nfs/dbraw/zinc/30/36/30/206303630.db2.gz NPCABQKKXHZMPK-UHFFFAOYSA-N 1 0 377.441 3.066 1 0 GGAFRO O=C(CCC[NH+]1CCCC1)Nc1ccc([C@@H]2NC(=O)Cc3ccccc32)cc1 ZINC000033823701 206303321 /nfs/dbraw/zinc/30/33/21/206303321.db2.gz XAOKDTXQXNZCQV-QHCPKHFHSA-N 1 0 377.488 3.263 1 0 GGAFRO C[C@@H]([C@@H](O)c1ccc2c(c1)CCC(=O)N2)[NH+]1CCC(O)(c2ccc(F)cc2)CC1 ZINC000000837088 206326628 /nfs/dbraw/zinc/32/66/28/206326628.db2.gz FDCWDCYSJSNMNL-OYHNWAKOSA-N 1 0 398.478 3.116 1 0 GGAFRO CN1C(=O)CSc2ccc(NC(=O)N3CCC([NH+]4CCCCC4)CC3)cc21 ZINC000004079566 206501585 /nfs/dbraw/zinc/50/15/85/206501585.db2.gz GLAMRQHQNIRTNJ-UHFFFAOYSA-N 1 0 388.537 3.237 3 0 GGAFRO Brc1cc([C@H]2C[C@@H]3CC[C@H]2[NH2+]3)cnc1I ZINC000013491721 206977278 /nfs/dbraw/zinc/97/72/78/206977278.db2.gz WAVPLZVAIHIFRR-QXFUBDJGSA-N 1 0 379.039 3.057 1 0 GGAFRO OCC[C@@H]1CN(Cc2ccc3ccccc3n2)CC[N@@H+]1CCc1ccccc1 ZINC000019720695 207154941 /nfs/dbraw/zinc/15/49/41/207154941.db2.gz JQWQBESBYPYLAM-HSZRJFAPSA-N 1 0 375.516 3.346 1 0 GGAFRO OCC[C@H]1CN(Cc2ccc3ccccc3n2)CC[N@@H+]1CCc1ccccc1 ZINC000019720696 207155187 /nfs/dbraw/zinc/15/51/87/207155187.db2.gz JQWQBESBYPYLAM-QHCPKHFHSA-N 1 0 375.516 3.346 1 0 GGAFRO CCC[NH+]1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2cccs2)CC1 ZINC000020492418 207198997 /nfs/dbraw/zinc/19/89/97/207198997.db2.gz WLDVXGQQLZAQFT-PMACEKPBSA-N 1 0 397.544 3.213 1 0 GGAFRO CCC[NH+]1CCN(C(=O)[C@@H](C)n2nc(C)c3sc4ccccc4c3c2=O)CC1 ZINC000020466912 207196447 /nfs/dbraw/zinc/19/64/47/207196447.db2.gz NSUQGJVUCXEQHA-OAHLLOKOSA-N 1 0 398.532 3.035 3 0 GGAFRO Cc1[nH]c(/C=C2/c3ccccc3NC2=O)c(C)c1CCC[NH+]1CCN(C)CC1 ZINC000022928251 207265122 /nfs/dbraw/zinc/26/51/22/207265122.db2.gz LPLGZUZPKACGSS-HKWRFOASSA-N 1 0 378.520 3.304 1 0 GGAFRO CCN(CC)C(=O)c1ccc([C@@H](c2ccc(OC)cc2)N2CC[NH2+]CC2)cc1 ZINC000022939794 207267212 /nfs/dbraw/zinc/26/72/12/207267212.db2.gz BKLZDRDOQQEQOQ-QFIPXVFZSA-N 1 0 381.520 3.172 1 0 GGAFRO CCN(CC)C(=O)c1ccc([C@H](c2ccc(OC)cc2)N2CC[NH2+]CC2)cc1 ZINC000022939791 207267273 /nfs/dbraw/zinc/26/72/73/207267273.db2.gz BKLZDRDOQQEQOQ-JOCHJYFZSA-N 1 0 381.520 3.172 1 0 GGAFRO COc1cc(C[N@@H+]2CCC[C@](CO)(Cc3ccc(F)cc3)C2)cc2c1OCO2 ZINC000012074729 207279573 /nfs/dbraw/zinc/27/95/73/207279573.db2.gz NIRBJFVSVXBYNH-QFIPXVFZSA-N 1 0 387.451 3.380 1 0 GGAFRO CC[C@H]1C[N@@H+]2Cc3c([nH]c4ccccc4c3=O)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000026846028 207320135 /nfs/dbraw/zinc/32/01/35/207320135.db2.gz QJMPEWKJMREZSJ-JBUKTJKZSA-N 1 0 382.460 3.134 1 0 GGAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[NH2+]CCOc1ccccc1)C=C2 ZINC000026395766 207313134 /nfs/dbraw/zinc/31/31/34/207313134.db2.gz RPRZGFJXAPVVAM-UHFFFAOYSA-N 1 0 396.487 3.118 1 0 GGAFRO COc1ccc(OC)c([C@H]2COC[C@]3(C2)OCC[NH2+][C@H]3c2ccc(F)cc2)c1 ZINC000026507388 207314914 /nfs/dbraw/zinc/31/49/14/207314914.db2.gz MQBYITUBYNOORJ-XGRCMKMKSA-N 1 0 387.451 3.447 1 0 GGAFRO COc1cc2oc(=O)c3c(c2cc1OC)CCN(CC[NH+]1CCCCCC1)C3 ZINC000027738169 207329927 /nfs/dbraw/zinc/32/99/27/207329927.db2.gz NPUHYNMLNXZGPK-UHFFFAOYSA-N 1 0 386.492 3.044 1 0 GGAFRO COc1cc2oc(=O)c3c(c2cc1OC)CCN(CC[N@@H+]1CC2CCC1CC2)C3 ZINC000027733128 207330090 /nfs/dbraw/zinc/33/00/90/207330090.db2.gz NVJGYLCKXILNME-UHFFFAOYSA-N 1 0 398.503 3.043 1 0 GGAFRO CCC[N@H+](CC)[C@@H](C)CN1CCc2c3cc(OC)c(OC)cc3oc(=O)c2C1 ZINC000027745171 207330694 /nfs/dbraw/zinc/33/06/94/207330694.db2.gz PQENCFPZEXGXCE-HNNXBMFYSA-N 1 0 388.508 3.289 1 0 GGAFRO COc1cc2c(cc1OC)[C@H](CC[NH+]1CCN(c3ccccn3)CC1)OCCC2 ZINC000027723654 207330760 /nfs/dbraw/zinc/33/07/60/207330760.db2.gz HKXNPLIJUKTWAC-FQEVSTJZSA-N 1 0 397.519 3.315 1 0 GGAFRO C[NH+](C)CCNC(=O)Cc1c2ccc(Cl)cc2[nH]c(=O)c1-c1ccccc1 ZINC000027865460 207332329 /nfs/dbraw/zinc/33/23/29/207332329.db2.gz KGTPKFJHRWDQLJ-UHFFFAOYSA-N 1 0 383.879 3.069 1 0 GGAFRO COc1cc2nc3c(c4c2c(c1OC)NCC4)CCc1cc(OCC[NH3+])ccc1-3 ZINC000028013112 207333006 /nfs/dbraw/zinc/33/30/06/207333006.db2.gz XGVZDKSLHNVFOJ-UHFFFAOYSA-N 1 0 391.471 3.323 1 0 GGAFRO NC(=[NH2+])c1c[nH]c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc12 ZINC000028000033 207333711 /nfs/dbraw/zinc/33/37/11/207333711.db2.gz BFSJARPMQDCRGO-UHFFFAOYSA-N 1 0 396.516 3.095 1 0 GGAFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1Cc1ccc(S(N)(=O)=O)cc1 ZINC000027987080 207334011 /nfs/dbraw/zinc/33/40/11/207334011.db2.gz BVQWOCGRQRPDEK-UHFFFAOYSA-N 1 0 381.521 3.462 1 0 GGAFRO Brc1cc([C@H]2C[C@H]3CC[C@@H]2[NH2+]3)cnc1I ZINC000027546550 207326556 /nfs/dbraw/zinc/32/65/56/207326556.db2.gz WAVPLZVAIHIFRR-MRTMQBJTSA-N 1 0 379.039 3.057 1 0 GGAFRO COc1cc2[nH+]c3c(c(N)c2cc1OC)CCC[C@@H](CNC(=O)c1ccco1)C3 ZINC000027550406 207327065 /nfs/dbraw/zinc/32/70/65/207327065.db2.gz IQHGWJHATVPELH-CYBMUJFWSA-N 1 0 395.459 3.352 1 0 GGAFRO O=C(N[C@H]1C[C@H]1c1ccccc1)O[C@@H]1C2CC[NH+](CC2)[C@@H]1Cc1cccnc1 ZINC000028523802 207343811 /nfs/dbraw/zinc/34/38/11/207343811.db2.gz VBZKKCQAHSFQIC-FNAHDJPLSA-N 1 0 377.488 3.369 1 0 GGAFRO COC(=O)[C@@]1(c2ccc(C)cc2)C[C@@H]1C[NH+]1CCC(O)(c2ccccc2)CC1 ZINC000028635556 207344773 /nfs/dbraw/zinc/34/47/73/207344773.db2.gz BDSYECBSUUOPCT-ZJSXRUAMSA-N 1 0 379.500 3.409 1 0 in-vitro GGAFRO CCOc1ccc(-n2c(C)c3c(c2C)c(N2CC[NH+](C)CC2)nnc3C)cc1 ZINC000028569134 207345373 /nfs/dbraw/zinc/34/53/73/207345373.db2.gz KXZVIBFGGRXNLV-UHFFFAOYSA-N 1 0 379.508 3.496 1 0 GGAFRO CCOC(=O)C1=C(O)C[C@]23CC[N@H+](CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@H]3C1 ZINC000028108696 207335268 /nfs/dbraw/zinc/33/52/68/207335268.db2.gz OMQFDHLDCXPTBM-RPLOAYLJSA-N 1 0 397.515 3.132 1 0 GGAFRO Cc1cc2c(cccc2N2CC[NH2+]CC2)n1S(=O)(=O)c1cccc(Cl)c1 ZINC000028522368 207341989 /nfs/dbraw/zinc/34/19/89/207341989.db2.gz RELSVNUYHIHVHB-UHFFFAOYSA-N 1 0 389.908 3.250 1 0 GGAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@@H]1Cc1cccnc1)c1ccc2ccccc2c1O ZINC000028521774 207343022 /nfs/dbraw/zinc/34/30/22/207343022.db2.gz SKUCKWPHDLFFTL-FGZHOGPDSA-N 1 0 387.483 3.376 1 0 GGAFRO O=S(=O)(c1cn([C@H]2CCC[NH2+]C2)c2ncccc12)c1ccccc1Cl ZINC000028862295 207349568 /nfs/dbraw/zinc/34/95/68/207349568.db2.gz TXYHQHSGNGSQQE-ZDUSSCGKSA-N 1 0 375.881 3.447 1 0 GGAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])CC(C)(C)CCc1cccc(CO)c1 ZINC000029340653 207360506 /nfs/dbraw/zinc/36/05/06/207360506.db2.gz XNEGTXKJUFNNJJ-QMMLZNLJSA-N 1 0 392.584 3.159 1 0 GGAFRO C[NH+](C)CCc1cn(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc12 ZINC000029125774 207355298 /nfs/dbraw/zinc/35/52/98/207355298.db2.gz UPCBNJGAKSXFRP-UHFFFAOYSA-N 1 0 398.466 3.251 1 0 GGAFRO [NH3+]CCCn1cc(C2=C(c3ccnc4ccccc43)C(=O)NC2=O)c2ccccc21 ZINC000029124996 207355306 /nfs/dbraw/zinc/35/53/06/207355306.db2.gz SIXYDQPMQVRKSK-UHFFFAOYSA-N 1 0 396.450 3.106 1 0 GGAFRO Cc1[nH]c2ccccc2c1C1=C(c2cn(CCC[NH3+])c3ccccc23)C(=O)NC1=O ZINC000029125278 207356072 /nfs/dbraw/zinc/35/60/72/207356072.db2.gz GXVCWOGISVFNLY-UHFFFAOYSA-N 1 0 398.466 3.347 1 0 GGAFRO Cc1cc(=O)oc2c1ccc(OC(=O)c1ccccc1)c2CN1CC[NH+](C)CC1 ZINC000029063635 207356440 /nfs/dbraw/zinc/35/64/40/207356440.db2.gz RDCITGBWDAUJRP-UHFFFAOYSA-N 1 0 392.455 3.068 1 0 GGAFRO Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@]4(CC2)C[N@@H+](CCc2ccccc2)CC[C@@]314 ZINC000029315061 207359892 /nfs/dbraw/zinc/35/98/92/207359892.db2.gz WLSQQOZOVMNIED-WAABAYLZSA-N 1 0 389.495 3.203 1 0 GGAFRO COc1ccc(CC[N@H+](C)CCCN2CCc3ccccc3CC2=O)cc1OC ZINC000029313671 207360256 /nfs/dbraw/zinc/36/02/56/207360256.db2.gz MGXJFIXWYDXXKR-UHFFFAOYSA-N 1 0 396.531 3.196 1 0 GGAFRO CNC(=O)Nc1c(OC)c2ccoc2c(OC)c1OCCC[NH+]1CCCCC1 ZINC000029408865 207362008 /nfs/dbraw/zinc/36/20/08/207362008.db2.gz LKNPFABCVVXCCC-UHFFFAOYSA-N 1 0 391.468 3.456 1 0 GGAFRO Cc1ccc(S(=O)(=O)n2ccc3ccc(N4CC[N@@H+]5CCC[C@@H]5C4)cc32)cc1 ZINC000029409606 207362785 /nfs/dbraw/zinc/36/27/85/207362785.db2.gz LOCNIBUPFGMZHY-HXUWFJFHSA-N 1 0 395.528 3.471 1 0 GGAFRO COc1ccc(N2C[C@H](C[NH+]3CCC(O)(c4ccc(C)cc4)CC3)OC2=O)cc1 ZINC000029413695 207363035 /nfs/dbraw/zinc/36/30/35/207363035.db2.gz ZXYPLEFCKYWPPE-NRFANRHFSA-N 1 0 396.487 3.312 1 0 GGAFRO [NH3+]CCCCCCCCCCCCNc1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1 ZINC000029559632 207364626 /nfs/dbraw/zinc/36/46/26/207364626.db2.gz NIVSTOPDMRKWBH-ICSRJNTNSA-N 1 0 394.560 3.185 1 0 GGAFRO O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2CC[NH2+]C2)c1-c1nc2ccccc2[nH]1 ZINC000034804005 207474595 /nfs/dbraw/zinc/47/45/95/207474595.db2.gz JRIHGYFVJLYMSJ-GFCCVEGCSA-N 1 0 379.851 3.499 1 0 GGAFRO C[NH2+]C[C@@H](O)Cc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1 ZINC000036400412 207530649 /nfs/dbraw/zinc/53/06/49/207530649.db2.gz OBYIXHCAYXUAKA-XDHFQJGLSA-N 1 0 390.955 3.409 1 0 GGAFRO Cc1cccc([C@@H]2C[NH2+]C[C@H]2C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)c1 ZINC000049037711 207704000 /nfs/dbraw/zinc/70/40/00/207704000.db2.gz SVBMNLGNCADSMP-DLBZAZTESA-N 1 0 381.863 3.432 1 0 GGAFRO NC(=O)c1nnc(N[C@H]2CCC[NH2+]C2)c2cc(-c3ccc(Cl)cc3)sc21 ZINC000058649788 207782568 /nfs/dbraw/zinc/78/25/68/207782568.db2.gz OIVCIDIQAWPEAZ-LBPRGKRZSA-N 1 0 387.896 3.275 1 0 in-vitro GGAFRO CC(C)Oc1cc(NC(=O)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)ccc1Cl ZINC000066251865 207880267 /nfs/dbraw/zinc/88/02/67/207880267.db2.gz VVLQAOMQALPNET-UHFFFAOYSA-N 1 0 395.931 3.491 1 0 GGAFRO O=S(=O)(NCCC[N@@H+]1CC[C@@H]2CCCC[C@@H]2C1)c1ccc2ncccc2c1 ZINC000073169104 208033907 /nfs/dbraw/zinc/03/39/07/208033907.db2.gz UFCRUQMUSOIQNF-PKOBYXMFSA-N 1 0 387.549 3.415 1 0 GGAFRO CCOC(=O)C1C(c2ccc3c(c2)OCO3)=Nc2cccc(OC)c2[C@H]1[NH2+]C ZINC000084466037 208090258 /nfs/dbraw/zinc/09/02/58/208090258.db2.gz FMIRDZMWYKMUAM-HXUWFJFHSA-N 1 0 382.416 3.084 1 0 GGAFRO C[NH+]1CCC(N2CCN(C(=O)[C@H](Cc3ccccc3)c3ccccc3)CC2)CC1 ZINC000095553234 208231618 /nfs/dbraw/zinc/23/16/18/208231618.db2.gz XMIXCBXUOXPATJ-XMMPIXPASA-N 1 0 391.559 3.251 1 0 GGAFRO NC(=O)C1CC[NH+](CCc2ccc(Oc3nc4ncccc4s3)cc2)CC1 ZINC000095564007 208233038 /nfs/dbraw/zinc/23/30/38/208233038.db2.gz PQEJDGLTRPZMQD-UHFFFAOYSA-N 1 0 382.489 3.223 1 0 GGAFRO C[C@@]1(C(=O)NC2CCCC2)CCC(=O)N1C1CC[NH+](Cc2ccccc2)CC1 ZINC000095566269 208234521 /nfs/dbraw/zinc/23/45/21/208234521.db2.gz JVROMIATNOLDKJ-QHCPKHFHSA-N 1 0 383.536 3.091 3 0 GGAFRO C/C=C/c1ccc([C@H]2[C@H](CO)[NH2+][C@H]2CN(CC(C)C)C(=O)c2ccccn2)cc1 ZINC000095566375 208234993 /nfs/dbraw/zinc/23/49/93/208234993.db2.gz OBKJPIVUKOQMKX-UAYAMYBHSA-N 1 0 393.531 3.329 1 0 GGAFRO Cn1cc(-c2ccc(CN3c4ccccc4C4(CC[NH2+]CC4)C3=O)c(F)c2)cn1 ZINC000095588981 208237004 /nfs/dbraw/zinc/23/70/04/208237004.db2.gz XPXICPXHKWGNRT-UHFFFAOYSA-N 1 0 390.462 3.394 1 0 GGAFRO CC(=O)NCc1cccc(-c2cc(=O)n(C[C@H]3CCC[NH2+]C3)c3ccccc23)c1 ZINC000095590935 208237629 /nfs/dbraw/zinc/23/76/29/208237629.db2.gz DQDBUGTUCPVHGY-IBGZPJMESA-N 1 0 389.499 3.304 1 0 GGAFRO Cc1cc(Nc2nc3cccc(-c4cccc(S(C)(=O)=O)c4)n3n2)cc[nH+]1 ZINC000096282539 208303104 /nfs/dbraw/zinc/30/31/04/208303104.db2.gz XZWSKIZJBIWMFK-UHFFFAOYSA-N 1 0 379.445 3.247 1 0 GGAFRO C[NH+]1CCC(Nc2ccc3ncc(-c4cnn(-c5ccc(F)cc5)c4)n3n2)CC1 ZINC000096937460 208331216 /nfs/dbraw/zinc/33/12/16/208331216.db2.gz VQEQBCLPCZYLDI-UHFFFAOYSA-N 1 0 391.454 3.227 1 0 GGAFRO Cc1nn(-c2ccccc2)cc1-c1cnc2ccc(NC3CC[NH+](C)CC3)nn21 ZINC000096937457 208332325 /nfs/dbraw/zinc/33/23/25/208332325.db2.gz JPXJLUJWJQEPJL-UHFFFAOYSA-N 1 0 387.491 3.397 1 0 GGAFRO CCn1c2ccccc2n([C@@H]2CC[N@H+](C[C@@H]3CCCC34CC4)C[C@H]2CO)c1=O ZINC000096903083 208327760 /nfs/dbraw/zinc/32/77/60/208327760.db2.gz XFNNQEWEJQMALD-GBESFXJTSA-N 1 0 383.536 3.259 1 0 GGAFRO CC[NH+](CC)CCNC(=O)c1cc2cc([125I])ccc2o1 ZINC000101668663 208394873 /nfs/dbraw/zinc/39/48/73/208394873.db2.gz MYOMVMPUVVJVDZ-RFLHHMENSA-N 1 0 384.234 3.109 1 0 GGAFRO C[NH2+][C@H]1CC[C@H](Nc2ncc(C(N)=O)n3cc(-c4ccc(Cl)cc4)nc23)CC1 ZINC000101677380 208395195 /nfs/dbraw/zinc/39/51/95/208395195.db2.gz NVNJXYOVWGMPAO-GASCZTMLSA-N 1 0 398.898 3.091 1 0 GGAFRO C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC(=O)N(CC[NH+]1CCCC1)C2=O ZINC000006482725 220936515 /nfs/dbraw/zinc/93/65/15/220936515.db2.gz WKWNJPXBIBKJHF-CTVDGRRTSA-N 1 0 396.531 3.309 1 0 GGAFRO CC[N@@H+]1CCC[C@@H]1Cn1c2nc(C)nc(NCCOC)c2nc1-c1ccccc1 ZINC000007991859 221022494 /nfs/dbraw/zinc/02/24/94/221022494.db2.gz CTDDCOQCCOFKAQ-GOSISDBHSA-N 1 0 394.523 3.344 1 0 GGAFRO CCSc1cc(=O)c2cc(F)c(N3CC[NH2+]CC3)c(OC)c2n1C1CC1 ZINC000072179645 136167435 /nfs/dbraw/zinc/16/74/35/136167435.db2.gz GAXOPHGVZYUIFJ-UHFFFAOYSA-N 1 0 377.485 3.006 1 0 GGAFRO COc1ccc(-c2nc(C(=O)Nc3ccccc3N3CC[NH2+]CC3)cs2)cc1 ZINC000084728914 136175149 /nfs/dbraw/zinc/17/51/49/136175149.db2.gz YXFATDKXNYDLAX-UHFFFAOYSA-N 1 0 394.500 3.481 1 0 GGAFRO C[NH+]1CCN(c2nc(N)nc3[nH]c(-c4ccc(Cl)c(Cl)c4)cc32)CC1 ZINC000095595253 136182481 /nfs/dbraw/zinc/18/24/81/136182481.db2.gz RTJMINKPGXBRGV-UHFFFAOYSA-N 1 0 377.279 3.266 1 0 GGAFRO Cc1cc(N2CCc3c2nc(N2CCOCC2)nc3-c2cccc(O)c2)cc[nH+]1 ZINC000095597973 136182512 /nfs/dbraw/zinc/18/25/12/136182512.db2.gz JDXVAKJTFLYUKV-UHFFFAOYSA-N 1 0 389.459 3.083 1 0 GGAFRO O=c1[nH]cnc2c1[C@H]1[C@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103201376 136190860 /nfs/dbraw/zinc/19/08/60/136190860.db2.gz BYVKSBZNMZWONN-SJLPKXTDSA-N 1 0 379.464 3.033 1 0 GGAFRO O=c1[nH]cnc2c1[C@@H]1[C@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103201374 136190898 /nfs/dbraw/zinc/19/08/98/136190898.db2.gz BYVKSBZNMZWONN-AEFFLSMTSA-N 1 0 379.464 3.033 1 0 GGAFRO Nc1ncnc2c1[C@@H]1[C@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103202487 136190911 /nfs/dbraw/zinc/19/09/11/136190911.db2.gz LDTHFEOZWKFNBF-AEFFLSMTSA-N 1 0 378.480 3.322 1 0 GGAFRO COc1ccccc1N1CC[NH+](CC[C@@H]2CCc3ccc(N)cc3[C@@H]2O)CC1 ZINC000103232412 136190928 /nfs/dbraw/zinc/19/09/28/136190928.db2.gz IGSCNTHMJYUKQD-FDDCHVKYSA-N 1 0 381.520 3.086 1 0 GGAFRO O=c1[nH]cnc2c1[C@H]1[C@@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103201379 136190993 /nfs/dbraw/zinc/19/09/93/136190993.db2.gz BYVKSBZNMZWONN-FUHWJXTLSA-N 1 0 379.464 3.033 1 0 GGAFRO c1ccc([Si]2(c3ccccc3)CC[C@H]([NH+]3CCN(c4ccccn4)CC3)C2)cc1 ZINC000170112511 136198713 /nfs/dbraw/zinc/19/87/13/136198713.db2.gz SMCJVXKJSZTJLE-QFIPXVFZSA-N 1 0 399.614 3.239 1 0 GGAFRO FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC[NH2+]CC4)nc32)c1 ZINC000073293825 222269970 /nfs/dbraw/zinc/26/99/70/222269970.db2.gz OZAALIWIRMBCOR-UHFFFAOYSA-N 1 0 392.385 3.126 1 0 in-vitro GGAFRO O=C(/C=C/c1ccccc1)O[C@H]1CC[N@@H+]2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 ZINC000006095582 560205188 /nfs/dbraw/zinc/20/51/88/560205188.db2.gz PUFYZCKVLOYPHL-MFYPYBFPSA-N 1 0 394.515 3.107 1 0 in-vitro GGAFRO O=C(/C=C\c1ccccc1)O[C@H]1CC[N@@H+]2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 ZINC000014487461 560221779 /nfs/dbraw/zinc/22/17/79/560221779.db2.gz PUFYZCKVLOYPHL-CACAJIHSSA-N 1 0 394.515 3.107 1 0 in-vitro GGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2cccs2)CC1 ZINC000013526348 581096077 /nfs/dbraw/zinc/09/60/77/581096077.db2.gz WGMYZADUDVJWCW-ZHACJKMWSA-N 1 0 399.560 3.489 1 0 GGAFRO O=c1c2ccccc2ncn1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000013839364 210093766 /nfs/dbraw/zinc/09/37/66/210093766.db2.gz QRTNQVOGBIPAAV-UHFFFAOYSA-N 1 0 382.895 3.262 1 0 GGAFRO O=c1[nH]c2c(c3nc(-c4ccccc4F)nn31)C[N@@H+](CCc1ccccc1)CC2 ZINC000013824520 210093594 /nfs/dbraw/zinc/09/35/94/210093594.db2.gz BUKOQOVKIFCERX-UHFFFAOYSA-N 1 0 389.434 3.237 1 0 GGAFRO COc1ccccc1N1CCC(C[NH2+]C[C@H]2COc3cccc(F)c3O2)CC1 ZINC000013799921 210092062 /nfs/dbraw/zinc/09/20/62/210092062.db2.gz MVTOIWYCUADBKD-KRWDZBQOSA-N 1 0 386.467 3.480 1 0 GGAFRO O=S(=O)(c1ccccc1)N1CCC[C@@H]2C[N@@H+]3CCc4ccccc4[C@@H]3C[C@@H]21 ZINC000013820219 210091788 /nfs/dbraw/zinc/09/17/88/210091788.db2.gz DPEYJVOIIDVLEA-COPCDDAFSA-N 1 0 382.529 3.459 1 0 GGAFRO Nc1ccc(S(=O)(=O)N2CCC[C@@H]3C[N@@H+]4CCc5ccccc5[C@@H]4C[C@@H]32)cc1 ZINC000013820225 210091287 /nfs/dbraw/zinc/09/12/87/210091287.db2.gz FMNMOQZEMJROGO-WTNAPCKOSA-N 1 0 397.544 3.041 1 0 GGAFRO CCO[C@@]12CCC(=O)C[C@@]13CC[N@H+](CC1CC1)[C@@H]2Cc1ccc(O)c(OC)c13 ZINC000013742491 210088907 /nfs/dbraw/zinc/08/89/07/210088907.db2.gz AEDDGWOMKKVLRS-UEVCKROQSA-N 1 0 385.504 3.207 1 0 GGAFRO COc1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCC[NH2+]4)c3c2)cc1 ZINC000013607641 210073138 /nfs/dbraw/zinc/07/31/38/210073138.db2.gz WZRYANHUYXSNAH-HNNXBMFYSA-N 1 0 385.489 3.272 1 0 GGAFRO C[N@@H+]1CC[C@H](c2ccc(Cl)cc2)[C@@H](C[S@](=O)CC(=O)N2CCCCC2)C1 ZINC000013584888 210071114 /nfs/dbraw/zinc/07/11/14/210071114.db2.gz UYZIOAGSIQKHRT-MIRXNBLZSA-N 1 0 396.984 3.137 1 0 GGAFRO C[NH2+]CCCn1cc(C2=C(c3c[nH]c4ccccc43)C(=O)NC2=O)c2ccccc21 ZINC000013554117 210066942 /nfs/dbraw/zinc/06/69/42/210066942.db2.gz JSCLBFBGVZPWKQ-UHFFFAOYSA-N 1 0 398.466 3.299 1 0 GGAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(/C=C/I)cc1)[NH2+]2 ZINC000013493590 210064700 /nfs/dbraw/zinc/06/47/00/210064700.db2.gz GZWPHROGQGOESZ-BQEIEHELSA-N 1 0 397.256 3.489 1 0 GGAFRO COc1cc(C)ccc1OCc1cc(C(=O)N2CCC([NH+]3CCCC3)CC2)no1 ZINC000011662715 209877019 /nfs/dbraw/zinc/87/70/19/209877019.db2.gz YFHYWRCTGUDHDX-UHFFFAOYSA-N 1 0 399.491 3.271 1 0 GGAFRO COc1cc(CO)cc2c(-c3ccc4c(c3)[C@](C)(O)[NH2+][C@H](C)C4)ccc(O)c12 ZINC000095486203 291128236 /nfs/dbraw/zinc/12/82/36/291128236.db2.gz LGSVTHSJPJSFKH-ZLOXQWCVSA-N 1 0 379.456 3.413 1 0 biogenic,in-vitro GGAFRO COC(=O)[C@@H]1C[C@@]23CCC[N@@H+]4CC[C@@]5(c6ccccc6N(C(=O)OC)[C@]15CC2)[C@@H]43 ZINC000095486215 291127378 /nfs/dbraw/zinc/12/73/78/291127378.db2.gz SQVLFJQJOPEBAA-VTDVIBAZSA-N 1 0 396.487 3.091 1 0 biogenic,in-vitro GGAFRO CC[NH+](CC)CCNC(=O)c1sc2nc(C)nc(N3CCCCC3)c2c1C ZINC000002924112 209398619 /nfs/dbraw/zinc/39/86/19/209398619.db2.gz LLXCRXYDHRDCSI-UHFFFAOYSA-N 1 0 389.569 3.370 1 0 GGAFRO COc1cc2c(cc1OC)C(=O)N(c1ccc(OCC[NH+]3CCCC3)cc1)C2 ZINC000001639167 209335147 /nfs/dbraw/zinc/33/51/47/209335147.db2.gz ZIWCXNQMIBEWNF-UHFFFAOYSA-N 1 0 382.460 3.339 1 0 GGAFRO CCc1ccc([C@@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@@H]2C(=O)OC)cc1I ZINC000001487568 209330973 /nfs/dbraw/zinc/33/09/73/209330973.db2.gz BSMPOYNWUIFFDN-WMHQRMGPSA-N 1 0 399.272 3.251 1 0 GGAFRO O=c1c2ccccc2cnn1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000035080227 209246089 /nfs/dbraw/zinc/24/60/89/209246089.db2.gz STOPJAFEEHXVBB-UHFFFAOYSA-N 1 0 382.895 3.262 1 0 GGAFRO Ic1ccccc1O[C@H](c1ccccc1)[C@H]1C[NH2+]CCO1 ZINC000028881905 209243816 /nfs/dbraw/zinc/24/38/16/209243816.db2.gz BHMLFPOTZYRDKA-IAGOWNOFSA-N 1 0 395.240 3.400 1 0 in-vivo GGAFRO O=C1N=C(c2ccc(Cl)cc2)C(CC[NH+]2CCN(c3ccccn3)CC2)O1 ZINC000026376981 209243559 /nfs/dbraw/zinc/24/35/59/209243559.db2.gz HTYDYHZGNAVKBG-UHFFFAOYSA-N 1 0 384.867 3.460 1 0 GGAFRO COC(=O)[C@@H]1C[C@]23CCC[N@@H+]4CC[C@@]5(c6ccccc6N(C(=O)OC)[C@@]15CC2)[C@@H]43 ZINC000026663149 209193324 /nfs/dbraw/zinc/19/33/24/209193324.db2.gz SQVLFJQJOPEBAA-HPLXBGGASA-N 1 0 396.487 3.091 1 0 GGAFRO CNc1nc2cc(-c3ccc4nonc4c3)sc2c(NCCC[NH+](C)C)n1 ZINC000103263111 211427166 /nfs/dbraw/zinc/42/71/66/211427166.db2.gz ZIBAHCFPPOHWMP-UHFFFAOYSA-N 1 0 383.481 3.300 1 0 GGAFRO COC(=O)C[C@H]1c2ccccc2[NH+]=C(N2CCN(C)CC2)N1C1CCCCC1 ZINC000100881651 211392260 /nfs/dbraw/zinc/39/22/60/211392260.db2.gz QTBHIJCMIXWSGR-FQEVSTJZSA-N 1 0 384.524 3.174 1 0 GGAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C2=CC=CN(C(=O)OC)C2)C1C(=O)OCC ZINC000100050570 211381354 /nfs/dbraw/zinc/38/13/54/211381354.db2.gz YCUYFOQAMDYRCV-XMGGNUPJSA-N 1 0 390.436 3.242 1 0 GGAFRO C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCCC(=[NH2+])N1 ZINC000096929126 211352324 /nfs/dbraw/zinc/35/23/24/211352324.db2.gz WOZIINQXNVZSGZ-SFHVURJKSA-N 1 0 376.819 3.119 1 0 GGAFRO CCn1c2ccccc2n([C@@H]2CC[N@H+](C[C@@H]3C[C@@H]4CC[C@H]3C4)C[C@H]2CO)c1=O ZINC000096888366 211348827 /nfs/dbraw/zinc/34/88/27/211348827.db2.gz JLJYBYQTMFFXIF-JAZQRGJZSA-N 1 0 383.536 3.114 1 0 GGAFRO COC(=O)c1cccc(-c2cc(C(=O)Nc3ccncc3F)ccc2C[NH3+])c1 ZINC000096286489 211330774 /nfs/dbraw/zinc/33/07/74/211330774.db2.gz QZXGEBGSZFKWLS-UHFFFAOYSA-N 1 0 379.391 3.385 1 0 GGAFRO O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c[nH+]cn2c1 ZINC000096282790 211329854 /nfs/dbraw/zinc/32/98/54/211329854.db2.gz PKZVLVGFAPWPJA-UHFFFAOYSA-N 1 0 391.452 3.097 1 0 GGAFRO CCOC(=O)N1CCC(C[N@@H+]2CCC[C@H](N3C(=O)Cc4ccccc43)CC2)CC1 ZINC000095586962 211280955 /nfs/dbraw/zinc/28/09/55/211280955.db2.gz SKBHHBPGCAHMHQ-FQEVSTJZSA-N 1 0 399.535 3.299 1 0 GGAFRO Cn1cc(-c2ccc(CN3c4ccccc4[C@]4(CC[NH2+]C4)C3=O)c(F)c2)cn1 ZINC000095587286 211279917 /nfs/dbraw/zinc/27/99/17/211279917.db2.gz NZWLJJSNAYYPIM-JOCHJYFZSA-N 1 0 376.435 3.004 1 0 GGAFRO COc1cccc2cc(C(=O)N[C@@H]3C4CC[NH+](CC4)[C@H]3Cc3cccnc3)oc21 ZINC000095572114 211278926 /nfs/dbraw/zinc/27/89/26/211278926.db2.gz SLALSTOEQACNCW-GHTZIAJQSA-N 1 0 391.471 3.272 1 0 GGAFRO O=S1(=O)C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)CN1C1CCCCC1 ZINC000095569036 211278059 /nfs/dbraw/zinc/27/80/59/211278059.db2.gz ZBGJSARNDURCJB-OAQYLSRUSA-N 1 0 376.566 3.288 3 0 GGAFRO C[N@@H+]1CC[C@]23Cc4nc5ccc(F)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095560023 211277397 /nfs/dbraw/zinc/27/73/97/211277397.db2.gz ULZVDEISMWPTIS-WXFUMESZSA-N 1 0 390.458 3.107 1 0 GGAFRO CC(=O)N1C[C@H]2C[NH+](Cc3ccc(Oc4nc5ncccc5s4)cc3)C[C@@H]2C1 ZINC000095558934 211277120 /nfs/dbraw/zinc/27/71/20/211277120.db2.gz MWUSGACKQRXZRZ-IAGOWNOFSA-N 1 0 394.500 3.394 1 0 GGAFRO O=C1CN(CC2CC[NH2+]CC2)C(=O)c2cc(Cl)ccc2N1Cc1ccccc1 ZINC000095561605 211276517 /nfs/dbraw/zinc/27/65/17/211276517.db2.gz QFAILMKROLLIDB-UHFFFAOYSA-N 1 0 397.906 3.329 1 0 GGAFRO Cc1cccc2cc3c(nc12)C[C@]12CC[N@@H+](C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3 ZINC000095560405 211276307 /nfs/dbraw/zinc/27/63/07/211276307.db2.gz IFFZINNHJQWARJ-QLBJFCOMSA-N 1 0 386.495 3.277 1 0 GGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2ccco2)CC1 ZINC000013526355 581096218 /nfs/dbraw/zinc/09/62/18/581096218.db2.gz SVMKGKAFODEYNT-ZHACJKMWSA-N 1 0 383.492 3.020 1 0 GGAFRO COc1cccc(-c2nc3c(cccc3N3CCCC3)n2C[C@@H]2CCC[NH2+]2)n1 ZINC000084742130 211174288 /nfs/dbraw/zinc/17/42/88/211174288.db2.gz VOVBYBYEYGCZIL-INIZCTEOSA-N 1 0 377.492 3.459 1 0 GGAFRO CN(C)C(=O)c1cccc(-c2nnc(N3CCC([NH+]4CCCCC4)CC3)s2)c1 ZINC000084670561 211172143 /nfs/dbraw/zinc/17/21/43/211172143.db2.gz XLHYODKNYXTWMA-UHFFFAOYSA-N 1 0 399.564 3.362 1 0 GGAFRO COc1cc(NCC[NH3+])ccc1-c1nc2s[nH]c(C3CCCCC3)c-2c(=O)n1 ZINC000084618356 211171456 /nfs/dbraw/zinc/17/14/56/211171456.db2.gz XDMIBIMJQCBSDR-UHFFFAOYSA-N 1 0 399.520 3.474 1 0 GGAFRO CCOC(=O)C1C(c2ccc3c(c2)OCO3)=Nc2cccc(OC)c2[C@@H]1[NH2+]C ZINC000084466036 211169120 /nfs/dbraw/zinc/16/91/20/211169120.db2.gz FMIRDZMWYKMUAM-FQEVSTJZSA-N 1 0 382.416 3.084 1 0 GGAFRO COC(=O)c1ccc2c(c1)c1c(n2CCC[N@H+]2C[C@@H](C)N[C@@H](C)C2)CCCC1 ZINC000073162001 211124937 /nfs/dbraw/zinc/12/49/37/211124937.db2.gz MEKIPWOBJHZJOO-CALCHBBNSA-N 1 0 383.536 3.379 1 0 GGAFRO C[C@H]([NH3+])COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1 ZINC000073129819 211124639 /nfs/dbraw/zinc/12/46/39/211124639.db2.gz KTGGJIUBPZRYOD-NSHDSACASA-N 1 0 378.411 3.134 1 0 GGAFRO Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)/C=C/C[NH+](C)C ZINC000072318826 211089885 /nfs/dbraw/zinc/08/98/85/211089885.db2.gz FALICRHWLOYQHT-SYHUXOJYSA-N 1 0 382.439 3.320 1 0 GGAFRO CN(CC[NH3+])C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072177684 211081315 /nfs/dbraw/zinc/08/13/15/211081315.db2.gz WAUUCTJKGIPDOX-LBPRGKRZSA-N 1 0 381.320 3.196 1 0 GGAFRO CC(=O)N1CCC([NH2+][C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072141530 211073935 /nfs/dbraw/zinc/07/39/35/211073935.db2.gz GLNXVPBVHWXUSO-SFHVURJKSA-N 1 0 378.398 3.185 1 0 GGAFRO Cc1ccc(-c2nc3n(c2Nc2ccc(F)cc2)CCN(C(=O)C[NH3+])C3)cc1 ZINC000072111257 211068868 /nfs/dbraw/zinc/06/88/68/211068868.db2.gz ZAODGNGYVZHNJR-UHFFFAOYSA-N 1 0 379.439 3.042 1 0 GGAFRO O=C1NC[C@@]2(CCC[NH2+]C2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21 ZINC000071341374 211046551 /nfs/dbraw/zinc/04/65/51/211046551.db2.gz ALNWXNDKZNZXRC-QHCPKHFHSA-N 1 0 399.454 3.250 1 0 GGAFRO O=C1c2cccc3c2c(nn3-c2ccc(F)cc2)CN1[C@H]1C[NH+]2CCC1CC2 ZINC000066103882 211002107 /nfs/dbraw/zinc/00/21/07/211002107.db2.gz JCMOIELRWILJKV-FQEVSTJZSA-N 1 0 376.435 3.215 1 0 GGAFRO [NH3+]Cc1ocnc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066058817 211000187 /nfs/dbraw/zinc/00/01/87/211000187.db2.gz MBTMPDKOAXUEEZ-IBGZPJMESA-N 1 0 388.475 3.484 1 0 GGAFRO Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)cc3NC2CCCCC2)cn1 ZINC000066100202 211000219 /nfs/dbraw/zinc/00/02/19/211000219.db2.gz YFUPVKKUYMTHFV-HNNXBMFYSA-N 1 0 379.512 3.341 1 0 GGAFRO [NH3+]Cc1[nH]cnc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066058815 211000113 /nfs/dbraw/zinc/00/01/13/211000113.db2.gz CYTAUOCBKIGKQV-FQEVSTJZSA-N 1 0 387.491 3.220 1 0 GGAFRO O=C1NCCc2ccc3c(c21)C[C@@H]([NH2+]CCCc1c[nH]c2ccc(F)cc12)CO3 ZINC000045386646 210825366 /nfs/dbraw/zinc/82/53/66/210825366.db2.gz BGGVCPBLHFFERX-QGZVFWFLSA-N 1 0 393.462 3.119 1 0 GGAFRO COc1ccc(CNC(=O)[C@@H]2C[NH2+]C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000045372714 210824782 /nfs/dbraw/zinc/82/47/82/210824782.db2.gz FQODPQFAJWPCDY-QZTJIDSGSA-N 1 0 378.394 3.333 1 0 GGAFRO O=c1[nH]ccc2nc(N[C@@H]3CC[NH2+]C3)nc(Nc3cc(Cl)cc(Cl)c3)c21 ZINC000045168517 210820782 /nfs/dbraw/zinc/82/07/82/210820782.db2.gz VSDJPSOMFBJWMR-LLVKDONJSA-N 1 0 391.262 3.142 1 0 GGAFRO O=S1(=O)NCc2ccccc2N1C1CC[NH+](C2CCCCCCC2)CC1 ZINC000028388080 210526795 /nfs/dbraw/zinc/52/67/95/210526795.db2.gz DSAFTNAGTDWVPT-UHFFFAOYSA-N 1 0 377.554 3.418 1 0 GGAFRO CCc1ccc([C@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@@H]2C(=O)OC)cc1I ZINC000027298873 210512343 /nfs/dbraw/zinc/51/23/43/210512343.db2.gz BSMPOYNWUIFFDN-SJXGUFTOSA-N 1 0 399.272 3.251 1 0 GGAFRO COc1ccccc1N1CCC(C[NH2+]C[C@@H]2COc3cccc(F)c3O2)CC1 ZINC000026996129 210509806 /nfs/dbraw/zinc/50/98/06/210509806.db2.gz MVTOIWYCUADBKD-QGZVFWFLSA-N 1 0 386.467 3.480 1 0 GGAFRO CC[NH+](CC)CCCn1cnc2c1c(=O)n(-c1ccccc1)c1ncccc21 ZINC000026724705 210502361 /nfs/dbraw/zinc/50/23/61/210502361.db2.gz UVHZRJHHSGWVQP-UHFFFAOYSA-N 1 0 375.476 3.467 1 0 GGAFRO COCCNC(=O)[C@@H]1C[C@@H]([NH2+]CCC2=C(C)CCCC2(C)C)CN1C(C)C ZINC000020993907 210372510 /nfs/dbraw/zinc/37/25/10/210372510.db2.gz PCPCDYHSYUAZAU-QUCCMNQESA-N 1 0 379.589 3.107 1 0 GGAFRO CCC[NH+]1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cccs2)CC1 ZINC000020492414 210341704 /nfs/dbraw/zinc/34/17/04/210341704.db2.gz WLDVXGQQLZAQFT-VQTJNVASSA-N 1 0 397.544 3.213 1 0 GGAFRO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](Cc2nnc(-c3cccc(Cl)c3)o2)C1 ZINC000020177736 210322016 /nfs/dbraw/zinc/32/20/16/210322016.db2.gz NPTXUEDRGPJQHK-HIFRSBDPSA-N 1 0 382.851 3.171 1 0 GGAFRO C[NH2+]CCCCN1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O ZINC000049047276 132436140 /nfs/dbraw/zinc/43/61/40/132436140.db2.gz JLHRDEJKVFNGBV-UHFFFAOYSA-N 1 0 381.448 3.163 1 0 GGAFRO CN1OC[C@@H]2C[N@H+](Cc3ccccc3)[C@H](c3cccc(N4CCOCC4)c3)C[C@@H]21 ZINC000061942304 136156040 /nfs/dbraw/zinc/15/60/40/136156040.db2.gz XGJIGZBVDFLXDI-XWGVYQGASA-N 1 0 393.531 3.332 3 0 GGAFRO Cn1c(=O)oc(CC[NH+]2CCN(c3ccccc3)CC2)c1-c1ccc(F)cc1 ZINC000084495527 136174902 /nfs/dbraw/zinc/17/49/02/136174902.db2.gz GHABTHQYUUAJRB-UHFFFAOYSA-N 1 0 381.451 3.149 1 0 GGAFRO c1ccc(-c2nnc(-c3ccccn3)nc2N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000095564678 136182042 /nfs/dbraw/zinc/18/20/42/136182042.db2.gz PHBSODZJDFCTAJ-UHFFFAOYSA-N 1 0 395.470 3.322 1 0 GGAFRO COc1ccccc1N1CC[NH+](CC[C@H]2CCc3ccc(N)cc3[C@H]2O)CC1 ZINC000103232417 136190870 /nfs/dbraw/zinc/19/08/70/136190870.db2.gz IGSCNTHMJYUKQD-JPYJTQIMSA-N 1 0 381.520 3.086 1 0 GGAFRO O=c1[nH]cnc2c1[C@@H]1[C@@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103201378 136190932 /nfs/dbraw/zinc/19/09/32/136190932.db2.gz BYVKSBZNMZWONN-WMZOPIPTSA-N 1 0 379.464 3.033 1 0 GGAFRO COC(=O)c1cc(Br)cnc1N1CCC([NH2+]C2CCCC2)CC1 ZINC000169303099 136197085 /nfs/dbraw/zinc/19/70/85/136197085.db2.gz APPCZJXBJAFQOV-UHFFFAOYSA-N 1 0 382.302 3.132 3 0 GGAFRO Cc1cc2ccccc2n1CCNC(=O)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000169351796 136197245 /nfs/dbraw/zinc/19/72/45/136197245.db2.gz FHFBSRYGEMBHND-UHFFFAOYSA-N 1 0 376.504 3.132 1 0 GGAFRO C[C@@H]([NH2+]C[C@@H]1Cc2ccccc2OS(=O)(=O)N1)c1cccc2ccccc21 ZINC000072105186 222205178 /nfs/dbraw/zinc/20/51/78/222205178.db2.gz YQTJNTGBFSILKB-QAPCUYQASA-N 1 0 382.485 3.329 1 0 GGAFRO CN(C)C(=O)C1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072103108 222205825 /nfs/dbraw/zinc/20/58/25/222205825.db2.gz ZNCGZONAQWDLSY-SFHVURJKSA-N 1 0 392.425 3.385 1 0 GGAFRO COc1cc2c(cc1OC)[C@@H]1O[C@H](OC)c3c4c(ccc3[C@H]1[NH2+]CC2)OCO4 ZINC000033833244 574414126 /nfs/dbraw/zinc/41/41/26/574414126.db2.gz JEUAVYPZVKRQOZ-DYXWJJEUSA-N 1 0 385.416 3.036 1 0 endogenous,in-man GGAFRO COc1cc2c(cc1OC)[C@@H]1O[C@@H](OC)c3c4c(ccc3[C@H]1[NH2+]CC2)OCO4 ZINC000085801179 574416779 /nfs/dbraw/zinc/41/67/79/574416779.db2.gz JEUAVYPZVKRQOZ-SVFBPWRDSA-N 1 0 385.416 3.036 1 0 endogenous,in-man GGAFRO C[NH+](C)CCCn1c2nc(N)ncc2cc(-c2c(Cl)cccc2Cl)c1=O ZINC000003815567 581099398 /nfs/dbraw/zinc/09/93/98/581099398.db2.gz GQDVHGJYRQHKDS-UHFFFAOYSA-N 1 0 392.290 3.299 1 0 GGAFRO COC(=O)c1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2cccc(Br)c2)cc1 ZINC000045302693 1404094788 /nfs/dbraw/zinc/09/47/88/1404094788.db2.gz OOCOXCZDAWGKBU-ACJLOTCBSA-N 1 0 392.293 3.490 1 0 GGAFRO O=C(c1cccnc1)N1CCOC2(CC[NH+](Cc3ccc(Cl)cc3)CC2)C1 ZINC000064559831 1408577962 /nfs/dbraw/zinc/57/79/62/1408577962.db2.gz AQIDBTIRISFWQF-UHFFFAOYSA-N 1 0 385.895 3.242 1 0 GGAFRO CC[C@H]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@H]2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)[N@@H+]3CCCC[C@H]1[C@@H]23 ZINC000070454828 291126923 /nfs/dbraw/zinc/12/69/23/291126923.db2.gz GYOGHROCTSEKDY-KYSMXOASSA-N 1 0 375.509 3.015 1 0 biogenic,in-vitro GGAFRO CC[C@@H]1[C@H]2OC(=O)[C@H](C)[C@H]2[C@@H]2C[C@@H]([C@H]3C[C@@H](C)C(=O)O3)[N@@H+]3CCCC[C@@H]1[C@@H]23 ZINC000095912500 291126926 /nfs/dbraw/zinc/12/69/26/291126926.db2.gz GYOGHROCTSEKDY-IRSLSBOGSA-N 1 0 375.509 3.015 1 0 biogenic,in-vitro GGAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2[C@@H]1CC[C@@H]2CCC[C@@H]2[NH2+]1 ZINC000085547787 291128763 /nfs/dbraw/zinc/12/87/63/291128763.db2.gz HODLMSIRHTYEFG-XFQCKIPPSA-N 1 0 378.516 3.081 1 0 biogenic,in-vitro GGAFRO Cc1cccc(N2CC[NH+](CCc3oc(=O)[nH]c3-c3ccc(F)cc3)CC2)c1 ZINC000026375992 212158812 /nfs/dbraw/zinc/15/88/12/212158812.db2.gz MQKGNQOZLZEXDJ-UHFFFAOYSA-N 1 0 381.451 3.447 1 0 GGAFRO Ic1ccccc1O[C@@H](c1ccccc1)[C@H]1C[NH2+]CCO1 ZINC000028881911 212158589 /nfs/dbraw/zinc/15/85/89/212158589.db2.gz BHMLFPOTZYRDKA-SJORKVTESA-N 1 0 395.240 3.400 1 0 in-vivo GGAFRO Ic1ccccc1O[C@@H](c1ccccc1)[C@@H]1C[NH2+]CCO1 ZINC000028881075 212157754 /nfs/dbraw/zinc/15/77/54/212157754.db2.gz BHMLFPOTZYRDKA-IRXDYDNUSA-N 1 0 395.240 3.400 1 0 in-vivo GGAFRO COc1cccc(N2CC[NH+](CCC(=O)Nc3ccc(F)cc3F)CC2)c1 ZINC000028647120 212156954 /nfs/dbraw/zinc/15/69/54/212156954.db2.gz KZFDPAVQUPZYMR-UHFFFAOYSA-N 1 0 375.419 3.124 1 0 GGAFRO COc1ccc2c(c1OC)C(=O)O/C2=C/c1cc2c(cc1CC[NH+](C)C)OCO2 ZINC000002028674 212144361 /nfs/dbraw/zinc/14/43/61/212144361.db2.gz WKXVSXLPAVDRQX-LICLKQGHSA-N 1 0 397.427 3.205 1 0 GGAFRO COc1ccc(S(=O)(=O)c2cccc3ccccc32)cc1N1CC[NH2+]CC1 ZINC000001492132 212143841 /nfs/dbraw/zinc/14/38/41/212143841.db2.gz MDYCUAQKEYJJFM-UHFFFAOYSA-N 1 0 382.485 3.091 1 0 GGAFRO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@H](C(=O)N[C@@H]3CCC[C@@H]3O)C[N@H+](C)[C@@H]1C2 ZINC000034023370 212110717 /nfs/dbraw/zinc/11/07/17/212110717.db2.gz IMSDOBUYDTVEHN-AMUINCDKSA-N 1 0 395.547 3.212 1 0 in-vitro GGAFRO CC[N@H+](CCCNC(=O)C[C@@H]1Oc2ccc(C)cc2NC1=O)Cc1ccccc1 ZINC000005069925 220824092 /nfs/dbraw/zinc/82/40/92/220824092.db2.gz PDUSSOKKNZJREL-NRFANRHFSA-N 1 0 395.503 3.113 3 0 GGAFRO COc1cc(CC(=O)N(C)[C@@H]2CCCC[C@@H]2[NH+]2CCCC2)cc(OC)c1OC ZINC000006018047 220912777 /nfs/dbraw/zinc/91/27/77/220912777.db2.gz SJPGQPFBCGBOSA-MSOLQXFVSA-N 1 0 390.524 3.120 1 0 GGAFRO Cn1cc(C[N@@H+]2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)cn1 ZINC000012301831 221177596 /nfs/dbraw/zinc/17/75/96/221177596.db2.gz UJCFIOHQQACQSZ-INIZCTEOSA-N 1 0 386.927 3.134 1 0 GGAFRO CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccccc1 ZINC000013584488 221275526 /nfs/dbraw/zinc/27/55/26/221275526.db2.gz JRWOCXRWGCBZFZ-UHFFFAOYSA-N 1 0 388.533 3.154 1 0 GGAFRO COc1ccc2c(c1)C[C@H](C[NH+]1CCN(c3ccccc3OC)CC1)CC2=O ZINC000013589193 221275705 /nfs/dbraw/zinc/27/57/05/221275705.db2.gz MQXFERLTNJGIPG-KRWDZBQOSA-N 1 0 380.488 3.271 1 0 GGAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1CC1CC1 ZINC000013609663 221277158 /nfs/dbraw/zinc/27/71/58/221277158.db2.gz USIVLCULIVXHKY-FQEVSTJZSA-N 1 0 393.462 3.235 1 0 GGAFRO Cc1[nH]c2c(c1C)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5 ZINC000013762976 221287909 /nfs/dbraw/zinc/28/79/09/221287909.db2.gz YKAILWUVFPIRIV-IBURTVSXSA-N 1 0 392.499 3.036 1 0 GGAFRO c1ccc2c(c1)OC[C@H](C[NH2+]CC1CCN(c3cccc4c3OCCO4)CC1)O2 ZINC000013799912 221289427 /nfs/dbraw/zinc/28/94/27/221289427.db2.gz OGFDOBGWVXITBG-SFHVURJKSA-N 1 0 396.487 3.104 1 0 GGAFRO CC(=O)Nc1ccc(Cc2noc(Cc3ccc4[nH]cc(CC[NH3+])c4c3)n2)cc1 ZINC000013827473 221290669 /nfs/dbraw/zinc/29/06/69/221290669.db2.gz OOLWBBTZIFDOEN-UHFFFAOYSA-N 1 0 389.459 3.192 1 0 GGAFRO CO[C@H]1c2cccc3c2c(cn3S(=O)(=O)c2ccc(C)cc2)C[C@@H]1[NH+](C)C ZINC000013864771 221293308 /nfs/dbraw/zinc/29/33/08/221293308.db2.gz IMWREOXJWBKCPU-FPOVZHCZSA-N 1 0 384.501 3.361 1 0 GGAFRO C[NH+](C)C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000014947745 221318774 /nfs/dbraw/zinc/31/87/74/221318774.db2.gz PUPSQMCJWKYQII-ACRUOGEOSA-N 1 0 387.474 3.036 1 0 GGAFRO COc1ccc(Cl)cc1NC(=O)Nc1cncc(O[C@@H](C)C[NH+](C)C)n1 ZINC000014958152 221321013 /nfs/dbraw/zinc/32/10/13/221321013.db2.gz GIAYFZLMPSVQDV-NSHDSACASA-N 1 0 379.848 3.112 1 0 in-vivo GGAFRO Cc1ncc(C[NH+]2CCC(C(=O)Nc3ccc(-n4cccn4)cc3)CC2)s1 ZINC000015071783 221331680 /nfs/dbraw/zinc/33/16/80/221331680.db2.gz FTSGQMXKTYABGZ-UHFFFAOYSA-N 1 0 381.505 3.488 3 0 GGAFRO COc1cccc2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(=O)oc21 ZINC000015564520 221337334 /nfs/dbraw/zinc/33/73/34/221337334.db2.gz XXTZSMMGYBDUDM-UHFFFAOYSA-N 1 0 392.455 3.196 1 0 GGAFRO COc1ccccc1N1CC[NH+](CC[C@H]2CCc3ccc(N)cc3C2=O)CC1 ZINC000103234130 136190879 /nfs/dbraw/zinc/19/08/79/136190879.db2.gz SCLDUEJHYBBAHT-GOSISDBHSA-N 1 0 379.504 3.235 1 0 GGAFRO Nc1ncnc2c1[C@H]1[C@@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103202495 136190923 /nfs/dbraw/zinc/19/09/23/136190923.db2.gz LDTHFEOZWKFNBF-FUHWJXTLSA-N 1 0 378.480 3.322 1 0 GGAFRO CCN(CC)C(=O)c1ccc([C@@H](c2cccc(OC)c2)N2CC[NH2+]CC2)cc1 ZINC000022939678 221577341 /nfs/dbraw/zinc/57/73/41/221577341.db2.gz ABHGGPDVTGXLFS-QFIPXVFZSA-N 1 0 381.520 3.172 1 0 GGAFRO O=C(NCCN1CC[NH+]([C@@H]2CCCc3ccccc32)CC1)c1ccc(F)cc1 ZINC000022938686 221577643 /nfs/dbraw/zinc/57/76/43/221577643.db2.gz POZFPYZCVYTCQZ-JOCHJYFZSA-N 1 0 381.495 3.251 1 0 GGAFRO [NH3+]CCCc1cn(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc12 ZINC000029125878 221690622 /nfs/dbraw/zinc/69/06/22/221690622.db2.gz RJNHGHQCBFOQKS-UHFFFAOYSA-N 1 0 384.439 3.039 1 0 GGAFRO CCc1c(Br)c(N)c(Br)c(CC)c1NC1=[NH+]CCN1 ZINC000029468796 221694148 /nfs/dbraw/zinc/69/41/48/221694148.db2.gz ORKKLTSJZBCTHE-UHFFFAOYSA-N 1 0 390.123 3.290 1 0 GGAFRO CC(C)(C[NH3+])c1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(N)n1 ZINC000040974698 221936880 /nfs/dbraw/zinc/93/68/80/221936880.db2.gz OCQNIHKHIHUINJ-UHFFFAOYSA-N 1 0 376.439 3.416 1 0 GGAFRO CC1(C)CC(NC(=O)CC(=O)Nc2ccc(Br)cc2)CC(C)(C)[NH2+]1 ZINC000052912426 222008130 /nfs/dbraw/zinc/00/81/30/222008130.db2.gz KYBWTINOKBIJQV-UHFFFAOYSA-N 1 0 396.329 3.203 1 0 GGAFRO COc1ccc2c(c1O)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1Cc1nc2ccccc2nc1C3 ZINC000059101704 222056047 /nfs/dbraw/zinc/05/60/47/222056047.db2.gz VLSHFGLUPAUHAU-ZNSVGSLASA-N 1 0 387.483 3.257 1 0 GGAFRO CC(C)c1cc(C(=O)N2Cc3cccc(OCC[NH+](C)C)c3C2)c(O)cc1O ZINC000058651203 222056357 /nfs/dbraw/zinc/05/63/57/222056357.db2.gz IVIKKSNFTPZPFF-UHFFFAOYSA-N 1 0 384.476 3.318 1 0 GGAFRO [NH3+]Cc1ocnc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066058816 222136667 /nfs/dbraw/zinc/13/66/67/222136667.db2.gz MBTMPDKOAXUEEZ-LJQANCHMSA-N 1 0 388.475 3.484 1 0 GGAFRO C[N@@H+]1CCc2c(n(-c3ccc(CN4CCCC4=O)cc3)nc2C(F)(F)F)C1 ZINC000066101802 222137414 /nfs/dbraw/zinc/13/74/14/222137414.db2.gz ZIPGXLPLMWBESM-UHFFFAOYSA-N 1 0 378.398 3.001 1 0 GGAFRO O=C1c2cccc3c2c(nn3-c2ccc(F)cc2)CN1[C@@H]1C[NH+]2CCC1CC2 ZINC000066104525 222138163 /nfs/dbraw/zinc/13/81/63/222138163.db2.gz JCMOIELRWILJKV-HXUWFJFHSA-N 1 0 376.435 3.215 1 0 GGAFRO O=C(Nc1nnc(N2CCC([NH+]3CCCCC3)CC2)s1)NC1CCCC1 ZINC000066259898 222138552 /nfs/dbraw/zinc/13/85/52/222138552.db2.gz UEPMBFDUHOWDCI-UHFFFAOYSA-N 1 0 378.546 3.057 1 0 GGAFRO CCN1C(NCCCOC(C)C)=[NH+][C@@H](c2ccccc2)[C@@H](C(=O)OC)[C@@H]1C ZINC000066156727 222139103 /nfs/dbraw/zinc/13/91/03/222139103.db2.gz YDRNLDNTYMCTTD-WDSOQIARSA-N 1 0 375.513 3.002 1 0 GGAFRO [NH3+]Cc1nccnc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066252182 222139215 /nfs/dbraw/zinc/13/92/15/222139215.db2.gz PVZYYPQMTLEPEP-OAQYLSRUSA-N 1 0 399.502 3.286 1 0 GGAFRO CN(C)C(=O)C1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072103109 222205404 /nfs/dbraw/zinc/20/54/04/222205404.db2.gz ZNCGZONAQWDLSY-GOSISDBHSA-N 1 0 392.425 3.385 1 0 GGAFRO C[C@@H]([NH2+]C[C@H]1Cc2ccccc2OS(=O)(=O)N1)c1cccc2ccccc21 ZINC000072105187 222206232 /nfs/dbraw/zinc/20/62/32/222206232.db2.gz YQTJNTGBFSILKB-CRAIPNDOSA-N 1 0 382.485 3.329 1 0 GGAFRO O=S1(=O)C[C@H]([NH+]2CCC(Cc3ccccc3)CC2)CN1Cc1ccccc1 ZINC000072139336 222211362 /nfs/dbraw/zinc/21/13/62/222211362.db2.gz CXCFLKGKADZHEG-JOCHJYFZSA-N 1 0 384.545 3.155 3 0 GGAFRO CN(C)CC[NH2+]C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072178682 222217427 /nfs/dbraw/zinc/21/74/27/222217427.db2.gz YXHSZZPOIVFHSD-ZDUSSCGKSA-N 1 0 395.347 3.457 1 0 GGAFRO COc1c(Cl)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([NH3+])CC2 ZINC000073293590 222269701 /nfs/dbraw/zinc/26/97/01/222269701.db2.gz DSHKSQLFKDTXKT-ZDUSSCGKSA-N 1 0 391.851 3.348 1 0 GGAFRO Cn1c2ccc(C(=O)N3CCCCC3)cc2c2c1CC[N@H+](C1CCOCC1)C2 ZINC000082154194 222310120 /nfs/dbraw/zinc/31/01/20/222310120.db2.gz AWPMNXJSXFCGSV-UHFFFAOYSA-N 1 0 381.520 3.342 1 0 GGAFRO NC(=O)Nc1cc(-c2cccc(Cl)c2)sc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000084688736 222319844 /nfs/dbraw/zinc/31/98/44/222319844.db2.gz HHUACEIWNZOTBR-LBPRGKRZSA-N 1 0 378.885 3.041 1 0 GGAFRO Cc1c(=O)c2ccccc2[nH]c1-c1ccc(OCCN2CC[NH+](C)CC2)cc1 ZINC000084652818 222320089 /nfs/dbraw/zinc/32/00/89/222320089.db2.gz PWVOIZSOIXOBCQ-UHFFFAOYSA-N 1 0 377.488 3.130 1 0 GGAFRO O=C(Nc1ccc(Cl)cc1)N1CCN(C[C@@H]2CCC[N@@H+](C3CC3)C2)CC1 ZINC000084709001 222320610 /nfs/dbraw/zinc/32/06/10/222320610.db2.gz BODDKEARCIYMET-INIZCTEOSA-N 1 0 376.932 3.364 1 0 GGAFRO C[N@@H+]1CCC[C@@H](Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)C1 ZINC000084724174 222321325 /nfs/dbraw/zinc/32/13/25/222321325.db2.gz HNXYPVWPNANYAO-JTQLQIEISA-N 1 0 376.254 3.316 1 0 GGAFRO C[N@@H+]1CCC[C@H](Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)C1 ZINC000084724170 222322017 /nfs/dbraw/zinc/32/20/17/222322017.db2.gz HNXYPVWPNANYAO-SNVBAGLBSA-N 1 0 376.254 3.316 1 0 GGAFRO [NH3+][C@H]1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2F)S3)C1 ZINC000095552623 222354200 /nfs/dbraw/zinc/35/42/00/222354200.db2.gz NQSNOUGKZHUKPA-KPYNCUPYSA-N 1 0 383.448 3.084 1 0 GGAFRO C[NH+]1CCC(N2CCN(C(=O)[C@@H](Cc3ccccc3)c3ccccc3)CC2)CC1 ZINC000095553233 222354854 /nfs/dbraw/zinc/35/48/54/222354854.db2.gz XMIXCBXUOXPATJ-DEOSSOPVSA-N 1 0 391.559 3.251 1 0 GGAFRO [NH3+][C@@H]1CCN(C(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2F)S3)C1 ZINC000095552624 222354936 /nfs/dbraw/zinc/35/49/36/222354936.db2.gz NQSNOUGKZHUKPA-FNHQQPGVSA-N 1 0 383.448 3.084 1 0 GGAFRO Cc1nc2ccc(C[N@@H+]3CC[C@H](O)C3)cc2n2c1nnc2-c1ccccc1Cl ZINC000095594433 222357867 /nfs/dbraw/zinc/35/78/67/222357867.db2.gz JLLMMQQXVRIGOZ-HNNXBMFYSA-N 1 0 393.878 3.473 1 0 GGAFRO C/C=C/c1ccc([C@@H]2[C@H](CO)[NH2+][C@H]2CN(CC(C)C)C(=O)c2ccccn2)cc1 ZINC000095895850 222360806 /nfs/dbraw/zinc/36/08/06/222360806.db2.gz OBKJPIVUKOQMKX-OKLUWZQDSA-N 1 0 393.531 3.329 1 0 GGAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1cccc(I)c1)[N@@H+]2C ZINC000165884540 222532373 /nfs/dbraw/zinc/53/23/73/222532373.db2.gz XUBVUMLIQBPHGD-KBXIAJHMSA-N 1 0 385.245 3.031 1 0 GGAFRO CC(C)[C@H](NC(=O)OC(C)(C)C)c1cc(C(=O)N(C)CC[NH+](C)C)c(N)s1 ZINC000169339853 222536023 /nfs/dbraw/zinc/53/60/23/222536023.db2.gz LVKXNTNNOONLAW-HNNXBMFYSA-N 1 0 398.573 3.186 3 0 GGAFRO C[NH+](C)CCCNc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1 ZINC000169348287 222536234 /nfs/dbraw/zinc/53/62/34/222536234.db2.gz OQMBYFPSIKELDN-UHFFFAOYSA-N 1 0 388.479 3.028 1 0 GGAFRO COc1cc2c(cc1OC)[C@H]1O[C@@H](OC)c3c4c(ccc3[C@@H]1[NH2+]CC2)OCO4 ZINC000015257536 571737845 /nfs/dbraw/zinc/73/78/45/571737845.db2.gz JEUAVYPZVKRQOZ-QKNQBKEWSA-N 1 0 385.416 3.036 1 0 endogenous,in-man GGAFRO COc1cc2c(cc1OC)[C@@H]1O[C@H](OC)c3c4c(ccc3[C@@H]1[NH2+]CC2)OCO4 ZINC000015257532 571737922 /nfs/dbraw/zinc/73/79/22/571737922.db2.gz JEUAVYPZVKRQOZ-ZJOUEHCJSA-N 1 0 385.416 3.036 1 0 endogenous,in-man GGAFRO Cc1cc(C)c(-c2nnc(C(=O)[C@@H]3CCCN3C(=O)C[NH2+]C(C)(C)C)o2)c(C)c1 ZINC000028823407 581092192 /nfs/dbraw/zinc/09/21/92/581092192.db2.gz GVACWCVJCLRYJG-INIZCTEOSA-N 1 0 398.507 3.224 1 0 GGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)CCc2ccccc2)CC1 ZINC000013526254 581096197 /nfs/dbraw/zinc/09/61/97/581096197.db2.gz KSWVNKXYQFPTSL-UHFFFAOYSA-N 1 0 395.547 3.346 1 0 GGAFRO NC(=O)[C@@H]([NH3+])CCC(=O)Nc1ccc(Oc2ccc(-c3ccoc3)cc2)cc1 ZINC000040917479 581098969 /nfs/dbraw/zinc/09/89/69/581098969.db2.gz LYOSKDSEWRJQAH-IBGZPJMESA-N 1 0 379.416 3.270 1 0 in-vivo GGAFRO O[C@@H](C[NH2+]CCOc1ccccn1)COc1cccc2[nH]c3ccccc3c21 ZINC000096939955 1410338650 /nfs/dbraw/zinc/33/86/50/1410338650.db2.gz UYFGCTFNEKHLMN-INIZCTEOSA-N 1 0 377.444 3.124 1 0 GGAFRO CC[N@@H+]1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(C)C)c(C)c3C[C@H]2C1 ZINC000003810483 204020234 /nfs/dbraw/zinc/02/02/34/204020234.db2.gz NUVXFIRXXODNLS-GAJHUEQPSA-N 1 0 381.520 3.109 1 0 GGAFRO COc1ccccc1C[N@@H+]1CCCC2(CCN(C(=O)c3csnn3)CC2)C1 ZINC000003956156 204022997 /nfs/dbraw/zinc/02/29/97/204022997.db2.gz ZKIOQDRBLXBNPW-UHFFFAOYSA-N 1 0 386.521 3.065 1 0 GGAFRO COc1ccccc1C[N@@H+]1CCCC2(CCN(C(=O)c3cnccn3)CC2)C1 ZINC000003955881 204023220 /nfs/dbraw/zinc/02/32/20/204023220.db2.gz NBJHTHUPLJOXMP-UHFFFAOYSA-N 1 0 380.492 3.004 1 0 GGAFRO O=S(=O)(c1ccccc1)N1CCC2(CC1)CC[NH+](Cc1ccncc1)CC2 ZINC000004238089 204034711 /nfs/dbraw/zinc/03/47/11/204034711.db2.gz OKFOVLSCEFTLGK-UHFFFAOYSA-N 1 0 385.533 3.149 1 0 GGAFRO COc1ccccc1C[N@@H+]1CC[C@]2(C1)CCCN(C(=O)c1c(C)noc1C)C2 ZINC000004238075 204034777 /nfs/dbraw/zinc/03/47/77/204034777.db2.gz UQTBKSWZOXOTSS-QFIPXVFZSA-N 1 0 383.492 3.428 1 0 GGAFRO CN(C)C(=O)c1ccc(-c2ccc3ncnc(NC4CC[NH2+]CC4)c3c2)cc1 ZINC000004268444 204035116 /nfs/dbraw/zinc/03/51/16/204035116.db2.gz RLJNLANSDZVLEK-UHFFFAOYSA-N 1 0 375.476 3.163 1 0 GGAFRO Cn1c2ccccc2c2c1c(=O)n(C1CCCCC1)cc2C(=O)NCC[NH+](C)C ZINC000004904924 204088552 /nfs/dbraw/zinc/08/85/52/204088552.db2.gz UTCWNDKCEQFAJX-UHFFFAOYSA-N 1 0 394.519 3.290 1 0 GGAFRO Cc1cccc(C)c1NC(=O)NC1(C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)CCCCC1 ZINC000004982214 204099748 /nfs/dbraw/zinc/09/97/48/204099748.db2.gz PGWKOKLUPUBLHE-LJQANCHMSA-N 1 0 398.551 3.434 3 0 GGAFRO CCOC(=O)Nc1cc2c(c(N)[nH+]1)N=C(c1cc(OC)cc(OC)c1)[C@H](C)N2 ZINC000005856314 204154936 /nfs/dbraw/zinc/15/49/36/204154936.db2.gz CHBJYUZNRMSQCX-JTQLQIEISA-N 1 0 385.424 3.184 1 0 GGAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(I)cc1)[N@@H+]2C ZINC000006482445 204179795 /nfs/dbraw/zinc/17/97/95/204179795.db2.gz SIIICDNNMDMWCI-KBXIAJHMSA-N 1 0 385.245 3.031 1 0 GGAFRO C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)N(CC[NH+]1CCCC1)C2=O ZINC000006482691 204180246 /nfs/dbraw/zinc/18/02/46/204180246.db2.gz WKWNJPXBIBKJHF-YOEKFXIASA-N 1 0 396.531 3.309 1 0 GGAFRO CC[NH+](CC)CCn1c(-c2ccccc2)nc2c1nc(C)nc2NCCOC ZINC000007991866 204258327 /nfs/dbraw/zinc/25/83/27/204258327.db2.gz WPPPNKLMDGXEGG-UHFFFAOYSA-N 1 0 382.512 3.202 1 0 GGAFRO CCCn1c(-c2ccc(F)cc2)nc2c1nc(C)nc2N1CC[C@H]([NH+](C)C)C1 ZINC000007991795 204258437 /nfs/dbraw/zinc/25/84/37/204258437.db2.gz QUDPCPXEKIQZTR-KRWDZBQOSA-N 1 0 382.487 3.491 1 0 GGAFRO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@H](C)O)C[N@@H+](C)[C@@H]1C2 ZINC000009224243 204303555 /nfs/dbraw/zinc/30/35/55/204303555.db2.gz JQYLIGHHVGCTPR-COVSOMHOSA-N 1 0 384.520 3.495 1 0 GGAFRO COc1cccc(CN2CCC[C@@]3(CC[N@H+](Cc4ccccn4)C3)C2=O)c1OC ZINC000011821231 204355800 /nfs/dbraw/zinc/35/58/00/204355800.db2.gz SIIYHYBXCTXFAJ-QHCPKHFHSA-N 1 0 395.503 3.114 1 0 GGAFRO CCOCCCNC(=O)c1ccc(OC)c(OC2CC[NH+](C(C)C)CC2)c1 ZINC000011874295 204358795 /nfs/dbraw/zinc/35/87/95/204358795.db2.gz TVNKTSAFHOGNAA-UHFFFAOYSA-N 1 0 378.513 3.103 3 0 GGAFRO CCOc1ccc2nc(N3CCC[N@H+](Cc4ccncc4)CC3)nc(C)c2c1 ZINC000011913479 204360746 /nfs/dbraw/zinc/36/07/46/204360746.db2.gz HUHJVCFVWBEKLO-UHFFFAOYSA-N 1 0 377.492 3.444 1 0 GGAFRO COc1ccc(CN2CCOc3ccc([C@](C)(O)C[NH+](C)C)cc3C2)cc1C ZINC000011999114 204365498 /nfs/dbraw/zinc/36/54/98/204365498.db2.gz JJFCZQQGKHAVJN-HSZRJFAPSA-N 1 0 384.520 3.167 1 0 GGAFRO O=C(Nc1ccnn1C1CC[NH+](Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCOC1 ZINC000012203195 204382019 /nfs/dbraw/zinc/38/20/19/204382019.db2.gz NBQFIHPYFFMOEU-QGZVFWFLSA-N 1 0 393.491 3.177 3 0 GGAFRO c1cc(C[N@@H+]2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)n(-c2ncccn2)c1 ZINC000012306623 204392359 /nfs/dbraw/zinc/39/23/59/204392359.db2.gz XRPWSSFFWDZDBF-QGZVFWFLSA-N 1 0 377.448 3.073 1 0 GGAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@H](O)Cc1ccccc1 ZINC000013679961 204502152 /nfs/dbraw/zinc/50/21/52/204502152.db2.gz UKYQQDBFPUUGLN-HSZRJFAPSA-N 1 0 392.543 3.076 1 0 GGAFRO COc1ccc(CC(=O)Nc2ccc3cnn(CC[NH+]4CCCC4)c3c2)cc1 ZINC000013685190 204504550 /nfs/dbraw/zinc/50/45/50/204504550.db2.gz NTSIHCXEXUYLRB-UHFFFAOYSA-N 1 0 378.476 3.322 1 0 GGAFRO [NH3+]CCc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12 ZINC000014975899 204550238 /nfs/dbraw/zinc/55/02/38/204550238.db2.gz PVHIPYYQTNZMGX-UHFFFAOYSA-N 1 0 379.279 3.142 1 0 GGAFRO O=C(c1ccoc1)N(c1ncccn1)C1CC[NH+](CCc2ccccc2)CC1 ZINC000027737509 204861414 /nfs/dbraw/zinc/86/14/14/204861414.db2.gz BEURYHZNGKLEMX-UHFFFAOYSA-N 1 0 376.460 3.424 1 0 GGAFRO O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1C1CC[NH2+]CC1 ZINC000027769048 204861471 /nfs/dbraw/zinc/86/14/71/204861471.db2.gz CUKFQVSUKANUNU-UHFFFAOYSA-N 1 0 398.304 3.385 1 0 GGAFRO O=S(=O)(Cc1ccc(Cl)s1)c1cn([C@H]2CC[NH2+]C2)c2ncccc12 ZINC000028862261 204882556 /nfs/dbraw/zinc/88/25/56/204882556.db2.gz VZQAAXLQPHFJEF-NSHDSACASA-N 1 0 381.910 3.260 1 0 GGAFRO Cc1nc2c3c(c(C(=O)N4CC[NH2+]CC4)cn2c1C)CC[C@@H](c1ccccc1)O3 ZINC000028867255 204882625 /nfs/dbraw/zinc/88/26/25/204882625.db2.gz HPTPVGQQPOAUMI-FQEVSTJZSA-N 1 0 390.487 3.063 1 0 GGAFRO O=S(=O)(c1cn([C@@H]2CCC[NH2+]C2)c2ncccc12)c1ccccc1Cl ZINC000028862293 204883036 /nfs/dbraw/zinc/88/30/36/204883036.db2.gz TXYHQHSGNGSQQE-CYBMUJFWSA-N 1 0 375.881 3.447 1 0 GGAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1cccc(/C=C/I)c1)[NH2+]2 ZINC000036093264 205005623 /nfs/dbraw/zinc/00/56/23/205005623.db2.gz AHEMMEONOCHONP-BEYGDISASA-N 1 0 397.256 3.489 1 0 GGAFRO COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CC[NH2+]CC2)n1C ZINC000036175368 205008512 /nfs/dbraw/zinc/00/85/12/205008512.db2.gz BJPAAUARTYANJL-UHFFFAOYSA-N 1 0 394.450 3.089 1 0 GGAFRO NC(=O)c1cccc(OCC2=CC[C@H](c3cc(F)c(F)c(F)c3)[C@@H]([NH3+])C2)c1 ZINC000036310860 205011894 /nfs/dbraw/zinc/01/18/94/205011894.db2.gz PJUMGRJRHXZNJN-QAPCUYQASA-N 1 0 376.378 3.413 1 0 GGAFRO CC[NH2+]CC(=O)Nc1c(Cc2nccc3ccccc32)ccc(OC)c1OC ZINC000039215530 205040102 /nfs/dbraw/zinc/04/01/02/205040102.db2.gz XEJDIMSSPIPDPJ-UHFFFAOYSA-N 1 0 379.460 3.391 1 0 GGAFRO Cc1ccc(-n2nccn2)c(C[N@@H+]2CCCN(c3ncc4ccccc4n3)CC2)c1 ZINC000040395461 205064320 /nfs/dbraw/zinc/06/43/20/205064320.db2.gz MBKVGBNMRHFEES-UHFFFAOYSA-N 1 0 399.502 3.231 1 0 GGAFRO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCOCC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000040430782 205064752 /nfs/dbraw/zinc/06/47/52/205064752.db2.gz YZEMCBKOBHYVHA-NQBGTIOHSA-N 1 0 377.569 3.062 1 0 GGAFRO [NH3+][C@@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc54)c3c2)C1 ZINC000043207081 205082434 /nfs/dbraw/zinc/08/24/34/205082434.db2.gz OPTAOWZLDMSBKX-OAHLLOKOSA-N 1 0 392.484 3.086 1 0 GGAFRO CC(C)c1ccc(CC(C)(C)[NH2+]C[C@H](O)c2ccc(O)c3c2OCC(=O)N3)cc1 ZINC000045298986 205094275 /nfs/dbraw/zinc/09/42/75/205094275.db2.gz NUVMTNRDBTVIOF-IBGZPJMESA-N 1 0 398.503 3.491 1 0 GGAFRO c1c(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)nnn1C1CC[NH2+]CC1 ZINC000045392543 205096788 /nfs/dbraw/zinc/09/67/88/205096788.db2.gz PKZVLWSMEQTQDY-UHFFFAOYSA-N 1 0 383.459 3.389 1 0 GGAFRO CCC(CC)n1cc2c3c1cccc3[C@H]1C[C@H](C(=O)OCCO)C[N@H+](C)[C@@H]1C2 ZINC000040812819 205072798 /nfs/dbraw/zinc/07/27/98/205072798.db2.gz ZKBHIGHGJUAMPK-LDQXTDLNSA-N 1 0 384.520 3.498 1 0 GGAFRO Cc1nc2ccncc2c(=O)n1-c1ccc(OC2CC[NH+](C3CCC3)CC2)cc1 ZINC000040939342 205075438 /nfs/dbraw/zinc/07/54/38/205075438.db2.gz UEABDGOZLNPBSU-UHFFFAOYSA-N 1 0 390.487 3.485 1 0 GGAFRO Cc1cccc([C@H]2C[NH2+]C[C@@H]2C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)c1 ZINC000049037709 205125013 /nfs/dbraw/zinc/12/50/13/205125013.db2.gz SVBMNLGNCADSMP-SJORKVTESA-N 1 0 381.863 3.432 1 0 GGAFRO CC(C)(C)[NH2+]C[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O ZINC000049034715 205125032 /nfs/dbraw/zinc/12/50/32/205125032.db2.gz LUSQFJUMCWATFQ-KRWDZBQOSA-N 1 0 389.521 3.029 1 0 GGAFRO CCOC[C@]1(C[NH+]2CCCCC2)COc2ccc3c(C)cc(=O)oc3c2C1=O ZINC000049032717 205125037 /nfs/dbraw/zinc/12/50/37/205125037.db2.gz GPUMQWDWNBSHCU-JOCHJYFZSA-N 1 0 385.460 3.185 1 0 GGAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1C[NH2+]C[C@@H]1c1ccc(F)cc1 ZINC000049110543 205125293 /nfs/dbraw/zinc/12/52/93/205125293.db2.gz UEICCWGZYSXNNK-CVEARBPZSA-N 1 0 385.826 3.262 1 0 GGAFRO O=C(c1cc(-c2ccc(Cl)cc2)n(-c2ccc(F)cc2)n1)N1CC[NH2+]CC1 ZINC000049051923 205125532 /nfs/dbraw/zinc/12/55/32/205125532.db2.gz YNIBFQFRPICJDT-UHFFFAOYSA-N 1 0 384.842 3.377 1 0 GGAFRO COc1cccc([C@H]2C[NH2+]C[C@@H]2C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)c1 ZINC000049109306 205126149 /nfs/dbraw/zinc/12/61/49/205126149.db2.gz QGLWCJJKZQZWHR-SJORKVTESA-N 1 0 397.862 3.132 1 0 GGAFRO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1cccc(I)c1)[N@@H+]2C ZINC000056727967 205151947 /nfs/dbraw/zinc/15/19/47/205151947.db2.gz XUBVUMLIQBPHGD-APIJFGDWSA-N 1 0 385.245 3.031 1 0 GGAFRO Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CC[NH2+]CC3)n2)cc1 ZINC000063539886 205186388 /nfs/dbraw/zinc/18/63/88/205186388.db2.gz MGNQNQOSSLCUFP-UHFFFAOYSA-N 1 0 378.411 3.354 1 0 GGAFRO COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC1CC[NH2+]CC1 ZINC000058506646 205176514 /nfs/dbraw/zinc/17/65/14/205176514.db2.gz VOCGADAATAOIOJ-UHFFFAOYSA-N 1 0 395.912 3.313 1 0 GGAFRO CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CC[NH+]2CCCC2)C3=O)cc1 ZINC000059114791 205178644 /nfs/dbraw/zinc/17/86/44/205178644.db2.gz VEGKMRUZYWQMBZ-UHFFFAOYSA-N 1 0 391.515 3.150 1 0 GGAFRO C[NH+](C)CCNC(=O)[C@@]1(C)Cc2c(nccc2-c2cccc(C(F)(F)F)c2)O1 ZINC000061897072 205182729 /nfs/dbraw/zinc/18/27/29/205182729.db2.gz SLEVBLQZPQMSSP-LJQANCHMSA-N 1 0 393.409 3.139 3 0 GGAFRO C[N@@H+]1CC[C@@H](Oc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cc2)C1 ZINC000066251602 205240757 /nfs/dbraw/zinc/24/07/57/205240757.db2.gz UULNBRJDGOKKRC-JOCHJYFZSA-N 1 0 376.456 3.499 1 0 GGAFRO CC(C)c1ccc(S(=O)(=O)n2ccc3cc(CN4CC[NH2+]CC4)ccc32)cc1 ZINC000071295746 205280804 /nfs/dbraw/zinc/28/08/04/205280804.db2.gz ZCLMNAOXIFZSNT-UHFFFAOYSA-N 1 0 397.544 3.407 1 0 GGAFRO C[C@@H]([NH2+][C@H]1CNS(=O)(=O)Oc2ccccc2C1)c1cccc2ccccc21 ZINC000072105901 205303123 /nfs/dbraw/zinc/30/31/23/205303123.db2.gz RZOIVOCJBKPHQW-CRAIPNDOSA-N 1 0 382.485 3.329 1 0 GGAFRO [NH3+]CC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1 ZINC000072110182 205304308 /nfs/dbraw/zinc/30/43/08/205304308.db2.gz GYYCMJYHMMFFNH-UHFFFAOYSA-N 1 0 399.857 3.387 1 0 GGAFRO O=C(NCCC[NH2+]C12CC3CC(CC(C3)C1)C2)c1cc2ccccc2oc1=O ZINC000072115015 205305145 /nfs/dbraw/zinc/30/51/45/205305145.db2.gz HUNNPBOPDZIPEZ-UHFFFAOYSA-N 1 0 380.488 3.471 1 0 GGAFRO [NH3+]CCC(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000082157547 205390186 /nfs/dbraw/zinc/39/01/86/205390186.db2.gz DRURBIDZUOAXJB-NRFANRHFSA-N 1 0 375.472 3.245 1 0 GGAFRO Nc1ncnc2c1c(-c1cc3c(cccc3Cl)[nH]1)nn2CC1CC[NH2+]CC1 ZINC000084669857 205397506 /nfs/dbraw/zinc/39/75/06/205397506.db2.gz FJXWCQDGZRUXDN-UHFFFAOYSA-N 1 0 381.871 3.210 1 0 GGAFRO C[C@@H](c1nc2c3cc(Br)ccc3oc2c(=O)[nH]1)N1CC[NH+](C)CC1 ZINC000084713475 205398881 /nfs/dbraw/zinc/39/88/81/205398881.db2.gz SLRQWILFIQMPFZ-JTQLQIEISA-N 1 0 391.269 3.153 1 0 GGAFRO O=C(Nc1ccccc1Cl)N1CCN(C[C@@H]2CCC[N@@H+](C3CC3)C2)CC1 ZINC000084713577 205399161 /nfs/dbraw/zinc/39/91/61/205399161.db2.gz TWKNCTJLUAFJMA-INIZCTEOSA-N 1 0 376.932 3.364 1 0 GGAFRO C[C@H](c1nc2c3cc(Br)ccc3oc2c(=O)[nH]1)N1CC[NH+](C)CC1 ZINC000084713477 205399290 /nfs/dbraw/zinc/39/92/90/205399290.db2.gz SLRQWILFIQMPFZ-SNVBAGLBSA-N 1 0 391.269 3.153 1 0 GGAFRO CC[N@H+](CCCNC(=O)C[C@H]1Oc2ccc(C)cc2NC1=O)Cc1ccccc1 ZINC000005069924 220824427 /nfs/dbraw/zinc/82/44/27/220824427.db2.gz PDUSSOKKNZJREL-OAQYLSRUSA-N 1 0 395.503 3.113 3 0 GGAFRO O=C(Nc1cccc(Cl)c1N1CC[NH2+]CC1)c1ccc(Br)o1 ZINC000062241832 136156326 /nfs/dbraw/zinc/15/63/26/136156326.db2.gz MRQHYUPABCEKKS-UHFFFAOYSA-N 1 0 384.661 3.357 1 0 GGAFRO CCc1nn(-c2ccccc2)c2cc(N3CCN([C@H]4CC[NH2+]C4)CC3)ccc12 ZINC000072179313 136167479 /nfs/dbraw/zinc/16/74/79/136167479.db2.gz VDYDBNQZHKYZSK-FQEVSTJZSA-N 1 0 375.520 3.072 1 0 GGAFRO Cc1nn(-c2ccccc2)c2cc(N3CCC(N4CC[NH2+]CC4)CC3)ccc12 ZINC000072177197 136167578 /nfs/dbraw/zinc/16/75/78/136167578.db2.gz LFFBXLJPLWVFOQ-UHFFFAOYSA-N 1 0 375.520 3.208 1 0 GGAFRO [NH3+][C@@H]1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccncc2)C1 ZINC000084670256 136175018 /nfs/dbraw/zinc/17/50/18/136175018.db2.gz HPGYBULDKFXBFU-QJISPJEISA-N 1 0 380.473 3.000 1 0 GGAFRO Nc1ncnc2c1[C@@H]1[C@@H]([NH+]3CCCC3)CCCCN1C(=O)N2c1ccccc1 ZINC000103202492 136190887 /nfs/dbraw/zinc/19/08/87/136190887.db2.gz LDTHFEOZWKFNBF-WMZOPIPTSA-N 1 0 378.480 3.322 1 0 GGAFRO Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000169351859 136197254 /nfs/dbraw/zinc/19/72/54/136197254.db2.gz MCMVYBXLHFMQSN-UHFFFAOYSA-N 1 0 376.504 3.201 1 0 GGAFRO Cn1cnc(-c2ccc3c(c2)[C@@H]([NH+]2CCN(C)CC2)Cc2ccccc2S3)n1 ZINC000064540604 222072646 /nfs/dbraw/zinc/07/26/46/222072646.db2.gz VKHDCWQCGOAHKV-IBGZPJMESA-N 1 0 391.544 3.478 1 0 GGAFRO CCCC[C@@]12[C@H]3CC[N@H+]1[C@H]1C[C@@H]2O[C@@]32O/C(=C3/OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12 ZINC000070454848 560048109 /nfs/dbraw/zinc/04/81/09/560048109.db2.gz DTVYAHOULQCSMS-AWXODLJESA-N 1 0 387.476 3.090 1 0 biogenic,in-vitro GGAFRO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@H](C(=O)N[C@@H]3CCC[C@@H]3O)C[N@H+](C)[C@H]1C2 ZINC000000598189 560178325 /nfs/dbraw/zinc/17/83/25/560178325.db2.gz IMSDOBUYDTVEHN-PYDYAWQMSA-N 1 0 395.547 3.212 1 0 in-vitro GGAFRO O=C(/C=C/c1ccccc1)O[C@@H]1CC[N@@H+]2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 ZINC000014487457 560221789 /nfs/dbraw/zinc/22/17/89/560221789.db2.gz PUFYZCKVLOYPHL-RDEAYVQJSA-N 1 0 394.515 3.107 1 0 in-vitro GGAFRO O=C(/C=C\c1ccccc1)O[C@@H]1CC[N@@H+]2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 ZINC000014487459 560221803 /nfs/dbraw/zinc/22/18/03/560221803.db2.gz PUFYZCKVLOYPHL-CPWGXCQKSA-N 1 0 394.515 3.107 1 0 in-vitro GGAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(OCC23CC4CC(CC(C4)C2)C3)c1 ZINC000013740726 581092207 /nfs/dbraw/zinc/09/22/07/581092207.db2.gz RSSJVHOWPFYJAW-UHFFFAOYSA-N 1 0 381.524 3.467 1 0 GGAFRO Cc1cccc(Cl)c1Nc1nc2cc(N3CC[NH2+]CC3)ncc2n2cncc12 ZINC000013582056 581092863 /nfs/dbraw/zinc/09/28/63/581092863.db2.gz UGWSDVWCBLPHKE-UHFFFAOYSA-N 1 0 393.882 3.393 1 0 GGAFRO C[C@@H](c1ccc(-c2cccc(-c3nnco3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000014948246 581095265 /nfs/dbraw/zinc/09/52/65/581095265.db2.gz IQLBIWJJBRDGRO-GKCIPKSASA-N 1 0 394.450 3.405 1 0 GGAFRO [NH3+][C@@H](Cc1ccc(OCc2ccccc2)cc1)[C@H](O)C(=O)OCc1ccccc1 ZINC000000600701 581098522 /nfs/dbraw/zinc/09/85/22/581098522.db2.gz OBQBEAAEAYNFGT-GOTSBHOMSA-N 1 0 391.467 3.240 1 0 GGAFRO COc1ccc(C2=[NH+][C@@H](C)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)cc1 ZINC000034660186 581099363 /nfs/dbraw/zinc/09/93/63/581099363.db2.gz ZOLMUBFKFYQRGY-LBPRGKRZSA-N 1 0 375.432 3.223 1 0 GGAFRO COC(=O)c1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2cccc(Br)c2)cc1 ZINC000045302694 1404094777 /nfs/dbraw/zinc/09/47/77/1404094777.db2.gz OOCOXCZDAWGKBU-SCLBCKFNSA-N 1 0 392.293 3.490 1 0 GGAFRO C[NH2+][C@H]1[C@@H]2CCC[C@]23C[C@]24C[C@H]1C=C[C@@]23[C@@H](O)[C@@H]1C=C[C@H]2C[C@]1(C)C[C@]4(O)C2 ZINC000085547447 291127368 /nfs/dbraw/zinc/12/73/68/291127368.db2.gz FTAZEDHYICELSB-JCJXCTBQSA-N 1 0 381.560 3.425 1 0 biogenic,in-vitro GGAFRO O=c1[nH]c(-c2cccc(C[N@@H+]3CCC[C@@H](Cn4ccnc4)C3)c2)nc2c1CCC2 ZINC000023399070 206251564 /nfs/dbraw/zinc/25/15/64/206251564.db2.gz YGSUCCTWAIHDMN-GOSISDBHSA-N 1 0 389.503 3.034 1 0 GGAFRO COc1ccc(Br)c(CC[N@H+](C)C[C@H](C)O)c1Br ZINC000013407395 206262203 /nfs/dbraw/zinc/26/22/03/206262203.db2.gz FRNQKTWFKZWERX-VIFPVBQESA-N 1 0 381.108 3.075 1 0 GGAFRO COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3[nH+]1)CC2 ZINC000000596947 206291180 /nfs/dbraw/zinc/29/11/80/206291180.db2.gz ANZIISNSHPKVRV-UHFFFAOYSA-N 1 0 395.459 3.414 1 0 in-man GGAFRO O=C(CCC[NH+]1CCCC1)Nc1ccc([C@H]2NC(=O)Cc3ccccc32)cc1 ZINC000033823700 206303697 /nfs/dbraw/zinc/30/36/97/206303697.db2.gz XAOKDTXQXNZCQV-HSZRJFAPSA-N 1 0 377.488 3.263 1 0 GGAFRO Ic1ccccc1O[C@H](c1ccccc1)[C@@H]1C[NH2+]CCO1 ZINC000028881901 206303702 /nfs/dbraw/zinc/30/37/02/206303702.db2.gz BHMLFPOTZYRDKA-DLBZAZTESA-N 1 0 395.240 3.400 1 0 in-vivo GGAFRO COc1cccc(N2CC[NH+](CCc3oc(=O)[nH]c3-c3ccc(F)cc3)CC2)c1 ZINC000026296824 206302271 /nfs/dbraw/zinc/30/22/71/206302271.db2.gz RIIVIEVJSDUAFA-UHFFFAOYSA-N 1 0 397.450 3.147 1 0 GGAFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(I)cc1)[N@@H+]2C ZINC000000598412 206307620 /nfs/dbraw/zinc/30/76/20/206307620.db2.gz SIIICDNNMDMWCI-BYNSBNAKSA-N 1 0 385.245 3.031 1 0 GGAFRO CC[NH+]1CCN(c2ccc(Nc3ccnc4ccc5nn(C)nc5c43)cc2)CC1 ZINC000001629889 206386522 /nfs/dbraw/zinc/38/65/22/206386522.db2.gz LJZKRWIGXALBSZ-UHFFFAOYSA-N 1 0 387.491 3.402 1 0 GGAFRO COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1[C@@H]([NH+](C)C)CC2 ZINC000001598896 206387478 /nfs/dbraw/zinc/38/74/78/206387478.db2.gz GJTQQICMBRTGJT-INIZCTEOSA-N 1 0 385.460 3.297 1 0 GGAFRO CN(C)C(=O)c1ccc(-c2nc3ccccc3c(NC3CC[NH2+]CC3)n2)cc1 ZINC000004239277 206508780 /nfs/dbraw/zinc/50/87/80/206508780.db2.gz WUWPYCMVMNTIOK-UHFFFAOYSA-N 1 0 375.476 3.163 1 0 GGAFRO [NH3+]CCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn21 ZINC000013672445 206986653 /nfs/dbraw/zinc/98/66/53/206986653.db2.gz LZNPOWSAOJXPIZ-UHFFFAOYSA-N 1 0 384.827 3.258 1 0 GGAFRO O[C@H](Cc1ccc(Br)cc1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000013824017 207000940 /nfs/dbraw/zinc/00/09/40/207000940.db2.gz LLFKSJJIEKGMLU-LJQANCHMSA-N 1 0 375.310 3.175 1 0 GGAFRO CCOC(=O)C[C@H]1CCc2cc(NC(=O)c3ccc(C(N)=[NH2+])cc3)ccc2C1 ZINC000013914797 207004564 /nfs/dbraw/zinc/00/45/64/207004564.db2.gz DXZOOERHROKAKU-AWEZNQCLSA-N 1 0 379.460 3.281 1 0 GGAFRO Cc1ccc(S(=O)(=O)N2C[C@H]([NH3+])[C@@H](c3ccc(Cl)cc3Cl)C2)cc1 ZINC000014958659 207034136 /nfs/dbraw/zinc/03/41/36/207034136.db2.gz XFWVFJXNYYSICX-WBVHZDCISA-N 1 0 385.316 3.417 1 0 GGAFRO COCC[NH+]=C1N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1Cc1ccccc1 ZINC000015937383 207068289 /nfs/dbraw/zinc/06/82/89/207068289.db2.gz TWMPZOWZKCRRGF-NRFANRHFSA-N 1 0 393.487 3.283 3 0 GGAFRO CC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CC[NH+](C2CCCC2)CC1 ZINC000019446039 207121789 /nfs/dbraw/zinc/12/17/89/207121789.db2.gz RXMIHCPPBJJSCO-FQEVSTJZSA-N 1 0 386.519 3.118 3 0 GGAFRO CC(C)[C@H](c1nnnn1Cc1ccc(F)cc1)N1CC[NH+](C2CCCC2)CC1 ZINC000019446037 207122084 /nfs/dbraw/zinc/12/20/84/207122084.db2.gz RXMIHCPPBJJSCO-HXUWFJFHSA-N 1 0 386.519 3.118 3 0 GGAFRO CCC[NH+]1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2cccs2)CC1 ZINC000020492416 207198848 /nfs/dbraw/zinc/19/88/48/207198848.db2.gz WLDVXGQQLZAQFT-WOJBJXKFSA-N 1 0 397.544 3.213 1 0 GGAFRO OC1(c2ccc3c(c2)OCO3)CCC([NH+]2CCN(Cc3ccccc3)CC2)CC1 ZINC000022442535 207254274 /nfs/dbraw/zinc/25/42/74/207254274.db2.gz QWOWPFGONZKUAH-UHFFFAOYSA-N 1 0 394.515 3.363 1 0 GGAFRO CC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000025977954 207307832 /nfs/dbraw/zinc/30/78/32/207307832.db2.gz WVGAOPSZYMBUJB-HNNXBMFYSA-N 1 0 390.505 3.331 1 0 GGAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@@H]1C[NH+]1CCCC1 ZINC000026282229 207311670 /nfs/dbraw/zinc/31/16/70/207311670.db2.gz KVJYPMVFNCXSTH-KRWDZBQOSA-N 1 0 393.318 3.412 1 0 GGAFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1cccc(I)c1)[N@@H+]2C ZINC000026259313 207311691 /nfs/dbraw/zinc/31/16/91/207311691.db2.gz XUBVUMLIQBPHGD-GBJTYRQASA-N 1 0 385.245 3.031 1 0 GGAFRO COc1ccc(OC)c([C@H]2COC[C@@]3(C2)OCC[NH2+][C@H]3c2ccc(F)cc2)c1 ZINC000026507384 207314476 /nfs/dbraw/zinc/31/44/76/207314476.db2.gz MQBYITUBYNOORJ-URZJWIJPSA-N 1 0 387.451 3.447 1 0 GGAFRO O=C1NC(=O)C(c2cccc3ccoc32)=C1c1cn2c3c1cccc3C[NH2+]CC2 ZINC000028132794 207334996 /nfs/dbraw/zinc/33/49/96/207334996.db2.gz KQPIZIMTVIHVTG-UHFFFAOYSA-N 1 0 383.407 3.058 1 0 GGAFRO COc1cc2oc(=O)c3c(c2cc1OC)CCN(C[C@H](C)[NH+]1CCCCC1)C3 ZINC000027732776 207330382 /nfs/dbraw/zinc/33/03/82/207330382.db2.gz RATSJDJJDNKGJV-HNNXBMFYSA-N 1 0 386.492 3.043 1 0 GGAFRO Cc1nonc1C(=O)N1CC[C@H](C2CC[NH+](Cc3cccc(F)c3F)CC2)C1 ZINC000012762255 207330453 /nfs/dbraw/zinc/33/04/53/207330453.db2.gz OKWFYHYFHLLECE-HNNXBMFYSA-N 1 0 390.434 3.031 1 0 GGAFRO O=C1COC2(CC[NH+](CCc3c[nH]c4ccccc34)CC2)[C@@H](c2ccccc2)N1 ZINC000027899425 207331944 /nfs/dbraw/zinc/33/19/44/207331944.db2.gz WIIUOCVJCVDAMU-HSZRJFAPSA-N 1 0 389.499 3.433 1 0 GGAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(/C=C\I)cc1)[NH2+]2 ZINC000028012025 207333609 /nfs/dbraw/zinc/33/36/09/207333609.db2.gz GZWPHROGQGOESZ-WJAVLHKVSA-N 1 0 397.256 3.489 1 0 GGAFRO c1ccc(C[N@@H+]2CC[C@@H]3CN(c4ncnc5oc(-c6ccncc6)nc54)C[C@H]32)cc1 ZINC000028095986 207334238 /nfs/dbraw/zinc/33/42/38/207334238.db2.gz ZRQSQJJJAAWHOY-RTBURBONSA-N 1 0 398.470 3.391 1 0 GGAFRO COc1cc2nc3c(c4c2c(c1OC)NCC4)Cc1cc(OCC[NH3+])ccc1-3 ZINC000027190554 207324577 /nfs/dbraw/zinc/32/45/77/207324577.db2.gz RMQMFGRGLGOQJQ-UHFFFAOYSA-N 1 0 377.444 3.129 1 0 GGAFRO C[NH+](C)[C@H]1CCN(c2ccc(NC(=O)c3ccc(N4CCCCC4)nc3)cc2)C1 ZINC000028124216 207334917 /nfs/dbraw/zinc/33/49/17/207334917.db2.gz YOKINRLTTWCELM-NRFANRHFSA-N 1 0 393.535 3.465 1 0 GGAFRO CCCC[C@H]1CO[C@]23C=C[C@@]4(C[C@H]12)[C@H]1Cc2ccc(O)c5c2[C@@]4(CC[NH2+]1)[C@H]3O5 ZINC000027563555 207327264 /nfs/dbraw/zinc/32/72/64/207327264.db2.gz SDVWBEMVMAHIKI-MVJVGAHYSA-N 1 0 379.500 3.461 1 0 GGAFRO COC(=O)CN1c2ccccc2C2(CC[NH+]([C@@H](C)c3ccccc3)CC2)C1=O ZINC000028528481 207343936 /nfs/dbraw/zinc/34/39/36/207343936.db2.gz HAQCWNMMTOKDIL-KRWDZBQOSA-N 1 0 378.472 3.301 1 0 GGAFRO CC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@@H]([NH3+])CCSC ZINC000028757174 207347861 /nfs/dbraw/zinc/34/78/61/207347861.db2.gz FKRBSIPVULUMDG-SAJDGTNDSA-N 1 0 376.566 3.304 1 0 GGAFRO CCOC(=O)C1=C(O)C[C@]23CC[N@H+](CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@@H]3C1 ZINC000028109651 207335399 /nfs/dbraw/zinc/33/53/99/207335399.db2.gz ZQVXNRZJCUAGKU-LOCCHRAXSA-N 1 0 397.515 3.219 1 0 GGAFRO O=S(=O)(c1c[nH]c2c1cccc2N1CC[NH2+]CC1)c1cccc(Cl)c1 ZINC000028526585 207343467 /nfs/dbraw/zinc/34/34/67/207343467.db2.gz ROLMXIQSKFYWJD-UHFFFAOYSA-N 1 0 375.881 3.064 1 0 GGAFRO COC(=O)CN1c2ccccc2C2(CC[NH+](Cc3ccc(Cl)cc3)CC2)C1=O ZINC000028528489 207343510 /nfs/dbraw/zinc/34/35/10/207343510.db2.gz OPEWYHQKYXJQHX-UHFFFAOYSA-N 1 0 398.890 3.393 1 0 GGAFRO COc1cc2ncnc(N3CC[NH+](CCc4ccccc4)CC3)c2cc1OC ZINC000028824573 207349389 /nfs/dbraw/zinc/34/93/89/207349389.db2.gz MHSOOWVQWCZXBA-UHFFFAOYSA-N 1 0 378.476 3.012 1 0 GGAFRO O=S(=O)(c1cn([C@H]2CCC[NH2+]C2)c2ncccc12)c1ccc(Cl)cc1 ZINC000028862303 207349671 /nfs/dbraw/zinc/34/96/71/207349671.db2.gz KPALTMJMYGUHON-AWEZNQCLSA-N 1 0 375.881 3.447 1 0 GGAFRO O=S(=O)(c1cn([C@H]2CCC[NH2+]C2)c2ncccc12)c1cccc(Cl)c1 ZINC000028862299 207350179 /nfs/dbraw/zinc/35/01/79/207350179.db2.gz ASKBSODPKRADGV-AWEZNQCLSA-N 1 0 375.881 3.447 1 0 GGAFRO COc1ccc(-c2nc(C(N)=O)c(C[NH+](C)C)o2)c2ccc(C(F)(F)F)nc12 ZINC000028950206 207350669 /nfs/dbraw/zinc/35/06/69/207350669.db2.gz VDQGXENZTWONTA-UHFFFAOYSA-N 1 0 394.353 3.078 1 0 GGAFRO Cc1ccc(C2(O)CC[NH+]([C@H](C)[C@H](O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1 ZINC000028952104 207351715 /nfs/dbraw/zinc/35/17/15/207351715.db2.gz DSRUIFDXWAYHHS-HXOBKFHXSA-N 1 0 394.515 3.285 1 0 GGAFRO Cn1ncc2c1C[C@H](C[NH+]1CCC(c3noc4cc(F)ccc43)CC1)CC2=O ZINC000028948412 207351858 /nfs/dbraw/zinc/35/18/58/207351858.db2.gz PFRKPUIPKBLDOK-ZDUSSCGKSA-N 1 0 382.439 3.325 1 0 GGAFRO Cc1ccc(C2(O)CC[NH+]([C@@H](C)[C@@H](O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1 ZINC000028952098 207351969 /nfs/dbraw/zinc/35/19/69/207351969.db2.gz DSRUIFDXWAYHHS-GAJHUEQPSA-N 1 0 394.515 3.285 1 0 GGAFRO Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CC[N@H+](Cc2cccc3[nH]ccc32)C1 ZINC000028959586 207352437 /nfs/dbraw/zinc/35/24/37/207352437.db2.gz DKNIFVZWIFYROA-QGZVFWFLSA-N 1 0 387.480 3.168 1 0 GGAFRO O=C(Cc1csc2ccc(Cl)cc12)N1CCOC[C@H]1C[NH+]1CCCC1 ZINC000029043176 207354369 /nfs/dbraw/zinc/35/43/69/207354369.db2.gz NMDOKBYNDWZGJE-MRXNPFEDSA-N 1 0 378.925 3.420 1 0 GGAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N@@H+]2Cc1ccccc1 ZINC000029224261 207357674 /nfs/dbraw/zinc/35/76/74/207357674.db2.gz XYKATAPFAYNVFX-IVAOSVALSA-N 1 0 379.456 3.438 1 0 GGAFRO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N@@H+]2Cc1ccccc1 ZINC000029224256 207358011 /nfs/dbraw/zinc/35/80/11/207358011.db2.gz XYKATAPFAYNVFX-ANULTFPQSA-N 1 0 379.456 3.438 1 0 GGAFRO Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@]4(CC2)C[N@@H+](CCc2ccccc2)CC[C@]314 ZINC000029315065 207360086 /nfs/dbraw/zinc/36/00/86/207360086.db2.gz WLSQQOZOVMNIED-OXCBMLQPSA-N 1 0 389.495 3.203 1 0 GGAFRO CCOc1c2ccoc2c(OC)c(OCC[NH+]2CCCCC2)c1NC(=O)NC ZINC000029407508 207362358 /nfs/dbraw/zinc/36/23/58/207362358.db2.gz ZVUOTSRVXROQMX-UHFFFAOYSA-N 1 0 391.468 3.456 1 0 GGAFRO C[N@@H+]1C[C@@H](C(=O)OCCO)C[C@H]2c3cccc4c3c(cn4C3CCCC3)C[C@@H]21 ZINC000029482936 207362495 /nfs/dbraw/zinc/36/24/95/207362495.db2.gz UGSVTHLCYAINLK-LRQRDZAKSA-N 1 0 382.504 3.252 1 0 GGAFRO COCCn1cc2[nH]c(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c-2c1=O ZINC000034804421 207474859 /nfs/dbraw/zinc/47/48/59/207474859.db2.gz LKKWOSVPEMTNNP-UHFFFAOYSA-N 1 0 380.275 3.425 1 0 in-vitro GGAFRO O=S(=O)(N[C@H]1[C@@H]2CC[C@@]1(C1=[NH+]CCN1)CCCC2)c1ccc(Cl)s1 ZINC000040614184 207601413 /nfs/dbraw/zinc/60/14/13/207601413.db2.gz OLLQXCBDIMYQRB-PJODQICGSA-N 1 0 387.958 3.021 1 0 GGAFRO CC(C)([NH3+])CNC(=O)CC1CCC2(CC1)OCC1(O2)C2CC3CC(C2)CC1C3 ZINC000040933271 207614886 /nfs/dbraw/zinc/61/48/86/207614886.db2.gz BCIQCMGKKJSYLC-UHFFFAOYSA-N 1 0 390.568 3.358 1 0 GGAFRO [NH3+]CCNC(=O)c1cc2c3ccccc3[nH]c2c(C(=O)c2c[nH]c3ccccc23)n1 ZINC000073141052 208032555 /nfs/dbraw/zinc/03/25/55/208032555.db2.gz JVPBBUDMPAAJHH-UHFFFAOYSA-N 1 0 397.438 3.117 1 0 GGAFRO O=S(=O)(NCCC[N@@H+]1CC[C@H]2CCCC[C@@H]2C1)c1ccc2ncccc2c1 ZINC000073169105 208033947 /nfs/dbraw/zinc/03/39/47/208033947.db2.gz UFCRUQMUSOIQNF-IEBWSBKVSA-N 1 0 387.549 3.415 1 0 GGAFRO CC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2C[NH2+]CC[C@@H]32)c1F ZINC000073197149 208034594 /nfs/dbraw/zinc/03/45/94/208034594.db2.gz ZGQZTGDPCIETLK-YJBOKZPZSA-N 1 0 391.464 3.284 1 0 GGAFRO O=S(=O)(c1ccc2c(c1)O[C@H]1C[NH2+]CC[C@@H]21)c1cccc(C(F)(F)F)c1 ZINC000073197139 208034827 /nfs/dbraw/zinc/03/48/27/208034827.db2.gz ZLSALLWKSRFPSH-RDJZCZTQSA-N 1 0 383.391 3.376 1 0 GGAFRO CC(C)Oc1cc(F)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2C[NH2+]CC[C@@H]32)c1 ZINC000073197148 208034942 /nfs/dbraw/zinc/03/49/42/208034942.db2.gz FQFPCYRWMBHEII-ICSRJNTNSA-N 1 0 391.464 3.284 1 0 GGAFRO CCOC(=O)N1[C@@H]2CC[C@H]1CC([N@@H+]1CCC[C@H](NC(=O)c3ccccc3)C1)C2 ZINC000084615471 208093181 /nfs/dbraw/zinc/09/31/81/208093181.db2.gz OHFJWWZZUQRDMV-GURQWTFNSA-N 1 0 385.508 3.033 1 0 GGAFRO COc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1 ZINC000084668816 208094987 /nfs/dbraw/zinc/09/49/87/208094987.db2.gz MBHHJCMRPHUOAD-UHFFFAOYSA-N 1 0 388.475 3.237 1 0 in-vitro GGAFRO Cc1c2oc(-c3cc(-c4cnn(C5CC[NH2+]CC5)c4)cnc3N)nc2ccc1O ZINC000084652939 208096884 /nfs/dbraw/zinc/09/68/84/208096884.db2.gz FIRJXFZIOPYNKD-UHFFFAOYSA-N 1 0 390.447 3.274 1 0 GGAFRO CC(=O)N1C[C@@H]2C[N@@H+](Cc3ccc(Oc4nc5ncccc5s4)cc3)C[C@@H]2C1 ZINC000095558933 208232885 /nfs/dbraw/zinc/23/28/85/208232885.db2.gz MWUSGACKQRXZRZ-CALCHBBNSA-N 1 0 394.500 3.394 1 0 GGAFRO Cc1ccc2cc3c(nc2c1)C[C@]12CC[N@@H+](C)[C@H](Cc4ccc(O)cc41)[C@]2(O)C3 ZINC000095560043 208233396 /nfs/dbraw/zinc/23/33/96/208233396.db2.gz SWAFWAITMOEAAO-UBFVSLLYSA-N 1 0 386.495 3.277 1 0 GGAFRO Cc1nc2ccc(C[N@@H+]3CC[C@@H](O)C3)cc2n2c1nnc2-c1ccccc1Cl ZINC000095594434 208235530 /nfs/dbraw/zinc/23/55/30/208235530.db2.gz JLLMMQQXVRIGOZ-OAHLLOKOSA-N 1 0 393.878 3.473 1 0 GGAFRO C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCCOC(=[NH2+])N1 ZINC000096929125 208329862 /nfs/dbraw/zinc/32/98/62/208329862.db2.gz VSJNYKGDHZATGL-SFHVURJKSA-N 1 0 376.819 3.467 1 0 GGAFRO O=C1C[C@@H](c2ccccc2Cl)C(=O)N1CN1CC[NH+](C2CCCCC2)CC1 ZINC000096938147 208330834 /nfs/dbraw/zinc/33/08/34/208330834.db2.gz YOOGAVVUCLDXFF-SFHVURJKSA-N 1 0 389.927 3.090 1 0 GGAFRO C[NH+]1CCC(Oc2ccc3ncc(-c4cnn(-c5ccc(F)cc5)c4)n3n2)CC1 ZINC000096937445 208330903 /nfs/dbraw/zinc/33/09/03/208330903.db2.gz JRSLWKGUIMBYLK-UHFFFAOYSA-N 1 0 392.438 3.194 1 0 GGAFRO O=C1C[C@@H](c2ccc(Cl)cc2)C(=O)N1CN1CC[NH+](C2CCCCC2)CC1 ZINC000096938044 208331411 /nfs/dbraw/zinc/33/14/11/208331411.db2.gz FNYZYFXWQGESPJ-IBGZPJMESA-N 1 0 389.927 3.090 1 0 GGAFRO C[NH+]1CCC(Nc2ccc3ncc(-c4cnn(-c5ccccc5F)c4)n3n2)CC1 ZINC000096937459 208332284 /nfs/dbraw/zinc/33/22/84/208332284.db2.gz CWVVEXBUSGZVAJ-UHFFFAOYSA-N 1 0 391.454 3.227 1 0 GGAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cc(OC)c(OC)cc2OC)C1C(=O)OC ZINC000100025617 208369788 /nfs/dbraw/zinc/36/97/88/208369788.db2.gz WTOFAUPWSLHFFZ-UGDGIKRESA-N 1 0 391.420 3.134 1 0 GGAFRO COC(=O)C[C@@H]1c2ccccc2[NH+]=C(N2CCN(C)CC2)N1C1CCCCC1 ZINC000100881655 208382376 /nfs/dbraw/zinc/38/23/76/208382376.db2.gz QTBHIJCMIXWSGR-HXUWFJFHSA-N 1 0 384.524 3.174 1 0 GGAFRO Cc1cnc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc1N(C)C ZINC000101101843 208388426 /nfs/dbraw/zinc/38/84/26/208388426.db2.gz RUWDCXXLJIBDAO-SHTZXODSSA-N 1 0 389.450 3.282 1 0 GGAFRO CC(C)[N@H+](C)[C@H]1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000101468080 208393576 /nfs/dbraw/zinc/39/35/76/208393576.db2.gz CYGPYQOZKURPPY-QAQDUYKDSA-N 1 0 399.457 3.203 1 0 GGAFRO O=C(Cn1[nH+]cc2c3ccccc3nc-2c1O)NCCc1ccc(Cl)cc1 ZINC000101779980 208399388 /nfs/dbraw/zinc/39/93/88/208399388.db2.gz ZSNKCHUIUOYIMD-UHFFFAOYSA-N 1 0 380.835 3.254 1 0 GGAFRO COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CC[NH+]1CCCCC1 ZINC000007991820 221022378 /nfs/dbraw/zinc/02/23/78/221022378.db2.gz ZLRYXTFYVGLOAA-UHFFFAOYSA-N 1 0 394.523 3.346 1 0 GGAFRO O[C@@H]1CN(C2CCN(c3ccccc3F)CC2)CC[C@H]1[NH+]1CCCCCC1 ZINC000015063003 221328095 /nfs/dbraw/zinc/32/80/95/221328095.db2.gz IVKABQZXCHQZMT-FGZHOGPDSA-N 1 0 375.532 3.106 1 0 GGAFRO CNc1nc(C)c(-c2nc(Nc3cccc(N4CC[NH2+]CC4)c3)ncc2F)s1 ZINC000095602927 136182458 /nfs/dbraw/zinc/18/24/58/136182458.db2.gz CKIFWVSQRJHDKI-UHFFFAOYSA-N 1 0 399.499 3.243 1 0 GGAFRO Cc1ccc(-c2nc(N3CCOCC3)nc3c2CCN3c2cc[nH+]cc2)cc1O ZINC000095596722 136182563 /nfs/dbraw/zinc/18/25/63/136182563.db2.gz DINKEYIGNSGRDF-UHFFFAOYSA-N 1 0 389.459 3.083 1 0 GGAFRO CS(=O)(=O)CCCOc1ccc2c(c1)CCC1(CC[NH+](C3CCC3)CC1)O2 ZINC000073224060 222269119 /nfs/dbraw/zinc/26/91/19/222269119.db2.gz QEWJHGKQGHFKCH-UHFFFAOYSA-N 1 0 393.549 3.212 1 0 GGAFRO Nc1ccc(-c2cnc3nc(N4CCC([NH+]5CCCCC5)CC4)oc3c2)cn1 ZINC000073295760 222269765 /nfs/dbraw/zinc/26/97/65/222269765.db2.gz ILZOXOXMCMRNKB-UHFFFAOYSA-N 1 0 378.480 3.322 1 0 GGAFRO Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(OCC[NH+](C)C)nc2n1 ZINC000073294401 222269771 /nfs/dbraw/zinc/26/97/71/222269771.db2.gz LZLBSAIMYJZMMV-UHFFFAOYSA-N 1 0 380.374 3.136 1 0 GGAFRO COC(=O)[C@@H]1[C@H]2C[C@@H](C)[C@@H](C[C@@H]1c1ccc(I)cc1)[N@@H+]2C ZINC000073388459 222271563 /nfs/dbraw/zinc/27/15/63/222271563.db2.gz PXEXIRDRUZCRAL-YBUXEROVSA-N 1 0 399.272 3.277 1 0 GGAFRO CNc1nc(C)c(-c2ccnc(Nc3cccc(N4CCC[NH2+]CC4)c3)n2)s1 ZINC000095603580 222359551 /nfs/dbraw/zinc/35/95/51/222359551.db2.gz BTDMLZGYAGONHW-UHFFFAOYSA-N 1 0 395.536 3.494 1 0 GGAFRO CC(=O)N1CCCC[N@H+]2[C@@H](C1)[C@@H](c1ccc(-c3cccc(C)c3)cc1)[C@H]2CO ZINC000095874589 222361345 /nfs/dbraw/zinc/36/13/45/222361345.db2.gz DMSQNCBXUTXOTC-RBZQAINGSA-N 1 0 378.516 3.433 1 0 GGAFRO CC1(C)[C@@H]2CC[C@@]1([C@@H](O)C[NH+]1CCN(c3ccc(Cl)cc3)CC1)C(=O)C2 ZINC000169333729 535037952 /nfs/dbraw/zinc/03/79/52/535037952.db2.gz UAJORIAKSVSWGD-JJXUHFIVSA-N 1 0 376.928 3.218 1 0 GGAFRO COc1cc2c(cc1OC)[C@H]1O[C@H](OC)c3c4c(ccc3[C@@H]1[NH2+]CC2)OCO4 ZINC000015257540 571737834 /nfs/dbraw/zinc/73/78/34/571737834.db2.gz JEUAVYPZVKRQOZ-ZVDOUQERSA-N 1 0 385.416 3.036 1 0 endogenous,in-man GGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2ccsc2)CC1 ZINC000013526351 581096245 /nfs/dbraw/zinc/09/62/45/581096245.db2.gz APNJSCJYYJPREB-CMDGGOBGSA-N 1 0 399.560 3.489 1 0 GGAFRO COc1ccccc1N1CC[NH+](CCCCN2CCc3ccccc3C2=O)CC1 ZINC000040918922 581096253 /nfs/dbraw/zinc/09/62/53/581096253.db2.gz UIFXLMHCLOJOQC-UHFFFAOYSA-N 1 0 393.531 3.296 1 0 GGAFRO COC(=O)c1ccc(C[C@H](C)[NH2+]C[C@H](O)c2cccc(Br)c2)cc1 ZINC000045302692 1404094958 /nfs/dbraw/zinc/09/49/58/1404094958.db2.gz OOCOXCZDAWGKBU-UGSOOPFHSA-N 1 0 392.293 3.490 1 0 GGAFRO COC(=O)c1ccc(C[C@@H](C)[NH2+]C[C@@H](O)c2cccc(Br)c2)cc1 ZINC000045302695 1404095007 /nfs/dbraw/zinc/09/50/07/1404095007.db2.gz OOCOXCZDAWGKBU-FZKQIMNGSA-N 1 0 392.293 3.490 1 0 GGAFRO CCOC(=O)c1c(CN2CC[NH2+]CC2)nc2ccccc2c1-c1ccccc1 ZINC000019365811 210245021 /nfs/dbraw/zinc/24/50/21/210245021.db2.gz AAMDJJYQUDCDDC-UHFFFAOYSA-N 1 0 375.472 3.484 1 0 GGAFRO Oc1cc(O)c(-c2n[nH]cc2N2CC[NH+](Cc3ccccc3)CC2)cc1Cl ZINC000014974799 210138406 /nfs/dbraw/zinc/13/84/06/210138406.db2.gz UTZZWINLZZXVCG-UHFFFAOYSA-N 1 0 384.867 3.464 1 0 GGAFRO [NH3+]CCc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12 ZINC000014975939 210138514 /nfs/dbraw/zinc/13/85/14/210138514.db2.gz HZYPTAOCUMMUQM-UHFFFAOYSA-N 1 0 385.308 3.204 1 0 GGAFRO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@@H](C)O)C[N@@H+](C)[C@@H]1C2 ZINC000014952184 210132274 /nfs/dbraw/zinc/13/22/74/210132274.db2.gz JQYLIGHHVGCTPR-OAPZCEPQSA-N 1 0 384.520 3.495 1 0 GGAFRO c1ccc2c(c1)OC[C@H](C[NH2+]CC1CCN(c3cccc4c3OCC4)CC1)O2 ZINC000013799907 210092741 /nfs/dbraw/zinc/09/27/41/210092741.db2.gz CKEHNJZQODAPNT-IBGZPJMESA-N 1 0 380.488 3.268 1 0 GGAFRO COc1ccc2c(c1)[C@H](CC[NH+]1CCN(c3cccc4c3OCCO4)CC1)C2 ZINC000013743687 210088870 /nfs/dbraw/zinc/08/88/70/210088870.db2.gz KGQHJNSZDKNEFS-GOSISDBHSA-N 1 0 380.488 3.318 1 0 GGAFRO O=C1NCN(c2ccccc2)C12CC[NH+](Cc1ccn(-c3ccccc3)c1)CC2 ZINC000013744959 210087453 /nfs/dbraw/zinc/08/74/53/210087453.db2.gz DZHKYKKLIHHVIU-UHFFFAOYSA-N 1 0 386.499 3.406 1 0 GGAFRO CCC[N@H+](CCN1C(=O)c2ccccc2C1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737044 210085799 /nfs/dbraw/zinc/08/57/99/210085799.db2.gz IWAURPBNJCOTMU-INIZCTEOSA-N 1 0 394.471 3.007 1 0 GGAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@@H](O)Cc1ccccc1 ZINC000013679959 210078674 /nfs/dbraw/zinc/07/86/74/210078674.db2.gz UKYQQDBFPUUGLN-QHCPKHFHSA-N 1 0 392.543 3.076 1 0 GGAFRO CCOCc1n(C)cc[n+]1C[C@H]1CC(c2ccccc2)(c2ccccc2)C(=O)O1 ZINC000013651157 210076561 /nfs/dbraw/zinc/07/65/61/210076561.db2.gz UIFFEJMYSUMSAG-OAQYLSRUSA-N 1 0 391.491 3.151 1 0 GGAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1CC(C)C ZINC000013609667 210071974 /nfs/dbraw/zinc/07/19/74/210071974.db2.gz VYQIXYPMVDCINA-FQEVSTJZSA-N 1 0 395.478 3.481 1 0 GGAFRO CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCC[NH3+] ZINC000013587109 210071347 /nfs/dbraw/zinc/07/13/47/210071347.db2.gz HMTHRCVPIDPOKE-FQEVSTJZSA-N 1 0 391.556 3.025 1 0 GGAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2CC1(Cc2ccccc2C1)C(=O)[C@@H]3O5 ZINC000013555473 210066689 /nfs/dbraw/zinc/06/66/89/210066689.db2.gz RTJUCZCOZIOVDY-PJCFOSJUSA-N 1 0 387.479 3.025 1 0 GGAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2CC1(Cc2ccccc2C1)C(=O)[C@@H]3O5 ZINC000013555470 210067214 /nfs/dbraw/zinc/06/72/14/210067214.db2.gz RTJUCZCOZIOVDY-NDOYXKHWSA-N 1 0 387.479 3.025 1 0 GGAFRO O[C@@H]1c2cc3c(cc2C[C@H]1[NH+]1CCC(c2cccc4c2OCCO4)CC1)OCO3 ZINC000013471808 210063503 /nfs/dbraw/zinc/06/35/03/210063503.db2.gz YBMCLZFSNBQZAE-XMSQKQJNSA-N 1 0 395.455 3.024 1 0 GGAFRO CC[NH2+]C[C@H]1[C@H]2C=C[C@@H]3N([C@H]2[C@@H](c2ccc(C=O)cc2)C2CCCCC2)[C@@]31O ZINC000085547854 291126513 /nfs/dbraw/zinc/12/65/13/291126513.db2.gz PZVOQJJAHWFYHS-LHOMVFKOSA-N 1 0 380.532 3.330 1 0 biogenic,in-vitro GGAFRO CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@H]2C[C@@H]([C@@H]3C[C@@H](C)C(=O)O3)[N@@H+]3CCCC[C@H]1[C@H]23 ZINC000085541406 291126928 /nfs/dbraw/zinc/12/69/28/291126928.db2.gz GYOGHROCTSEKDY-GZDZJECISA-N 1 0 375.509 3.015 1 0 biogenic,in-vitro GGAFRO CC[C@H]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@H]2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)[N@@H+]3CCCC[C@@H]1[C@@H]23 ZINC000070454827 291126932 /nfs/dbraw/zinc/12/69/32/291126932.db2.gz GYOGHROCTSEKDY-SNKOWYFYSA-N 1 0 375.509 3.015 1 0 biogenic,in-vitro GGAFRO CC[C@H](O)[C@@H]1CCC[C@H]2[C@@H]3C(=CCC[N@H+]12)O/C(=C1/OC(=O)C(C)=C1OC)[C@H]3C ZINC000070454847 291126934 /nfs/dbraw/zinc/12/69/34/291126934.db2.gz KLADGQYNEYECIT-GZDWRNJESA-N 1 0 389.492 3.239 1 0 biogenic,in-vitro GGAFRO CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@H]2C[C@H]([C@H]3C[C@@H](C)C(=O)O3)[N@@H+]3CCCC[C@@H]1[C@H]23 ZINC000085510104 291126948 /nfs/dbraw/zinc/12/69/48/291126948.db2.gz GYOGHROCTSEKDY-UHQCMWMJSA-N 1 0 375.509 3.015 1 0 biogenic,in-vitro GGAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2c(c3ccccc3[nH]c2=O)n1C ZINC000004930674 209547951 /nfs/dbraw/zinc/54/79/51/209547951.db2.gz NFVVUWPGKBLSKU-MRXNPFEDSA-N 1 0 394.519 3.404 3 0 GGAFRO COC(=O)c1cc2c(ccc3c2O[C@@H](C[NH2+]CCCc2ccccc2)CO3)[nH]1 ZINC000001554870 209332390 /nfs/dbraw/zinc/33/23/90/209332390.db2.gz NBCYJDUUVPJJKY-INIZCTEOSA-N 1 0 380.444 3.317 1 0 GGAFRO CCOc1ccc(Br)c(OCC)c1C(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000002021785 209344070 /nfs/dbraw/zinc/34/40/70/209344070.db2.gz COUNHWNBSLLUAL-CYBMUJFWSA-N 1 0 399.329 3.461 1 0 GGAFRO C[NH+](C)CCn1c2ccc(C(F)(F)F)cc2nc1Cn1nc2ccccc2n1 ZINC000001656591 209334890 /nfs/dbraw/zinc/33/48/90/209334890.db2.gz CHDHEQVOFUWVJH-UHFFFAOYSA-N 1 0 388.397 3.410 1 0 GGAFRO C[NH+](C)CCCOC(=O)[C@@](O)(Cc1ccccc1)c1cccc2c1OC(C)(C)C2 ZINC000001669059 209334928 /nfs/dbraw/zinc/33/49/28/209334928.db2.gz ZFYALDDPNSZUCP-XMMPIXPASA-N 1 0 397.515 3.325 1 0 GGAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cc(OC)c(OC)cc2OC)C1C(=O)OC ZINC000000628640 209251639 /nfs/dbraw/zinc/25/16/39/209251639.db2.gz WTOFAUPWSLHFFZ-ORKPOYISSA-N 1 0 391.420 3.134 1 0 GGAFRO CNC(=O)Nc1c(OC)c2ccoc2c(OC)c1OCC[NH+]1CCCCCC1 ZINC000029398961 209244797 /nfs/dbraw/zinc/24/47/97/209244797.db2.gz PEMYTKNFGHRCKO-UHFFFAOYSA-N 1 0 391.468 3.456 1 0 GGAFRO CC(C)[NH2+]C[C@H](O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1 ZINC000005442119 209232466 /nfs/dbraw/zinc/23/24/66/209232466.db2.gz CYCXZGUVPDRYLG-FQEVSTJZSA-N 1 0 391.483 3.202 1 0 GGAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccc(F)cc1)c1ccccn1 ZINC000014951267 209233888 /nfs/dbraw/zinc/23/38/88/209233888.db2.gz KZZIVOLMJPSDEP-LJQANCHMSA-N 1 0 380.471 3.213 1 0 in-man GGAFRO C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)NC(=[NH2+])CO[C@@H]1F ZINC000169335902 211636695 /nfs/dbraw/zinc/63/66/95/211636695.db2.gz HBJCZLYQYZGGRO-IRXDYDNUSA-N 1 0 380.782 3.025 1 0 GGAFRO CCCC[NH+](CCCC)CC(=O)NN1C(=S)N=NC1c1ccc(OC)cc1 ZINC000103210537 211422991 /nfs/dbraw/zinc/42/29/91/211422991.db2.gz SZWYWWCKEQCCGJ-UHFFFAOYSA-N 1 0 391.541 3.215 1 0 GGAFRO CCOc1ccc2nc(NCC3C(=O)[O+]=NN3c3ccc(OC)cc3)sc2c1 ZINC000098083365 211377069 /nfs/dbraw/zinc/37/70/69/211377069.db2.gz ARZGXCWLSVQQFJ-UHFFFAOYSA-O 1 0 399.452 3.286 1 0 GGAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc([123I])cc1)[N@@H+]2C ZINC000100522194 211387085 /nfs/dbraw/zinc/38/70/85/211387085.db2.gz SIIICDNNMDMWCI-ZDXHTQQSSA-N 1 0 381.247 3.031 1 0 GGAFRO COC(=O)Nc1cccc(-c2cnc3ccc(NC4CC[NH+](C)CC4)nn32)c1 ZINC000096907644 211351305 /nfs/dbraw/zinc/35/13/05/211351305.db2.gz VRORCRGRJQYALG-UHFFFAOYSA-N 1 0 380.452 3.081 1 0 GGAFRO CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N2CC[C@@H]([N@H+]3CCC[C@@H]3C)C2)c(C)c1 ZINC000096286310 211330932 /nfs/dbraw/zinc/33/09/32/211330932.db2.gz HLXWQWSECJUMCI-WEYGHZABSA-N 1 0 398.551 3.007 1 0 GGAFRO O=C1Nc2ccccc2[C@@]12C[NH2+][C@@H](CNCc1cccc(C(F)(F)F)c1)C2 ZINC000095575149 211278713 /nfs/dbraw/zinc/27/87/13/211278713.db2.gz UUBQXIJHFKKUNZ-DNVCBOLYSA-N 1 0 375.394 3.047 1 0 GGAFRO C[NH2+]C[C@H]1Oc2c(NC(=O)c3ccccc3)cccc2C(=O)N(C(C)C)C[C@@H]1C ZINC000095872358 211282170 /nfs/dbraw/zinc/28/21/70/211282170.db2.gz LBLJZMSXCPENKC-OXJNMPFZSA-N 1 0 395.503 3.406 1 0 GGAFRO CCOC(=O)N1CCC(C[N@@H+]2CCC[C@@H](N3C(=O)Cc4ccccc43)CC2)CC1 ZINC000095586963 211281323 /nfs/dbraw/zinc/28/13/23/211281323.db2.gz SKBHHBPGCAHMHQ-HXUWFJFHSA-N 1 0 399.535 3.299 1 0 GGAFRO COc1cc2c(cc1OC)C(=O)[C@H](CCC[NH2+][C@H]1CCCc3[nH]c(=O)ccc31)C2 ZINC000095582763 211280897 /nfs/dbraw/zinc/28/08/97/211280897.db2.gz YRUMQPNKBVCHLC-KDOFPFPSSA-N 1 0 396.487 3.195 1 0 GGAFRO CN(C)c1nc([C@@H]([NH3+])Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc21 ZINC000095591861 211280337 /nfs/dbraw/zinc/28/03/37/211280337.db2.gz WISDSCBNPFMRSU-SFHVURJKSA-N 1 0 376.439 3.468 1 0 GGAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1)c1cc2cc(F)ccc2o1 ZINC000095572758 211279388 /nfs/dbraw/zinc/27/93/88/211279388.db2.gz NQINNTGTVUJDLU-GHTZIAJQSA-N 1 0 379.435 3.402 1 0 GGAFRO Cc1cccc2nc3c(cc12)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CC[N@H+]2C)C3 ZINC000095559179 211277211 /nfs/dbraw/zinc/27/72/11/211277211.db2.gz QVHGWUIJZNMNKE-UBFVSLLYSA-N 1 0 386.495 3.277 1 0 GGAFRO O=C(NC[C@H]1CCC[NH2+]1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095557604 211277094 /nfs/dbraw/zinc/27/70/94/211277094.db2.gz XTAPFQXNJJGUEV-MXDDHBLUSA-N 1 0 397.475 3.393 1 0 GGAFRO C[N@@H+]1CC[C@]23Cc4nc5cccc(F)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095558741 211276761 /nfs/dbraw/zinc/27/67/61/211276761.db2.gz XWCKVNXAIDYQAF-WXFUMESZSA-N 1 0 390.458 3.107 1 0 GGAFRO C[N@@H+]1CC[C@]23Cc4nc5cc(F)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095559612 211276634 /nfs/dbraw/zinc/27/66/34/211276634.db2.gz HBJVMWWOGZBGDL-WXFUMESZSA-N 1 0 390.458 3.107 1 0 GGAFRO O=C(NC[C@@H]1CCC[NH2+]1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095557603 211276729 /nfs/dbraw/zinc/27/67/29/211276729.db2.gz XTAPFQXNJJGUEV-VUQQOUJSSA-N 1 0 397.475 3.393 1 0 GGAFRO COc1cccc(-c2nc3c(cccc3N3CCCC3)n2C[C@H]2CCC[NH2+]2)n1 ZINC000084742132 211173929 /nfs/dbraw/zinc/17/39/29/211173929.db2.gz VOVBYBYEYGCZIL-MRXNPFEDSA-N 1 0 377.492 3.459 1 0 GGAFRO Cc1cc2oc(-c3cc(-c4cnn(C5CC[NH2+]CC5)c4)cnc3N)nc2cc1O ZINC000084653053 211173217 /nfs/dbraw/zinc/17/32/17/211173217.db2.gz BXVHRRLJGZKCBN-UHFFFAOYSA-N 1 0 390.447 3.274 1 0 GGAFRO Cc1nnc2ccc(-c3nnc(N4CCC([NH+]5CCCCC5)CC4)s3)cn12 ZINC000084652321 211172938 /nfs/dbraw/zinc/17/29/38/211172938.db2.gz FKURHTCFMDOGBU-UHFFFAOYSA-N 1 0 383.525 3.011 1 0 GGAFRO CCCNC(=O)c1c(NC(=O)C23C[C@H]4CC2C[C@@H](C3)C4)sc2c1CC[NH2+]C2 ZINC000084604314 211170999 /nfs/dbraw/zinc/17/09/99/211170999.db2.gz BWGIYWVDKHISHC-LSSCCRBESA-N 1 0 387.549 3.298 1 0 GGAFRO C[NH2+]CCN(C)C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181216 211082329 /nfs/dbraw/zinc/08/23/29/211082329.db2.gz FQITYSWOYRJNCC-ZDUSSCGKSA-N 1 0 395.347 3.457 1 0 GGAFRO C[NH2+]CCN(C)C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072181217 211081695 /nfs/dbraw/zinc/08/16/95/211081695.db2.gz FQITYSWOYRJNCC-CYBMUJFWSA-N 1 0 395.347 3.457 1 0 GGAFRO C[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1 ZINC000072176791 211081260 /nfs/dbraw/zinc/08/12/60/211081260.db2.gz NQGGTCWEGRNQNW-UHFFFAOYSA-N 1 0 385.431 3.291 1 0 GGAFRO Cc1ccc(CN2C[C@H]([NH+]3CCC(Cc4ccccc4)CC3)CS2(=O)=O)cc1 ZINC000072136758 211074228 /nfs/dbraw/zinc/07/42/28/211074228.db2.gz AXZAEWFGCVOHAV-QHCPKHFHSA-N 1 0 398.572 3.464 3 0 GGAFRO O=C1NCC2(CC[NH2+]CC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21 ZINC000071341182 211047506 /nfs/dbraw/zinc/04/75/06/211047506.db2.gz YIOWMBJTJDJKEK-UHFFFAOYSA-N 1 0 399.454 3.250 1 0 GGAFRO O=C1NC[C@]2(CCC[NH2+]C2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21 ZINC000071341373 211047182 /nfs/dbraw/zinc/04/71/82/211047182.db2.gz ALNWXNDKZNZXRC-HSZRJFAPSA-N 1 0 399.454 3.250 1 0 GGAFRO CC[NH+]1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)CC1 ZINC000071296082 211044518 /nfs/dbraw/zinc/04/45/18/211044518.db2.gz TXSDZIHHMISWFV-UHFFFAOYSA-N 1 0 397.544 3.324 1 0 GGAFRO C[C@H]([NH3+])CNc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc43)c2c1 ZINC000066167122 211001914 /nfs/dbraw/zinc/00/19/14/211001914.db2.gz AFCBIBSYJSKCST-ZDUSSCGKSA-N 1 0 380.473 3.308 1 0 GGAFRO Cn1cc(-c2cnn3c2nc([C@@H]2CCC[NH2+]C2)cc3NC2CCCCC2)cn1 ZINC000066100200 211000891 /nfs/dbraw/zinc/00/08/91/211000891.db2.gz YFUPVKKUYMTHFV-OAHLLOKOSA-N 1 0 379.512 3.341 1 0 GGAFRO CCOc1ccc2c(c1)sc1nc(C=C3Oc4ccccc4N3C)cc(C)[n+]21 ZINC000053669178 210875173 /nfs/dbraw/zinc/87/51/73/210875173.db2.gz UUWLZLDGIJKDJZ-UHFFFAOYSA-N 1 0 390.488 3.437 1 0 GGAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1O[C@@H]1CCCC[C@@H]1OC ZINC000029331358 210543860 /nfs/dbraw/zinc/54/38/60/210543860.db2.gz KUVDELQPGAIHCS-ZWKOTPCHSA-N 1 0 397.947 3.330 1 0 GGAFRO C[C@@H](c1nc(-c2ccc(S(C)(=O)=O)cc2)no1)[C@H]([NH3+])C(F)=C1CCCC1 ZINC000029126131 210542376 /nfs/dbraw/zinc/54/23/76/210542376.db2.gz ZCZMVYLLMXKMON-BZNIZROVSA-N 1 0 379.457 3.369 1 0 GGAFRO C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)cc(C(N)=O)c21 ZINC000028571095 210529489 /nfs/dbraw/zinc/52/94/89/210529489.db2.gz MHJZXDDQSMFDMW-ZBEGNZNMSA-N 1 0 392.286 3.377 1 0 GGAFRO CCOC(=O)C1=C(O)C[C@]23CC[N@H+](CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3C1 ZINC000028098143 210520249 /nfs/dbraw/zinc/52/02/49/210520249.db2.gz OMQFDHLDCXPTBM-LOCCHRAXSA-N 1 0 397.515 3.132 1 0 GGAFRO CCC[NH+]1CCN(C(=O)[C@H](C)n2nc(C)c3sc4ccccc4c3c2=O)CC1 ZINC000020466915 210339156 /nfs/dbraw/zinc/33/91/56/210339156.db2.gz NSUQGJVUCXEQHA-HNNXBMFYSA-N 1 0 398.532 3.035 3 0 GGAFRO Cc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CC[N@@H+]3CCC[C@@H]3C2)cc1 ZINC000020098555 210316950 /nfs/dbraw/zinc/31/69/50/210316950.db2.gz LGHNSILAIFKICR-RTWAWAEBSA-N 1 0 380.540 3.356 3 0 GGAFRO [NH3+]C[C@H]1CN(c2ccc(C(F)(F)F)nc2)C(=O)C[C@@H]1c1cc(F)ccc1F ZINC000169312408 136197101 /nfs/dbraw/zinc/19/71/01/136197101.db2.gz LXHGSHFDDCQMDV-GWCFXTLKSA-N 1 0 385.336 3.474 1 0 GGAFRO COc1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1N1CC[NH2+]CC1 ZINC000027649612 221656897 /nfs/dbraw/zinc/65/68/97/221656897.db2.gz ZAJWJBAGVBUWBD-UHFFFAOYSA-N 1 0 389.521 3.029 1 0 GGAFRO C=C1[NH2+]C(=C)C(C(=O)OC(C)C)[C@H](C2=CC=CN(C(=O)OC)C2)C1C(=O)OC ZINC000027732344 221660083 /nfs/dbraw/zinc/66/00/83/221660083.db2.gz CIKJOKVAEGHSDZ-PQMNFKMDSA-N 1 0 390.436 3.241 1 0 GGAFRO CC[NH+](CC)CCNC(=O)c1cc2cc(I)ccc2o1 ZINC000040976657 221936074 /nfs/dbraw/zinc/93/60/74/221936074.db2.gz MYOMVMPUVVJVDZ-UHFFFAOYSA-N 1 0 386.233 3.109 1 0 GGAFRO CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2cc(CCC(N)=O)ccc2c1=O ZINC000072105557 222205140 /nfs/dbraw/zinc/20/51/40/222205140.db2.gz ZVGFLJDDLNBYMU-UHFFFAOYSA-N 1 0 377.488 3.201 1 0 GGAFRO CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2cc(C(=O)N(C)C)ccc2c1=O ZINC000072106590 222205783 /nfs/dbraw/zinc/20/57/83/222205783.db2.gz PYKNYMUVYDCMHX-UHFFFAOYSA-N 1 0 377.488 3.485 1 0 GGAFRO CC1(C)[C@@H]2CC[C@@]1([C@H](O)C[NH+]1CCN(c3ccc(Cl)cc3)CC1)C(=O)C2 ZINC000169333731 535037366 /nfs/dbraw/zinc/03/73/66/535037366.db2.gz UAJORIAKSVSWGD-VMRPVKRXSA-N 1 0 376.928 3.218 1 0 GGAFRO COc1cc2c(cc1OC)[C@@H]1O[C@@H](OC)c3c4c(ccc3[C@@H]1[NH2+]CC2)OCO4 ZINC000015257529 571737759 /nfs/dbraw/zinc/73/77/59/571737759.db2.gz JEUAVYPZVKRQOZ-IRFCIJBXSA-N 1 0 385.416 3.036 1 0 endogenous,in-man GGAFRO O=c1c2ccccc2cnn1CCC[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000035080184 212159419 /nfs/dbraw/zinc/15/94/19/212159419.db2.gz UEMKXSRMRCIZMO-UHFFFAOYSA-N 1 0 382.895 3.262 1 0 GGAFRO COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([NH+](C)C)CC2 ZINC000005689282 212116979 /nfs/dbraw/zinc/11/69/79/212116979.db2.gz NDKXARFZWSQXGE-INIZCTEOSA-N 1 0 385.460 3.297 1 0 GGAFRO CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H]2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)[N@@H+]3CCCC[C@H]1[C@@H]23 ZINC000008035501 221025319 /nfs/dbraw/zinc/02/53/19/221025319.db2.gz GYOGHROCTSEKDY-WLFKMKKCSA-N 1 0 375.509 3.015 1 0 GGAFRO COc1cccc(CN2CCC[C@]3(CC[N@H+](Cc4ccccn4)C3)C2=O)c1OC ZINC000011821232 221128924 /nfs/dbraw/zinc/12/89/24/221128924.db2.gz SIIYHYBXCTXFAJ-HSZRJFAPSA-N 1 0 395.503 3.114 1 0 GGAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2[C@H]1C[NH+]1CCCC1 ZINC000011687241 221122227 /nfs/dbraw/zinc/12/22/27/221122227.db2.gz KVJYPMVFNCXSTH-QGZVFWFLSA-N 1 0 393.318 3.412 1 0 GGAFRO COc1cc(C[N@@H+]2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)cc2c1OCO2 ZINC000012074726 221148418 /nfs/dbraw/zinc/14/84/18/221148418.db2.gz NIRBJFVSVXBYNH-JOCHJYFZSA-N 1 0 387.451 3.380 1 0 GGAFRO c1cc(C[N@@H+]2CCC[C@H](Nc3ccc4c(c3)OCO4)C2)n(-c2ncccn2)c1 ZINC000012306624 221179612 /nfs/dbraw/zinc/17/96/12/221179612.db2.gz XRPWSSFFWDZDBF-KRWDZBQOSA-N 1 0 377.448 3.073 1 0 GGAFRO O=c1ccc2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc2n1C1CCCC1 ZINC000013641478 221278267 /nfs/dbraw/zinc/27/82/67/221278267.db2.gz XVSUOCNNMBYUKO-UHFFFAOYSA-N 1 0 390.491 3.060 1 0 GGAFRO O=C(NCCC[N@@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1 ZINC000013443402 221267515 /nfs/dbraw/zinc/26/75/15/221267515.db2.gz XLTOWXXETIFXGN-NHCUHLMSSA-N 1 0 379.479 3.180 1 0 GGAFRO CC(C)(C)[NH2+]Cc1cc(NC(=O)Nc2cccc3c2[C@H]2CCCN2C3=O)n[nH]1 ZINC000013471130 221268693 /nfs/dbraw/zinc/26/86/93/221268693.db2.gz GTZWWDDACCTQQM-OAHLLOKOSA-N 1 0 382.468 3.233 1 0 GGAFRO O=C1c2ccccc2CCCN1CC[NH+]1CCC(n2nnc3ccccc32)CC1 ZINC000013488313 221270086 /nfs/dbraw/zinc/27/00/86/221270086.db2.gz NFXKJHPEAASJRA-UHFFFAOYSA-N 1 0 389.503 3.157 1 0 GGAFRO C[NH+]1CCC(c2c[nH]c3ccc(OS(=O)(=O)c4ccc(F)cc4)nc32)CC1 ZINC000013523631 221270111 /nfs/dbraw/zinc/27/01/11/221270111.db2.gz FKLMZYPETBQBHD-UHFFFAOYSA-N 1 0 389.452 3.279 1 0 GGAFRO CCC(=O)c1ccccc1OC[C@H](O)C[NH+]1CCC(O)(c2ccccc2)CC1 ZINC000013529187 221271571 /nfs/dbraw/zinc/27/15/71/221271571.db2.gz JZWSXDGWDPUKQK-LJQANCHMSA-N 1 0 383.488 3.003 1 0 GGAFRO CCOC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc(C(N)=[NH2+])c1 ZINC000013558696 221273212 /nfs/dbraw/zinc/27/32/12/221273212.db2.gz JEVDJZVOIXYJFV-HXUWFJFHSA-N 1 0 389.455 3.028 1 0 GGAFRO C[C@H]1C[C@H](C)C[NH+](C[C@@H](O)COCCOc2ccc(Br)cc2)C1 ZINC000013571703 221274014 /nfs/dbraw/zinc/27/40/14/221274014.db2.gz CYYQCICIVGWIRA-YQQAZPJKSA-N 1 0 386.330 3.183 1 0 GGAFRO c1ccc2c(c1)OC[C@@H](C[NH2+]CC1CCN(c3cccc4c3OCCO4)CC1)O2 ZINC000013799910 221288957 /nfs/dbraw/zinc/28/89/57/221288957.db2.gz OGFDOBGWVXITBG-GOSISDBHSA-N 1 0 396.487 3.104 1 0 GGAFRO COc1ccccc1N1CCC(C[NH2+]C[C@H]2COc3cccc(O)c3O2)CC1 ZINC000013799857 221289613 /nfs/dbraw/zinc/28/96/13/221289613.db2.gz CHBUDRVHEPFQKH-KRWDZBQOSA-N 1 0 384.476 3.047 1 0 GGAFRO CSCC[C@@H](C[NH+]1CC=CC1)N(C)C(=O)Cc1ccc(Br)cc1 ZINC000013816997 221290192 /nfs/dbraw/zinc/29/01/92/221290192.db2.gz AXOUSAABXUFXEA-KRWDZBQOSA-N 1 0 397.382 3.444 1 0 GGAFRO CCCCOc1c(OC)cc(C(=O)NCC2([NH+](C)C)CCCC2)cc1OC ZINC000013863599 221293327 /nfs/dbraw/zinc/29/33/27/221293327.db2.gz MPIKZGJEXQGEJE-UHFFFAOYSA-N 1 0 378.513 3.487 1 0 GGAFRO CC(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CC[NH3+])c4c3)n2)cc1 ZINC000013827469 221291018 /nfs/dbraw/zinc/29/10/18/221291018.db2.gz MPSISMSDHLPFGV-UHFFFAOYSA-N 1 0 375.432 3.268 1 0 GGAFRO COc1ccccc1N1CC[NH+](CC[C@@H]2CCc3ccc(N)cc3C2=O)CC1 ZINC000103234128 136190882 /nfs/dbraw/zinc/19/08/82/136190882.db2.gz SCLDUEJHYBBAHT-SFHVURJKSA-N 1 0 379.504 3.235 1 0 GGAFRO COc1cc2c(cc1OC)C(=O)[C@H]([C@H](O)c1cc[n+](Cc3ccccc3)cc1)C2 ZINC000026575885 221643734 /nfs/dbraw/zinc/64/37/34/221643734.db2.gz SQTQNYMNESABEP-NZQKXSOJSA-N 1 0 390.459 3.128 1 0 GGAFRO CC(C)[NH2+]C[C@H](O)COc1ccc(OCCn2cc(-c3ccccc3)cn2)cc1 ZINC000027561419 221655822 /nfs/dbraw/zinc/65/58/22/221655822.db2.gz XGUMCGGDPNCIBM-NRFANRHFSA-N 1 0 395.503 3.367 1 0 GGAFRO O=S(=O)(N[C@H]1[C@H]2CC[C@]1(C1=[NH+]CCN1)CCCC2)c1ccc(Cl)s1 ZINC000029128365 221689843 /nfs/dbraw/zinc/68/98/43/221689843.db2.gz OLLQXCBDIMYQRB-DIOULYMOSA-N 1 0 387.958 3.021 1 0 GGAFRO COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2)CC[C@H]([NH+](C)C)C1 ZINC000034946560 221812027 /nfs/dbraw/zinc/81/20/27/221812027.db2.gz WJGHDFLJHZUCKM-HNNXBMFYSA-N 1 0 384.501 3.306 1 0 GGAFRO Cc1c2c(c(C)c(C)c1C)CC([NH2+]C[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2 ZINC000035950986 221834942 /nfs/dbraw/zinc/83/49/42/221834942.db2.gz MXMBWPWORLTOSF-QFIPXVFZSA-N 1 0 392.499 3.258 1 0 GGAFRO Nc1cnc(-c2cc3sc(N4CCC([NH+]5CCCCC5)CC4)nc3cn2)cn1 ZINC000045301058 221961287 /nfs/dbraw/zinc/96/12/87/221961287.db2.gz LWASRJZJGFUUCR-UHFFFAOYSA-N 1 0 395.536 3.185 1 0 GGAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1(c2ccccc2)CC[NH2+]CC1 ZINC000049036939 221995920 /nfs/dbraw/zinc/99/59/20/221995920.db2.gz LBILNJQUSFJDSG-UHFFFAOYSA-N 1 0 381.863 3.441 1 0 GGAFRO Cc1nc2nc(N3CCCC3)nn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058502196 222053767 /nfs/dbraw/zinc/05/37/67/222053767.db2.gz ZDFLBTOOJQTNSU-UHFFFAOYSA-N 1 0 377.279 3.465 1 0 GGAFRO [NH3+]CCCc1c2c(nc3cc4c(cc31)OCCO4)-c1cc3ccccc3c(=O)n1C2 ZINC000058541715 222053936 /nfs/dbraw/zinc/05/39/36/222053936.db2.gz HHWQECNCSKSVHG-UHFFFAOYSA-N 1 0 399.450 3.241 1 0 GGAFRO COC(=O)CCC[NH2+]Cc1ccc(NC(=O)c2ccc(COC(C)=O)cc2)cc1 ZINC000064415657 222070751 /nfs/dbraw/zinc/07/07/51/222070751.db2.gz FSCMBAQLTLPBGW-UHFFFAOYSA-N 1 0 398.459 3.045 1 0 GGAFRO CC(C)c1n[nH]cc1-c1nc(NC2CC[NH+](C)CC2)ncc1Br ZINC000064513226 222072888 /nfs/dbraw/zinc/07/28/88/222072888.db2.gz UNGSBCKKKYIIJC-UHFFFAOYSA-N 1 0 379.306 3.259 1 0 GGAFRO COc1ccc(-c2cc3c(s2)c(C(N)=O)cnc3N[C@H]2CCC[NH2+]C2)cc1 ZINC000064559003 222074150 /nfs/dbraw/zinc/07/41/50/222074150.db2.gz QKMKOMRCKPTJNA-ZDUSSCGKSA-N 1 0 382.489 3.235 1 0 GGAFRO [NH3+]Cc1[nH]cnc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066058814 222136620 /nfs/dbraw/zinc/13/66/20/222136620.db2.gz CYTAUOCBKIGKQV-HXUWFJFHSA-N 1 0 387.491 3.220 1 0 GGAFRO [NH3+]Cc1nccnc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066252183 222138412 /nfs/dbraw/zinc/13/84/12/222138412.db2.gz PVZYYPQMTLEPEP-NRFANRHFSA-N 1 0 399.502 3.286 1 0 GGAFRO O=c1c2ccccc2nnn1CCC[NH+]1CCN(c2cccc3ccccc32)CC1 ZINC000071296175 222180316 /nfs/dbraw/zinc/18/03/16/222180316.db2.gz VTPLXEUSMDJJMM-UHFFFAOYSA-N 1 0 399.498 3.157 1 0 GGAFRO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)NCCCC[NH2+]C2 ZINC000071296555 222180690 /nfs/dbraw/zinc/18/06/90/222180690.db2.gz LAXQKYDCHHCCKI-UHFFFAOYSA-N 1 0 394.519 3.335 1 0 GGAFRO Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)C[NH3+])C3)cc1 ZINC000072108912 222205114 /nfs/dbraw/zinc/20/51/14/222205114.db2.gz BZDHEWHVYUHAFX-UHFFFAOYSA-N 1 0 379.439 3.042 1 0 GGAFRO COc1cc2c(cc1OC)C[N@H+](CCCN1CCc3ccccc3C1=O)CC2 ZINC000072106079 222205433 /nfs/dbraw/zinc/20/54/33/222205433.db2.gz SCOJHGYGZOUAPK-UHFFFAOYSA-N 1 0 380.488 3.151 1 0 GGAFRO CC[NH+]1CCN(CC(=O)Nc2ccc3[nH]c(-c4ccc(C)cc4)nc3c2)CC1 ZINC000072107446 222206027 /nfs/dbraw/zinc/20/60/27/222206027.db2.gz MZLNECVPMZOJAK-UHFFFAOYSA-N 1 0 377.492 3.114 1 0 GGAFRO COC[C@H](C)[NH2+]Cc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1 ZINC000072114969 222207589 /nfs/dbraw/zinc/20/75/89/222207589.db2.gz CPUILTROZYBBPL-KRWDZBQOSA-N 1 0 388.533 3.263 1 0 GGAFRO O=S1(=O)C[C@@H]([NH+]2CCC(Cc3ccccc3)CC2)CN1Cc1ccccc1 ZINC000072139337 222210418 /nfs/dbraw/zinc/21/04/18/222210418.db2.gz CXCFLKGKADZHEG-QFIPXVFZSA-N 1 0 384.545 3.155 3 0 GGAFRO O=S1(=O)C[C@H]([NH+]2CCC(c3ccccc3)CC2)CN1Cc1ccc(F)cc1 ZINC000072139680 222210444 /nfs/dbraw/zinc/21/04/44/222210444.db2.gz KYVVKAJNOHMCMX-OAQYLSRUSA-N 1 0 388.508 3.219 3 0 GGAFRO CC(=O)N1CCC([NH2+][C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072141531 222210469 /nfs/dbraw/zinc/21/04/69/222210469.db2.gz GLNXVPBVHWXUSO-GOSISDBHSA-N 1 0 378.398 3.185 1 0 GGAFRO Cc1cc2nc(-c3cc(-c4cnn(C5CC[NH2+]CC5)c4)cnc3N)oc2cc1O ZINC000084652938 222320026 /nfs/dbraw/zinc/32/00/26/222320026.db2.gz ZGIZCVACDOOTHQ-UHFFFAOYSA-N 1 0 390.447 3.274 1 0 GGAFRO COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(N)=[NH2+] ZINC000084710772 222321397 /nfs/dbraw/zinc/32/13/97/222321397.db2.gz CERAYANEDWFHLT-UHFFFAOYSA-N 1 0 399.520 3.425 1 0 GGAFRO [NH3+]Cc1ccc2ccccc2c1-c1ccc(C(=O)NCCN2CCOCC2)cc1 ZINC000084724434 222321788 /nfs/dbraw/zinc/32/17/88/222321788.db2.gz LJXMOYXCVXIDDM-UHFFFAOYSA-N 1 0 389.499 3.028 1 0 in-vitro GGAFRO Cc1ccc2nc3c(cc2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CC[N@H+]2C)C3 ZINC000095560457 222354884 /nfs/dbraw/zinc/35/48/84/222354884.db2.gz STXMPCQYFSHTAD-UBFVSLLYSA-N 1 0 386.495 3.277 1 0 GGAFRO COc1ccc2oc(C(=O)N[C@@H]3C4CC[NH+](CC4)[C@H]3Cc3cccnc3)cc2c1 ZINC000095575848 222356311 /nfs/dbraw/zinc/35/63/11/222356311.db2.gz BYPKCJYWMOWYEI-SIKLNZKXSA-N 1 0 391.471 3.272 1 0 GGAFRO CC(=O)NCc1cccc(-c2cc(=O)n(C[C@@H]3CCC[NH2+]C3)c3ccccc23)c1 ZINC000095590934 222358155 /nfs/dbraw/zinc/35/81/55/222358155.db2.gz DQDBUGTUCPVHGY-LJQANCHMSA-N 1 0 389.499 3.304 1 0 GGAFRO C[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2C[N@@H+](CC3Cc4ccccc4C3)C[C@@H]21 ZINC000101473507 222472807 /nfs/dbraw/zinc/47/28/07/222472807.db2.gz BEMUQWSSIWHWCT-JKHIJQBDSA-N 1 0 396.556 3.292 1 0 GGAFRO O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CCC[N@@H+]1CCc2ccccc2C1 ZINC000103172560 222490911 /nfs/dbraw/zinc/49/09/11/222490911.db2.gz GGQWIHGMJUWMCM-XMMPIXPASA-N 1 0 389.499 3.218 1 0 GGAFRO CCN1C(NCc2ccco2)=[NH+][C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@@H]1C ZINC000195400136 222566894 /nfs/dbraw/zinc/56/68/94/222566894.db2.gz QEWJMKNMGVFONC-PWIZWCRZSA-N 1 0 383.492 3.240 1 0 GGAFRO CCCn1c(-c2c[nH]c3ncccc23)nc2ccc(N3CC[NH+](C)CC3)nc21 ZINC000095581152 535578028 /nfs/dbraw/zinc/57/80/28/535578028.db2.gz KLZORIPFVDETRC-UHFFFAOYSA-N 1 0 375.480 3.136 1 0 GGAFRO C[N@@H+]1C/C=C/COC[C@@H]2CCCN(C2)c2ccnc(n2)Nc2cccc(c2)C1 ZINC000084705547 536328645 /nfs/dbraw/zinc/32/86/45/536328645.db2.gz LNYUDKNXQXNIDZ-LSTKMXGYSA-N 1 0 379.508 3.455 1 0 GGAFRO COc1ccc(C2=[NH+][C@H](C)C(C(=O)Nc3ccc4n[nH]cc4c3)=C(C)N2)cc1 ZINC000034660184 581099404 /nfs/dbraw/zinc/09/94/04/581099404.db2.gz ZOLMUBFKFYQRGY-GFCCVEGCSA-N 1 0 375.432 3.223 1 0 GGAFRO C[N@@H+]1CCC[C@H](Oc2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c32)C1 ZINC000040430976 581099853 /nfs/dbraw/zinc/09/98/53/581099853.db2.gz CTUHJNJXPMROFF-ZDUSSCGKSA-N 1 0 389.459 3.127 1 0 GGAFRO O=c1[nH]c(=O)n(CCCC[N@H+]2CC=C(c3ccccc3)CC2)c2cccc(F)c12 ZINC000006579056 581101229 /nfs/dbraw/zinc/10/12/29/581101229.db2.gz PNPFDRCIGCUCMN-UHFFFAOYSA-N 1 0 393.462 3.398 1 0 in-vivo GGAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)Nc2ccccc2C)CC1 ZINC000004035288 1398377418 /nfs/dbraw/zinc/37/74/18/1398377418.db2.gz WNNUKGVPJHKUEM-UHFFFAOYSA-N 1 0 382.508 3.337 3 0 GGAFRO O[C@H](C[NH2+]CCOc1ccccn1)COc1cccc2[nH]c3ccccc3c21 ZINC000096939954 1410338291 /nfs/dbraw/zinc/33/82/91/1410338291.db2.gz UYFGCTFNEKHLMN-MRXNPFEDSA-N 1 0 377.444 3.124 1 0 GGAFRO