smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC[C@H]2CO[C@]3(C2)COCCN(c2cc(OC4CC[NH+](C)CC4)cc[nH+]2)C3)nn1 ZINC001164636784 719266118 /nfs/dbraw/zinc/26/61/18/719266118.db2.gz KCFSVDWGVRRBEX-CPJSRVTESA-N 2 0 468.602 2.377 20 0 JEADRP C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(c3nccc(N4CCC([NH3+])CC4)n3)CC2)c2ccccc21 ZINC001164687186 719673150 /nfs/dbraw/zinc/67/31/50/719673150.db2.gz ZWQQBMAMUZMILL-NRFANRHFSA-N 2 0 491.684 2.498 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@@H]4COC[C@]4(C(=O)NCCc4ccccc4)C3)c2)CC1 ZINC001164855704 720817223 /nfs/dbraw/zinc/81/72/23/720817223.db2.gz YHWDIIQAYSYLSN-QFQXNSOFSA-N 2 0 450.583 2.366 20 0 JEADRP c1ncn(C[C@@H]2C[C@@H]3CN(c4ccc(OCC5CC[NH2+]CC5)cn4)CC[C@H]3[N@H+]2CC2CC2)n1 ZINC001164751875 720859675 /nfs/dbraw/zinc/85/96/75/720859675.db2.gz RJIXBXSTTDVQEV-AOHZBQACSA-N 2 0 451.619 2.431 20 0 JEADRP c1ncn(C[C@@H]2C[C@H]3CN(c4ccc(OCC5CC[NH2+]CC5)cn4)CC[C@@H]3[N@H+]2CC2CC2)n1 ZINC001164751876 720859794 /nfs/dbraw/zinc/85/97/94/720859794.db2.gz RJIXBXSTTDVQEV-FIXSFTCYSA-N 2 0 451.619 2.431 20 0 JEADRP c1cncc(COC[C@@H]2C[N@H+](CC3CC3)C[C@@]23CCN(c2ccc(N4CC[NH2+]CC4)nn2)C3)c1 ZINC001164747204 720877991 /nfs/dbraw/zinc/87/79/91/720877991.db2.gz ALTCJVVMNPGRKM-JYFHCDHNSA-N 2 0 463.630 2.036 20 0 JEADRP c1cncc(COC[C@H]2C[N@H+](CC3CC3)C[C@@]23CCN(c2ccc(N4CC[NH2+]CC4)nn2)C3)c1 ZINC001164747207 720878108 /nfs/dbraw/zinc/87/81/08/720878108.db2.gz ALTCJVVMNPGRKM-ZEQKJWHPSA-N 2 0 463.630 2.036 20 0 JEADRP c1cncc(COC[C@@H]2C[N@H+](CC3CC3)C[C@]23CCN(c2cncc(N4CC[NH2+]CC4)n2)C3)c1 ZINC001164755689 720893072 /nfs/dbraw/zinc/89/30/72/720893072.db2.gz MOFRFVYXAVDVDY-OZXSUGGESA-N 2 0 463.630 2.036 20 0 JEADRP c1cncc(COC[C@H]2C[N@H+](CC3CC3)C[C@@]23CCN(c2cncc(N4CC[NH2+]CC4)n2)C3)c1 ZINC001164755690 720893117 /nfs/dbraw/zinc/89/31/17/720893117.db2.gz MOFRFVYXAVDVDY-ZEQKJWHPSA-N 2 0 463.630 2.036 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@@H]4CCCO[C@@H]4[C@@H](NC(=O)c4cccnc4)C3)c2)CC1 ZINC001164780337 721381798 /nfs/dbraw/zinc/38/17/98/721381798.db2.gz GBXAWUJYVNNCOH-APTRMMRNSA-N 2 0 451.571 2.363 20 0 JEADRP C[NH+]1CCC(Oc2ccnc(N(C[C@@H]3CCC[C@@]4(CC[NH2+]C4)O3)S(=O)(=O)C3CC3)c2)CC1 ZINC001164949514 721991420 /nfs/dbraw/zinc/99/14/20/721991420.db2.gz GWKSXBMGOWHJQH-REWPJTCUSA-N 2 0 464.632 2.154 20 0 JEADRP O=C1OC2(CC[NH+](Cc3ccccc3)CC2)c2cnc(Cl)c(N3CCN4CC[NH2+]C[C@H]4C3)c21 ZINC001164407330 718838183 /nfs/dbraw/zinc/83/81/83/718838183.db2.gz VCZGUQVKLKGGHL-IBGZPJMESA-N 2 0 468.001 2.491 20 0 JEADRP C[NH+](C)C[C@H]1Cn2ccnc2CN(c2nccc(NC(=O)C(C)(C)C)c2C[N@@H+]2CC[C@H](CO)C2)C1 ZINC001164734375 720521134 /nfs/dbraw/zinc/52/11/34/720521134.db2.gz PVXYBYGWZVUGIF-PMACEKPBSA-N 2 0 483.661 2.275 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@H]4COC[C@]4(C(=O)NCCc4ccccc4)C3)c2)CC1 ZINC001164855701 720817121 /nfs/dbraw/zinc/81/71/21/720817121.db2.gz YHWDIIQAYSYLSN-HFZDXXHNSA-N 2 0 450.583 2.366 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@@H]4OCC[C@@H]4[C@H](C(=O)NCc4cccnc4)C3)c2)CC1 ZINC001164881336 721304853 /nfs/dbraw/zinc/30/48/53/721304853.db2.gz VOQKLIJMMGENHJ-ZLNRFVROSA-N 2 0 451.571 2.107 20 0 JEADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(-n2cc3c(nc2=NCC2CC2)[C@H]2C[NH2+]C[C@H]2S(=O)(=O)C3)nc1 ZINC001164790455 721475995 /nfs/dbraw/zinc/47/59/95/721475995.db2.gz DTKHEMCEFXYMKI-YTFSRNRJSA-N 2 0 496.681 2.499 20 0 JEADRP O=C1OC2(CC[NH+](Cc3ccccc3)CC2)c2cnc(Cl)c(N3C[C@H]4C[NH2+]C[C@]4(CO)C3)c21 ZINC001164402584 718852874 /nfs/dbraw/zinc/85/28/74/718852874.db2.gz GKNQNRVLOFDKSG-HOYKHHGWSA-N 2 0 468.985 2.415 20 0 JEADRP COC(=O)[C@H]1C[NH2+]CCN1c1c2c(cnc1Cl)C1(CC[NH+](Cc3ccccc3)CC1)OC2=O ZINC001164629723 719135520 /nfs/dbraw/zinc/13/55/20/719135520.db2.gz CQBYQUNFOUPXIM-GOSISDBHSA-N 2 0 470.957 2.348 20 0 JEADRP C[NH+]1CCN(c2ccc(N(Cc3cccnc3)c3ccc4nc(C5CC[NH2+]CC5)nn4c3)nn2)CC1 ZINC001164630257 719138373 /nfs/dbraw/zinc/13/83/73/719138373.db2.gz IFTRKZSDHGLWLE-UHFFFAOYSA-N 2 0 484.612 2.471 20 0 JEADRP C[C@H]1N(c2cnn(C)c2)C(=O)COC12CCN(c1cc(OC3CC[NH+](C)CC3)cc[nH+]1)CC2 ZINC001164687705 719692517 /nfs/dbraw/zinc/69/25/17/719692517.db2.gz UGWFSNXPWPULDI-GOSISDBHSA-N 2 0 454.575 2.079 20 0 JEADRP C[NH+](C)C[C@@H]1Cn2ccnc2CN(c2nccc(NC(=O)C(C)(C)C)c2C[N@@H+]2CC[C@@H](CO)C2)C1 ZINC001164734530 720520840 /nfs/dbraw/zinc/52/08/40/720520840.db2.gz PVXYBYGWZVUGIF-WOJBJXKFSA-N 2 0 483.661 2.275 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@@H]4OCC[C@@H]4[C@@H](C(=O)NCc4cccnc4)C3)c2)CC1 ZINC001164881334 721305175 /nfs/dbraw/zinc/30/51/75/721305175.db2.gz VOQKLIJMMGENHJ-VJBWXMMDSA-N 2 0 451.571 2.107 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@@H]4OCC[C@H]4[C@@H](C(=O)NCc4cccnc4)C3)c2)CC1 ZINC001164881333 721305220 /nfs/dbraw/zinc/30/52/20/721305220.db2.gz VOQKLIJMMGENHJ-VABKMULXSA-N 2 0 451.571 2.107 20 0 JEADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(-n2cc3c(nc2=NCC2CC2)[C@@H]2C[NH2+]C[C@H]2S(=O)(=O)C3)nc1 ZINC001164790444 721475805 /nfs/dbraw/zinc/47/58/05/721475805.db2.gz DTKHEMCEFXYMKI-DNVJHFABSA-N 2 0 496.681 2.499 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCOC[C@@]4(CN(c5ccsc5)C(=O)CO4)C3)c2)CC1 ZINC001164797266 721594483 /nfs/dbraw/zinc/59/44/83/721594483.db2.gz FVJBYSFOORNHCO-QHCPKHFHSA-N 2 0 458.584 2.255 20 0 JEADRP Cc1nc(CN2CCOC[C@]3(CN(c4cc(OC5CC[NH+](C)CC5)cc[nH+]4)CCO3)C2)cs1 ZINC001164924575 721833913 /nfs/dbraw/zinc/83/39/13/721833913.db2.gz NHTQPTNIMWUHKQ-XMMPIXPASA-N 2 0 473.643 2.427 20 0 JEADRP O=S(=O)(C1CC1)N(C[C@H]1CCC[C@@]2(CC[NH2+]C2)O1)c1cccc(OCC[NH+]2CCCC2)n1 ZINC001164948098 721991550 /nfs/dbraw/zinc/99/15/50/721991550.db2.gz DIKJTTWPJRPZDL-XXBNENTESA-N 2 0 464.632 2.156 20 0 JEADRP C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(c3ncnc4c3CC[NH2+]CC4)CC2)c2ccccc21 ZINC001164680346 719656346 /nfs/dbraw/zinc/65/63/46/719656346.db2.gz FTWNMIAUHUQORQ-HXUWFJFHSA-N 2 0 462.642 2.258 20 0 JEADRP CC(C)N(c1cc(OC2CC[NH+](C)CC2)ccn1)c1nc(N2CCOCC2)nc2c1CC[NH2+]CC2 ZINC001164682372 719686644 /nfs/dbraw/zinc/68/66/44/719686644.db2.gz CJJUMKCBNRRFIG-UHFFFAOYSA-N 2 0 481.645 2.416 20 0 JEADRP CC(C)N(c1cccc(OCC[NH+]2CCCC2)n1)c1nc(N2CCOCC2)nc2c1CC[NH2+]CC2 ZINC001164688227 719687279 /nfs/dbraw/zinc/68/72/79/719687279.db2.gz YMHIVROKEITIRS-UHFFFAOYSA-N 2 0 481.645 2.418 20 0 JEADRP COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ccc(N3CC[NH+](C)CC3)nn1)CC2 ZINC001164709694 720097632 /nfs/dbraw/zinc/09/76/32/720097632.db2.gz CFYRDHUOVWLLKN-QFIPXVFZSA-N 2 0 451.619 2.131 20 0 JEADRP COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1nccc(N3CCC([NH3+])CC3)n1)CC2 ZINC001164711293 720128148 /nfs/dbraw/zinc/12/81/48/720128148.db2.gz HBGXXNJETZVJLV-QFIPXVFZSA-N 2 0 451.619 2.307 20 0 JEADRP CCOC(=O)c1c[nH]c2cc(N3CCc4c(nnn4C)[C@H]3COCC[NH+]3CCCC3)[nH+]cc21 ZINC001164716679 720195497 /nfs/dbraw/zinc/19/54/97/720195497.db2.gz RIHCETYPNFWUNK-HXUWFJFHSA-N 2 0 453.547 2.084 20 0 JEADRP c1ncn(C[C@@H]2C[C@@H]3CN(c4ccc(OCC5CC[NH2+]CC5)cn4)CC[C@@H]3[N@H+]2CC2CC2)n1 ZINC001164751877 720859919 /nfs/dbraw/zinc/85/99/19/720859919.db2.gz RJIXBXSTTDVQEV-GPXNEJASSA-N 2 0 451.619 2.431 20 0 JEADRP C[NH+]1CCN(c2ccc(N3CC[C@@]4(C3)C[N@H+](CC3CC3)C[C@@H]4COCc3cccnc3)nn2)CC1 ZINC001164754955 720873119 /nfs/dbraw/zinc/87/31/19/720873119.db2.gz UVDBNQCNAKNQHX-SQHAQQRYSA-N 2 0 477.657 2.379 20 0 JEADRP C[NH+]1CCN(c2ccc(N3CC[C@]4(C3)C[N@H+](CC3CC3)C[C@@H]4COCc3cccnc3)nn2)CC1 ZINC001164754954 720873466 /nfs/dbraw/zinc/87/34/66/720873466.db2.gz UVDBNQCNAKNQHX-SHQCIBLASA-N 2 0 477.657 2.379 20 0 JEADRP c1cncc(COC[C@H]2C[N@H+](CC3CC3)C[C@]23CCN(c2ccc(N4CC[NH2+]CC4)nn2)C3)c1 ZINC001164747202 720877723 /nfs/dbraw/zinc/87/77/23/720877723.db2.gz ALTCJVVMNPGRKM-BVAGGSTKSA-N 2 0 463.630 2.036 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CC[C@@H]4OCC[C@H](C(=O)NCc5ccccn5)[C@H]4C3)c2)CC1 ZINC001164757634 721022614 /nfs/dbraw/zinc/02/26/14/721022614.db2.gz FHSQOJUBGDLZTI-VXNXHJTFSA-N 2 0 465.598 2.497 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CC[C@@H]4OCC[C@@H](C(=O)NCc5ccccn5)[C@H]4C3)c2)CC1 ZINC001164757633 721022659 /nfs/dbraw/zinc/02/26/59/721022659.db2.gz FHSQOJUBGDLZTI-SMIHKQSGSA-N 2 0 465.598 2.497 20 0 JEADRP CC[N@@H+]1CCCC[C@@H]1c1ccc(-n2cc3c(nc2=NCC2CC2)[C@H]2C[NH2+]C[C@@H]2S(=O)(=O)C3)nc1 ZINC001164789702 721475947 /nfs/dbraw/zinc/47/59/47/721475947.db2.gz BQMGRCQNILFKJC-BDTNDASRSA-N 2 0 482.654 2.109 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3Cc4nccn4C[C@@H](COCC(=O)N4CCCC4)C3)c2)CC1 ZINC001164902797 721582425 /nfs/dbraw/zinc/58/24/25/721582425.db2.gz HSIGTQOFFIPWHL-HXUWFJFHSA-N 2 0 468.602 2.027 20 0 JEADRP COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ncccc1C(=O)N1CC[NH2+]CC1)CC2 ZINC001164710410 720129220 /nfs/dbraw/zinc/12/92/20/720129220.db2.gz AZUNCTWEEUJUNC-JOCHJYFZSA-N 2 0 464.614 2.030 20 0 JEADRP CCOC(=O)c1c[nH]c2cc(N3CCc4c(nnn4C)[C@@H]3COCC[NH+]3CCCC3)[nH+]cc21 ZINC001164716678 720194944 /nfs/dbraw/zinc/19/49/44/720194944.db2.gz RIHCETYPNFWUNK-FQEVSTJZSA-N 2 0 453.547 2.084 20 0 JEADRP COCC[N@@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1ccc(OC3CC[NH2+]CC3)nn1)CC2 ZINC001164788318 721467941 /nfs/dbraw/zinc/46/79/41/721467941.db2.gz IYIFPIDHBHGBDY-NRFANRHFSA-N 2 0 459.635 2.341 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCO[C@]4(C3)COCCN(Cc3cccnc3)C4)c2)CC1 ZINC001164914342 721799070 /nfs/dbraw/zinc/79/90/70/721799070.db2.gz MALFHSNGRKDXST-RUZDIDTESA-N 2 0 453.587 2.057 20 0 JEADRP Cc1ccc(NC[C@@H]2CO[C@@]3(C2)COCCN(c2cc(OC4CC[NH+](C)CC4)cc[nH+]2)C3)nn1 ZINC001164636779 719266151 /nfs/dbraw/zinc/26/61/51/719266151.db2.gz KCFSVDWGVRRBEX-CJFMBICVSA-N 2 0 468.602 2.377 20 0 JEADRP Cc1ccc(NC[C@H]2CO[C@@]3(C2)COCCN(c2cc(OC4CC[NH+](C)CC4)cc[nH+]2)C3)nn1 ZINC001164636788 719266316 /nfs/dbraw/zinc/26/63/16/719266316.db2.gz KCFSVDWGVRRBEX-NBGIEHNGSA-N 2 0 468.602 2.377 20 0 JEADRP Cc1oncc1C(=O)N[C@@H]1CN(c2cc(OC3CC[NH+](C)CC3)cc[nH+]2)C[C@@H]2CCCO[C@H]12 ZINC001164651339 719320947 /nfs/dbraw/zinc/32/09/47/719320947.db2.gz GXZXQGUEDYNVCZ-LXBDKUERSA-N 2 0 455.559 2.265 20 0 JEADRP CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(-n2nc(C(=O)N3CCOCC3)c3c2C[NH2+]C3)n1 ZINC001164816288 720247412 /nfs/dbraw/zinc/24/74/12/720247412.db2.gz HOIAECSKXRMYAO-UHFFFAOYSA-N 2 0 469.615 2.411 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@H]4COC[C@@]4(C(=O)NCCc4ccccc4)C3)c2)CC1 ZINC001164855702 720817051 /nfs/dbraw/zinc/81/70/51/720817051.db2.gz YHWDIIQAYSYLSN-LVXARBLLSA-N 2 0 450.583 2.366 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CC[C@@H]4OCC[C@@H](C(=O)NCc5ccccn5)[C@@H]4C3)c2)CC1 ZINC001164757632 721022245 /nfs/dbraw/zinc/02/22/45/721022245.db2.gz FHSQOJUBGDLZTI-SGNDLWITSA-N 2 0 465.598 2.497 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@@H]4CCCO[C@H]4[C@@H](NC(=O)c4cccnc4)C3)c2)CC1 ZINC001164780340 721381790 /nfs/dbraw/zinc/38/17/90/721381790.db2.gz GBXAWUJYVNNCOH-NGYIFUPDSA-N 2 0 451.571 2.363 20 0 JEADRP CC[N@@H+]1CCCC[C@@H]1c1ccc(-n2cc3c(nc2=NCC2CC2)[C@@H]2C[NH2+]C[C@@H]2S(=O)(=O)C3)nc1 ZINC001164789707 721475875 /nfs/dbraw/zinc/47/58/75/721475875.db2.gz BQMGRCQNILFKJC-VSKRKVRLSA-N 2 0 482.654 2.109 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCOC[C@]4(CN(c5ccsc5)C(=O)CO4)C3)c2)CC1 ZINC001164797262 721594382 /nfs/dbraw/zinc/59/43/82/721594382.db2.gz FVJBYSFOORNHCO-HSZRJFAPSA-N 2 0 458.584 2.255 20 0 JEADRP COc1ccc(CN2C(=O)CO[C@@H]3CN(c4cc(OC5CC[NH+](C)CC5)cc[nH+]4)C[C@H]32)cc1 ZINC001165018732 721797061 /nfs/dbraw/zinc/79/70/61/721797061.db2.gz CHDYEVZWSPHYBD-DHIUTWEWSA-N 2 0 452.555 2.179 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCO[C@@]4(C3)COCCN(Cc3cccnc3)C4)c2)CC1 ZINC001164914345 721799153 /nfs/dbraw/zinc/79/91/53/721799153.db2.gz MALFHSNGRKDXST-VWLOTQADSA-N 2 0 453.587 2.057 20 0 JEADRP O=S(=O)(C1CC1)N(C[C@H]1CCC[C@]2(CC[NH2+]C2)O1)c1cccc(OCC[NH+]2CCCC2)n1 ZINC001164948094 721991335 /nfs/dbraw/zinc/99/13/35/721991335.db2.gz DIKJTTWPJRPZDL-AUSIDOKSSA-N 2 0 464.632 2.156 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCC4(CC3)CN(Cc3cccnc3)C(=O)CO4)c2)CC1 ZINC001164951802 722003222 /nfs/dbraw/zinc/00/32/22/722003222.db2.gz JDVAGRNYUKJJQJ-UHFFFAOYSA-N 2 0 451.571 2.348 20 0 JEADRP CN(C)C(=O)CN1CC[C@@]2(CN(c3cc(OC4CC[NH+](C)CC4)cc[nH+]3)C[C@@H]2c2ccccc2)C1=O ZINC001164630603 719144124 /nfs/dbraw/zinc/14/41/24/719144124.db2.gz JPORMNPIAYVSQE-YWEHKCAJSA-N 2 0 491.636 2.465 20 0 JEADRP C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(c3nccc(N4CCC([NH3+])CC4)n3)CC2)c2ccccc21 ZINC001164687191 719673371 /nfs/dbraw/zinc/67/33/71/719673371.db2.gz ZWQQBMAMUZMILL-OAQYLSRUSA-N 2 0 491.684 2.498 20 0 JEADRP c1cncc(COC[C@H]2C[N@H+](CC3CC3)C[C@]23CCN(c2cncc(N4CC[NH2+]CC4)n2)C3)c1 ZINC001164755687 720893140 /nfs/dbraw/zinc/89/31/40/720893140.db2.gz MOFRFVYXAVDVDY-BVAGGSTKSA-N 2 0 463.630 2.036 20 0 JEADRP O=C(c1cccnc1N1CC[C@@]2(C1)C[N@H+](CC1CC1)C[C@@H]2COCc1cccnc1)N1CC[NH2+]CC1 ZINC001164755402 720897036 /nfs/dbraw/zinc/89/70/36/720897036.db2.gz LVVAGASNMWWIDN-YWEHKCAJSA-N 2 0 490.652 2.277 20 0 JEADRP COc1ccc(CN2C(=O)CO[C@@H]3CN(c4cc(OC5CC[NH+](C)CC5)cc[nH+]4)C[C@@H]32)cc1 ZINC001165018736 721797048 /nfs/dbraw/zinc/79/70/48/721797048.db2.gz CHDYEVZWSPHYBD-XZOQPEGZSA-N 2 0 452.555 2.179 20 0 JEADRP O=S(=O)(C1CC1)N(C[C@@H]1CCC[C@]2(CC[NH2+]C2)O1)c1cccc(OCC[NH+]2CCCC2)n1 ZINC001164948096 721991458 /nfs/dbraw/zinc/99/14/58/721991458.db2.gz DIKJTTWPJRPZDL-WMZHIEFXSA-N 2 0 464.632 2.156 20 0 JEADRP c1cc(C[N@H+]2CCOCC3(CCN(c4ccc(OCC5CC[NH2+]CC5)nn4)CC3)C2)ccn1 ZINC001164963469 722061269 /nfs/dbraw/zinc/06/12/69/722061269.db2.gz ZCHRIPCIYQXQAC-UHFFFAOYSA-N 2 0 452.603 2.369 20 0 JEADRP Cc1oncc1C(=O)N[C@@H]1CN(c2cc(OC3CC[NH+](C)CC3)cc[nH+]2)C[C@@H]2CCCO[C@@H]12 ZINC001164651337 719320980 /nfs/dbraw/zinc/32/09/80/719320980.db2.gz GXZXQGUEDYNVCZ-AMHTUMDSSA-N 2 0 455.559 2.265 20 0 JEADRP COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ccc(N3CC[NH+](C)CC3)nn1)CC2 ZINC001164709691 720098564 /nfs/dbraw/zinc/09/85/64/720098564.db2.gz CFYRDHUOVWLLKN-JOCHJYFZSA-N 2 0 451.619 2.131 20 0 JEADRP C[NH+](C)C[C@H]1Cn2ccnc2CN(c2nccc(NC(=O)C(C)(C)C)c2C[N@@H+]2CC[C@@H](CO)C2)C1 ZINC001164734391 720521140 /nfs/dbraw/zinc/52/11/40/720521140.db2.gz PVXYBYGWZVUGIF-UXHICEINSA-N 2 0 483.661 2.275 20 0 JEADRP O=C(c1cccnc1N1CC[C@]2(C1)C[N@H+](CC1CC1)C[C@H]2COCc1cccnc1)N1CC[NH2+]CC1 ZINC001164755400 720897546 /nfs/dbraw/zinc/89/75/46/720897546.db2.gz LVVAGASNMWWIDN-RBJSKKJNSA-N 2 0 490.652 2.277 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@@H](NC(=O)c4cccnc4)[C@@H]4OCCC[C@H]4C3)c2)CC1 ZINC001164780338 721381885 /nfs/dbraw/zinc/38/18/85/721381885.db2.gz GBXAWUJYVNNCOH-BPUDTRNYSA-N 2 0 451.571 2.363 20 0 JEADRP O=C1OC2(CC[NH+](Cc3ccccc3)CC2)c2cnc(Cl)c(N3CCN4CC[NH2+]C[C@@H]4C3)c21 ZINC001164407332 718838301 /nfs/dbraw/zinc/83/83/01/718838301.db2.gz VCZGUQVKLKGGHL-LJQANCHMSA-N 2 0 468.001 2.491 20 0 JEADRP Cc1oncc1C(=O)N[C@@H]1CN(c2cc(OC3CC[NH+](C)CC3)cc[nH+]2)C[C@H]2CCCO[C@@H]21 ZINC001164651340 719320976 /nfs/dbraw/zinc/32/09/76/719320976.db2.gz GXZXQGUEDYNVCZ-OAOOKAIFSA-N 2 0 455.559 2.265 20 0 JEADRP C[NH+]1CCN(c2ccc(N3CC[C@@]4(C3)C[N@H+](CC3CC3)C[C@H]4COCc3cccnc3)nn2)CC1 ZINC001164754951 720873309 /nfs/dbraw/zinc/87/33/09/720873309.db2.gz UVDBNQCNAKNQHX-IGKIAQTJSA-N 2 0 477.657 2.379 20 0 JEADRP O=C(c1cccnc1N1CCC(F)(F)[C@@]2(CC[N@H+](Cc3ccccn3)C2)C1)N1CC[NH2+]CC1 ZINC001164904948 721714489 /nfs/dbraw/zinc/71/44/89/721714489.db2.gz FTRRWJGIWRNFHY-HSZRJFAPSA-N 2 0 456.541 2.260 20 0 JEADRP CC(C)CN(c1ccc(N2CC[NH+](C)CC2)nn1)c1nc2c(cc1C(=O)N1CCCC1)CC[NH2+]CC2 ZINC001164967654 722078656 /nfs/dbraw/zinc/07/86/56/722078656.db2.gz HVXDEFWGWYCPGL-UHFFFAOYSA-N 2 0 492.672 2.342 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCC[C@@]4(CC(C(=O)NCc5ccncc5)=NO4)C3)c2)CC1 ZINC001165000409 722218982 /nfs/dbraw/zinc/21/89/82/722218982.db2.gz XKBDMWPBNCLURI-RUZDIDTESA-N 2 0 464.570 2.381 20 0 JEADRP COC(=O)[C@@H]1C[NH2+]CCN1c1c2c(cnc1Cl)C1(CC[NH+](Cc3ccccc3)CC1)OC2=O ZINC001164629724 719135456 /nfs/dbraw/zinc/13/54/56/719135456.db2.gz CQBYQUNFOUPXIM-SFHVURJKSA-N 2 0 470.957 2.348 20 0 JEADRP CN(C)C(=O)CN1CC[C@]2(CN(c3cc(OC4CC[NH+](C)CC4)cc[nH+]3)C[C@@H]2c2ccccc2)C1=O ZINC001164630602 719143702 /nfs/dbraw/zinc/14/37/02/719143702.db2.gz JPORMNPIAYVSQE-UFHPHHKVSA-N 2 0 491.636 2.465 20 0 JEADRP Cc1ccc(NC[C@@H]2CO[C@]3(C2)COCCN(c2cc(OC4CC[NH+](C)CC4)cc[nH+]2)C3)nn1 ZINC001164636791 719266344 /nfs/dbraw/zinc/26/63/44/719266344.db2.gz KCFSVDWGVRRBEX-NLFFAJNJSA-N 2 0 468.602 2.377 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CC[C@@H]4C[C@@H](C(=O)NCCc5ccccn5)O[C@@H]4C3)c2)CC1 ZINC001164697157 719820040 /nfs/dbraw/zinc/82/00/40/719820040.db2.gz AEGGJMINPRLKOZ-VEXUSMLFSA-N 2 0 465.598 2.292 20 0 JEADRP O=C1OC2(CC[NH+](Cc3ccccc3)CC2)c2cnc(Cl)c(N3CC(=O)NC4(CC[NH2+]CC4)C3)c21 ZINC001164394170 718809565 /nfs/dbraw/zinc/80/95/65/718809565.db2.gz ZKZJXODNZHDDFH-UHFFFAOYSA-N 2 0 496.011 2.455 20 0 JEADRP O=C1OC2(CC[NH+](Cc3ccccc3)CC2)c2cnc(Cl)c(N3C[C@H]4C[NH2+]C[C@@]4(CO)C3)c21 ZINC001164402585 718852700 /nfs/dbraw/zinc/85/27/00/718852700.db2.gz GKNQNRVLOFDKSG-KOSHJBKYSA-N 2 0 468.985 2.415 20 0 JEADRP c1cncc(COC[C@@H]2C[N@H+](CC3CC3)C[C@@]23CCN(c2cncc(N4CC[NH2+]CC4)n2)C3)c1 ZINC001164755688 720893343 /nfs/dbraw/zinc/89/33/43/720893343.db2.gz MOFRFVYXAVDVDY-JYFHCDHNSA-N 2 0 463.630 2.036 20 0 JEADRP COCC[N@@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1ccc(OC3CC[NH2+]CC3)nn1)CC2 ZINC001164788320 721467922 /nfs/dbraw/zinc/46/79/22/721467922.db2.gz IYIFPIDHBHGBDY-OAQYLSRUSA-N 2 0 459.635 2.341 20 0 JEADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(-n2cc3c(nc2=NCC2CC2)[C@@H]2C[NH2+]C[C@@H]2S(=O)(=O)C3)nc1 ZINC001164790463 721475959 /nfs/dbraw/zinc/47/59/59/721475959.db2.gz DTKHEMCEFXYMKI-ZLNRFVROSA-N 2 0 496.681 2.499 20 0 JEADRP C[NH+]1CCC(Oc2ccnc(N(C[C@H]3CCC[C@@]4(CC[NH2+]C4)O3)S(=O)(=O)C3CC3)c2)CC1 ZINC001164949513 721991439 /nfs/dbraw/zinc/99/14/39/721991439.db2.gz GWKSXBMGOWHJQH-OFNKIYASSA-N 2 0 464.632 2.154 20 0 JEADRP CCc1cc(N2CCC3(CC2)COCC[N@H+](Cc2ccncc2)C3)nc(N2CCOCC2)[nH+]1 ZINC001164960024 722057765 /nfs/dbraw/zinc/05/77/65/722057765.db2.gz DAZUORXALSHBAN-UHFFFAOYSA-N 2 0 452.603 2.390 20 0 JEADRP O=C1NCCN(c2c3c(cnc2Cl)C2(CC[NH+](Cc4ccccc4)CC2)OC3)C12C[NH2+]C2 ZINC001164411481 718878826 /nfs/dbraw/zinc/87/88/26/718878826.db2.gz PZEOQZBTTJFAIA-UHFFFAOYSA-N 2 0 453.974 2.035 20 0 JEADRP C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(c3ncnc4c3CC[NH2+]CC4)CC2)c2ccccc21 ZINC001164680344 719656509 /nfs/dbraw/zinc/65/65/09/719656509.db2.gz FTWNMIAUHUQORQ-FQEVSTJZSA-N 2 0 462.642 2.258 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CC[C@@H]4C[C@H](C(=O)NCCc5ccccn5)O[C@H]4C3)c2)CC1 ZINC001164697156 719820237 /nfs/dbraw/zinc/82/02/37/719820237.db2.gz AEGGJMINPRLKOZ-FOVJLYNBSA-N 2 0 465.598 2.292 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@@H]4OCC[C@H]4[C@H](C(=O)NCc4cccnc4)C3)c2)CC1 ZINC001164881338 721305029 /nfs/dbraw/zinc/30/50/29/721305029.db2.gz VOQKLIJMMGENHJ-ZRBLBEILSA-N 2 0 451.571 2.107 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@@H](NC(=O)c4cccnc4)[C@H]4OCCC[C@H]4C3)c2)CC1 ZINC001164780339 721381670 /nfs/dbraw/zinc/38/16/70/721381670.db2.gz GBXAWUJYVNNCOH-KWOQKUFVSA-N 2 0 451.571 2.363 20 0 JEADRP CCC[N@@H+]1CCCC[C@@H]1c1ccc(-n2cc3c(nc2=NCC2CC2)[C@H]2C[NH2+]C[C@@H]2S(=O)(=O)C3)nc1 ZINC001164790469 721475956 /nfs/dbraw/zinc/47/59/56/721475956.db2.gz DTKHEMCEFXYMKI-ZRBLBEILSA-N 2 0 496.681 2.499 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3Cc4nccn4C[C@H](COCC(=O)N4CCCC4)C3)c2)CC1 ZINC001164902795 721582142 /nfs/dbraw/zinc/58/21/42/721582142.db2.gz HSIGTQOFFIPWHL-FQEVSTJZSA-N 2 0 468.602 2.027 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CCC[C@]4(CC(C(=O)NCc5ccncc5)=NO4)C3)c2)CC1 ZINC001165000410 722219001 /nfs/dbraw/zinc/21/90/01/722219001.db2.gz XKBDMWPBNCLURI-VWLOTQADSA-N 2 0 464.570 2.381 20 0 JEADRP CN(C)C(=O)CN1CC[C@@]2(CN(c3cc(OC4CC[NH+](C)CC4)cc[nH+]3)C[C@H]2c2ccccc2)C1=O ZINC001164630600 719144286 /nfs/dbraw/zinc/14/42/86/719144286.db2.gz JPORMNPIAYVSQE-CUBQBAPOSA-N 2 0 491.636 2.465 20 0 JEADRP C[C@@H]1N(c2cnn(C)c2)C(=O)COC12CCN(c1cc(OC3CC[NH+](C)CC3)cc[nH+]1)CC2 ZINC001164687706 719692249 /nfs/dbraw/zinc/69/22/49/719692249.db2.gz UGWFSNXPWPULDI-SFHVURJKSA-N 2 0 454.575 2.079 20 0 JEADRP COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1nccc(N3CCC([NH3+])CC3)n1)CC2 ZINC001164711290 720128569 /nfs/dbraw/zinc/12/85/69/720128569.db2.gz HBGXXNJETZVJLV-JOCHJYFZSA-N 2 0 451.619 2.307 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3C[C@@H]4COC[C@@]4(C(=O)NCCc4ccccc4)C3)c2)CC1 ZINC001164855706 720817109 /nfs/dbraw/zinc/81/71/09/720817109.db2.gz YHWDIIQAYSYLSN-RLWLMLJZSA-N 2 0 450.583 2.366 20 0 JEADRP O=C(c1cccnc1N1CC[C@]2(C1)C[N@H+](CC1CC1)C[C@@H]2COCc1cccnc1)N1CC[NH2+]CC1 ZINC001164755401 720897181 /nfs/dbraw/zinc/89/71/81/720897181.db2.gz LVVAGASNMWWIDN-UFHPHHKVSA-N 2 0 490.652 2.277 20 0 JEADRP O=C(c1cccnc1N1CCC(F)(F)[C@]2(CC[N@H+](Cc3ccccn3)C2)C1)N1CC[NH2+]CC1 ZINC001164904952 721714637 /nfs/dbraw/zinc/71/46/37/721714637.db2.gz FTRRWJGIWRNFHY-QHCPKHFHSA-N 2 0 456.541 2.260 20 0 JEADRP O=C1OC2(CC[NH+](Cc3ccccc3)CC2)c2cnc(Cl)c(N3C[C@@H]4C[NH2+]C[C@]4(CO)C3)c21 ZINC001164402586 718852609 /nfs/dbraw/zinc/85/26/09/718852609.db2.gz GKNQNRVLOFDKSG-MHECFPHRSA-N 2 0 468.985 2.415 20 0 JEADRP CN(C)C(=O)CN1CC[C@]2(CN(c3cc(OC4CC[NH+](C)CC4)cc[nH+]3)C[C@H]2c2ccccc2)C1=O ZINC001164630601 719143954 /nfs/dbraw/zinc/14/39/54/719143954.db2.gz JPORMNPIAYVSQE-RBJSKKJNSA-N 2 0 491.636 2.465 20 0 JEADRP Cc1oncc1C(=O)N[C@@H]1CN(c2cc(OC3CC[NH+](C)CC3)cc[nH+]2)C[C@H]2CCCO[C@H]21 ZINC001164651341 719320854 /nfs/dbraw/zinc/32/08/54/719320854.db2.gz GXZXQGUEDYNVCZ-ODOSVJCGSA-N 2 0 455.559 2.265 20 0 JEADRP C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(c3ccc(N4CC[NH+](C)CC4)nn3)CC2)c2ccccc21 ZINC001164683394 719658501 /nfs/dbraw/zinc/65/85/01/719658501.db2.gz VFVKVIRAHKNSLR-JOCHJYFZSA-N 2 0 491.684 2.322 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CC[C@@H]4C[C@@H](C(=O)NCCc5ccccn5)O[C@H]4C3)c2)CC1 ZINC001164697158 719820248 /nfs/dbraw/zinc/82/02/48/719820248.db2.gz AEGGJMINPRLKOZ-YGOYIFOWSA-N 2 0 465.598 2.292 20 0 JEADRP COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ncccc1C(=O)N1CC[NH2+]CC1)CC2 ZINC001164710411 720128204 /nfs/dbraw/zinc/12/82/04/720128204.db2.gz AZUNCTWEEUJUNC-QFIPXVFZSA-N 2 0 464.614 2.030 20 0 JEADRP c1ncn(C[C@@H]2C[C@H]3CN(c4ccc(OCC5CC[NH2+]CC5)cn4)CC[C@H]3[N@H+]2CC2CC2)n1 ZINC001164751878 720859568 /nfs/dbraw/zinc/85/95/68/720859568.db2.gz RJIXBXSTTDVQEV-WPFOTENUSA-N 2 0 451.619 2.431 20 0 JEADRP c1cncc(COC[C@@H]2C[N@H+](CC3CC3)C[C@]23CCN(c2ccc(N4CC[NH2+]CC4)nn2)C3)c1 ZINC001164747205 720877672 /nfs/dbraw/zinc/87/76/72/720877672.db2.gz ALTCJVVMNPGRKM-OZXSUGGESA-N 2 0 463.630 2.036 20 0 JEADRP O=C(c1cccnc1N1CC[C@@]2(C1)C[N@H+](CC1CC1)C[C@H]2COCc1cccnc1)N1CC[NH2+]CC1 ZINC001164755399 720897211 /nfs/dbraw/zinc/89/72/11/720897211.db2.gz LVVAGASNMWWIDN-CUBQBAPOSA-N 2 0 490.652 2.277 20 0 JEADRP C[NH+](C)CCNC(=O)c1noc2c1CN(c1ccc3c(n1)CC[N@@H+](Cc1ccccc1)C3)CC2 ZINC001164749548 720951860 /nfs/dbraw/zinc/95/18/60/720951860.db2.gz HOOXLONTOCUKQM-UHFFFAOYSA-N 2 0 460.582 2.482 20 0 JEADRP C[NH+](C)CCNC(=O)c1noc2c1CN(C(F)(F)c1cnc(Cl)c(C3=CC[NH2+]CC3)c1)CC2 ZINC001164753709 720970167 /nfs/dbraw/zinc/97/01/67/720970167.db2.gz IOIXTWCNNUQVQB-UHFFFAOYSA-N 2 0 480.947 2.499 20 0 JEADRP CC[N@@H+]1CCCC[C@@H]1c1ccc(-n2cc3c(nc2=NCC2CC2)[C@@H]2C[NH2+]C[C@H]2S(=O)(=O)C3)nc1 ZINC001164789708 721475942 /nfs/dbraw/zinc/47/59/42/721475942.db2.gz BQMGRCQNILFKJC-YPAWHYETSA-N 2 0 482.654 2.109 20 0 JEADRP Cc1nc(CN2CCOC[C@@]3(CN(c4cc(OC5CC[NH+](C)CC5)cc[nH+]4)CCO3)C2)cs1 ZINC001164924572 721833902 /nfs/dbraw/zinc/83/39/02/721833902.db2.gz NHTQPTNIMWUHKQ-DEOSSOPVSA-N 2 0 473.643 2.427 20 0 JEADRP O=C1OC2(CC[NH+](Cc3ccccc3)CC2)c2cnc(Cl)c(N3C[C@@H]4C[NH2+]C[C@@]4(CO)C3)c21 ZINC001164402587 718852793 /nfs/dbraw/zinc/85/27/93/718852793.db2.gz GKNQNRVLOFDKSG-UUOWRZLLSA-N 2 0 468.985 2.415 20 0 JEADRP C[NH+]1CCN(c2ccc(N3CC[C@]4(C3)C[N@H+](CC3CC3)C[C@H]4COCc3cccnc3)nn2)CC1 ZINC001164754952 720873130 /nfs/dbraw/zinc/87/31/30/720873130.db2.gz UVDBNQCNAKNQHX-RPLLCQBOSA-N 2 0 477.657 2.379 20 0 JEADRP CC[N@@H+]1CCCC[C@@H]1c1ccc(-n2cc3c(nc2=NCC2CC2)[C@H]2C[NH2+]C[C@H]2S(=O)(=O)C3)nc1 ZINC001164789705 721475970 /nfs/dbraw/zinc/47/59/70/721475970.db2.gz BQMGRCQNILFKJC-BHDDXSALSA-N 2 0 482.654 2.109 20 0 JEADRP COc1ccc(CN2C(=O)CO[C@H]3CN(c4cc(OC5CC[NH+](C)CC5)cc[nH+]4)C[C@H]32)cc1 ZINC001165018734 721796937 /nfs/dbraw/zinc/79/69/37/721796937.db2.gz CHDYEVZWSPHYBD-PKTZIBPZSA-N 2 0 452.555 2.179 20 0 JEADRP COc1cccc(OC)c1C[NH+]1CCC(N(C)c2ncccc2C(=O)N2CC[NH2+]CC2)CC1 ZINC001165022588 721842174 /nfs/dbraw/zinc/84/21/74/721842174.db2.gz PSXNMUNAEBZNLQ-UHFFFAOYSA-N 2 0 453.587 2.245 20 0 JEADRP O=S(=O)(C1CC1)N(C[C@@H]1CCC[C@@]2(CC[NH2+]C2)O1)c1cccc(OCC[NH+]2CCCC2)n1 ZINC001164948095 721991561 /nfs/dbraw/zinc/99/15/61/721991561.db2.gz DIKJTTWPJRPZDL-CVDCTZTESA-N 2 0 464.632 2.156 20 0 JEADRP C[NH+]1CCC(Oc2ccnc(N(C[C@H]3CCC[C@]4(CC[NH2+]C4)O3)S(=O)(=O)C3CC3)c2)CC1 ZINC001164949510 721991565 /nfs/dbraw/zinc/99/15/65/721991565.db2.gz GWKSXBMGOWHJQH-NFBKMPQASA-N 2 0 464.632 2.154 20 0 JEADRP C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(c3ccc(N4CC[NH+](C)CC4)nn3)CC2)c2ccccc21 ZINC001164683401 719658620 /nfs/dbraw/zinc/65/86/20/719658620.db2.gz VFVKVIRAHKNSLR-QFIPXVFZSA-N 2 0 491.684 2.322 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CC[C@@H]4C[C@H](C(=O)NCCc5ccccn5)O[C@@H]4C3)c2)CC1 ZINC001164697155 719820312 /nfs/dbraw/zinc/82/03/12/719820312.db2.gz AEGGJMINPRLKOZ-CTUHWIOQSA-N 2 0 465.598 2.292 20 0 JEADRP Cc1nc(CN2CCN(C)C3(CCN(c4cccc(N5CCC([NH3+])CC5)[nH+]4)CC3)C2=O)cs1 ZINC001164821179 720376755 /nfs/dbraw/zinc/37/67/55/720376755.db2.gz ZORUZBMHVXHBAN-UHFFFAOYSA-N 2 0 469.659 2.087 20 0 JEADRP C[NH+](C)C[C@@H]1Cn2ccnc2CN(c2nccc(NC(=O)C(C)(C)C)c2C[N@@H+]2CC[C@H](CO)C2)C1 ZINC001164734529 720520862 /nfs/dbraw/zinc/52/08/62/720520862.db2.gz PVXYBYGWZVUGIF-VQTJNVASSA-N 2 0 483.661 2.275 20 0 JEADRP C[NH+]1CCC(Oc2cc[nH+]c(N3CC[C@@H]4OCC[C@H](C(=O)NCc5ccccn5)[C@@H]4C3)c2)CC1 ZINC001164757631 721022429 /nfs/dbraw/zinc/02/24/29/721022429.db2.gz FHSQOJUBGDLZTI-HJOGWXRNSA-N 2 0 465.598 2.497 20 0 JEADRP COc1ccc(CN2C(=O)CO[C@H]3CN(c4cc(OC5CC[NH+](C)CC5)cc[nH+]4)C[C@@H]32)cc1 ZINC001165018733 721796980 /nfs/dbraw/zinc/79/69/80/721796980.db2.gz CHDYEVZWSPHYBD-GOTSBHOMSA-N 2 0 452.555 2.179 20 0 JEADRP C[NH+]1CCC(Oc2ccnc(N(C[C@@H]3CCC[C@]4(CC[NH2+]C4)O3)S(=O)(=O)C3CC3)c2)CC1 ZINC001164949512 721991247 /nfs/dbraw/zinc/99/12/47/721991247.db2.gz GWKSXBMGOWHJQH-NZQKXSOJSA-N 2 0 464.632 2.154 20 0 JEADRP