smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)NC[C@H](C)[NH+]2C[C@@H](C)O[C@H](C)C2)c(C)n1-c1ccccc1F ZINC000058046122 205162283 /nfs/dbraw/zinc/16/22/83/205162283.db2.gz BXBDQZGRQBSTQG-GVDBMIGSSA-N 1 1 387.499 3.461 10 10 GGCEMO COC(=O)c1ccc(O)c([C@H](C)[NH2+][C@@H](CO)c2cccc(Br)c2)c1 ZINC000273447743 565321669 /nfs/dbraw/zinc/32/16/69/565321669.db2.gz FJPZSFYJXMNYFP-ZBEGNZNMSA-N 1 1 394.265 3.326 10 10 GGCEMO CC1(C)CN(C(=O)c2c[nH]nc2[C@H]2CC[NH2+]C2)c2cc(Br)ccc21 ZINC000662693746 567457854 /nfs/dbraw/zinc/45/78/54/567457854.db2.gz XCUUWBIYOKWPJS-NSHDSACASA-N 1 1 389.297 3.187 10 10 GGCEMO Cc1cc(Br)c(O)c(C[NH+]2CCC(C)(N3CCOCC3)CC2)c1 ZINC000529663377 567537544 /nfs/dbraw/zinc/53/75/44/567537544.db2.gz KTWIUIDIVPJZOF-UHFFFAOYSA-N 1 1 383.330 3.150 10 10 GGCEMO [O-]c1c(Br)cc(Br)cc1C[NH2+][C@H]1CC[NH2+]C12CCC2 ZINC000530176045 567580362 /nfs/dbraw/zinc/58/03/62/567580362.db2.gz AKPGNDNEHMHRFO-LBPRGKRZSA-N 1 1 390.119 3.291 10 10 GGCEMO [O-]c1c(Br)cc(Br)cc1C[NH2+][C@@H]1CC[NH2+]C12CCC2 ZINC000530176044 567580677 /nfs/dbraw/zinc/58/06/77/567580677.db2.gz AKPGNDNEHMHRFO-GFCCVEGCSA-N 1 1 390.119 3.291 10 10 GGCEMO CN(C)c1ccc([C@@H]2Nc3ccccc3C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020432033 570255605 /nfs/dbraw/zinc/25/56/05/570255605.db2.gz WKGXEPYBZJOOJN-JOCHJYFZSA-N 1 1 394.519 3.041 10 10 GGCEMO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(C)cc(C)c3O)CC2)c(C)c1 ZINC000013070346 570745110 /nfs/dbraw/zinc/74/51/10/570745110.db2.gz LFCSDMCHHAPJSI-UHFFFAOYSA-N 1 1 388.533 3.132 10 10 GGCEMO COc1cc(C2=NN(C(=O)C[NH+]3CCCC3)[C@@H](c3cccs3)C2)ccc1O ZINC000095946115 1410316449 /nfs/dbraw/zinc/31/64/49/1410316449.db2.gz WSZNKKHLAGTINK-MRXNPFEDSA-N 1 1 385.489 3.236 10 10 GGCEMO O=C(NCCCSc1nccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000154608886 1422959642 /nfs/dbraw/zinc/95/96/42/1422959642.db2.gz AUDLCHOZBNZTRJ-UHFFFAOYSA-N 1 1 376.551 3.153 10 10 GGCEMO Oc1ccc2cc(Br)ccc2c1C[N@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000172961574 1426284930 /nfs/dbraw/zinc/28/49/30/1426284930.db2.gz WVKHYGZKCKZRKF-MRXNPFEDSA-N 1 1 391.309 3.214 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CC[C@@H](C)[C@@H](n3ccnc3)C2)c1O ZINC000180608322 1429930477 /nfs/dbraw/zinc/93/04/77/1429930477.db2.gz DRERKLKYEBXORD-DOMZBBRYSA-N 1 1 380.286 3.443 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CC[C@H](C)[C@@H](n3ccnc3)C2)c1O ZINC000180608341 1429930587 /nfs/dbraw/zinc/93/05/87/1429930587.db2.gz DRERKLKYEBXORD-WFASDCNBSA-N 1 1 380.286 3.443 10 10 GGCEMO COc1ccc(N2CC[NH+](CCNc3nc(-c4ccccc4F)no3)CC2)cc1 ZINC000021630148 207231931 /nfs/dbraw/zinc/23/19/31/207231931.db2.gz GNMKHNZDTKNXFE-UHFFFAOYSA-N 1 1 397.454 3.118 10 10 GGCEMO COC(=O)c1cc2ccccc2c(C[N@@H+](C)Cc2ccc(C(N)=O)cc2)c1O ZINC000032770227 207406201 /nfs/dbraw/zinc/40/62/01/207406201.db2.gz WODDCJYIJSAJLE-UHFFFAOYSA-N 1 1 378.428 3.063 10 10 GGCEMO CN(C)C(=O)[C@@H]1CCC[N@H+]1Cc1c(O)ccc2cc(Br)ccc21 ZINC000012819912 564271610 /nfs/dbraw/zinc/27/16/10/564271610.db2.gz KEGCNQOAGXNOTB-INIZCTEOSA-N 1 1 377.282 3.361 10 10 GGCEMO C[C@H]([NH2+]C[C@H]1CCC[C@]12NC(=O)N(C)C2=O)c1cc(Cl)c(Cl)cc1O ZINC000369321377 565086397 /nfs/dbraw/zinc/08/63/97/565086397.db2.gz IFCTYKYZRFWPDH-GBNMTWHSSA-N 1 1 386.279 3.070 10 10 GGCEMO C[N@@H+](Cc1cc(Br)ccc1O)C1CCN(c2cnccn2)CC1 ZINC000378559704 565533649 /nfs/dbraw/zinc/53/36/49/565533649.db2.gz LLVLKUCLIOQOKB-UHFFFAOYSA-N 1 1 377.286 3.046 10 10 GGCEMO CCOc1cccc(CN2CC[N@@H+](CCCc3ccccc3)[C@H](CCO)C2)c1O ZINC000036379973 570564014 /nfs/dbraw/zinc/56/40/14/570564014.db2.gz YEIYNXGJTDZSBJ-JOCHJYFZSA-N 1 1 398.547 3.292 10 10 GGCEMO CCOc1cccc(C[N@@H+]2CCN(CCCc3ccccc3)[C@H](CCO)C2)c1O ZINC000036379973 570564019 /nfs/dbraw/zinc/56/40/19/570564019.db2.gz YEIYNXGJTDZSBJ-JOCHJYFZSA-N 1 1 398.547 3.292 10 10 GGCEMO CCOc1cccc(C[N@H+]2CCN(CCCc3ccccc3)[C@H](CCO)C2)c1O ZINC000036379973 570564021 /nfs/dbraw/zinc/56/40/21/570564021.db2.gz YEIYNXGJTDZSBJ-JOCHJYFZSA-N 1 1 398.547 3.292 10 10 GGCEMO COc1ccc(N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@H]3C)CC2)cc1 ZINC000032776780 570799170 /nfs/dbraw/zinc/79/91/70/570799170.db2.gz FVLRXAMJNQIGPU-QGZVFWFLSA-N 1 1 399.560 3.415 10 10 GGCEMO CCN(Cc1ccccc1)C(=O)[C@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000066313687 1408810105 /nfs/dbraw/zinc/81/01/05/1408810105.db2.gz ADVXOPHASPRFRD-IBGZPJMESA-N 1 1 381.520 3.254 10 10 GGCEMO CC(C)(C)OC(=O)NC[C@H]1CCCC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000092585978 1410174920 /nfs/dbraw/zinc/17/49/20/1410174920.db2.gz DXJHSDCTNPHCNY-HXUWFJFHSA-N 1 1 389.540 3.402 10 10 GGCEMO CC(C)(C)OC(=O)NC[C@@H]1CCC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000093757518 1410263743 /nfs/dbraw/zinc/26/37/43/1410263743.db2.gz ZRRBWWQLNBDJQC-IBGZPJMESA-N 1 1 375.513 3.012 10 10 GGCEMO CCc1nc(NC(=O)C[N@@H+](Cc2ccccc2O)C[C@@H]2CCCO2)sc1C ZINC000109762055 1411808239 /nfs/dbraw/zinc/80/82/39/1411808239.db2.gz GVAYINBHQSFIDV-INIZCTEOSA-N 1 1 389.521 3.339 10 10 GGCEMO CCc1nc(NC(=O)C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)sc1C ZINC000109762055 1411808240 /nfs/dbraw/zinc/80/82/40/1411808240.db2.gz GVAYINBHQSFIDV-INIZCTEOSA-N 1 1 389.521 3.339 10 10 GGCEMO COc1ccc(C[C@@](C)(CO)[NH2+]Cc2cc(Cl)cc(C(C)=O)c2O)cc1 ZINC001560182169 1126208389 /nfs/dbraw/zinc/20/83/89/1126208389.db2.gz FKHIRPSMJZKERW-FQEVSTJZSA-N 1 1 377.868 3.340 10 10 GGCEMO CN(C)C(=O)[C@H]1CCC[N@H+]1Cc1c(O)ccc2cc(Br)ccc21 ZINC000012819916 210015289 /nfs/dbraw/zinc/01/52/89/210015289.db2.gz KEGCNQOAGXNOTB-MRXNPFEDSA-N 1 1 377.282 3.361 10 10 GGCEMO C[C@H]([NH2+]C[C@@H]1CCC[C@]12NC(=O)N(C)C2=O)c1cc(Cl)c(Cl)cc1O ZINC000369321379 565087051 /nfs/dbraw/zinc/08/70/51/565087051.db2.gz IFCTYKYZRFWPDH-YMNVWFMLSA-N 1 1 386.279 3.070 10 10 GGCEMO C[C@H]([NH2+]Cc1cc(Cl)c(F)cc1O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000293504633 565171563 /nfs/dbraw/zinc/17/15/63/565171563.db2.gz ADQVOWDOQJGCPM-NSHDSACASA-N 1 1 386.876 3.286 10 10 GGCEMO COc1cc(Br)cc(C[NH2+][C@H](C)c2nnc3n2CCCCC3)c1O ZINC000376496227 565438238 /nfs/dbraw/zinc/43/82/38/565438238.db2.gz VOMNWEGLWDDKJH-LLVKDONJSA-N 1 1 395.301 3.332 10 10 GGCEMO COc1cc(C[NH2+]Cc2cccc(Br)c2O)cc2c1OCCO2 ZINC000278410678 565556450 /nfs/dbraw/zinc/55/64/50/565556450.db2.gz PVQKHZFXQCKTFC-UHFFFAOYSA-N 1 1 380.238 3.224 10 10 GGCEMO Cc1cc(Br)cc(C[N@@H+]2CCC[C@H]([C@@H](O)c3nccn3C)C2)c1O ZINC000245942043 566012113 /nfs/dbraw/zinc/01/21/13/566012113.db2.gz UQUDHIQXWVNEAW-SUMWQHHRSA-N 1 1 394.313 3.142 10 10 GGCEMO CC(C)c1nn(C)c(Cl)c1C[NH2+]Cc1ccc(N2CCOCC2)c(F)c1 ZINC000048748793 570254393 /nfs/dbraw/zinc/25/43/93/570254393.db2.gz KFPSTRMASVRKRB-UHFFFAOYSA-N 1 1 380.895 3.462 10 10 GGCEMO CCN(CC)c1ccc([C@@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1 ZINC000031792528 570506240 /nfs/dbraw/zinc/50/62/40/570506240.db2.gz WJLSUMKZPXUAKY-QFIPXVFZSA-N 1 1 384.476 3.389 10 10 GGCEMO COc1ccc(N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@@H]3C)CC2)cc1 ZINC000032776779 570798983 /nfs/dbraw/zinc/79/89/83/570798983.db2.gz FVLRXAMJNQIGPU-KRWDZBQOSA-N 1 1 399.560 3.415 10 10 GGCEMO O=C([C@@H]1CCC[N@H+](Cc2c3c(ccc2O)oc2c3CCCC2)C1)N1CCOCC1 ZINC000054447851 570942271 /nfs/dbraw/zinc/94/22/71/570942271.db2.gz IEUBLUSUNVNVDB-MRXNPFEDSA-N 1 1 398.503 3.088 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CC[C@@H](C(=O)OC(C)(C)C)C2)c1O ZINC000179959713 1429663173 /nfs/dbraw/zinc/66/31/73/1429663173.db2.gz UXSZXQJMTFYCSN-LLVKDONJSA-N 1 1 386.286 3.327 10 10 GGCEMO CO[C@@H]1C(=O)N(c2cccc(F)c2)C12CC[NH+](Cc1cccc(F)c1O)CC2 ZINC000169786961 1425256651 /nfs/dbraw/zinc/25/66/51/1425256651.db2.gz VCSQFOJMZDVGHG-LJQANCHMSA-N 1 1 388.414 3.067 10 10 GGCEMO Oc1ccc2cc(Br)ccc2c1C[N@H+]1CC[C@H](N2CCOCC2)C1 ZINC000172961565 1426284657 /nfs/dbraw/zinc/28/46/57/1426284657.db2.gz WVKHYGZKCKZRKF-INIZCTEOSA-N 1 1 391.309 3.214 10 10 GGCEMO COc1ccccc1C[C@](C)(CO)[NH2+]Cc1cc(Cl)cc(C(C)=O)c1O ZINC001654633682 1126254298 /nfs/dbraw/zinc/25/42/98/1126254298.db2.gz OMRXRFKYAREUKJ-HXUWFJFHSA-N 1 1 377.868 3.340 10 10 GGCEMO COc1ccccc1C[C@@](C)(CO)[NH2+]Cc1cc(Cl)cc(C(C)=O)c1O ZINC001654633681 1126254321 /nfs/dbraw/zinc/25/43/21/1126254321.db2.gz OMRXRFKYAREUKJ-FQEVSTJZSA-N 1 1 377.868 3.340 10 10 GGCEMO CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCC(C(=O)N3CCCC3)CC2)c1O ZINC000012931867 221248355 /nfs/dbraw/zinc/24/83/55/221248355.db2.gz GMEPMSLPLABKDI-UHFFFAOYSA-N 1 1 398.503 3.204 10 10 GGCEMO c1sc(-c2ncccn2)nc1C[NH2+]Cc1ccc(N2CCSCC2)cc1 ZINC000058208897 136154962 /nfs/dbraw/zinc/15/49/62/136154962.db2.gz LDZBNKXDSNBIKG-UHFFFAOYSA-N 1 1 383.546 3.443 10 10 GGCEMO Cc1cc(C[N@H+](C)CCNC(=O)N(C)C)c(C)n1-c1ccc(F)c(F)c1F ZINC000095997200 222369434 /nfs/dbraw/zinc/36/94/34/222369434.db2.gz SJUHESKTUJQUBS-UHFFFAOYSA-N 1 1 382.430 3.214 10 10 GGCEMO COc1cc(Cl)cc(C[N@@H+]2CCCN(C(=O)c3cccs3)CC2)c1O ZINC000184693627 565153019 /nfs/dbraw/zinc/15/30/19/565153019.db2.gz GPAVSKHIRGDJAR-UHFFFAOYSA-N 1 1 380.897 3.464 10 10 GGCEMO COc1cc(Cl)cc(C[N@H+]2CCCN(C(=O)c3cccs3)CC2)c1O ZINC000184693627 565153023 /nfs/dbraw/zinc/15/30/23/565153023.db2.gz GPAVSKHIRGDJAR-UHFFFAOYSA-N 1 1 380.897 3.464 10 10 GGCEMO COc1cc(Br)cc(C[NH2+][C@@H](C)c2nnc3n2CCCCC3)c1O ZINC000376496228 565439002 /nfs/dbraw/zinc/43/90/02/565439002.db2.gz VOMNWEGLWDDKJH-NSHDSACASA-N 1 1 395.301 3.332 10 10 GGCEMO CC1(C)CN(C(=O)c2c[nH]nc2[C@@H]2CC[NH2+]C2)c2cc(Br)ccc21 ZINC000662693745 567457567 /nfs/dbraw/zinc/45/75/67/567457567.db2.gz XCUUWBIYOKWPJS-LLVKDONJSA-N 1 1 389.297 3.187 10 10 GGCEMO Cc1cc(Br)cc(CN2CCC(C)([NH+]3CCOCC3)CC2)c1O ZINC000529663327 567537268 /nfs/dbraw/zinc/53/72/68/567537268.db2.gz JROAMEZFVYESFA-UHFFFAOYSA-N 1 1 383.330 3.150 10 10 GGCEMO CC[NH+]1CCN([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)CC1 ZINC000100712933 570435003 /nfs/dbraw/zinc/43/50/03/570435003.db2.gz IAIBUKMRSWZUFT-LRVSTDGRSA-N 1 1 391.475 3.371 10 10 GGCEMO Cc1cc(C(=O)NC[C@H](C)[NH+]2C[C@H](C)O[C@@H](C)C2)c(C)n1-c1ccccc1F ZINC000229582056 570665714 /nfs/dbraw/zinc/66/57/14/570665714.db2.gz BXBDQZGRQBSTQG-ULQDDVLXSA-N 1 1 387.499 3.461 10 10 GGCEMO CC[N@@H+](CC(=O)Nc1ccccc1C(=O)NC1CC1)Cc1ccc(N(C)C)cc1 ZINC000007363039 570834313 /nfs/dbraw/zinc/83/43/13/570834313.db2.gz CFOYIHUXWGASTL-UHFFFAOYSA-N 1 1 394.519 3.105 10 10 GGCEMO CCN(Cc1ccccc1)C(=O)[C@@H](C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000058126957 1407787640 /nfs/dbraw/zinc/78/76/40/1407787640.db2.gz ADVXOPHASPRFRD-LJQANCHMSA-N 1 1 381.520 3.254 10 10 GGCEMO CC(C)(C)OC(=O)NC[C@@H]1CCCC[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000092585977 1410175773 /nfs/dbraw/zinc/17/57/73/1410175773.db2.gz DXJHSDCTNPHCNY-FQEVSTJZSA-N 1 1 389.540 3.402 10 10 GGCEMO CCc1nc(NC(=O)C[N@@H+](Cc2ccccc2O)C[C@H]2CCCO2)sc1C ZINC000109762057 1411808338 /nfs/dbraw/zinc/80/83/38/1411808338.db2.gz GVAYINBHQSFIDV-MRXNPFEDSA-N 1 1 389.521 3.339 10 10 GGCEMO CCc1nc(NC(=O)C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)sc1C ZINC000109762057 1411808340 /nfs/dbraw/zinc/80/83/40/1411808340.db2.gz GVAYINBHQSFIDV-MRXNPFEDSA-N 1 1 389.521 3.339 10 10 GGCEMO CCOc1ccc(O)c(CNc2ccccc2C[NH+]2CCN(C(C)=O)CC2)c1 ZINC000189447286 1432114501 /nfs/dbraw/zinc/11/45/01/1432114501.db2.gz AGUDJJQNHYSKCW-UHFFFAOYSA-N 1 1 383.492 3.067 10 10 GGCEMO COc1ccc(C[C@](C)(CO)[NH2+]Cc2cc(Cl)cc(C(C)=O)c2O)cc1 ZINC001560182170 1126208383 /nfs/dbraw/zinc/20/83/83/1126208383.db2.gz FKHIRPSMJZKERW-HXUWFJFHSA-N 1 1 377.868 3.340 10 10 GGCEMO COc1cc(Br)cc(C[N@@H+]2CC=C(c3ccnn3C)CC2)c1O ZINC000377714978 565494111 /nfs/dbraw/zinc/49/41/11/565494111.db2.gz IYJCQHQXMVASHZ-UHFFFAOYSA-N 1 1 378.270 3.186 10 10 GGCEMO C[NH+](C)CCCOc1cnccc1C[NH2+]Cc1cc(Br)ccc1[O-] ZINC000288457659 566075767 /nfs/dbraw/zinc/07/57/67/566075767.db2.gz DNHHBZMSJLWCKP-UHFFFAOYSA-N 1 1 394.313 3.170 10 10 GGCEMO Cc1cc(Br)c(O)c(C[NH2+]C[C@@H]2c3ccccc3C(=O)N2C)c1 ZINC000527806089 567374639 /nfs/dbraw/zinc/37/46/39/567374639.db2.gz KYAFRYJZTYELRP-MRXNPFEDSA-N 1 1 375.266 3.380 10 10 GGCEMO Fc1cc(C[NH2+]Cc2csc(-c3ccccn3)n2)ccc1N1CCOCC1 ZINC000048252238 570226979 /nfs/dbraw/zinc/22/69/79/570226979.db2.gz YFDJNGCRGFWFQH-UHFFFAOYSA-N 1 1 384.480 3.471 10 10 GGCEMO CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020432035 570255485 /nfs/dbraw/zinc/25/54/85/570255485.db2.gz WKGXEPYBZJOOJN-QFIPXVFZSA-N 1 1 394.519 3.041 10 10 GGCEMO COc1ccc(N2CC[NH+]([C@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 ZINC000035388268 570347960 /nfs/dbraw/zinc/34/79/60/570347960.db2.gz BNSCOMBYGCWAQL-QFIPXVFZSA-N 1 1 379.504 3.181 10 10 GGCEMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000056965707 1407490196 /nfs/dbraw/zinc/49/01/96/1407490196.db2.gz BFQNDCOLIMWKMI-UHFFFAOYSA-N 1 1 389.499 3.400 10 10 GGCEMO COc1cc(C2=NN(C(=O)C[NH+]3CCCC3)[C@H](c3cccs3)C2)ccc1O ZINC000095946114 1410316073 /nfs/dbraw/zinc/31/60/73/1410316073.db2.gz WSZNKKHLAGTINK-INIZCTEOSA-N 1 1 385.489 3.236 10 10 GGCEMO CO[C@H]1C(=O)N(c2cccc(F)c2)C12CC[NH+](Cc1cccc(F)c1O)CC2 ZINC000169786962 1425256541 /nfs/dbraw/zinc/25/65/41/1425256541.db2.gz VCSQFOJMZDVGHG-IBGZPJMESA-N 1 1 388.414 3.067 10 10 GGCEMO CC[NH+]1CCN([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)CC1 ZINC000100712936 208379720 /nfs/dbraw/zinc/37/97/20/208379720.db2.gz IAIBUKMRSWZUFT-NVWMPKGRSA-N 1 1 391.475 3.371 10 10 GGCEMO C[C@H]([NH2+]C[C@@H]1CCC[C@@]12NC(=O)N(C)C2=O)c1cc(Cl)c(Cl)cc1O ZINC000369321376 565087019 /nfs/dbraw/zinc/08/70/19/565087019.db2.gz IFCTYKYZRFWPDH-FJHFEUQMSA-N 1 1 386.279 3.070 10 10 GGCEMO COC(=O)c1ccc(O)c([C@@H](C)[NH2+][C@@H](CO)c2cccc(Br)c2)c1 ZINC000273447739 565321208 /nfs/dbraw/zinc/32/12/08/565321208.db2.gz FJPZSFYJXMNYFP-BZNIZROVSA-N 1 1 394.265 3.326 10 10 GGCEMO O=C(c1ccco1)N(C[C@@H]1C[N@H+](Cc2ccccc2O)CCO1)C1CCCC1 ZINC000034691991 570296393 /nfs/dbraw/zinc/29/63/93/570296393.db2.gz KMMHIYOMQWPDBA-IBGZPJMESA-N 1 1 384.476 3.271 10 10 GGCEMO O=C(c1ccco1)N(C[C@@H]1C[N@@H+](Cc2ccccc2O)CCO1)C1CCCC1 ZINC000034691991 570296396 /nfs/dbraw/zinc/29/63/96/570296396.db2.gz KMMHIYOMQWPDBA-IBGZPJMESA-N 1 1 384.476 3.271 10 10 GGCEMO Cc1cc(C(=O)NC[C@H](C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(C)n1-c1ccccc1F ZINC000058046108 570707862 /nfs/dbraw/zinc/70/78/62/570707862.db2.gz BXBDQZGRQBSTQG-YESZJQIVSA-N 1 1 387.499 3.461 10 10 GGCEMO Cc1cc(C(=O)NC[C@H](C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(C)n1-c1ccccc1F ZINC000058046108 570707865 /nfs/dbraw/zinc/70/78/65/570707865.db2.gz BXBDQZGRQBSTQG-YESZJQIVSA-N 1 1 387.499 3.461 10 10 GGCEMO Cc1cc(C(=O)NC[C@@H](C)[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(C)n1-c1ccccc1F ZINC000058046099 570707959 /nfs/dbraw/zinc/70/79/59/570707959.db2.gz BXBDQZGRQBSTQG-ZACQAIPSSA-N 1 1 387.499 3.461 10 10 GGCEMO Cc1cc(C(=O)NC[C@@H](C)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(C)n1-c1ccccc1F ZINC000058046099 570707961 /nfs/dbraw/zinc/70/79/61/570707961.db2.gz BXBDQZGRQBSTQG-ZACQAIPSSA-N 1 1 387.499 3.461 10 10 GGCEMO CN(C)c1ccc(C[N@H+](C)CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 ZINC000007361699 570833732 /nfs/dbraw/zinc/83/37/32/570833732.db2.gz YGWJDNDSKOITAA-UHFFFAOYSA-N 1 1 398.898 3.057 10 10 GGCEMO CN(C)c1ccc(C[N@@H+](C)CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 ZINC000007361699 570833736 /nfs/dbraw/zinc/83/37/36/570833736.db2.gz YGWJDNDSKOITAA-UHFFFAOYSA-N 1 1 398.898 3.057 10 10 GGCEMO C[NH+]1CCN(C(=O)CCCN2C(=O)S/C(=C\c3ccccc3)C2=S)CC1 ZINC000033326808 570981008 /nfs/dbraw/zinc/98/10/08/570981008.db2.gz OZLCENYHWDQJRW-PEZBUJJGSA-N 1 1 389.546 3.078 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CC[C@H](Oc3cccnc3)C2)c1O ZINC000093690720 1410260294 /nfs/dbraw/zinc/26/02/94/1410260294.db2.gz RYHWSRWPXOYENC-HNNXBMFYSA-N 1 1 379.254 3.212 10 10 GGCEMO COc1cc(Br)cc(C[NH+]2CCN(c3cccc(O)c3)CC2)c1O ZINC000121624731 1414204746 /nfs/dbraw/zinc/20/47/46/1414204746.db2.gz BWTMCIJCHXKGBC-UHFFFAOYSA-N 1 1 393.281 3.191 10 10 GGCEMO CC(=O)N[C@H]1CCC[N@@H+](Cc2c(O)ccc3cc(Br)ccc32)C1 ZINC000124062214 1414877982 /nfs/dbraw/zinc/87/79/82/1414877982.db2.gz WKUNBTGZDOUOTJ-HNNXBMFYSA-N 1 1 377.282 3.408 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CC[C@H](C(=O)OC(C)(C)C)C2)c1O ZINC000179959733 1429662772 /nfs/dbraw/zinc/66/27/72/1429662772.db2.gz UXSZXQJMTFYCSN-NSHDSACASA-N 1 1 386.286 3.327 10 10 GGCEMO CCOc1ccc(O)c(C[NH+]2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1 ZINC000160352507 1424597666 /nfs/dbraw/zinc/59/76/66/1424597666.db2.gz BOHVLVQRAYJGQW-UHFFFAOYSA-N 1 1 393.487 3.159 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CC[C@@H](C)[C@H](n3ccnc3)C2)c1O ZINC000245724916 1433506121 /nfs/dbraw/zinc/50/61/21/1433506121.db2.gz DRERKLKYEBXORD-IUODEOHRSA-N 1 1 380.286 3.443 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CC[C@H](C)[C@H](n3ccnc3)C2)c1O ZINC000245724925 1433506293 /nfs/dbraw/zinc/50/62/93/1433506293.db2.gz DRERKLKYEBXORD-SWLSCSKDSA-N 1 1 380.286 3.443 10 10 GGCEMO Oc1cc2c(cc1C[N@H+]1CCCN(c3ccc(C(F)(F)F)cn3)CC1)OCO2 ZINC000014180210 210107748 /nfs/dbraw/zinc/10/77/48/210107748.db2.gz KNDCLPRGHZIYBJ-UHFFFAOYSA-N 1 1 395.381 3.247 10 10 GGCEMO C[N@H+]1CCCN([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)CC1 ZINC000245297600 209218342 /nfs/dbraw/zinc/21/83/42/209218342.db2.gz UJRBMTQUMQJDHR-NVWMPKGRSA-N 1 1 391.475 3.371 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CCC[C@H](Cc3noc(C)n3)C2)c1O ZINC000092813783 564881490 /nfs/dbraw/zinc/88/14/90/564881490.db2.gz ISRORWWORIVDQF-GFCCVEGCSA-N 1 1 396.285 3.309 10 10 GGCEMO C[C@H]([NH2+]C[C@H]1CCC[C@@]12NC(=O)N(C)C2=O)c1cc(Cl)c(Cl)cc1O ZINC000369321378 565086607 /nfs/dbraw/zinc/08/66/07/565086607.db2.gz IFCTYKYZRFWPDH-YAXFVEMYSA-N 1 1 386.279 3.070 10 10 GGCEMO COC(=O)c1ccc(O)c([C@@H](C)[NH2+][C@H](CO)c2cccc(Br)c2)c1 ZINC000273447737 565321219 /nfs/dbraw/zinc/32/12/19/565321219.db2.gz FJPZSFYJXMNYFP-BDJLRTHQSA-N 1 1 394.265 3.326 10 10 GGCEMO COC(=O)c1ccc(O)c([C@H](C)[NH2+][C@H](CO)c2cccc(Br)c2)c1 ZINC000273447741 565321274 /nfs/dbraw/zinc/32/12/74/565321274.db2.gz FJPZSFYJXMNYFP-MEDUHNTESA-N 1 1 394.265 3.326 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CCC[C@H]2Cn2ccnc2C)c1O ZINC000180122204 566033932 /nfs/dbraw/zinc/03/39/32/566033932.db2.gz VOQSMPVAKWAXHM-HNNXBMFYSA-N 1 1 380.286 3.333 10 10 GGCEMO O=C(c1ccco1)N(C[C@H]1C[N@H+](Cc2ccccc2O)CCO1)C1CCCC1 ZINC000034691992 570296592 /nfs/dbraw/zinc/29/65/92/570296592.db2.gz KMMHIYOMQWPDBA-LJQANCHMSA-N 1 1 384.476 3.271 10 10 GGCEMO O=C(c1ccco1)N(C[C@H]1C[N@@H+](Cc2ccccc2O)CCO1)C1CCCC1 ZINC000034691992 570296595 /nfs/dbraw/zinc/29/65/95/570296595.db2.gz KMMHIYOMQWPDBA-LJQANCHMSA-N 1 1 384.476 3.271 10 10 GGCEMO COc1ccc(N2CC[NH+]([C@@H](C(=O)N3CCCC3)c3ccccc3)CC2)cc1 ZINC000035388270 570347993 /nfs/dbraw/zinc/34/79/93/570347993.db2.gz BNSCOMBYGCWAQL-JOCHJYFZSA-N 1 1 379.504 3.181 10 10 GGCEMO CCN(CC)c1ccc([C@H](c2cc3c(cc2O)OCO3)[NH+]2CCOCC2)cc1 ZINC000031792522 570506426 /nfs/dbraw/zinc/50/64/26/570506426.db2.gz WJLSUMKZPXUAKY-JOCHJYFZSA-N 1 1 384.476 3.389 10 10 GGCEMO COc1ccc(N2CCN(C(=O)C[N@H+]3CC=C(c4ccccc4)CC3)CC2)cc1 ZINC000007492795 570855118 /nfs/dbraw/zinc/85/51/18/570855118.db2.gz CPRBKUPDPVREBW-UHFFFAOYSA-N 1 1 391.515 3.133 10 10 GGCEMO COc1ccc(N2CCN(C(=O)C[N@@H+]3CC=C(c4ccccc4)CC3)CC2)cc1 ZINC000007492795 570855120 /nfs/dbraw/zinc/85/51/20/570855120.db2.gz CPRBKUPDPVREBW-UHFFFAOYSA-N 1 1 391.515 3.133 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CC[C@@H](Oc3cccnc3)C2)c1O ZINC000093690723 1410260140 /nfs/dbraw/zinc/26/01/40/1410260140.db2.gz RYHWSRWPXOYENC-OAHLLOKOSA-N 1 1 379.254 3.212 10 10 GGCEMO CCn1cc2c3c1cccc3[C@H]1C[C@@H](NC(=O)n3nc(C)cc3C)C[N@H+](C)[C@@H]1C2 ZINC000011726225 221123675 /nfs/dbraw/zinc/12/36/75/221123675.db2.gz ZSJNNQSQILSGMP-YFVAEKQCSA-N 1 1 391.519 3.445 10 10 in-man GGCEMO CCn1cc2c3c1cccc3[C@H]1C[C@@H](NC(=O)n3nc(C)cc3C)C[N@@H+](C)[C@@H]1C2 ZINC000011726225 221123678 /nfs/dbraw/zinc/12/36/78/221123678.db2.gz ZSJNNQSQILSGMP-YFVAEKQCSA-N 1 1 391.519 3.445 10 10 in-man GGCEMO O=C([C@H]1CCC[N@H+](Cc2c3c(ccc2O)oc2c3CCCC2)C1)N1CCOCC1 ZINC000054447849 222014003 /nfs/dbraw/zinc/01/40/03/222014003.db2.gz IEUBLUSUNVNVDB-INIZCTEOSA-N 1 1 398.503 3.088 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CCC[C@@H](Cc3noc(C)n3)C2)c1O ZINC000092813782 564881593 /nfs/dbraw/zinc/88/15/93/564881593.db2.gz ISRORWWORIVDQF-LBPRGKRZSA-N 1 1 396.285 3.309 10 10 GGCEMO C[C@@H]([NH2+]Cc1cc(Cl)c(F)cc1O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000293504617 565171425 /nfs/dbraw/zinc/17/14/25/565171425.db2.gz ADQVOWDOQJGCPM-LLVKDONJSA-N 1 1 386.876 3.286 10 10 GGCEMO Cc1cc(Br)cc(C[N@H+](C)C2CCN(c3cnccn3)CC2)c1O ZINC000375917623 565413186 /nfs/dbraw/zinc/41/31/86/565413186.db2.gz CDKAWUBIDFNMLB-UHFFFAOYSA-N 1 1 391.313 3.354 10 10 GGCEMO Cc1cc(Br)cc(C[N@@H+]2CCC[C@@H]([C@@H](O)c3nccn3C)C2)c1O ZINC000245942040 566012505 /nfs/dbraw/zinc/01/25/05/566012505.db2.gz UQUDHIQXWVNEAW-CXAGYDPISA-N 1 1 394.313 3.142 10 10 GGCEMO COc1cc(Br)cc(C[N@H+]2CCC[C@@H]2Cn2ccnc2C)c1O ZINC000180122222 566034130 /nfs/dbraw/zinc/03/41/30/566034130.db2.gz VOQSMPVAKWAXHM-OAHLLOKOSA-N 1 1 380.286 3.333 10 10 GGCEMO Cc1cc(Br)c(O)c(C[NH2+]C[C@H]2c3ccccc3C(=O)N2C)c1 ZINC000527806086 567374699 /nfs/dbraw/zinc/37/46/99/567374699.db2.gz KYAFRYJZTYELRP-INIZCTEOSA-N 1 1 375.266 3.380 10 10 GGCEMO CCOc1cccc(CN2CC[N@@H+](CCCc3ccccc3)[C@@H](CCO)C2)c1O ZINC000020782923 570280306 /nfs/dbraw/zinc/28/03/06/570280306.db2.gz YEIYNXGJTDZSBJ-QFIPXVFZSA-N 1 1 398.547 3.292 10 10 GGCEMO CCOc1cccc(C[N@@H+]2CCN(CCCc3ccccc3)[C@@H](CCO)C2)c1O ZINC000020782923 570280307 /nfs/dbraw/zinc/28/03/07/570280307.db2.gz YEIYNXGJTDZSBJ-QFIPXVFZSA-N 1 1 398.547 3.292 10 10 GGCEMO CCOc1cccc(C[N@H+]2CCN(CCCc3ccccc3)[C@@H](CCO)C2)c1O ZINC000020782923 570280309 /nfs/dbraw/zinc/28/03/09/570280309.db2.gz YEIYNXGJTDZSBJ-QFIPXVFZSA-N 1 1 398.547 3.292 10 10 GGCEMO COc1ccc(N2CC[NH+](Cc3cccc(C(=O)N4CCCC4)c3)CC2)cc1 ZINC000034684242 570301285 /nfs/dbraw/zinc/30/12/85/570301285.db2.gz QQLMEMUCFLSTHM-UHFFFAOYSA-N 1 1 379.504 3.253 10 10 GGCEMO C[N@H+]1CCCN([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)CC1 ZINC000022037259 570778839 /nfs/dbraw/zinc/77/88/39/570778839.db2.gz UJRBMTQUMQJDHR-LRVSTDGRSA-N 1 1 391.475 3.371 10 10 GGCEMO COc1ccc(N2CCN(C(=O)CC[N@@H+](C)Cc3ccc(C)cc3C)CC2)cc1 ZINC000032776750 570799159 /nfs/dbraw/zinc/79/91/59/570799159.db2.gz DJSCIDJZCNKROD-UHFFFAOYSA-N 1 1 395.547 3.483 10 10 GGCEMO Cc1cc2c(n1-c1ccc(C(=O)NCCC[NH+]3CCOCC3)cc1)CCCC2 ZINC000020927704 1399357435 /nfs/dbraw/zinc/35/74/35/1399357435.db2.gz XDUKVTJQZWKKLP-UHFFFAOYSA-N 1 1 381.520 3.117 10 10 GGCEMO COc1ccc(N2CC[NH+](CCNC(=O)c3c(C)cc(C)cc3C)CC2)cc1 ZINC000056965708 1407490083 /nfs/dbraw/zinc/49/00/83/1407490083.db2.gz GVQVMIWBGMGAOC-UHFFFAOYSA-N 1 1 381.520 3.172 10 10 GGCEMO CCOc1ccc(O)c(C[NH+]2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c1 ZINC000119418303 1413440960 /nfs/dbraw/zinc/44/09/60/1413440960.db2.gz GRIBQNPSFVCZHV-UHFFFAOYSA-N 1 1 397.519 3.164 10 10 GGCEMO CC(=O)N[C@@H]1CCC[N@@H+](Cc2c(O)ccc3cc(Br)ccc32)C1 ZINC000124061979 1414878080 /nfs/dbraw/zinc/87/80/80/1414878080.db2.gz WKUNBTGZDOUOTJ-OAHLLOKOSA-N 1 1 377.282 3.408 10 10 GGCEMO CC(C)(C)OC(=O)N[C@H]1CCC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000154892111 1423070360 /nfs/dbraw/zinc/07/03/60/1423070360.db2.gz FVUPNTVDNFZTAZ-SFHVURJKSA-N 1 1 375.513 3.012 10 10 GGCEMO CCCOc1ccc(C[NH2+]Cc2ccc([N+](=O)[O-])c(OC)c2O)cc1OC ZINC000278629562 1435407561 /nfs/dbraw/zinc/40/75/61/1435407561.db2.gz GSHBPESZNSUVFS-UHFFFAOYSA-N 1 1 376.409 3.396 10 10 GGCEMO