smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2C(=O)C(=Cc3ccc(N4CC[NH+](C)CC4)o3)C(=O)NC2=S)c(C)c1 ZINC000019814457 558287133 /nfs/dbraw/zinc/28/71/33/558287133.db2.gz NPFWOBHTDPPVHW-LGMDPLHJSA-N 1 2 424.526 3.320 50 10 HGCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(Br)cc3)CC2)cc1 ZINC000057548370 558889299 /nfs/dbraw/zinc/88/92/99/558889299.db2.gz JGZCBOAAGSWKCB-UHFFFAOYSA-N 1 2 404.308 3.218 50 10 HGCALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccc(N(C)C)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000057270708 568825509 /nfs/dbraw/zinc/82/55/09/568825509.db2.gz ONVOVSIOPMECIP-QFIPXVFZSA-N 1 2 422.529 3.056 50 10 HGCALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccc(N(C)C)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000057270708 568825511 /nfs/dbraw/zinc/82/55/11/568825511.db2.gz ONVOVSIOPMECIP-QFIPXVFZSA-N 1 2 422.529 3.056 50 10 HGCALO O=C1/C(=C/c2ccc(N3CCCCC3)cc2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000012554617 132363502 /nfs/dbraw/zinc/36/35/02/132363502.db2.gz ANXOIGCCOGGNMR-MNDPQUGUSA-N 1 2 417.600 3.210 50 10 HGCALO CC[NH+](CC)c1ccc(CNC(=O)CSc2nnnn2-c2ccccc2)cc1C ZINC000004740046 559043300 /nfs/dbraw/zinc/04/33/00/559043300.db2.gz KGMQYHJALSQTCY-UHFFFAOYSA-N 1 2 410.547 3.225 50 10 HGCALO CCOc1ccccc1NC(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000035597240 569045691 /nfs/dbraw/zinc/04/56/91/569045691.db2.gz QMHLHXFZFHVFEQ-JOCHJYFZSA-N 1 2 424.545 3.273 50 10 HGCALO Cc1c2ccc(O)c(C[NH2+]CCCN3CCOCC3)c2oc(=O)c1Cc1ccccc1 ZINC000006759063 569113168 /nfs/dbraw/zinc/11/31/68/569113168.db2.gz IVMIUZDRESZRFB-UHFFFAOYSA-N 1 2 422.525 3.210 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000002218394 569311837 /nfs/dbraw/zinc/31/18/37/569311837.db2.gz MYEPPBJIQSGJQI-SILNSSARSA-N 1 2 406.486 3.150 50 10 HGCALO Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000001162328 132239747 /nfs/dbraw/zinc/23/97/47/132239747.db2.gz QONXNWFEAITQKM-DEDYPNTBSA-N 1 2 400.438 3.464 50 10 HGCALO CN(C)c1ccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2)[NH+]2CCOCC2)cc1 ZINC000020603807 522240864 /nfs/dbraw/zinc/24/08/64/522240864.db2.gz FGXUYBKNBPJSAZ-OAQYLSRUSA-N 1 2 401.938 3.138 50 10 HGCALO CN1CCc2cc([C@H](CNC(=O)c3c(F)cccc3Cl)[NH+]3CCOCC3)ccc21 ZINC000022733346 557807391 /nfs/dbraw/zinc/80/73/91/557807391.db2.gz RMAZUDYIKRVJLX-FQEVSTJZSA-N 1 2 417.912 3.275 50 10 HGCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(F)c(F)c3)[NH+]3CCOCC3)ccc21 ZINC000013008338 569406895 /nfs/dbraw/zinc/40/68/95/569406895.db2.gz XFBKOACCDRQXMF-JOCHJYFZSA-N 1 2 415.484 3.151 50 10 HGCALO Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000001151417 132239346 /nfs/dbraw/zinc/23/93/46/132239346.db2.gz WURCEJWUPVMRTI-XDHOZWIPSA-N 1 2 404.401 3.295 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000006418020 132310874 /nfs/dbraw/zinc/31/08/74/132310874.db2.gz NELQURVMFUINRX-VKAVYKQESA-N 1 2 408.458 3.120 50 10 HGCALO COc1ccc(N(CC(=O)N2CCN(c3cccc[nH+]3)CC2)Cc2ccccc2)cc1 ZINC000032836258 524359607 /nfs/dbraw/zinc/35/96/07/524359607.db2.gz SGKBLJOGLSSTCJ-UHFFFAOYSA-N 1 2 416.525 3.446 50 10 HGCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000019855991 527045047 /nfs/dbraw/zinc/04/50/47/527045047.db2.gz NMVUHTMHJNFSEB-RGEXLXHISA-N 1 2 408.483 3.383 50 10 HGCALO O=[N+]([O-])c1cccc(CN2CC[NH+](Cc3cc(Br)ccc3O)CC2)c1 ZINC000001217231 557246367 /nfs/dbraw/zinc/24/63/67/557246367.db2.gz LNUDVIBPYDFDBX-UHFFFAOYSA-N 1 2 406.280 3.381 50 10 HGCALO O=[N+]([O-])c1cccc(C[NH+]2CCN(Cc3cc(Br)ccc3O)CC2)c1 ZINC000001217231 557246370 /nfs/dbraw/zinc/24/63/70/557246370.db2.gz LNUDVIBPYDFDBX-UHFFFAOYSA-N 1 2 406.280 3.381 50 10 HGCALO CN1CCc2cc([C@@H](CNC(=O)c3c(F)cccc3Cl)[NH+]3CCOCC3)ccc21 ZINC000022733343 557807502 /nfs/dbraw/zinc/80/75/02/557807502.db2.gz RMAZUDYIKRVJLX-HXUWFJFHSA-N 1 2 417.912 3.275 50 10 HGCALO CC[C@H](C)N1C(=O)/C(=C/N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000030819337 558738852 /nfs/dbraw/zinc/73/88/52/558738852.db2.gz NLBMUJUDJNXAQW-HIXWQLQUSA-N 1 2 419.572 3.033 50 10 HGCALO Cc1c2ccc(O)c(C[NH2+]CCCN3CCCC3=O)c2oc(=O)c1Cc1ccccc1 ZINC000006760691 569114006 /nfs/dbraw/zinc/11/40/06/569114006.db2.gz LKTCMNASATZRPC-UHFFFAOYSA-N 1 2 420.509 3.500 50 10 HGCALO COC(=O)c1sc2nc3c(c(-c4ccc(OC)c(OC)c4)c2c1N)C[N@@H+](C)CC3 ZINC000009419954 571256797 /nfs/dbraw/zinc/25/67/97/571256797.db2.gz LYADPMJBSRRGPT-UHFFFAOYSA-N 1 2 413.499 3.337 50 10 HGCALO COC(=O)c1sc2nc3c(c(-c4ccc(OC)c(OC)c4)c2c1N)C[N@H+](C)CC3 ZINC000009419954 571256799 /nfs/dbraw/zinc/25/67/99/571256799.db2.gz LYADPMJBSRRGPT-UHFFFAOYSA-N 1 2 413.499 3.337 50 10 HGCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+]Cc3cccc(Cl)c3)c2oc1=O ZINC000009485938 571262411 /nfs/dbraw/zinc/26/24/11/571262411.db2.gz XSLLXSWDLRZDEM-UHFFFAOYSA-N 1 2 401.846 3.466 50 10 HGCALO COc1ccc(-n2ncc3c2nc[nH+]c3N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000002369378 132253421 /nfs/dbraw/zinc/25/34/21/132253421.db2.gz VNQYFGASUSKDRH-UHFFFAOYSA-N 1 2 416.485 3.159 50 10 HGCALO O=c1oc2c(ccc(O)c2CNc2ccc(C[NH+]3CCOCC3)cc2)c2c1CCC2 ZINC000020622866 558394448 /nfs/dbraw/zinc/39/44/48/558394448.db2.gz TXYLFHKOKQZXON-UHFFFAOYSA-N 1 2 406.482 3.432 50 10 HGCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4cccc5ccccc54)C3=O)CC2)cc1 ZINC000022028183 568764376 /nfs/dbraw/zinc/76/43/76/568764376.db2.gz UHAVPLRJRPQDRC-QHCPKHFHSA-N 1 2 415.493 3.303 50 10 HGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccs3)c3cccnc3)CC2)cc1 ZINC000056896144 568820958 /nfs/dbraw/zinc/82/09/58/568820958.db2.gz ZNFXRCZZTXAUOJ-NRFANRHFSA-N 1 2 422.554 3.445 50 10 HGCALO Cc1cc(O)c(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)c2oc(=O)cc(C)c12 ZINC000020898251 568649435 /nfs/dbraw/zinc/64/94/35/568649435.db2.gz BAIHTOZGORIVGX-UHFFFAOYSA-N 1 2 422.481 3.162 50 10 HGCALO COc1ccc(N2CCN(C(=O)C3CCN(c4[nH]c5ccccc5[nH+]4)CC3)CC2)cc1 ZINC000021158675 568674233 /nfs/dbraw/zinc/67/42/33/568674233.db2.gz NHYSQQMJRUPMEB-UHFFFAOYSA-N 1 2 419.529 3.137 50 10 HGCALO O=C1c2ccccc2N[C@H](c2cc(Cl)ccc2O)N1CCC[NH+]1CCOCC1 ZINC000012609186 568871549 /nfs/dbraw/zinc/87/15/49/568871549.db2.gz OASGWFCSWKTHNJ-FQEVSTJZSA-N 1 2 401.894 3.334 50 10 HGCALO CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000020603787 519778734 /nfs/dbraw/zinc/77/87/34/519778734.db2.gz OIEOAGXCQGDYCD-HSZRJFAPSA-N 1 2 411.546 3.343 50 10 HGCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1ccc(OC)cc1 ZINC000004999643 557623622 /nfs/dbraw/zinc/62/36/22/557623622.db2.gz LACNBFZKGCXCGA-JCMHNJIXSA-N 1 2 423.469 3.033 50 10 HGCALO CC(=O)Nc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000013569998 558844436 /nfs/dbraw/zinc/84/44/36/558844436.db2.gz CJBXNVULPDLIST-QNGOZBTKSA-N 1 2 420.538 3.433 50 10 HGCALO CCOc1ccccc1NC(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+]1CCOCC1 ZINC000035597239 569045641 /nfs/dbraw/zinc/04/56/41/569045641.db2.gz QMHLHXFZFHVFEQ-QFIPXVFZSA-N 1 2 424.545 3.273 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000002355215 569385315 /nfs/dbraw/zinc/38/53/15/569385315.db2.gz ANHHIAHJNNXTTE-HMMYKYKNSA-N 1 2 424.476 3.289 50 10 HGCALO O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)NCCCn1cc[nH+]c1 ZINC000009187739 571235228 /nfs/dbraw/zinc/23/52/28/571235228.db2.gz WHQGJAXMYHNFOM-QINSGFPZSA-N 1 2 420.585 3.133 50 10 HGCALO COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000020603817 524197249 /nfs/dbraw/zinc/19/72/49/524197249.db2.gz OCUFTCRIIVFYEA-HXUWFJFHSA-N 1 2 417.937 3.218 50 10 HGCALO Oc1ccc(Br)cc1C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019808890 558286143 /nfs/dbraw/zinc/28/61/43/558286143.db2.gz RVOVMAFDZCKQOX-UHFFFAOYSA-N 1 2 405.292 3.201 50 10 HGCALO Oc1ccc(Br)cc1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019808890 558286146 /nfs/dbraw/zinc/28/61/46/558286146.db2.gz RVOVMAFDZCKQOX-UHFFFAOYSA-N 1 2 405.292 3.201 50 10 HGCALO CCc1ccccc1N1C(=O)C(=Cc2ccc(N3CC[NH+](C)CC3)o2)C(=O)NC1=S ZINC000033291604 558765444 /nfs/dbraw/zinc/76/54/44/558765444.db2.gz LIUQYDCGBFNWRX-SAPNQHFASA-N 1 2 424.526 3.265 50 10 HGCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4cccc5ccccc54)C3=O)CC2)cc1 ZINC000101046203 560767615 /nfs/dbraw/zinc/76/76/15/560767615.db2.gz UHAVPLRJRPQDRC-HSZRJFAPSA-N 1 2 415.493 3.303 50 10 HGCALO COc1ccc(N2CC[NH+](Cc3cc(Br)c(O)c(OC)c3)CC2)cc1 ZINC000055543857 568489022 /nfs/dbraw/zinc/48/90/22/568489022.db2.gz LIBHVVCMNNOFHK-UHFFFAOYSA-N 1 2 407.308 3.494 50 10 HGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccccc3)c3cccnc3)CC2)cc1 ZINC000016953880 569268449 /nfs/dbraw/zinc/26/84/49/569268449.db2.gz LXPFKONXNANTOD-XMMPIXPASA-N 1 2 416.525 3.384 50 10 HGCALO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1C ZINC000023805868 525315484 /nfs/dbraw/zinc/31/54/84/525315484.db2.gz WRZOOSHKAXPBMU-UHFFFAOYSA-N 1 2 400.544 3.004 50 10 HGCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1cccc(OC)c1 ZINC000004736902 557589150 /nfs/dbraw/zinc/58/91/50/557589150.db2.gz KFYMPULGDFMQNA-JCMHNJIXSA-N 1 2 423.469 3.033 50 10 HGCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]CCc1cccs1 ZINC000004999668 557623637 /nfs/dbraw/zinc/62/36/37/557623637.db2.gz ORFYJLHECXNCPT-ZHZULCJRSA-N 1 2 413.499 3.129 50 10 HGCALO COc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1OC ZINC000013811006 558595801 /nfs/dbraw/zinc/59/58/01/558595801.db2.gz XGYTYYKTOUXAKA-QNGOZBTKSA-N 1 2 423.538 3.492 50 10 HGCALO CC[NH+]1CCN(Cc2c(O)ccc3cc(-c4ccc(OC)c(OC)c4)c(=O)oc32)CC1 ZINC000020605118 568636205 /nfs/dbraw/zinc/63/62/05/568636205.db2.gz RRVWLXDYGFXHOU-UHFFFAOYSA-N 1 2 424.497 3.320 50 10 HGCALO CCOc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000016838277 569264073 /nfs/dbraw/zinc/26/40/73/569264073.db2.gz UASYVRJIXZRLGT-QHCPKHFHSA-N 1 2 423.557 3.271 50 10 HGCALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000008775673 557807188 /nfs/dbraw/zinc/80/71/88/557807188.db2.gz OGMPHKUPJAMQKJ-UVTDQMKNSA-N 1 2 420.420 3.391 50 10 HGCALO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F ZINC000008775673 557807190 /nfs/dbraw/zinc/80/71/90/557807190.db2.gz OGMPHKUPJAMQKJ-UVTDQMKNSA-N 1 2 420.420 3.391 50 10 HGCALO COc1cc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)ccc1O ZINC000019842243 558294261 /nfs/dbraw/zinc/29/42/61/558294261.db2.gz WBVHJWKACMUXRO-ZHZULCJRSA-N 1 2 409.511 3.189 50 10 HGCALO CCc1ccccc1N1C(=O)C(=Cc2ccc(N3CC[NH+](C)CC3)o2)C(=O)NC1=S ZINC000019890470 558302944 /nfs/dbraw/zinc/30/29/44/558302944.db2.gz LIUQYDCGBFNWRX-VKAVYKQESA-N 1 2 424.526 3.265 50 10 HGCALO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000004747733 559046064 /nfs/dbraw/zinc/04/60/64/559046064.db2.gz IAYKRFYGTQIKGO-HMMYKYKNSA-N 1 2 406.486 3.338 50 10 HGCALO COc1ccc2c3c(n(CCn4cc[nH+]c4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404669 568492434 /nfs/dbraw/zinc/49/24/34/568492434.db2.gz IXELJBZHKFXPPQ-UHFFFAOYSA-N 1 2 401.422 3.127 50 10 biogenic HGCALO COc1ccc(N2CC[NH+](CC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)CC2)cc1 ZINC000089575715 569070438 /nfs/dbraw/zinc/07/04/38/569070438.db2.gz GDNIAHZSXDMYIN-QFIPXVFZSA-N 1 2 411.546 3.297 50 10 HGCALO Cc1ccc(N2C(=O)C(=Cc3ccc(N4CC[NH+](C)CC4)o3)C(=O)NC2=S)cc1 ZINC000012363031 132359028 /nfs/dbraw/zinc/35/90/28/132359028.db2.gz KVMFSQIVRLCLRR-LGMDPLHJSA-N 1 2 410.499 3.011 50 10 HGCALO Cc1cc(C)cc(N2C(=O)C(=Cc3ccc(N4CC[NH+](C)CC4)o3)C(=O)NC2=S)c1 ZINC000017207391 558825847 /nfs/dbraw/zinc/82/58/47/558825847.db2.gz AFNRYVGYYSUTBV-AQTBWJFISA-N 1 2 424.526 3.320 50 10 HGCALO CN(C)c1ccc(CNC(=O)C2CCN(c3ccc(-n4cccc4)c[nH+]3)CC2)cc1 ZINC000033106226 558873819 /nfs/dbraw/zinc/87/38/19/558873819.db2.gz WWGBWZAYGAMDDT-UHFFFAOYSA-N 1 2 403.530 3.471 50 10 HGCALO COc1cccc(CN2CC[NH+](Cc3cc(Br)ccc3O)CC2)c1OC ZINC000019361432 558876416 /nfs/dbraw/zinc/87/64/16/558876416.db2.gz GPDFLPWLYMKOID-UHFFFAOYSA-N 1 2 421.335 3.490 50 10 HGCALO COc1cccc(C[NH+]2CCN(Cc3cc(Br)ccc3O)CC2)c1OC ZINC000019361432 558876417 /nfs/dbraw/zinc/87/64/17/558876417.db2.gz GPDFLPWLYMKOID-UHFFFAOYSA-N 1 2 421.335 3.490 50 10 HGCALO CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)ccc1OCC[NH+]1CCOCC1 ZINC000020608702 568636718 /nfs/dbraw/zinc/63/67/18/568636718.db2.gz LBPXTOAACDXCMT-JXAWBTAJSA-N 1 2 422.572 3.017 50 10 HGCALO CN1CCCc2cc([C@@H](CNC(=O)Nc3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000035597179 569045638 /nfs/dbraw/zinc/04/56/38/569045638.db2.gz PGNVBNCBJAKENY-JOCHJYFZSA-N 1 2 412.509 3.403 50 10 HGCALO CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000020603789 519778803 /nfs/dbraw/zinc/77/88/03/519778803.db2.gz OIEOAGXCQGDYCD-QHCPKHFHSA-N 1 2 411.546 3.343 50 10 HGCALO [NH2+]=C1Nc2ccccc2C1=C1SC(N2CCN(c3ccccc3F)CC2)=NC1=O ZINC000027530496 558674121 /nfs/dbraw/zinc/67/41/21/558674121.db2.gz IQWQKGZYWXWEKS-ZCXUNETKSA-N 1 2 407.474 3.391 50 10 HGCALO COc1cc(Cl)c(N2CC[NH+](CCNC(=O)Nc3ccccc3)CC2)cc1OC ZINC000016487739 558794128 /nfs/dbraw/zinc/79/41/28/558794128.db2.gz WJUTZTOTZQXRNM-UHFFFAOYSA-N 1 2 418.925 3.301 50 10 HGCALO CCOc1cc(/C=C2/SC(=S)N(CC)C2=O)ccc1OCC[NH+]1CCOCC1 ZINC000017093241 558821684 /nfs/dbraw/zinc/82/16/84/558821684.db2.gz LBPXTOAACDXCMT-NBVRZTHBSA-N 1 2 422.572 3.017 50 10 HGCALO COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4[nH]c5ccccc5[nH+]4)C3)CC2)cc1 ZINC000021159257 568674175 /nfs/dbraw/zinc/67/41/75/568674175.db2.gz BWRZBXKCVVVDAL-SFHVURJKSA-N 1 2 419.529 3.137 50 10 HGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccs3)c3cccnc3)CC2)cc1 ZINC000056896147 568820963 /nfs/dbraw/zinc/82/09/63/568820963.db2.gz ZNFXRCZZTXAUOJ-OAQYLSRUSA-N 1 2 422.554 3.445 50 10 HGCALO COc1ccc(N2CC[NH+](CCCn3c(=O)c4ccccc4[nH]c3=S)CC2)cc1 ZINC000004113210 568944179 /nfs/dbraw/zinc/94/41/79/568944179.db2.gz XHRHGDGNDWREOG-UHFFFAOYSA-N 1 2 410.543 3.280 50 10 HGCALO Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1C ZINC000016838340 569264063 /nfs/dbraw/zinc/26/40/63/569264063.db2.gz KGOPFFAZOQQVAE-DEOSSOPVSA-N 1 2 407.558 3.489 50 10 HGCALO COc1ccc(C2=NN(c3ccccc3)C(=O)C2=C(C)NCCc2c[nH]c[nH+]2)cc1 ZINC000095483242 559081314 /nfs/dbraw/zinc/08/13/14/559081314.db2.gz HYVRMLNQRSNFSH-PGMHBOJBSA-N 1 2 401.470 3.276 50 10 HGCALO COc1ccc(C2=NN(c3ccccc3)C(=O)C2=C(C)NCCc2c[nH+]c[nH]2)cc1 ZINC000095483242 559081316 /nfs/dbraw/zinc/08/13/16/559081316.db2.gz HYVRMLNQRSNFSH-PGMHBOJBSA-N 1 2 401.470 3.276 50 10 HGCALO COc1cc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)ccc1O ZINC000020289412 568597788 /nfs/dbraw/zinc/59/77/88/568597788.db2.gz WBVHJWKACMUXRO-XSFVSMFZSA-N 1 2 409.511 3.189 50 10 HGCALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3cccc(C)c3)CC2)cc1 ZINC000001142300 536704272 /nfs/dbraw/zinc/70/42/72/536704272.db2.gz TTYFPQKRKFSUNY-UHFFFAOYSA-N 1 2 400.486 3.459 50 10 HGCALO O=[N+]([O-])c1ccccc1CN1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000001217233 557246341 /nfs/dbraw/zinc/24/63/41/557246341.db2.gz LEGYLLAHVAFQNP-UHFFFAOYSA-N 1 2 406.280 3.381 50 10 HGCALO O=[N+]([O-])c1ccccc1C[NH+]1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000001217233 557246345 /nfs/dbraw/zinc/24/63/45/557246345.db2.gz LEGYLLAHVAFQNP-UHFFFAOYSA-N 1 2 406.280 3.381 50 10 HGCALO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]Cc1cccc(OC)c1 ZINC000009060328 557821112 /nfs/dbraw/zinc/82/11/12/557821112.db2.gz HLOPEXYOARGJIR-STZFKDTASA-N 1 2 411.433 3.164 50 10 HGCALO Cn1cc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)c2ccccc21 ZINC000019891141 558303162 /nfs/dbraw/zinc/30/31/62/558303162.db2.gz YFQWFVCHWUYDGJ-AQTBWJFISA-N 1 2 401.557 3.102 50 10 HGCALO COc1ccc2c(/C=C3/SC(=S)N(CCC[NH+]4CCOCC4)C3=O)c[nH]c2c1 ZINC000013692752 558574173 /nfs/dbraw/zinc/57/41/73/558574173.db2.gz LRNBMUORZLYIPU-WOJGMQOQSA-N 1 2 417.556 3.100 50 10 HGCALO COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(C)CC4)c23)c1 ZINC000019367729 558877055 /nfs/dbraw/zinc/87/70/55/558877055.db2.gz VNYLEZSMLMHHHP-UHFFFAOYSA-N 1 2 410.470 3.134 50 10 HGCALO COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CC[NH+](C)CC4)c23)c1 ZINC000019367729 558877058 /nfs/dbraw/zinc/87/70/58/558877058.db2.gz VNYLEZSMLMHHHP-UHFFFAOYSA-N 1 2 410.470 3.134 50 10 HGCALO CN(C)c1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000035404341 569035718 /nfs/dbraw/zinc/03/57/18/569035718.db2.gz VWNZZVZIZCNATL-UHFFFAOYSA-N 1 2 415.541 3.344 50 10 HGCALO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccccc4)c3)CC2)cc1 ZINC000035404341 569035719 /nfs/dbraw/zinc/03/57/19/569035719.db2.gz VWNZZVZIZCNATL-UHFFFAOYSA-N 1 2 415.541 3.344 50 10 HGCALO Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1C ZINC000016838338 569264054 /nfs/dbraw/zinc/26/40/54/569264054.db2.gz KGOPFFAZOQQVAE-XMMPIXPASA-N 1 2 407.558 3.489 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1 ZINC000005032856 132298912 /nfs/dbraw/zinc/29/89/12/132298912.db2.gz GHHSZGIAJRFGEP-QGOAFFKASA-N 1 2 412.490 3.416 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000005041016 132299164 /nfs/dbraw/zinc/29/91/64/132299164.db2.gz QFQGLXWXXXFPAQ-DTQAZKPQSA-N 1 2 412.490 3.416 50 10 HGCALO CN(C)c1ccc([C@H](CNC(=O)Cc2ccc(Cl)cc2)[NH+]2CCOCC2)cc1 ZINC000020603809 522247447 /nfs/dbraw/zinc/24/74/47/522247447.db2.gz FGXUYBKNBPJSAZ-NRFANRHFSA-N 1 2 401.938 3.138 50 10 HGCALO CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733236 557807097 /nfs/dbraw/zinc/80/70/97/557807097.db2.gz MNWIOHHFEYGSPE-XMMPIXPASA-N 1 2 423.557 3.269 50 10 HGCALO CC[C@@H](C)N1C(=O)/C(=C/N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S ZINC000030819336 558738861 /nfs/dbraw/zinc/73/88/61/558738861.db2.gz NLBMUJUDJNXAQW-IIMQCXAKSA-N 1 2 419.572 3.033 50 10 HGCALO O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1ccn2cc[nH+]c2c1 ZINC000084350117 568947040 /nfs/dbraw/zinc/94/70/40/568947040.db2.gz VDSMLKWAXQQNEI-UHFFFAOYSA-N 1 2 404.392 3.120 50 10 HGCALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3ccc(F)cc3)CC2)cc1 ZINC000008582981 536704058 /nfs/dbraw/zinc/70/40/58/536704058.db2.gz XJWWATVFZGZLLU-UHFFFAOYSA-N 1 2 404.449 3.290 50 10 HGCALO Cc1cc(C(=O)CSc2[nH+]cnc3c2cnn3C)c(C)n1-c1ccc2c(c1)OCO2 ZINC000011495034 559078419 /nfs/dbraw/zinc/07/84/19/559078419.db2.gz CPYHJJOPAOEBON-UHFFFAOYSA-N 1 2 421.482 3.475 50 10 HGCALO CN(C)c1ccc([C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)[NH+]2CCOCC2)cc1 ZINC000021042677 568659936 /nfs/dbraw/zinc/65/99/36/568659936.db2.gz SRBOTXSOJWHJDS-HPIWNNMISA-N 1 2 411.590 3.459 50 10 HGCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000052537594 568769728 /nfs/dbraw/zinc/76/97/28/568769728.db2.gz SSAGTXKWHVQJRO-UHFFFAOYSA-N 1 2 409.408 3.355 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(C3CCCCC3)C2=O)cc1 ZINC000006740813 569106713 /nfs/dbraw/zinc/10/67/13/569106713.db2.gz BTNOXTXNXLYKFU-NBVRZTHBSA-N 1 2 400.548 3.405 50 10 HGCALO Cc1cc(C)cc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000016838302 569263985 /nfs/dbraw/zinc/26/39/85/569263985.db2.gz CRKDSWJTIWXJHZ-XMMPIXPASA-N 1 2 407.558 3.489 50 10 HGCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(Cl)c(C)c4)C3=O)CC2)cc1 ZINC000002233628 132250042 /nfs/dbraw/zinc/25/00/42/132250042.db2.gz RPDYEDCJIIRYAX-FQEVSTJZSA-N 1 2 413.905 3.111 50 10 HGCALO CN1CCCc2cc([C@H](CNC(=O)Nc3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000035597180 536397755 /nfs/dbraw/zinc/39/77/55/536397755.db2.gz PGNVBNCBJAKENY-QFIPXVFZSA-N 1 2 412.509 3.403 50 10 HGCALO COc1ccc(N2CC[NH+](CC(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000034685220 557388262 /nfs/dbraw/zinc/38/82/62/557388262.db2.gz XTTGLQGMAPYYRD-UHFFFAOYSA-N 1 2 407.436 3.152 50 10 HGCALO COc1ccc(N2N=C(c3ccccc3)C(=C(C)NCCc3c[nH]c[nH+]3)C2=O)cc1 ZINC000004736925 557589219 /nfs/dbraw/zinc/58/92/19/557589219.db2.gz FHYXFFGQSLHNJR-PGMHBOJBSA-N 1 2 401.470 3.276 50 10 HGCALO COc1ccc(N2N=C(c3ccccc3)C(=C(C)NCCc3c[nH+]c[nH]3)C2=O)cc1 ZINC000004736925 557589221 /nfs/dbraw/zinc/58/92/21/557589221.db2.gz FHYXFFGQSLHNJR-PGMHBOJBSA-N 1 2 401.470 3.276 50 10 HGCALO CC(=O)Nc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000019943474 558314248 /nfs/dbraw/zinc/31/42/48/558314248.db2.gz CJBXNVULPDLIST-RCCKNPSSSA-N 1 2 420.538 3.433 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000005024857 559229967 /nfs/dbraw/zinc/22/99/67/559229967.db2.gz MYEPPBJIQSGJQI-CAPFRKAQSA-N 1 2 406.486 3.150 50 10 HGCALO COc1cc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)ccc1OC(C)C ZINC000098002415 560759079 /nfs/dbraw/zinc/75/90/79/560759079.db2.gz RFICGEROLSXXRG-QGOAFFKASA-N 1 2 422.572 3.016 50 10 HGCALO COc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c(OC)c1 ZINC000020064972 568587061 /nfs/dbraw/zinc/58/70/61/568587061.db2.gz NRIMKACVIDJBBV-KGENOOAVSA-N 1 2 423.538 3.492 50 10 HGCALO COc1ccc(N2CC[NH+](CC(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 ZINC000057362860 568829131 /nfs/dbraw/zinc/82/91/31/568829131.db2.gz IENTUVBIFDFEGO-UHFFFAOYSA-N 1 2 407.558 3.299 50 10 HGCALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(OC)c(OC)c4)no3)CC2)cc1 ZINC000053771374 569032950 /nfs/dbraw/zinc/03/29/50/569032950.db2.gz QZRGGRCWLXEMRD-UHFFFAOYSA-N 1 2 410.474 3.085 50 10 HGCALO CCOc1ccc(/C=C2\SC(=S)N(CCC[NH+]3CCOCC3)C2=O)cc1OC ZINC000013788416 558593747 /nfs/dbraw/zinc/59/37/47/558593747.db2.gz MCZTVBSWZUUBJI-JXAWBTAJSA-N 1 2 422.572 3.017 50 10 HGCALO O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(O)c(C[NH+]3CCOCC3)c2o1 ZINC000020412392 568605413 /nfs/dbraw/zinc/60/54/13/568605413.db2.gz UZHHMQJLLLXPIO-UHFFFAOYSA-N 1 2 405.406 3.104 50 10 biogenic HGCALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CCN(c3ccc(OC)cc3)CC2)c1C ZINC000057483893 568841662 /nfs/dbraw/zinc/84/16/62/568841662.db2.gz HYNFVUKQWQNNLB-QGZVFWFLSA-N 1 2 413.518 3.210 50 10 HGCALO COc1cc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)ccc1OCc1ccccc1 ZINC000019842427 558294625 /nfs/dbraw/zinc/29/46/25/558294625.db2.gz SOXZVFQMBAPQRW-QNGOZBTKSA-N 1 2 423.538 3.492 50 10 HGCALO Cc1cc(C)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000016838304 569263992 /nfs/dbraw/zinc/26/39/92/569263992.db2.gz CRKDSWJTIWXJHZ-DEOSSOPVSA-N 1 2 407.558 3.489 50 10 HGCALO CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1 ZINC000022733239 557807163 /nfs/dbraw/zinc/80/71/63/557807163.db2.gz MNWIOHHFEYGSPE-DEOSSOPVSA-N 1 2 423.557 3.269 50 10 HGCALO COc1ccc2[nH]cc(/C=C3/SC(=S)N(CCC[NH+]4CCOCC4)C3=O)c2c1 ZINC000013725941 558584329 /nfs/dbraw/zinc/58/43/29/558584329.db2.gz KPJNNZJVVODMNQ-WOJGMQOQSA-N 1 2 417.556 3.100 50 10 HGCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3OCC(F)(F)F)CC2)cc1 ZINC000025051351 558628852 /nfs/dbraw/zinc/62/88/52/558628852.db2.gz GZFLNSKYBLONJX-UHFFFAOYSA-N 1 2 423.435 3.397 50 10 HGCALO C[C@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2ccccc2Cl)SC1=S ZINC000033583493 559216050 /nfs/dbraw/zinc/21/60/50/559216050.db2.gz PBPZVVYPXRTQQN-SHLUWWQESA-N 1 2 420.947 3.012 50 10 HGCALO C[C@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2ccccc2Cl)SC1=S ZINC000033583493 559216052 /nfs/dbraw/zinc/21/60/52/559216052.db2.gz PBPZVVYPXRTQQN-SHLUWWQESA-N 1 2 420.947 3.012 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000018127398 560779396 /nfs/dbraw/zinc/77/93/96/560779396.db2.gz GDOHACBHOQSRMJ-XMHGGMMESA-N 1 2 424.526 3.285 50 10 HGCALO C[N@H+](CCc1cnccn1)Cc1cc(Br)cc(Br)c1O ZINC000095468646 568625320 /nfs/dbraw/zinc/62/53/20/568625320.db2.gz NTRHYWHWDPGKFT-UHFFFAOYSA-N 1 2 401.102 3.382 50 10 HGCALO C[N@@H+](CCc1cnccn1)Cc1cc(Br)cc(Br)c1O ZINC000095468646 568625323 /nfs/dbraw/zinc/62/53/23/568625323.db2.gz NTRHYWHWDPGKFT-UHFFFAOYSA-N 1 2 401.102 3.382 50 10 HGCALO CC[NH+]1CCN(Cc2c(O)ccc3cc(-c4ccc(OC)cc4OC)c(=O)oc32)CC1 ZINC000020612239 568637546 /nfs/dbraw/zinc/63/75/46/568637546.db2.gz XILRXISASWXWGU-UHFFFAOYSA-N 1 2 424.497 3.320 50 10 biogenic HGCALO O=C(c1coc2ccc(O)c(C[NH+]3CCN(c4cnccn4)CC3)c12)c1ccccc1 ZINC000253404021 569388906 /nfs/dbraw/zinc/38/89/06/569388906.db2.gz HPMKCPFSCMYRLP-UHFFFAOYSA-N 1 2 414.465 3.482 50 10 HGCALO COc1cccc(/C=C2\SC(=S)N(CC[NH+]3CCOCC3)C2=O)c1OC(C)C ZINC000012913878 569404923 /nfs/dbraw/zinc/40/49/23/569404923.db2.gz PNVCGTJWYHWWNQ-LGMDPLHJSA-N 1 2 422.572 3.016 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000002303198 132251948 /nfs/dbraw/zinc/25/19/48/132251948.db2.gz OQGHQSWLNHECEU-RGEXLXHISA-N 1 2 408.458 3.120 50 10 HGCALO COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)C2=C(C)NCCc2c[nH]c[nH+]2)cc1 ZINC000004736934 557589173 /nfs/dbraw/zinc/58/91/73/557589173.db2.gz PZXHVTQNJZATJO-QNGOZBTKSA-N 1 2 419.460 3.415 50 10 HGCALO COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)C2=C(C)NCCc2c[nH+]c[nH]2)cc1 ZINC000004736934 557589176 /nfs/dbraw/zinc/58/91/76/557589176.db2.gz PZXHVTQNJZATJO-QNGOZBTKSA-N 1 2 419.460 3.415 50 10 HGCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(Cl)c(C)c4)C3=O)CC2)cc1 ZINC000020190306 558344599 /nfs/dbraw/zinc/34/45/99/558344599.db2.gz RPDYEDCJIIRYAX-HXUWFJFHSA-N 1 2 413.905 3.111 50 10 HGCALO CCCN1C(=O)/C(=C/N(CC[NH+]2CCOCC2)Cc2ccccc2F)SC1=S ZINC000020625224 558394677 /nfs/dbraw/zinc/39/46/77/558394677.db2.gz VDNKESBVBWKXRF-SDXDJHTJSA-N 1 2 423.579 3.072 50 10 HGCALO CN(C)c1ccc([C@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)[NH+]2CCOCC2)cc1 ZINC000021042683 568659867 /nfs/dbraw/zinc/65/98/67/568659867.db2.gz SRBOTXSOJWHJDS-SBTPEUDISA-N 1 2 411.590 3.459 50 10 HGCALO C[NH+]1CCN(c2cc(NCc3ccco3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1 ZINC000006662619 132312823 /nfs/dbraw/zinc/31/28/23/132312823.db2.gz QRUJGFANUUNYTP-UHFFFAOYSA-N 1 2 416.481 3.001 50 10 HGCALO CCCc1c(C)c2ccc(O)c(C[NH+]3CCN(C(=O)c4ccco4)CC3)c2oc1=O ZINC000015834022 569012786 /nfs/dbraw/zinc/01/27/86/569012786.db2.gz TZSDSRGPVQDBDQ-UHFFFAOYSA-N 1 2 410.470 3.311 50 10 HGCALO CCOc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000016838275 569264040 /nfs/dbraw/zinc/26/40/40/569264040.db2.gz UASYVRJIXZRLGT-HSZRJFAPSA-N 1 2 423.557 3.271 50 10 HGCALO CN1CCCc2cc([C@@H](CNC(=O)CCc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000016838306 569264085 /nfs/dbraw/zinc/26/40/85/569264085.db2.gz LFJDHWPTCMAFBW-XMMPIXPASA-N 1 2 407.558 3.191 50 10 HGCALO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000001175930 132240445 /nfs/dbraw/zinc/24/04/45/132240445.db2.gz YYNTVEQXENLTEN-NBVRZTHBSA-N 1 2 418.428 3.349 50 10 HGCALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3ccc(C)cc3)CC2)cc1 ZINC000004323008 536703691 /nfs/dbraw/zinc/70/36/91/536703691.db2.gz ALGVLWHVAOKBHH-UHFFFAOYSA-N 1 2 400.486 3.459 50 10 HGCALO C[NH+]1CCN(c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)CC1 ZINC000013546793 558538047 /nfs/dbraw/zinc/53/80/47/558538047.db2.gz YBRCFBIPFCDMKM-VBKFSLOCSA-N 1 2 414.849 3.192 50 10 HGCALO COc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1OC ZINC000020289419 568597772 /nfs/dbraw/zinc/59/77/72/568597772.db2.gz XGYTYYKTOUXAKA-RCCKNPSSSA-N 1 2 423.538 3.492 50 10 HGCALO CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CCN(c3ccc(OC)cc3)CC2)c1C ZINC000057483895 568841578 /nfs/dbraw/zinc/84/15/78/568841578.db2.gz HYNFVUKQWQNNLB-KRWDZBQOSA-N 1 2 413.518 3.210 50 10 HGCALO O=C(CN1CCCc2cc(OC(F)(F)F)ccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000029924516 568851806 /nfs/dbraw/zinc/85/18/06/568851806.db2.gz NCXAICFAYIYGAF-UHFFFAOYSA-N 1 2 420.435 3.082 50 10 HGCALO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](Cc2c(O)ccc3c4c(c(=O)oc32)CCCC4)C1 ZINC000524729518 569051641 /nfs/dbraw/zinc/05/16/41/569051641.db2.gz WOQOFFHMNNRJSM-CVEARBPZSA-N 1 2 418.493 3.158 50 10 biogenic HGCALO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](Cc2c(O)ccc3c4c(c(=O)oc32)CCCC4)C1 ZINC000524729518 569051642 /nfs/dbraw/zinc/05/16/42/569051642.db2.gz WOQOFFHMNNRJSM-CVEARBPZSA-N 1 2 418.493 3.158 50 10 biogenic HGCALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(N5CCCC5)nc4)no3)CC2)cc1 ZINC000065215880 569197618 /nfs/dbraw/zinc/19/76/18/569197618.db2.gz WMCRHYLXSUMITB-UHFFFAOYSA-N 1 2 420.517 3.063 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1 ZINC000005947557 132308797 /nfs/dbraw/zinc/30/87/97/132308797.db2.gz PKSOCWXMKVPRCA-RGEXLXHISA-N 1 2 408.458 3.120 50 10 HGCALO O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3cc(Br)ccc3O)CC2)cc1 ZINC000001218024 557247199 /nfs/dbraw/zinc/24/71/99/557247199.db2.gz OCQZZHCIPSZUPI-UHFFFAOYSA-N 1 2 406.280 3.381 50 10 HGCALO O=[N+]([O-])c1ccc(C[NH+]2CCN(Cc3cc(Br)ccc3O)CC2)cc1 ZINC000001218024 557247203 /nfs/dbraw/zinc/24/72/03/557247203.db2.gz OCQZZHCIPSZUPI-UHFFFAOYSA-N 1 2 406.280 3.381 50 10 HGCALO COc1ccc(CN2CC[NH+](Cc3cc(Br)ccc3O)CC2)cc1OC ZINC000019361429 558876359 /nfs/dbraw/zinc/87/63/59/558876359.db2.gz JCIASQYLUWYITH-UHFFFAOYSA-N 1 2 421.335 3.490 50 10 HGCALO COc1ccc(C[NH+]2CCN(Cc3cc(Br)ccc3O)CC2)cc1OC ZINC000019361429 558876361 /nfs/dbraw/zinc/87/63/61/558876361.db2.gz JCIASQYLUWYITH-UHFFFAOYSA-N 1 2 421.335 3.490 50 10 HGCALO COc1ccc2c3c(n(CCc4c[nH+]c[nH]4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404801 568492439 /nfs/dbraw/zinc/49/24/39/568492439.db2.gz LHBHDLGUPZSVIQ-UHFFFAOYSA-N 1 2 401.422 3.196 50 10 biogenic HGCALO COc1ccc2c3c(n(CCc4c[nH]c[nH+]4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404801 568492440 /nfs/dbraw/zinc/49/24/40/568492440.db2.gz LHBHDLGUPZSVIQ-UHFFFAOYSA-N 1 2 401.422 3.196 50 10 biogenic HGCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(C)CC4)c23)cc1OC ZINC000218083059 568925404 /nfs/dbraw/zinc/92/54/04/568925404.db2.gz MQXJHIGSMUOQME-UHFFFAOYSA-N 1 2 410.470 3.134 50 10 biogenic HGCALO COc1ccc(C(=O)c2coc3ccc(O)c(CN4CC[NH+](C)CC4)c23)cc1OC ZINC000218083059 568925407 /nfs/dbraw/zinc/92/54/07/568925407.db2.gz MQXJHIGSMUOQME-UHFFFAOYSA-N 1 2 410.470 3.134 50 10 biogenic HGCALO COc1ccc(N2CC[NH+](CC3=CC(C)(C)N4C(=O)C(=O)c5cccc3c54)CC2)cc1 ZINC000253495944 569381832 /nfs/dbraw/zinc/38/18/32/569381832.db2.gz XAPZWTUXIGUSLE-UHFFFAOYSA-N 1 2 417.509 3.222 50 10 HGCALO CCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000016838342 132464368 /nfs/dbraw/zinc/46/43/68/132464368.db2.gz VGMXIXHGBMHEIZ-XMMPIXPASA-N 1 2 423.557 3.271 50 10 HGCALO O=C(CN1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1)N1CCCCC1 ZINC000023254144 558546137 /nfs/dbraw/zinc/54/61/37/558546137.db2.gz YEXMKCXPYZVYOT-UHFFFAOYSA-N 1 2 401.938 3.329 50 10 HGCALO COc1ccc(N2CC[NH+](CC(=O)Nc3cccc(Br)c3)CC2)cc1 ZINC000058127011 558900155 /nfs/dbraw/zinc/90/01/55/558900155.db2.gz UZMDMFRFRPRPHB-UHFFFAOYSA-N 1 2 404.308 3.218 50 10 HGCALO [NH2+]=C1Nc2nc3cc4c(cc3n2[C@H](c2cc(Cl)cc(Cl)c2O)N1)OCCCO4 ZINC000012550430 568853085 /nfs/dbraw/zinc/85/30/85/568853085.db2.gz IBRYRTHFXVBQEW-MRXNPFEDSA-N 1 2 420.256 3.306 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3cccc(OC)c3)C2=O)cc1 ZINC000002355203 132253248 /nfs/dbraw/zinc/25/32/48/132253248.db2.gz CPCJZUZSRSQFIM-XMHGGMMESA-N 1 2 424.526 3.285 50 10 HGCALO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1C(C)C ZINC000022308848 558477473 /nfs/dbraw/zinc/47/74/73/558477473.db2.gz FHFUHSODJLJXOO-UHFFFAOYSA-N 1 2 406.523 3.470 50 10 HGCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000015401561 558737884 /nfs/dbraw/zinc/73/78/84/558737884.db2.gz NMVUHTMHJNFSEB-XMHGGMMESA-N 1 2 408.483 3.383 50 10 HGCALO CCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000016838344 569264022 /nfs/dbraw/zinc/26/40/22/569264022.db2.gz VGMXIXHGBMHEIZ-DEOSSOPVSA-N 1 2 423.557 3.271 50 10 HGCALO COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)CC2)cc1 ZINC000025480756 524432316 /nfs/dbraw/zinc/43/23/16/524432316.db2.gz GOGXQTKCZRQCQO-HXUWFJFHSA-N 1 2 413.905 3.111 50 10 HGCALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccc(N(C)C)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000057270707 568825403 /nfs/dbraw/zinc/82/54/03/568825403.db2.gz ONVOVSIOPMECIP-JOCHJYFZSA-N 1 2 422.529 3.056 50 10 HGCALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccc(N(C)C)cc2)NC(=O)N[C@@H]1c1ccccc1 ZINC000057270707 568825404 /nfs/dbraw/zinc/82/54/04/568825404.db2.gz ONVOVSIOPMECIP-JOCHJYFZSA-N 1 2 422.529 3.056 50 10 HGCALO [NH2+]=C1Nc2nc3cc4c(cc3n2[C@@H](c2cc(Cl)cc(Cl)c2O)N1)OCCCO4 ZINC000012550427 568853076 /nfs/dbraw/zinc/85/30/76/568853076.db2.gz IBRYRTHFXVBQEW-INIZCTEOSA-N 1 2 420.256 3.306 50 10 HGCALO O=C1c2ccccc2N[C@@H](c2cc(Cl)ccc2O)N1CCC[NH+]1CCOCC1 ZINC000012609184 568871399 /nfs/dbraw/zinc/87/13/99/568871399.db2.gz OASGWFCSWKTHNJ-HXUWFJFHSA-N 1 2 401.894 3.334 50 10 HGCALO COc1ccc(N2CC[NH+](CC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)CC2)cc1 ZINC000089575718 569070465 /nfs/dbraw/zinc/07/04/65/569070465.db2.gz GDNIAHZSXDMYIN-JOCHJYFZSA-N 1 2 411.546 3.297 50 10 HGCALO COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3=O)CC2)cc1 ZINC000002620471 132255680 /nfs/dbraw/zinc/25/56/80/132255680.db2.gz GOGXQTKCZRQCQO-FQEVSTJZSA-N 1 2 413.905 3.111 50 10 HGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3OC)C2=O)cc1 ZINC000009076622 132335530 /nfs/dbraw/zinc/33/55/30/132335530.db2.gz MTYLFVFKTZWTEM-SAPNQHFASA-N 1 2 424.526 3.285 50 10 HGCALO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1C(C)C ZINC000022008624 558457516 /nfs/dbraw/zinc/45/75/16/558457516.db2.gz GRDWHHPSLVROHY-UHFFFAOYSA-N 1 2 409.596 3.062 50 10 HGCALO O=C1C(=CNCCCn2cc[nH+]c2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000100478141 559207857 /nfs/dbraw/zinc/20/78/57/559207857.db2.gz GDWDWBKFTTVMIF-HMMYKYKNSA-N 1 2 416.441 3.106 50 10 HGCALO CC[NH+]1CCN(Cc2c(O)ccc3cc(-c4cc(OC)ccc4OC)c(=O)oc32)CC1 ZINC000020755932 568641491 /nfs/dbraw/zinc/64/14/91/568641491.db2.gz WFNXXCNANCHJHN-UHFFFAOYSA-N 1 2 424.497 3.320 50 10 biogenic HGCALO CN1CCCc2cc([C@H](CNC(=O)CCc3ccccc3)[NH+]3CCOCC3)ccc21 ZINC000016838308 569264028 /nfs/dbraw/zinc/26/40/28/569264028.db2.gz LFJDHWPTCMAFBW-DEOSSOPVSA-N 1 2 407.558 3.191 50 10 HGCALO O=C(c1ccco1)c1coc2ccc(O)c(C[NH+]3CCN(c4cnccn4)CC3)c12 ZINC000252496563 569290911 /nfs/dbraw/zinc/29/09/11/569290911.db2.gz PLOJBXJLKRQLFR-UHFFFAOYSA-N 1 2 404.426 3.075 50 10 biogenic HGCALO COC(=O)Cc1c(C)c2ccc(O)c(C[NH2+]Cc3ccc(Cl)cc3)c2oc1=O ZINC000009420732 571256962 /nfs/dbraw/zinc/25/69/62/571256962.db2.gz AOCWLLUGRODODN-UHFFFAOYSA-N 1 2 401.846 3.466 50 10 HGCALO COc1ccc(N2CC[NH+](Cc3cccn3-c3nnc(N4CCCC4)s3)CC2)cc1 ZINC000020576531 524428760 /nfs/dbraw/zinc/42/87/60/524428760.db2.gz QKXQEZLEELCWPY-UHFFFAOYSA-N 1 2 424.574 3.260 50 10 HGCALO C[C@@H](C(=O)NCCc1c[nH+]c[nH]1)N1C(=O)C(=Cc2ccccc2Cl)SC1=S ZINC000033583489 559216059 /nfs/dbraw/zinc/21/60/59/559216059.db2.gz PBPZVVYPXRTQQN-LWHXSLQUSA-N 1 2 420.947 3.012 50 10 HGCALO C[C@@H](C(=O)NCCc1c[nH]c[nH+]1)N1C(=O)C(=Cc2ccccc2Cl)SC1=S ZINC000033583489 559216061 /nfs/dbraw/zinc/21/60/61/559216061.db2.gz PBPZVVYPXRTQQN-LWHXSLQUSA-N 1 2 420.947 3.012 50 10 HGCALO Cc1ccccc1OCC(=O)NCc1ccc(N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000064756263 569089929 /nfs/dbraw/zinc/08/99/29/569089929.db2.gz ZQWUEJZHQHOTIG-UHFFFAOYSA-N 1 2 416.525 3.412 50 10 HGCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1OC ZINC000004736904 557589226 /nfs/dbraw/zinc/58/92/26/557589226.db2.gz WDGQQBFSVNWWOT-JCMHNJIXSA-N 1 2 423.469 3.033 50 10 HGCALO COc1ccc(OC)c(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c1 ZINC000013839879 558597150 /nfs/dbraw/zinc/59/71/50/558597150.db2.gz VINJZYBAPQMALO-QNGOZBTKSA-N 1 2 423.538 3.492 50 10 HGCALO COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)c4cccs4)CC3)c2c1 ZINC000025666676 558647173 /nfs/dbraw/zinc/64/71/73/558647173.db2.gz XZAJBRACULIGSJ-UHFFFAOYSA-N 1 2 418.540 3.122 50 10 HGCALO COc1ccc(CN2CC[NH+](Cc3cc(Br)ccc3O)CC2)c(OC)c1 ZINC000019361430 558876398 /nfs/dbraw/zinc/87/63/98/558876398.db2.gz LDCDUMXMBXYQFB-UHFFFAOYSA-N 1 2 421.335 3.490 50 10 HGCALO COc1ccc(C[NH+]2CCN(Cc3cc(Br)ccc3O)CC2)c(OC)c1 ZINC000019361430 558876399 /nfs/dbraw/zinc/87/63/99/558876399.db2.gz LDCDUMXMBXYQFB-UHFFFAOYSA-N 1 2 421.335 3.490 50 10 HGCALO C[NH+]1CCN(Cc2c(O)ccc3c(-c4cc5ccccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605023 568636214 /nfs/dbraw/zinc/63/62/14/568636214.db2.gz OCCOMEQHDOXWES-UHFFFAOYSA-N 1 2 418.449 3.019 50 10 HGCALO COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(c4[nH]c5ccccc5[nH+]4)C3)CC2)cc1 ZINC000021159253 568674212 /nfs/dbraw/zinc/67/42/12/568674212.db2.gz BWRZBXKCVVVDAL-GOSISDBHSA-N 1 2 419.529 3.137 50 10 HGCALO O=C1C(=CNCCc2c[nH]c[nH+]2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000003770732 568868271 /nfs/dbraw/zinc/86/82/71/568868271.db2.gz QJOAAKZGKSIITQ-DHZHZOJOSA-N 1 2 406.393 3.001 50 10 HGCALO O=C1C(=CNCCc2c[nH+]c[nH]2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000003770732 568868273 /nfs/dbraw/zinc/86/82/73/568868273.db2.gz QJOAAKZGKSIITQ-DHZHZOJOSA-N 1 2 406.393 3.001 50 10 HGCALO O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCCn1cc[nH+]c1 ZINC000006660760 569084926 /nfs/dbraw/zinc/08/49/26/569084926.db2.gz MPGUSXRYOMFMCP-VKAVYKQESA-N 1 2 414.556 3.071 50 10 HGCALO CCCc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524730577 569211994 /nfs/dbraw/zinc/21/19/94/569211994.db2.gz NUHMKUJIXHDJFR-WBVHZDCISA-N 1 2 406.482 3.232 50 10 biogenic HGCALO CCCc1cc(=O)oc2c1ccc(O)c2C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524730577 569211995 /nfs/dbraw/zinc/21/19/95/569211995.db2.gz NUHMKUJIXHDJFR-WBVHZDCISA-N 1 2 406.482 3.232 50 10 biogenic HGCALO CN1CCCc2cc([C@H](CNC(=O)c3ccc(F)c(F)c3)[NH+]3CCOCC3)ccc21 ZINC000013008340 569406887 /nfs/dbraw/zinc/40/68/87/569406887.db2.gz XFBKOACCDRQXMF-QFIPXVFZSA-N 1 2 415.484 3.151 50 10 HGCALO Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000001093854 132236894 /nfs/dbraw/zinc/23/68/94/132236894.db2.gz VKNMZUCCYVZESK-SFQUDFHCSA-N 1 2 404.401 3.295 50 10 HGCALO COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000020603819 524198023 /nfs/dbraw/zinc/19/80/23/524198023.db2.gz OCUFTCRIIVFYEA-FQEVSTJZSA-N 1 2 417.937 3.218 50 10 HGCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1ccc(OC)cc1 ZINC000009059744 557820962 /nfs/dbraw/zinc/82/09/62/557820962.db2.gz IAZCYOSWMCHCLA-JWGURIENSA-N 1 2 407.470 3.067 50 10 HGCALO CCOC(=O)C1CC[NH+](CN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)CC1 ZINC000020028782 558323142 /nfs/dbraw/zinc/32/31/42/558323142.db2.gz WLMOXSANKLBEPU-SFQUDFHCSA-N 1 2 420.556 3.129 50 10 HGCALO COc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c(OC)c1 ZINC000013943130 558605179 /nfs/dbraw/zinc/60/51/79/558605179.db2.gz NRIMKACVIDJBBV-STZFKDTASA-N 1 2 423.538 3.492 50 10 HGCALO COc1cccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)c1OC ZINC000027572074 558675353 /nfs/dbraw/zinc/67/53/53/558675353.db2.gz YAJOZPWDKPEONH-HKWRFOASSA-N 1 2 423.538 3.492 50 10 HGCALO CN(C)c1ccc(CNC(=O)C2CCN(c3cc(N4CCCCC4)[nH+]cn3)CC2)cc1 ZINC000065237150 569202745 /nfs/dbraw/zinc/20/27/45/569202745.db2.gz RSNMLDPFZSQFAX-UHFFFAOYSA-N 1 2 422.577 3.066 50 10 HGCALO CN(C)c1ccc(CNC(=O)C2CCN(c3cc(N4CCCCC4)nc[nH+]3)CC2)cc1 ZINC000065237150 569202746 /nfs/dbraw/zinc/20/27/46/569202746.db2.gz RSNMLDPFZSQFAX-UHFFFAOYSA-N 1 2 422.577 3.066 50 10 HGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccccc3)c3cccnc3)CC2)cc1 ZINC000016953879 569268447 /nfs/dbraw/zinc/26/84/47/569268447.db2.gz LXPFKONXNANTOD-DEOSSOPVSA-N 1 2 416.525 3.384 50 10 HGCALO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCN(C)CC4)c32)cc1 ZINC000019794012 569430071 /nfs/dbraw/zinc/43/00/71/569430071.db2.gz UOKBUZASIGPLHL-UHFFFAOYSA-N 1 2 409.486 3.455 50 10 HGCALO