smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@]1(CN2CCOCC2)CCN(Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271029 559116621 /nfs/dbraw/zinc/11/66/21/559116621.db2.gz DFDZIFWVURQOCF-QHCPKHFHSA-N 1 3 403.567 1.820 40 0 HDABHO CC(=O)N[C@@H]1CO[C@@H]2CCCN(Cc3ccc(OCC[NH+](C)C)cc3)[C@@H]2C[C@@]1(C)O ZINC000257343001 559283461 /nfs/dbraw/zinc/28/34/61/559283461.db2.gz ZQZSRFFEGHHXSM-SSGKUCQKSA-N 1 3 419.566 1.636 40 0 HDABHO Cc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@H]3C2)cc1F ZINC000306140175 568901909 /nfs/dbraw/zinc/90/19/09/568901909.db2.gz UMHDCLGCEIQOIX-DLBZAZTESA-N 1 3 400.502 1.321 40 0 HDABHO Cc1ccc(C[N@@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@H]3C2)cc1F ZINC000306140175 568901912 /nfs/dbraw/zinc/90/19/12/568901912.db2.gz UMHDCLGCEIQOIX-DLBZAZTESA-N 1 3 400.502 1.321 40 0 HDABHO COc1cc(CN2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCCC[NH+](C)C ZINC000585274224 559118551 /nfs/dbraw/zinc/11/85/51/559118551.db2.gz URNFHDUJFXHVHM-JOCHJYFZSA-N 1 3 407.555 1.295 40 0 HDABHO C[NH+](C)CCNC(=O)c1nnc2n1C[C@H]1CN(Cc3ccc(Cl)s3)C[C@H]1C2 ZINC000306129071 568891666 /nfs/dbraw/zinc/89/16/66/568891666.db2.gz HTWJHGNEIAOWFY-CHWSQXEVSA-N 1 3 408.959 1.589 40 0 HDABHO COc1cc(CN2CC[C@](O)(CN3CCN(C)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585272942 559117193 /nfs/dbraw/zinc/11/71/93/559117193.db2.gz NMJUQOSXGCHDOD-QHCPKHFHSA-N 1 3 420.598 1.210 40 0 HDABHO COc1ccc(CC[NH3+])cc1CN1CC[C@@](C)(O)[C@H](n2cnc3c2ncnc3N)C1 ZINC000257205187 568777702 /nfs/dbraw/zinc/77/77/02/568777702.db2.gz AXZZGTUSCGMJCO-DYESRHJHSA-N 1 3 411.510 1.116 40 0 HDABHO C[NH+](C)[C@H]1CCN(C(=O)c2ccc3nnc([C@H]4CCN(Cc5cccnc5)C4)n3c2)C1 ZINC000096156196 559100272 /nfs/dbraw/zinc/10/02/72/559100272.db2.gz BZCBUKFDTOWPDG-ICSRJNTNSA-N 1 3 419.533 1.890 40 0 HDABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@@H+](Cc3cccc(Cl)c3)C[C@H]1C2 ZINC000306135668 568897600 /nfs/dbraw/zinc/89/76/00/568897600.db2.gz OXKIFKMEEFMWEB-CVEARBPZSA-N 1 3 402.930 1.527 40 0 HDABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3cccc(Cl)c3)C[C@H]1C2 ZINC000306135668 568897601 /nfs/dbraw/zinc/89/76/01/568897601.db2.gz OXKIFKMEEFMWEB-CVEARBPZSA-N 1 3 402.930 1.527 40 0 HDABHO C[NH+](C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@H]4CCN(Cc5cccnc5)C4)n3c2)C1 ZINC000096156195 559100290 /nfs/dbraw/zinc/10/02/90/559100290.db2.gz BZCBUKFDTOWPDG-AZUAARDMSA-N 1 3 419.533 1.890 40 0 HDABHO COc1cc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000257295831 559285783 /nfs/dbraw/zinc/28/57/83/559285783.db2.gz RABXNGXFYJMFKK-ROUUACIJSA-N 1 3 413.509 1.912 40 0 HDABHO O[C@@]1(CN2CCOCC2)CCN(Cc2cccc(OCC[NH+]3CCCCC3)c2)C1 ZINC000585271026 559116626 /nfs/dbraw/zinc/11/66/26/559116626.db2.gz DFDZIFWVURQOCF-HSZRJFAPSA-N 1 3 403.567 1.820 40 0 HDABHO COc1cc(C[NH2+]C[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN(C)C ZINC000585272468 559117968 /nfs/dbraw/zinc/11/79/68/559117968.db2.gz LQZICZSXJSLXPI-JOCHJYFZSA-N 1 3 415.538 1.547 40 0 HDABHO Cc1ccc(C[N@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1F ZINC000306140177 568902172 /nfs/dbraw/zinc/90/21/72/568902172.db2.gz UMHDCLGCEIQOIX-IRXDYDNUSA-N 1 3 400.502 1.321 40 0 HDABHO Cc1ccc(C[N@@H+]2C[C@@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1F ZINC000306140177 568902173 /nfs/dbraw/zinc/90/21/73/568902173.db2.gz UMHDCLGCEIQOIX-IRXDYDNUSA-N 1 3 400.502 1.321 40 0 HDABHO COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2ccc(CNC(=O)CN)cc2)cc1 ZINC000257270351 568795760 /nfs/dbraw/zinc/79/57/60/568795760.db2.gz MTVWUOBLWCDPDQ-YADHBBJMSA-N 1 3 424.545 1.274 40 0 HDABHO COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2ccc(CNC(=O)CN)cc2)cc1 ZINC000257270351 568795761 /nfs/dbraw/zinc/79/57/61/568795761.db2.gz MTVWUOBLWCDPDQ-YADHBBJMSA-N 1 3 424.545 1.274 40 0 HDABHO COc1cc(C[NH2+]C[C@@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN(C)C ZINC000585270867 559116527 /nfs/dbraw/zinc/11/65/27/559116527.db2.gz BZDXRUNSPZKVFA-QFIPXVFZSA-N 1 3 415.538 1.547 40 0 HDABHO CCc1ccc(CN2CCC3(CC2)O[C@H](C(=O)NCC[NH+](C)C)Cn2ccnc23)o1 ZINC000096243738 559104868 /nfs/dbraw/zinc/10/48/68/559104868.db2.gz KGGDTAMQGNSCBU-IBGZPJMESA-N 1 3 415.538 1.606 40 0 HDABHO CC1(C)NC(=N)NC(=[NH2+])N1c1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1 ZINC000001587055 534961609 /nfs/dbraw/zinc/96/16/09/534961609.db2.gz JFDMBYLFKZHPHM-UHFFFAOYSA-N 1 3 401.496 1.132 40 0 HDABHO C[NH+](C)[C@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CCN(Cc5cccnc5)C4)n3c2)C1 ZINC000096156194 559100224 /nfs/dbraw/zinc/10/02/24/559100224.db2.gz BZCBUKFDTOWPDG-QUCCMNQESA-N 1 3 419.533 1.890 40 0 HDABHO CN1[C@@H]2CCN(C3CC[NH+](C)CC3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)Nc1ccccc1 ZINC000022923142 291193407 /nfs/dbraw/zinc/19/34/07/291193407.db2.gz MFUQSDAAJZOTCY-VWPQPMDRSA-N 1 3 413.566 1.373 40 0 biogenic,in-vitro HDABHO COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2ccc(CNC(=O)CN)cc2)cc1 ZINC000257270348 568795738 /nfs/dbraw/zinc/79/57/38/568795738.db2.gz MTVWUOBLWCDPDQ-FCHUYYIVSA-N 1 3 424.545 1.274 40 0 HDABHO COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2ccc(CNC(=O)CN)cc2)cc1 ZINC000257270348 568795739 /nfs/dbraw/zinc/79/57/39/568795739.db2.gz MTVWUOBLWCDPDQ-FCHUYYIVSA-N 1 3 424.545 1.274 40 0 HDABHO C[NH+](C)CCNC(=O)c1nnc2n1C[C@@H]1CN(Cc3ccc(Cl)s3)C[C@H]1C2 ZINC000306129072 568891681 /nfs/dbraw/zinc/89/16/81/568891681.db2.gz HTWJHGNEIAOWFY-OLZOCXBDSA-N 1 3 408.959 1.589 40 0 HDABHO COc1cc(C[NH2+]C[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN(C)C ZINC000585270990 559116637 /nfs/dbraw/zinc/11/66/37/559116637.db2.gz CTIREJSQRUJKJY-QFIPXVFZSA-N 1 3 418.513 1.901 40 0 HDABHO Cc1cc(N2CCC(O)(CN(C)C(=O)[C@@H](N)CCCC[NH3+])CC2)c2cnccc2n1 ZINC000257245582 568789180 /nfs/dbraw/zinc/78/91/80/568789180.db2.gz IQFHBPWSWPTNDF-SFHVURJKSA-N 1 3 414.554 1.184 40 0 HDABHO COc1cc(C[NH2+]C[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN(C)C ZINC000585273519 559117463 /nfs/dbraw/zinc/11/74/63/559117463.db2.gz QHDXEKJNMZCISO-QFIPXVFZSA-N 1 3 415.538 1.465 40 0 HDABHO C[NH+](C)CCOc1ccc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)cc1 ZINC000585273007 559117223 /nfs/dbraw/zinc/11/72/23/559117223.db2.gz OLBGQFJLGZOVMZ-DQEYMECFSA-N 1 3 424.589 1.994 40 0 HDABHO COc1cc(C[NH2+]C[C@@]2(O)CCN(c3ncccn3)C2)ccc1OCCN(C)C ZINC000585270951 559116446 /nfs/dbraw/zinc/11/64/46/559116446.db2.gz CQENLCSHPJZPPM-NRFANRHFSA-N 1 3 401.511 1.157 40 0 HDABHO COc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000004133589 560600660 /nfs/dbraw/zinc/60/06/60/560600660.db2.gz ZOFJPDXQMRHECR-UHFFFAOYSA-N 1 3 419.595 1.727 40 0 HDABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1C2 ZINC000306135671 568897558 /nfs/dbraw/zinc/89/75/58/568897558.db2.gz OXKIFKMEEFMWEB-JKSUJKDBSA-N 1 3 402.930 1.527 40 0 HDABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3cccc(Cl)c3)C[C@@H]1C2 ZINC000306135671 568897560 /nfs/dbraw/zinc/89/75/60/568897560.db2.gz OXKIFKMEEFMWEB-JKSUJKDBSA-N 1 3 402.930 1.527 40 0 HDABHO Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)CCCC[NH3+])ccc12 ZINC000004899897 568941412 /nfs/dbraw/zinc/94/14/12/568941412.db2.gz NSYORZKUSRQUFF-IRXDYDNUSA-N 1 3 400.479 1.487 40 0 HDABHO COc1cc(C[NH2+]C[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCN(C)C ZINC000585270982 559116680 /nfs/dbraw/zinc/11/66/80/559116680.db2.gz CTIREJSQRUJKJY-JOCHJYFZSA-N 1 3 418.513 1.901 40 0 HDABHO Cc1ccc(C[N@H+]2C[C@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1F ZINC000306140178 568902202 /nfs/dbraw/zinc/90/22/02/568902202.db2.gz UMHDCLGCEIQOIX-SJORKVTESA-N 1 3 400.502 1.321 40 0 HDABHO Cc1ccc(C[N@@H+]2C[C@H]3Cc4nnc(C(=O)NCCN(C)C)n4C[C@@H]3C2)cc1F ZINC000306140178 568902203 /nfs/dbraw/zinc/90/22/03/568902203.db2.gz UMHDCLGCEIQOIX-SJORKVTESA-N 1 3 400.502 1.321 40 0 HDABHO COc1cc(CNC[C@]2(O)CCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000585271447 559116755 /nfs/dbraw/zinc/11/67/55/559116755.db2.gz FRQUEMHRTOTZIS-JOCHJYFZSA-N 1 3 415.538 1.547 40 0 HDABHO COc1cc(C[NH2+]C[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCN(C)C ZINC000585272469 559118099 /nfs/dbraw/zinc/11/80/99/559118099.db2.gz LQZICZSXJSLXPI-QFIPXVFZSA-N 1 3 415.538 1.547 40 0 HDABHO C[NH+](C)CCNC(=O)c1nnc2n1C[C@H]1CN(Cc3ccc(Cl)s3)C[C@@H]1C2 ZINC000306129073 568891650 /nfs/dbraw/zinc/89/16/50/568891650.db2.gz HTWJHGNEIAOWFY-QWHCGFSZSA-N 1 3 408.959 1.589 40 0 HDABHO COc1cc(CN2CC[C@](O)(CN3CCOCC3)C2)ccc1OCCC[NH+](C)C ZINC000585274231 559118630 /nfs/dbraw/zinc/11/86/30/559118630.db2.gz URNFHDUJFXHVHM-QFIPXVFZSA-N 1 3 407.555 1.295 40 0 HDABHO COc1ccc2cc(CN(CCN(C)C)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000004133628 560600640 /nfs/dbraw/zinc/60/06/40/560600640.db2.gz FDDFDFJXXWYUET-UHFFFAOYSA-N 1 3 419.595 1.727 40 0 HDABHO Cc1ccc(C[N@@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCCN(C)C)C[C@@H]3C2)cc1F ZINC000306140176 568902016 /nfs/dbraw/zinc/90/20/16/568902016.db2.gz UMHDCLGCEIQOIX-IAGOWNOFSA-N 1 3 400.502 1.321 40 0 HDABHO Cc1ccc(C[N@H+]2C[C@@H]3Cn4c(nnc4C(=O)NCCN(C)C)C[C@@H]3C2)cc1F ZINC000306140176 568902018 /nfs/dbraw/zinc/90/20/18/568902018.db2.gz UMHDCLGCEIQOIX-IAGOWNOFSA-N 1 3 400.502 1.321 40 0 HDABHO COc1cc(C[NH2+]C[C@]2(O)CCN(c3ncccn3)C2)ccc1OCCN(C)C ZINC000585270964 559116504 /nfs/dbraw/zinc/11/65/04/559116504.db2.gz CQENLCSHPJZPPM-OAQYLSRUSA-N 1 3 401.511 1.157 40 0 HDABHO CN1CCN([C@H]2CN(Cc3cccc(OCC[NH+]4CCCCC4)c3)C[C@@H]2O)CC1 ZINC000585270795 559116542 /nfs/dbraw/zinc/11/65/42/559116542.db2.gz BERJXDXXSOUWAR-GOTSBHOMSA-N 1 3 402.583 1.344 40 0 HDABHO COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2cccc(CNC(=O)CN)c2)cc1 ZINC000257291511 568802055 /nfs/dbraw/zinc/80/20/55/568802055.db2.gz QHHHZFCOZDXAGB-VXKWHMMOSA-N 1 3 424.545 1.274 40 0 HDABHO COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2cccc(CNC(=O)CN)c2)cc1 ZINC000257291511 568802056 /nfs/dbraw/zinc/80/20/56/568802056.db2.gz QHHHZFCOZDXAGB-VXKWHMMOSA-N 1 3 424.545 1.274 40 0 HDABHO COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2cccc(CNC(=O)CN)c2)cc1 ZINC000257291510 568802072 /nfs/dbraw/zinc/80/20/72/568802072.db2.gz QHHHZFCOZDXAGB-FGZHOGPDSA-N 1 3 424.545 1.274 40 0 HDABHO COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2cccc(CNC(=O)CN)c2)cc1 ZINC000257291510 568802073 /nfs/dbraw/zinc/80/20/73/568802073.db2.gz QHHHZFCOZDXAGB-FGZHOGPDSA-N 1 3 424.545 1.274 40 0 HDABHO C[NH+](C)[C@@H]1CCN(C(=O)c2ccc3nnc([C@@H]4CCN(Cc5cccnc5)C4)n3c2)C1 ZINC000096156193 559100231 /nfs/dbraw/zinc/10/02/31/559100231.db2.gz BZCBUKFDTOWPDG-UYAOXDASSA-N 1 3 419.533 1.890 40 0 HDABHO CNC(=O)[C@@H]1C[C@@H]([NH3+])[C@H](c2ccccc2)N1C(=O)c1cccc(OCCN(C)C)c1 ZINC000585261652 559108944 /nfs/dbraw/zinc/10/89/44/559108944.db2.gz VFNCSAWTEJBTLR-HKBOAZHASA-N 1 3 410.518 1.656 40 0 HDABHO CNC(=O)[C@@H]1C[C@@H](N)[C@H](c2ccccc2)N1C(=O)c1cccc(OCC[NH+](C)C)c1 ZINC000585261652 559108946 /nfs/dbraw/zinc/10/89/46/559108946.db2.gz VFNCSAWTEJBTLR-HKBOAZHASA-N 1 3 410.518 1.656 40 0 HDABHO COc1cc(C[NH2+]C[C@]2(O)CCCN(c3cnccn3)C2)ccc1OCCN(C)C ZINC000585270863 559116468 /nfs/dbraw/zinc/11/64/68/559116468.db2.gz BZDXRUNSPZKVFA-JOCHJYFZSA-N 1 3 415.538 1.547 40 0 HDABHO COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@@H]2c2ccc(CNC(=O)CN)cc2)cc1 ZINC000257270349 568795752 /nfs/dbraw/zinc/79/57/52/568795752.db2.gz MTVWUOBLWCDPDQ-FGZHOGPDSA-N 1 3 424.545 1.274 40 0 HDABHO COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2ccc(CNC(=O)CN)cc2)cc1 ZINC000257270349 568795753 /nfs/dbraw/zinc/79/57/53/568795753.db2.gz MTVWUOBLWCDPDQ-FGZHOGPDSA-N 1 3 424.545 1.274 40 0 HDABHO CN1CCN(C[C@H]2CC3(CC[NH+](Cc4cccc(N5CCOCC5)n4)CC3)O2)CC1 ZINC000306127267 568889965 /nfs/dbraw/zinc/88/99/65/568889965.db2.gz FTNYFSAGSZQXEB-OAQYLSRUSA-N 1 3 415.582 1.289 40 0 HDABHO C[NH+](C)CCNC(=O)[C@@H]1Cn2ccnc2C2(CCN(Cc3cccc(F)c3)CC2)O1 ZINC000096243739 559104855 /nfs/dbraw/zinc/10/48/55/559104855.db2.gz PYXRWJOGYIARHR-IBGZPJMESA-N 1 3 415.513 1.590 40 0 HDABHO CCc1ccc(CN2CCC3(CC2)O[C@@H](C(=O)NCC[NH+](C)C)Cn2ccnc23)o1 ZINC000096243737 559104944 /nfs/dbraw/zinc/10/49/44/559104944.db2.gz KGGDTAMQGNSCBU-LJQANCHMSA-N 1 3 415.538 1.606 40 0 HDABHO COc1cc(CNC[C@@]2(O)CCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000585271449 559116803 /nfs/dbraw/zinc/11/68/03/559116803.db2.gz FRQUEMHRTOTZIS-QFIPXVFZSA-N 1 3 415.538 1.547 40 0 HDABHO CN1C(=O)[C@]2(CCCN(C(=O)[C@@H](N)CCCC[NH3+])C2)C[C@@H](O)[C@@H]1c1ccccc1 ZINC000585285914 559121650 /nfs/dbraw/zinc/12/16/50/559121650.db2.gz UAENHUPOYPMXTK-LMVRJCEZSA-N 1 3 402.539 1.016 40 0 HDABHO COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@@H]2c2cccc(CNC(=O)CN)c2)cc1 ZINC000257291512 568802104 /nfs/dbraw/zinc/80/21/04/568802104.db2.gz QHHHZFCOZDXAGB-YADHBBJMSA-N 1 3 424.545 1.274 40 0 HDABHO COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2cccc(CNC(=O)CN)c2)cc1 ZINC000257291512 568802107 /nfs/dbraw/zinc/80/21/07/568802107.db2.gz QHHHZFCOZDXAGB-YADHBBJMSA-N 1 3 424.545 1.274 40 0 HDABHO C[NH+](C)CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12COc1ccccc1C(=O)N2 ZINC000072334426 558935576 /nfs/dbraw/zinc/93/55/76/558935576.db2.gz HKMRFQNJMATGRM-RDPSFJRHSA-N 1 3 422.529 1.357 40 0 HDABHO COc1ccc(CCNC(=O)[C@H]2C[N@H+](C)C[C@H]2c2ccc(CNC(=O)CN)cc2)cc1 ZINC000257270350 568795785 /nfs/dbraw/zinc/79/57/85/568795785.db2.gz MTVWUOBLWCDPDQ-VXKWHMMOSA-N 1 3 424.545 1.274 40 0 HDABHO COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2ccc(CNC(=O)CN)cc2)cc1 ZINC000257270350 568795786 /nfs/dbraw/zinc/79/57/86/568795786.db2.gz MTVWUOBLWCDPDQ-VXKWHMMOSA-N 1 3 424.545 1.274 40 0 HDABHO C[NH+](C)CCNC(=O)c1nnc2n1C[C@@H]1CN(Cc3ccc(Cl)s3)C[C@@H]1C2 ZINC000306129074 568891688 /nfs/dbraw/zinc/89/16/88/568891688.db2.gz HTWJHGNEIAOWFY-STQMWFEESA-N 1 3 408.959 1.589 40 0 HDABHO CN(CC[NH+](C)C)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]1O ZINC000022922211 291193072 /nfs/dbraw/zinc/19/30/72/291193072.db2.gz ZEZIYHSFQYOQAH-HSFUPAIVSA-N 1 3 419.444 1.021 40 0 biogenic,in-vitro HDABHO COc1cc(CN2CC[C@@](O)(CN3CCN(C)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585272934 559117107 /nfs/dbraw/zinc/11/71/07/559117107.db2.gz NMJUQOSXGCHDOD-HSZRJFAPSA-N 1 3 420.598 1.210 40 0 HDABHO COc1cc(C[NH2+]C[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCN(C)C ZINC000585273517 559117479 /nfs/dbraw/zinc/11/74/79/559117479.db2.gz QHDXEKJNMZCISO-JOCHJYFZSA-N 1 3 415.538 1.465 40 0 HDABHO CN(C)CCNC(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000257291824 568802043 /nfs/dbraw/zinc/80/20/43/568802043.db2.gz QITULFSSAFUPGB-SFTDATJTSA-N 1 3 422.577 1.970 40 0 HDABHO CN(C)CCNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000257291824 568802044 /nfs/dbraw/zinc/80/20/44/568802044.db2.gz QITULFSSAFUPGB-SFTDATJTSA-N 1 3 422.577 1.970 40 0 HDABHO C[NH+](C)CCNC(=O)[C@H]1Cn2ccnc2C2(CCN(Cc3cccc(F)c3)CC2)O1 ZINC000096243740 559104952 /nfs/dbraw/zinc/10/49/52/559104952.db2.gz PYXRWJOGYIARHR-LJQANCHMSA-N 1 3 415.513 1.590 40 0 HDABHO COc1ccc(CCNC(=O)[C@@H]2C[N@H+](C)C[C@H]2c2cccc(CNC(=O)CN)c2)cc1 ZINC000257291509 568802082 /nfs/dbraw/zinc/80/20/82/568802082.db2.gz QHHHZFCOZDXAGB-FCHUYYIVSA-N 1 3 424.545 1.274 40 0 HDABHO COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2cccc(CNC(=O)CN)c2)cc1 ZINC000257291509 568802083 /nfs/dbraw/zinc/80/20/83/568802083.db2.gz QHHHZFCOZDXAGB-FCHUYYIVSA-N 1 3 424.545 1.274 40 0 HDABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@@H+](Cc3cccc(Cl)c3)C[C@H]1C2 ZINC000306135670 568897452 /nfs/dbraw/zinc/89/74/52/568897452.db2.gz OXKIFKMEEFMWEB-HZPDHXFCSA-N 1 3 402.930 1.527 40 0 HDABHO CN(C)CCNC(=O)c1nnc2n1C[C@H]1C[N@H+](Cc3cccc(Cl)c3)C[C@H]1C2 ZINC000306135670 568897454 /nfs/dbraw/zinc/89/74/54/568897454.db2.gz OXKIFKMEEFMWEB-HZPDHXFCSA-N 1 3 402.930 1.527 40 0 HDABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1C2 ZINC000306135669 568897487 /nfs/dbraw/zinc/89/74/87/568897487.db2.gz OXKIFKMEEFMWEB-HOTGVXAUSA-N 1 3 402.930 1.527 40 0 HDABHO CN(C)CCNC(=O)c1nnc2n1C[C@@H]1C[N@H+](Cc3cccc(Cl)c3)C[C@@H]1C2 ZINC000306135669 568897489 /nfs/dbraw/zinc/89/74/89/568897489.db2.gz OXKIFKMEEFMWEB-HOTGVXAUSA-N 1 3 402.930 1.527 40 0 HDABHO