smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c(OC)c1 ZINC000005098066 204110885 /nfs/dbraw/zinc/11/08/85/204110885.db2.gz KSKBHFWWHCAJBF-NRFANRHFSA-N 0 3 397.519 3.337 10 10 GGCEHN CN(C)c1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCCC2)cc1 ZINC000005098077 204111115 /nfs/dbraw/zinc/11/11/15/204111115.db2.gz FIHJWTAPVRWKJA-LJQANCHMSA-N 0 3 381.476 3.048 10 10 GGCEHN COc1cccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)c1OC ZINC000005097934 204111131 /nfs/dbraw/zinc/11/11/31/204111131.db2.gz UFOZIWFMNZGNBB-HXUWFJFHSA-N 0 3 397.519 3.337 10 10 GGCEHN COc1ccc(CC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000005097895 204111268 /nfs/dbraw/zinc/11/12/68/204111268.db2.gz RKVLQZVPCHEEIV-JOCHJYFZSA-N 0 3 381.520 3.257 10 10 GGCEHN Cc1cc(Br)cc([C@H](C)[NH2+]Cc2cccnc2-n2cncn2)c1[O-] ZINC000187005796 565301388 /nfs/dbraw/zinc/30/13/88/565301388.db2.gz IUDJGNRAINUSMR-LBPRGKRZSA-N 0 3 388.269 3.290 10 10 GGCEHN Cc1cc(Br)cc(C[NH2+]C[C@@H]2CCC3(CCOCC3)[C@H]2O)c1[O-] ZINC000282912890 565803371 /nfs/dbraw/zinc/80/33/71/565803371.db2.gz DPIQLXGVRWYCCD-GUYCJALGSA-N 0 3 384.314 3.120 10 10 GGCEHN Cc1cc(Cl)cc(C[NH2+][C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)c1[O-] ZINC000180085513 566031549 /nfs/dbraw/zinc/03/15/49/566031549.db2.gz JQRKOBSBXNNEQH-ZDUSSCGKSA-N 0 3 382.913 3.455 10 10 GGCEHN CC1(C)CN(C(=O)c2cn[n-]c2[C@H]2CC[NH2+]C2)c2cc(Br)ccc21 ZINC000662693746 567457859 /nfs/dbraw/zinc/45/78/59/567457859.db2.gz XCUUWBIYOKWPJS-NSHDSACASA-N 0 3 389.297 3.187 10 10 GGCEHN Cc1cc(Br)cc(C[NH2+]C[C@H]2c3ccccc3C(=O)N2C)c1[O-] ZINC000529670340 567539317 /nfs/dbraw/zinc/53/93/17/567539317.db2.gz SKHHXYPQKJVJKX-INIZCTEOSA-N 0 3 375.266 3.380 10 10 GGCEHN COc1ccc(O)c(C2=NC3(CC[NH+](C)CC3)N[C@H](c3ccccc3[O-])C2)c1 ZINC000015830407 570268657 /nfs/dbraw/zinc/26/86/57/570268657.db2.gz SXRIMSRUFDEAFG-SFHVURJKSA-N 0 3 381.476 3.052 10 10 GGCEHN COc1ccc(N2CCN(C(=O)c3oc4ccccc4c3CN(C)C)CC2)cc1 ZINC000114221847 1412394802 /nfs/dbraw/zinc/39/48/02/1412394802.db2.gz GLSFDGMSBFNZSF-UHFFFAOYSA-N 0 3 393.487 3.465 10 10 GGCEHN [O-]c1ccc2cc(Br)ccc2c1C[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000172961574 1426284940 /nfs/dbraw/zinc/28/49/40/1426284940.db2.gz WVKHYGZKCKZRKF-MRXNPFEDSA-N 0 3 391.309 3.214 10 10 GGCEHN [O-]c1ccc2cc(Br)ccc2c1C[N@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000172961574 1426284945 /nfs/dbraw/zinc/28/49/45/1426284945.db2.gz WVKHYGZKCKZRKF-MRXNPFEDSA-N 0 3 391.309 3.214 10 10 GGCEHN COc1cc(Br)cc(CN2CC[C@@H](C)[C@@H](n3ccnc3)C2)c1O ZINC000180608322 1429930484 /nfs/dbraw/zinc/93/04/84/1429930484.db2.gz DRERKLKYEBXORD-DOMZBBRYSA-N 0 3 380.286 3.443 10 10 GGCEHN COc1cc(Br)cc(CN2CC[C@H](C)[C@@H](n3ccnc3)C2)c1O ZINC000180608341 1429930593 /nfs/dbraw/zinc/93/05/93/1429930593.db2.gz DRERKLKYEBXORD-WFASDCNBSA-N 0 3 380.286 3.443 10 10 GGCEHN CCN1C(=O)N(C)C(=O)C12CCN(Cc1ccc3c(c1)CCCN3C(C)C)CC2 ZINC000014745772 207028226 /nfs/dbraw/zinc/02/82/26/207028226.db2.gz PWPYYIXVJCYGNC-UHFFFAOYSA-N 0 3 398.551 3.096 10 10 GGCEHN CNC(=O)C1CC[NH+](Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000025046243 207300497 /nfs/dbraw/zinc/30/04/97/207300497.db2.gz QLTAZIZRRNZYCH-UHFFFAOYSA-N 0 3 377.282 3.266 10 10 GGCEHN CN(C)C(=O)[C@@H]1CCC[N@@H+]1Cc1c([O-])ccc2cc(Br)ccc21 ZINC000012819912 564271613 /nfs/dbraw/zinc/27/16/13/564271613.db2.gz KEGCNQOAGXNOTB-INIZCTEOSA-N 0 3 377.282 3.361 10 10 GGCEHN CN(C)C(=O)[C@@H]1CCC[N@H+]1Cc1c([O-])ccc2cc(Br)ccc21 ZINC000012819912 564271615 /nfs/dbraw/zinc/27/16/15/564271615.db2.gz KEGCNQOAGXNOTB-INIZCTEOSA-N 0 3 377.282 3.361 10 10 GGCEHN Cc1cc(Br)cc(C[NH2+]C[C@H]2CCC3(CCOCC3)[C@H]2O)c1[O-] ZINC000282912860 565803010 /nfs/dbraw/zinc/80/30/10/565803010.db2.gz DPIQLXGVRWYCCD-DYVFJYSZSA-N 0 3 384.314 3.120 10 10 GGCEHN Cc1cc(Cl)cc(C[NH2+][C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)c1[O-] ZINC000180085532 566031890 /nfs/dbraw/zinc/03/18/90/566031890.db2.gz JQRKOBSBXNNEQH-CYBMUJFWSA-N 0 3 382.913 3.455 10 10 GGCEHN COc1cc(O)c(CN[C@@](C)(CO)c2ccc(Br)cc2)cc1OC ZINC000289190930 566111025 /nfs/dbraw/zinc/11/10/25/566111025.db2.gz AUOBEEIZQCOKJT-SFHVURJKSA-N 0 3 396.281 3.169 10 10 GGCEHN COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097705 570417051 /nfs/dbraw/zinc/41/70/51/570417051.db2.gz RRHLLBYPFWPPGG-SFHVURJKSA-N 0 3 375.900 3.447 10 10 GGCEHN CCOc1cccc(CN2CCN(CCCc3ccccc3)[C@H](CCO)C2)c1O ZINC000036379973 570564024 /nfs/dbraw/zinc/56/40/24/570564024.db2.gz YEIYNXGJTDZSBJ-JOCHJYFZSA-N 0 3 398.547 3.292 10 10 GGCEHN COc1ccc(N2CCN(C(=O)CCN3CCc4sccc4[C@H]3C)CC2)cc1 ZINC000032776780 570799172 /nfs/dbraw/zinc/79/91/72/570799172.db2.gz FVLRXAMJNQIGPU-QGZVFWFLSA-N 0 3 399.560 3.415 10 10 GGCEHN CC(C)(C)OC(=O)NC[C@H]1CCCCN1Cc1ccc(N2CCOCC2)cc1 ZINC000092585978 1410174929 /nfs/dbraw/zinc/17/49/29/1410174929.db2.gz DXJHSDCTNPHCNY-HXUWFJFHSA-N 0 3 389.540 3.402 10 10 GGCEHN CC(C)(C)OC(=O)NC[C@@H]1CCCN1Cc1ccc(N2CCOCC2)cc1 ZINC000093757518 1410263748 /nfs/dbraw/zinc/26/37/48/1410263748.db2.gz ZRRBWWQLNBDJQC-IBGZPJMESA-N 0 3 375.513 3.012 10 10 GGCEHN COc1ccc(CN2CCN(Cc3cc(C)ccc3O)CC2)c(OC)c1OC ZINC000121071800 1413996346 /nfs/dbraw/zinc/99/63/46/1413996346.db2.gz IOXUNPPEDGUISP-UHFFFAOYSA-N 0 3 386.492 3.044 10 10 GGCEHN CCN(CC)c1ccc(CNCc2cccc(N3CCCS3(=O)=O)c2)cc1 ZINC000185100206 1431061269 /nfs/dbraw/zinc/06/12/69/1431061269.db2.gz CQHKWJICYYNZMU-UHFFFAOYSA-N 0 3 387.549 3.363 10 10 GGCEHN CN(C)C(=O)[C@H]1CCC[N@@H+]1Cc1c([O-])ccc2cc(Br)ccc21 ZINC000012819916 210015291 /nfs/dbraw/zinc/01/52/91/210015291.db2.gz KEGCNQOAGXNOTB-MRXNPFEDSA-N 0 3 377.282 3.361 10 10 GGCEHN CN(C)C(=O)[C@H]1CCC[N@H+]1Cc1c([O-])ccc2cc(Br)ccc21 ZINC000012819916 210015297 /nfs/dbraw/zinc/01/52/97/210015297.db2.gz KEGCNQOAGXNOTB-MRXNPFEDSA-N 0 3 377.282 3.361 10 10 GGCEHN COC(=O)c1cc2ccccc2c(C[NH+]2CCC(C(=O)N3CCCC3)CC2)c1[O-] ZINC000012810712 210012497 /nfs/dbraw/zinc/01/24/97/210012497.db2.gz SMESGGHUZCCCFW-UHFFFAOYSA-N 0 3 396.487 3.166 10 10 GGCEHN COc1ccc(-c2n[nH]cc2CNCc2ccc(N3CCOCC3)cc2)cc1 ZINC000058217464 136155017 /nfs/dbraw/zinc/15/50/17/136155017.db2.gz VYHFSOXLCUNOHD-UHFFFAOYSA-N 0 3 378.476 3.212 10 10 GGCEHN Cc1cc(NC(=O)C2CC[NH+](Cc3cc(Br)ccc3[O-])CC2)no1 ZINC000123380442 564446683 /nfs/dbraw/zinc/44/66/83/564446683.db2.gz NEHZGESSCMHMBQ-UHFFFAOYSA-N 0 3 394.269 3.302 10 10 GGCEHN COc1cc(Br)cc(CN2CCC(c3ccnn3C)CC2)c1O ZINC000092810287 564881092 /nfs/dbraw/zinc/88/10/92/564881092.db2.gz KIQXYWNQWGMGTP-UHFFFAOYSA-N 0 3 380.286 3.276 10 10 GGCEHN Cc1cc(Br)cc(C[N@H+]2CCC[C@H]([C@@H](O)c3nccn3C)C2)c1[O-] ZINC000245942043 566012116 /nfs/dbraw/zinc/01/21/16/566012116.db2.gz UQUDHIQXWVNEAW-SUMWQHHRSA-N 0 3 394.313 3.142 10 10 GGCEHN Cc1cc(Br)cc(C[N@@H+]2CCC[C@H]([C@@H](O)c3nccn3C)C2)c1[O-] ZINC000245942043 566012124 /nfs/dbraw/zinc/01/21/24/566012124.db2.gz UQUDHIQXWVNEAW-SUMWQHHRSA-N 0 3 394.313 3.142 10 10 GGCEHN COc1cc(O)c(CN[C@](C)(CO)c2ccc(Br)cc2)cc1OC ZINC000289190927 566111209 /nfs/dbraw/zinc/11/12/09/566111209.db2.gz AUOBEEIZQCOKJT-GOSISDBHSA-N 0 3 396.281 3.169 10 10 GGCEHN COc1cc(Br)cc(C[NH2+]C[C@@H]2c3ccccc3C(=O)N2C)c1[O-] ZINC000527806120 567375349 /nfs/dbraw/zinc/37/53/49/567375349.db2.gz LFGUSUYXFPYLFE-OAHLLOKOSA-N 0 3 391.265 3.080 10 10 GGCEHN Cc1cc(Br)c([O-])c(CN2CCC(CO[C@@H]3CC[NH2+]C3)CC2)c1 ZINC000530248516 567587740 /nfs/dbraw/zinc/58/77/40/567587740.db2.gz LRGUWRBHDCVQLA-MRXNPFEDSA-N 0 3 383.330 3.054 10 10 GGCEHN COc1cc(OC)cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c1 ZINC000005097906 570417168 /nfs/dbraw/zinc/41/71/68/570417168.db2.gz HZKPRYHUVGURIV-QFIPXVFZSA-N 0 3 397.519 3.337 10 10 GGCEHN COc1ccc(N2CCN(C(=O)CCN3CCc4sccc4[C@@H]3C)CC2)cc1 ZINC000032776779 570798988 /nfs/dbraw/zinc/79/89/88/570798988.db2.gz FVLRXAMJNQIGPU-KRWDZBQOSA-N 0 3 399.560 3.415 10 10 GGCEHN CN(C(=O)OC(C)(C)C)C1CCN(Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000093282997 1410230144 /nfs/dbraw/zinc/23/01/44/1410230144.db2.gz BGCOHQZJEBEKBG-UHFFFAOYSA-N 0 3 389.540 3.355 10 10 GGCEHN CC(C)(C)OC(=O)NC1CCN(Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000154862998 1423059225 /nfs/dbraw/zinc/05/92/25/1423059225.db2.gz BLXSUSFBUPUUIO-UHFFFAOYSA-N 0 3 375.513 3.012 10 10 GGCEHN [O-]c1ccc2cc(Br)ccc2c1C[N@@H+]1CC[C@H](N2CCOCC2)C1 ZINC000172961565 1426284667 /nfs/dbraw/zinc/28/46/67/1426284667.db2.gz WVKHYGZKCKZRKF-INIZCTEOSA-N 0 3 391.309 3.214 10 10 GGCEHN [O-]c1ccc2cc(Br)ccc2c1C[N@H+]1CC[C@H](N2CCOCC2)C1 ZINC000172961565 1426284678 /nfs/dbraw/zinc/28/46/78/1426284678.db2.gz WVKHYGZKCKZRKF-INIZCTEOSA-N 0 3 391.309 3.214 10 10 GGCEHN CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)o2)N(C)C)cc1 ZINC000005097763 564212257 /nfs/dbraw/zinc/21/22/57/564212257.db2.gz IAIOKRHFQHFIEZ-AWEZNQCLSA-N 0 3 380.286 3.141 10 10 GGCEHN COc1cc(Br)cc(CN2CCC(Cc3nccn3C)CC2)c1O ZINC000121761487 564385812 /nfs/dbraw/zinc/38/58/12/564385812.db2.gz GULHDYKLDUFOLX-UHFFFAOYSA-N 0 3 394.313 3.352 10 10 GGCEHN CC1(C)CN(C(=O)c2cn[n-]c2[C@@H]2CC[NH2+]C2)c2cc(Br)ccc21 ZINC000662693745 567457576 /nfs/dbraw/zinc/45/75/76/567457576.db2.gz XCUUWBIYOKWPJS-LLVKDONJSA-N 0 3 389.297 3.187 10 10 GGCEHN COc1cccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c1OC ZINC000005097936 570417071 /nfs/dbraw/zinc/41/70/71/570417071.db2.gz UFOZIWFMNZGNBB-FQEVSTJZSA-N 0 3 397.519 3.337 10 10 GGCEHN CC(C)(C)OC(=O)NC[C@@H]1CCCCN1Cc1ccc(N2CCOCC2)cc1 ZINC000092585977 1410175779 /nfs/dbraw/zinc/17/57/79/1410175779.db2.gz DXJHSDCTNPHCNY-FQEVSTJZSA-N 0 3 389.540 3.402 10 10 GGCEHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2cccnn2)CC1 ZINC000170638936 1425270322 /nfs/dbraw/zinc/27/03/22/1425270322.db2.gz SLDIAKWFSLCAGF-UHFFFAOYSA-N 0 3 399.292 3.420 10 10 GGCEHN COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097704 204111139 /nfs/dbraw/zinc/11/11/39/204111139.db2.gz RRHLLBYPFWPPGG-GOSISDBHSA-N 0 3 375.900 3.447 10 10 GGCEHN O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cc2cc3c(cc2[O-])CCC3)CC1 ZINC000008427915 204276233 /nfs/dbraw/zinc/27/62/33/204276233.db2.gz OIUJEOKWXMDBNC-UHFFFAOYSA-N 0 3 394.471 3.460 10 10 GGCEHN Cc1cc(Br)cc([C@@H](C)[NH2+]Cc2cccnc2-n2cncn2)c1[O-] ZINC000187005779 565301473 /nfs/dbraw/zinc/30/14/73/565301473.db2.gz IUDJGNRAINUSMR-GFCCVEGCSA-N 0 3 388.269 3.290 10 10 GGCEHN COc1ccc(O)c(C2=NC3(CC[NH+](C)CC3)N[C@@H](c3ccccc3[O-])C2)c1 ZINC000015830405 570268744 /nfs/dbraw/zinc/26/87/44/570268744.db2.gz SXRIMSRUFDEAFG-GOSISDBHSA-N 0 3 381.476 3.052 10 10 GGCEHN COC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ccccn3)CC2)c1[O-] ZINC000024045507 207286305 /nfs/dbraw/zinc/28/63/05/207286305.db2.gz NKXUNHGYIMLUJN-UHFFFAOYSA-N 0 3 377.444 3.049 10 10 GGCEHN COC(=O)c1cc2ccccc2c(CN2CCN(c3ccccn3)CC2)c1O ZINC000024045507 207286310 /nfs/dbraw/zinc/28/63/10/207286310.db2.gz NKXUNHGYIMLUJN-UHFFFAOYSA-N 0 3 377.444 3.049 10 10 GGCEHN Oc1cc2c(cc1CN[C@@H]1CCOc3c(Br)cccc31)OCO2 ZINC000281855178 565752480 /nfs/dbraw/zinc/75/24/80/565752480.db2.gz BNLYNAMYVZYXLB-CYBMUJFWSA-N 0 3 378.222 3.497 10 10 GGCEHN COc1cc(Br)cc(CNC[C@H](n2cccn2)C(F)(F)F)c1O ZINC000527747674 567371658 /nfs/dbraw/zinc/37/16/58/567371658.db2.gz ZVNSIAQJJVXSSS-LBPRGKRZSA-N 0 3 394.191 3.253 10 10 GGCEHN Cc1cc(Br)cc(C[NH2+]C[C@@H]2c3ccccc3C(=O)N2C)c1[O-] ZINC000529670346 567539678 /nfs/dbraw/zinc/53/96/78/567539678.db2.gz SKHHXYPQKJVJKX-MRXNPFEDSA-N 0 3 375.266 3.380 10 10 GGCEHN COc1cc(Br)cc(CNc2ccc3c(c2)OCCNC3)c1O ZINC000530182049 567579498 /nfs/dbraw/zinc/57/94/98/567579498.db2.gz QPQRGXYAVQYUOG-UHFFFAOYSA-N 0 3 379.254 3.257 10 10 GGCEHN COc1cc(OC)cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)c1 ZINC000005097905 570417179 /nfs/dbraw/zinc/41/71/79/570417179.db2.gz HZKPRYHUVGURIV-JOCHJYFZSA-N 0 3 397.519 3.337 10 10 GGCEHN COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1OC ZINC000005098068 570417392 /nfs/dbraw/zinc/41/73/92/570417392.db2.gz QAJRMKCZWIGBON-FQEVSTJZSA-N 0 3 397.519 3.337 10 10 GGCEHN CN(C)c1ccc([C@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCCC2)cc1 ZINC000005098078 570417442 /nfs/dbraw/zinc/41/74/42/570417442.db2.gz FIHJWTAPVRWKJA-IBGZPJMESA-N 0 3 381.476 3.048 10 10 GGCEHN CC(=O)N[C@H]1CCC[N@H+](Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000124062214 1414877986 /nfs/dbraw/zinc/87/79/86/1414877986.db2.gz WKUNBTGZDOUOTJ-HNNXBMFYSA-N 0 3 377.282 3.408 10 10 GGCEHN CC(=O)N[C@H]1CCC[N@@H+](Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000124062214 1414877989 /nfs/dbraw/zinc/87/79/89/1414877989.db2.gz WKUNBTGZDOUOTJ-HNNXBMFYSA-N 0 3 377.282 3.408 10 10 GGCEHN COc1cc(O)c(CN2CCC(NC(=O)C3CCCCC3)CC2)cc1OC ZINC000159991061 1424560125 /nfs/dbraw/zinc/56/01/25/1424560125.db2.gz OLPHQGHNTIZMLS-UHFFFAOYSA-N 0 3 376.497 3.070 10 10 GGCEHN COc1cc(Br)cc(CN2CC[C@@H](C)[C@H](n3ccnc3)C2)c1O ZINC000245724916 1433506124 /nfs/dbraw/zinc/50/61/24/1433506124.db2.gz DRERKLKYEBXORD-IUODEOHRSA-N 0 3 380.286 3.443 10 10 GGCEHN COc1cc(Br)cc(CN2CC[C@H](C)[C@H](n3ccnc3)C2)c1O ZINC000245724925 1433506297 /nfs/dbraw/zinc/50/62/97/1433506297.db2.gz DRERKLKYEBXORD-SWLSCSKDSA-N 0 3 380.286 3.443 10 10 GGCEHN Oc1cc2c(cc1CN1CCCN(c3ccc(C(F)(F)F)cn3)CC1)OCO2 ZINC000014180210 210107752 /nfs/dbraw/zinc/10/77/52/210107752.db2.gz KNDCLPRGHZIYBJ-UHFFFAOYSA-N 0 3 395.381 3.247 10 10 GGCEHN CN1CCCN([C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)CC1 ZINC000245297600 209218345 /nfs/dbraw/zinc/21/83/45/209218345.db2.gz UJRBMTQUMQJDHR-NVWMPKGRSA-N 0 3 391.475 3.371 10 10 GGCEHN Oc1cc2c(cc1CN[C@H]1CCOc3c(Br)cccc31)OCO2 ZINC000281855182 565752974 /nfs/dbraw/zinc/75/29/74/565752974.db2.gz BNLYNAMYVZYXLB-ZDUSSCGKSA-N 0 3 378.222 3.497 10 10 GGCEHN Cc1cc(Br)cc(C[NH2+]C[C@@H]2CCC3(CCOCC3)[C@@H]2O)c1[O-] ZINC000282912915 565802964 /nfs/dbraw/zinc/80/29/64/565802964.db2.gz DPIQLXGVRWYCCD-SUMWQHHRSA-N 0 3 384.314 3.120 10 10 GGCEHN Cc1cc(Br)cc(C[NH+]2CCC(c3ccnn3CCO)CC2)c1[O-] ZINC000179982241 566023171 /nfs/dbraw/zinc/02/31/71/566023171.db2.gz JMHILAARUOSMRD-UHFFFAOYSA-N 0 3 394.313 3.032 10 10 GGCEHN COc1cc(Br)cc(CN2CCC[C@H]2Cn2ccnc2C)c1O ZINC000180122204 566033942 /nfs/dbraw/zinc/03/39/42/566033942.db2.gz VOQSMPVAKWAXHM-HNNXBMFYSA-N 0 3 380.286 3.333 10 10 GGCEHN COc1cc(Br)cc(CNC[C@@H](n2cccn2)C(F)(F)F)c1O ZINC000527747672 567372508 /nfs/dbraw/zinc/37/25/08/567372508.db2.gz ZVNSIAQJJVXSSS-GFCCVEGCSA-N 0 3 394.191 3.253 10 10 GGCEHN COc1cc(Br)cc(C[NH2+]C[C@H]2c3ccccc3C(=O)N2C)c1[O-] ZINC000527806116 567375194 /nfs/dbraw/zinc/37/51/94/567375194.db2.gz LFGUSUYXFPYLFE-HNNXBMFYSA-N 0 3 391.265 3.080 10 10 GGCEHN CN(C)c1ccc([C@H](CNC(=O)COc2ccc(Cl)cc2)N(C)C)cc1 ZINC000005097674 570417117 /nfs/dbraw/zinc/41/71/17/570417117.db2.gz ZRRJZTZKFWZYRQ-IBGZPJMESA-N 0 3 375.900 3.204 10 10 GGCEHN COc1ccc(CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000005097896 570417191 /nfs/dbraw/zinc/41/71/91/570417191.db2.gz RKVLQZVPCHEEIV-QFIPXVFZSA-N 0 3 381.520 3.257 10 10 GGCEHN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)o2)N(C)C)cc1 ZINC000005097762 564212280 /nfs/dbraw/zinc/21/22/80/564212280.db2.gz IAIOKRHFQHFIEZ-CQSZACIVSA-N 0 3 380.286 3.141 10 10 GGCEHN COc1cc(Br)cc(CN2CCC(Cn3cccn3)CC2)c1O ZINC000122055112 564398196 /nfs/dbraw/zinc/39/81/96/564398196.db2.gz FAQFRUKKTWYNFJ-UHFFFAOYSA-N 0 3 380.286 3.272 10 10 GGCEHN Cc1cc(Cl)cc(C[NH2+]Cc2ccc(N3CCCS3(=O)=O)cc2)c1[O-] ZINC000184429955 565134866 /nfs/dbraw/zinc/13/48/66/565134866.db2.gz WHSJOEIYFQROOU-UHFFFAOYSA-N 0 3 380.897 3.184 10 10 GGCEHN Cc1cc(Br)cc(C[N@@H+](C)C2CCN(c3cnccn3)CC2)c1[O-] ZINC000375917623 565413192 /nfs/dbraw/zinc/41/31/92/565413192.db2.gz CDKAWUBIDFNMLB-UHFFFAOYSA-N 0 3 391.313 3.354 10 10 GGCEHN Cc1cc(Br)cc(C[N@H+](C)C2CCN(c3cnccn3)CC2)c1[O-] ZINC000375917623 565413198 /nfs/dbraw/zinc/41/31/98/565413198.db2.gz CDKAWUBIDFNMLB-UHFFFAOYSA-N 0 3 391.313 3.354 10 10 GGCEHN Cc1cc(Br)cc(C[NH2+]C[C@H]2CCC3(CCOCC3)[C@@H]2O)c1[O-] ZINC000282912830 565802904 /nfs/dbraw/zinc/80/29/04/565802904.db2.gz DPIQLXGVRWYCCD-CXAGYDPISA-N 0 3 384.314 3.120 10 10 GGCEHN Cc1cc(Br)cc(C[N@H+]2CCC[C@@H]([C@@H](O)c3nccn3C)C2)c1[O-] ZINC000245942040 566012510 /nfs/dbraw/zinc/01/25/10/566012510.db2.gz UQUDHIQXWVNEAW-CXAGYDPISA-N 0 3 394.313 3.142 10 10 GGCEHN Cc1cc(Br)cc(C[N@@H+]2CCC[C@@H]([C@@H](O)c3nccn3C)C2)c1[O-] ZINC000245942040 566012514 /nfs/dbraw/zinc/01/25/14/566012514.db2.gz UQUDHIQXWVNEAW-CXAGYDPISA-N 0 3 394.313 3.142 10 10 GGCEHN COc1cc(Br)cc(CN2CCC[C@@H]2Cn2ccnc2C)c1O ZINC000180122222 566034141 /nfs/dbraw/zinc/03/41/41/566034141.db2.gz VOQSMPVAKWAXHM-OAHLLOKOSA-N 0 3 380.286 3.333 10 10 GGCEHN Cc1cc(Br)c([O-])c(CN2CCC(CO[C@H]3CC[NH2+]C3)CC2)c1 ZINC000530248514 567587967 /nfs/dbraw/zinc/58/79/67/567587967.db2.gz LRGUWRBHDCVQLA-INIZCTEOSA-N 0 3 383.330 3.054 10 10 GGCEHN CCOc1cccc(CN2CCN(CCCc3ccccc3)[C@@H](CCO)C2)c1O ZINC000020782923 570280311 /nfs/dbraw/zinc/28/03/11/570280311.db2.gz YEIYNXGJTDZSBJ-QFIPXVFZSA-N 0 3 398.547 3.292 10 10 GGCEHN CCCNC(=O)C1CC[NH+](Cc2c([O-])c(C(=O)OC)cc3ccccc32)CC1 ZINC000024990955 570402276 /nfs/dbraw/zinc/40/22/76/570402276.db2.gz SVPVRFFQWNWVGO-UHFFFAOYSA-N 0 3 384.476 3.070 10 10 GGCEHN CN(C)c1ccc([C@@H](CNC(=O)COc2ccc(Cl)cc2)N(C)C)cc1 ZINC000005097673 570417125 /nfs/dbraw/zinc/41/71/25/570417125.db2.gz ZRRJZTZKFWZYRQ-LJQANCHMSA-N 0 3 375.900 3.204 10 10 GGCEHN COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1OC ZINC000005098067 570417401 /nfs/dbraw/zinc/41/74/01/570417401.db2.gz QAJRMKCZWIGBON-HXUWFJFHSA-N 0 3 397.519 3.337 10 10 GGCEHN CN1CCCN([C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)CC1 ZINC000022037259 570778842 /nfs/dbraw/zinc/77/88/42/570778842.db2.gz UJRBMTQUMQJDHR-LRVSTDGRSA-N 0 3 391.475 3.371 10 10 GGCEHN CC(=O)N[C@@H]1CCC[N@H+](Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000124061979 1414878083 /nfs/dbraw/zinc/87/80/83/1414878083.db2.gz WKUNBTGZDOUOTJ-OAHLLOKOSA-N 0 3 377.282 3.408 10 10 GGCEHN CC(=O)N[C@@H]1CCC[N@@H+](Cc2c([O-])ccc3cc(Br)ccc32)C1 ZINC000124061979 1414878087 /nfs/dbraw/zinc/87/80/87/1414878087.db2.gz WKUNBTGZDOUOTJ-OAHLLOKOSA-N 0 3 377.282 3.408 10 10 GGCEHN