smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(CN2CCCC[C@H]2c2cccnc2)c1O ZINC000022023260 1013605298 /nfs/dbraw/zinc/60/52/98/1013605298.db2.gz YDARNGLHRHXDFI-KRWDZBQOSA-N 0 3 312.413 3.913 50 10 DHCAHN CC[C@H]([NH2+][C@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1[O-] ZINC000156938420 197150920 /nfs/dbraw/zinc/15/09/20/197150920.db2.gz SXUGFGXPJAKYOX-KDOFPFPSSA-N 0 3 322.412 3.775 50 10 DHCAHN FC(F)Oc1ccc(N2CCC(NCc3ccco3)CC2)cc1 ZINC000071924615 563372178 /nfs/dbraw/zinc/37/21/78/563372178.db2.gz SYCFJMJNZOFSAF-UHFFFAOYSA-N 0 3 322.355 3.640 50 10 DHCAHN Oc1cc2c(cc1O)[C@H](Cc1cccc3ccccc31)NCC2 ZINC000033996154 563446425 /nfs/dbraw/zinc/44/64/25/563446425.db2.gz YGCQFKVNIBDJFW-SFHVURJKSA-N 0 3 305.377 3.681 50 10 investigational DHCAHN COc1ccc(CN2CCC[C@@H]2c2cc(C(C)C)no2)c(O)c1 ZINC000035511268 563452757 /nfs/dbraw/zinc/45/27/57/563452757.db2.gz UUDDFEAZMIWURN-MRXNPFEDSA-N 0 3 316.401 3.849 50 10 DHCAHN CCOc1cccc([C@H]2NCc3ccccc3-n3cccc32)c1O ZINC000055211538 1019481819 /nfs/dbraw/zinc/48/18/19/1019481819.db2.gz VKGYRFKOXCRQAY-LJQANCHMSA-N 0 3 320.392 3.774 50 10 DHCAHN CN(C)c1ccc([C@H]2NCCc3c4cc(F)ccc4[nH]c32)cc1 ZINC000003737927 181044637 /nfs/dbraw/zinc/04/46/37/181044637.db2.gz XILJMQOUGAXNFZ-GOSISDBHSA-N 0 3 309.388 3.608 50 10 DHCAHN CC[C@@H]([NH2+][C@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1[O-] ZINC000156938567 197150718 /nfs/dbraw/zinc/15/07/18/197150718.db2.gz SXUGFGXPJAKYOX-RDTXWAMCSA-N 0 3 322.412 3.775 50 10 DHCAHN CC[C@@H]([NH2+]Cc1ccc2c(c1)OCCCO2)c1ccccc1[O-] ZINC000155597230 197070192 /nfs/dbraw/zinc/07/01/92/197070192.db2.gz NZNNNKPZGJUPDM-MRXNPFEDSA-N 0 3 313.397 3.794 50 10 DHCAHN CC[C@@H]([NH2+][C@@H](CC)c1ccccc1[O-])c1c(C)nn(C)c1C ZINC000156105096 563931785 /nfs/dbraw/zinc/93/17/85/563931785.db2.gz FOYSXIPDLAVMHT-JKSUJKDBSA-N 0 3 301.434 3.935 50 10 DHCAHN CC[C@H]([NH2+][C@@H](CC)c1ccccc1[O-])c1c(C)nn(C)c1C ZINC000156104849 563931836 /nfs/dbraw/zinc/93/18/36/563931836.db2.gz FOYSXIPDLAVMHT-HOTGVXAUSA-N 0 3 301.434 3.935 50 10 DHCAHN C[C@H](NCc1ccccc1O)c1nc2cc(Cl)ccc2[nH]1 ZINC000069814294 563954841 /nfs/dbraw/zinc/95/48/41/563954841.db2.gz KMNGPURDNSZZKZ-JTQLQIEISA-N 0 3 301.777 3.773 50 10 DHCAHN CCOc1cccc(CN2Cc3ccccc3O[C@@H](C)C2)c1O ZINC000012149518 1019918786 /nfs/dbraw/zinc/91/87/86/1019918786.db2.gz HLZDTVZEPZNWER-AWEZNQCLSA-N 0 3 313.397 3.574 50 10 DHCAHN Cc1ccc2c(c1)CN(Cc1ccc(N(C)C)cc1)C[C@@H](C)O2 ZINC000299765724 1023301715 /nfs/dbraw/zinc/30/17/15/1023301715.db2.gz CFSJFTYRJKZPOO-MRXNPFEDSA-N 0 3 310.441 3.844 50 10 DHCAHN Cc1ccc(C[N@@H+](Cc2ccccc2[O-])C[C@@H]2CCCO2)cc1 ZINC000096970983 185394738 /nfs/dbraw/zinc/39/47/38/185394738.db2.gz ADNGVFVDYSBQQL-IBGZPJMESA-N 0 3 311.425 3.882 50 10 DHCAHN Cc1ccc(C[N@H+](Cc2ccccc2[O-])C[C@@H]2CCCO2)cc1 ZINC000096970983 185394739 /nfs/dbraw/zinc/39/47/39/185394739.db2.gz ADNGVFVDYSBQQL-IBGZPJMESA-N 0 3 311.425 3.882 50 10 DHCAHN C[C@@H]1CN(Cc2cc3c(cc2O)CCC3)C[C@@H](c2ccccc2)O1 ZINC000063126103 184271665 /nfs/dbraw/zinc/27/16/65/184271665.db2.gz VHEJBRGYNOKZLC-VFNWGFHPSA-N 0 3 323.436 3.843 50 10 DHCAHN Cc1ccc(C)c(N2CCN(Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000055292252 563473424 /nfs/dbraw/zinc/47/34/24/563473424.db2.gz BJLQKLHWFDGIHI-UHFFFAOYSA-N 0 3 323.484 3.692 50 10 DHCAHN CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/C=C1/CCCN1C ZINC000100269720 563591670 /nfs/dbraw/zinc/59/16/70/563591670.db2.gz HPVHJVGWOQULRG-IDMWQADZSA-N 0 3 315.804 3.598 50 10 DHCAHN C[C@H]1CN(Cc2cc3c(cc2O)CCC3)C[C@@H](c2ccccc2)O1 ZINC000229773798 563870790 /nfs/dbraw/zinc/87/07/90/563870790.db2.gz VHEJBRGYNOKZLC-BTYIYWSLSA-N 0 3 323.436 3.843 50 10 DHCAHN CCc1onc(C)c1[C@@H]1CCCN1Cc1cccc(OC)c1O ZINC000021720944 182286278 /nfs/dbraw/zinc/28/62/78/182286278.db2.gz JYLHXOHEYJUEPH-AWEZNQCLSA-N 0 3 316.401 3.597 50 10 DHCAHN COc1ccc(CN2CCC[C@H]2c2cc(C(C)C)no2)c(O)c1 ZINC000035511267 563452473 /nfs/dbraw/zinc/45/24/73/563452473.db2.gz UUDDFEAZMIWURN-INIZCTEOSA-N 0 3 316.401 3.849 50 10 DHCAHN COc1cccc(CN(C)Cc2[nH]c3ccccc3c2C)c1O ZINC000067740812 563489470 /nfs/dbraw/zinc/48/94/70/563489470.db2.gz XAHCTJQBQFFGPA-UHFFFAOYSA-N 0 3 310.397 3.823 50 10 DHCAHN CC(C)(C)c1n[nH]cc1CNCc1ccc(N2CCCC2)cc1 ZINC000097159312 563507657 /nfs/dbraw/zinc/50/76/57/563507657.db2.gz AEDHUVYTXGROEH-UHFFFAOYSA-N 0 3 312.461 3.597 50 10 DHCAHN CCOc1cccc(CN2Cc3ccccc3O[C@H](C)C2)c1O ZINC000012149517 1019919318 /nfs/dbraw/zinc/91/93/18/1019919318.db2.gz HLZDTVZEPZNWER-CQSZACIVSA-N 0 3 313.397 3.574 50 10 DHCAHN CN(C)c1ccc([C@@H]2NCCc3c4cc(F)ccc4[nH]c32)cc1 ZINC000003737926 181044680 /nfs/dbraw/zinc/04/46/80/181044680.db2.gz XILJMQOUGAXNFZ-SFHVURJKSA-N 0 3 309.388 3.608 50 10 DHCAHN CCCCN1C(=O)/C(=C/C=C2/CC(C)(C)CN2C)SC1=S ZINC000057838182 184056262 /nfs/dbraw/zinc/05/62/62/184056262.db2.gz UAAVMQTUBLHHRK-AJDRMPRJSA-N 0 3 324.515 3.776 50 10 DHCAHN Cc1cccc([C@@H]2C[N@H+](C)CCc3c(Cl)c([O-])c(O)cc32)c1 ZINC000002511851 563305106 /nfs/dbraw/zinc/30/51/06/563305106.db2.gz JXMYTVOBSFOHAF-HNNXBMFYSA-N 0 3 317.816 3.679 50 10 in-vitro DHCAHN Cc1cccc([C@@H]2C[N@@H+](C)CCc3c(Cl)c([O-])c(O)cc32)c1 ZINC000002511851 563305108 /nfs/dbraw/zinc/30/51/08/563305108.db2.gz JXMYTVOBSFOHAF-HNNXBMFYSA-N 0 3 317.816 3.679 50 10 in-vitro DHCAHN CC[C@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccccc1[O-] ZINC000225406343 563753781 /nfs/dbraw/zinc/75/37/81/563753781.db2.gz OUERVNOWRXWZAM-JKSUJKDBSA-N 0 3 305.805 3.820 50 10 DHCAHN Cc1ccsc1C(=O)[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000012206751 563364493 /nfs/dbraw/zinc/36/44/93/563364493.db2.gz OBOFSBKZBKENJV-OAHLLOKOSA-N 0 3 315.438 3.857 50 10 DHCAHN Cc1ccsc1C(=O)[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000012206751 563364495 /nfs/dbraw/zinc/36/44/95/563364495.db2.gz OBOFSBKZBKENJV-OAHLLOKOSA-N 0 3 315.438 3.857 50 10 DHCAHN Oc1cc2c(cc1CN1CCC[C@@H]1c1cccs1)OCO2 ZINC000007143261 563904011 /nfs/dbraw/zinc/90/40/11/563904011.db2.gz IQDSRDYOOMTNAC-GFCCVEGCSA-N 0 3 303.383 3.520 50 10 DHCAHN [O-]c1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1cccs1)OCO2 ZINC000007143261 563904012 /nfs/dbraw/zinc/90/40/12/563904012.db2.gz IQDSRDYOOMTNAC-GFCCVEGCSA-N 0 3 303.383 3.520 50 10 DHCAHN [O-]c1cc2c(cc1C[N@H+]1CCC[C@@H]1c1cccs1)OCO2 ZINC000007143261 563904013 /nfs/dbraw/zinc/90/40/13/563904013.db2.gz IQDSRDYOOMTNAC-GFCCVEGCSA-N 0 3 303.383 3.520 50 10 DHCAHN CCOc1cccc(CNCc2ccc(SC)cc2)c1O ZINC000040477130 183075451 /nfs/dbraw/zinc/07/54/51/183075451.db2.gz CBNDXUDKBRKQMF-UHFFFAOYSA-N 0 3 303.427 3.803 50 10 DHCAHN CCOc1cccc(C[NH2+]Cc2ccc(SC)cc2)c1[O-] ZINC000040477130 183075454 /nfs/dbraw/zinc/07/54/54/183075454.db2.gz CBNDXUDKBRKQMF-UHFFFAOYSA-N 0 3 303.427 3.803 50 10 DHCAHN CC[C@@H](CO)[N@H+](Cc1cccs1)Cc1cccc(C)c1[O-] ZINC000063845591 563485271 /nfs/dbraw/zinc/48/52/71/563485271.db2.gz ZIQLGJUYLQVMIN-HNNXBMFYSA-N 0 3 305.443 3.535 50 10 DHCAHN CC[C@@H](CO)[N@@H+](Cc1cccs1)Cc1cccc(C)c1[O-] ZINC000063845591 563485277 /nfs/dbraw/zinc/48/52/77/563485277.db2.gz ZIQLGJUYLQVMIN-HNNXBMFYSA-N 0 3 305.443 3.535 50 10 DHCAHN Oc1ccccc1CN1CCc2onc(-c3cccc(F)c3)c2C1 ZINC000067803640 563491309 /nfs/dbraw/zinc/49/13/09/563491309.db2.gz PIPKFBMCJZHRCD-UHFFFAOYSA-N 0 3 324.355 3.745 50 10 DHCAHN C[C@@H](NCc1ccc(N(C)C)cc1)c1ccc(-n2ccnc2)cc1 ZINC000025356110 563726700 /nfs/dbraw/zinc/72/67/00/563726700.db2.gz BQRXREOXLWAAQA-MRXNPFEDSA-N 0 3 320.440 3.789 50 10 DHCAHN CCc1onc(C)c1[C@H]1CCCN1Cc1cccc(OC)c1O ZINC000021720946 182286733 /nfs/dbraw/zinc/28/67/33/182286733.db2.gz JYLHXOHEYJUEPH-CQSZACIVSA-N 0 3 316.401 3.597 50 10 DHCAHN Cc1cccc(N2CCN(Cc3cc4c(cc3O)CCC4)CC2)c1 ZINC000012637678 134508694 /nfs/dbraw/zinc/50/86/94/134508694.db2.gz QHPYRYHBJJCZAQ-UHFFFAOYSA-N 0 3 322.452 3.512 50 10 DHCAHN CC(C)c1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1 ZINC000000333367 535372882 /nfs/dbraw/zinc/37/28/82/535372882.db2.gz UIOJEXKUHMUQHC-UHFFFAOYSA-N 0 3 310.441 3.838 50 10 DHCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000019634827 563416243 /nfs/dbraw/zinc/41/62/43/563416243.db2.gz BBVMRYLCSDWAKO-UHFFFAOYSA-N 0 3 318.420 3.868 50 10 DHCAHN COc1ccc(C[N@H+]2CC=C(c3ccc(F)cc3)CC2)c([O-])c1 ZINC000000757225 563271789 /nfs/dbraw/zinc/27/17/89/563271789.db2.gz KPRFCHHQEVLEKF-UHFFFAOYSA-N 0 3 313.372 3.829 50 10 DHCAHN COc1ccc(C[N@@H+]2CC=C(c3ccc(F)cc3)CC2)c([O-])c1 ZINC000000757225 563271791 /nfs/dbraw/zinc/27/17/91/563271791.db2.gz KPRFCHHQEVLEKF-UHFFFAOYSA-N 0 3 313.372 3.829 50 10 DHCAHN COc1cccc(CN2CCC[C@H]2c2cc(C(C)C)no2)c1O ZINC000064984504 563486700 /nfs/dbraw/zinc/48/67/00/563486700.db2.gz MMALUPRLGKJQDD-HNNXBMFYSA-N 0 3 316.401 3.849 50 10 DHCAHN CC(C)[C@@H](NCc1ccc(N(C)CCO)cc1)c1cccs1 ZINC000048310709 563695869 /nfs/dbraw/zinc/69/58/69/563695869.db2.gz PGSCLLMHVKSQLR-GOSISDBHSA-N 0 3 318.486 3.664 50 10 DHCAHN CC[C@H]([NH2+][C@@H](CO)c1ccc(Cl)cc1)c1ccccc1[O-] ZINC000225406300 563754027 /nfs/dbraw/zinc/75/40/27/563754027.db2.gz OUERVNOWRXWZAM-HOTGVXAUSA-N 0 3 305.805 3.820 50 10 DHCAHN COc1ccc(-n2c(C)cc(CNCc3cccnc3)c2C)cc1 ZINC000012549731 563800489 /nfs/dbraw/zinc/80/04/89/563800489.db2.gz YFWGGYHOKOSGBC-UHFFFAOYSA-N 0 3 321.424 3.788 50 10 DHCAHN CC[C@@H]([NH2+][C@H](CC)c1ccccc1[O-])c1c(C)nn(C)c1C ZINC000156105205 563931843 /nfs/dbraw/zinc/93/18/43/563931843.db2.gz FOYSXIPDLAVMHT-HZPDHXFCSA-N 0 3 301.434 3.935 50 10 DHCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@H](Nc2cccc(F)c2)C1 ZINC000015073193 563406745 /nfs/dbraw/zinc/40/67/45/563406745.db2.gz PGLFJMMAGOSMBA-QGZVFWFLSA-N 0 3 300.377 3.608 50 10 DHCAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](Nc2cccc(F)c2)C1 ZINC000015073193 563406747 /nfs/dbraw/zinc/40/67/47/563406747.db2.gz PGLFJMMAGOSMBA-QGZVFWFLSA-N 0 3 300.377 3.608 50 10 DHCAHN Cc1ccc2c(c1)CN(Cc1ccc(N(C)C)cc1)C[C@H](C)O2 ZINC000299765722 1023300944 /nfs/dbraw/zinc/30/09/44/1023300944.db2.gz CFSJFTYRJKZPOO-INIZCTEOSA-N 0 3 310.441 3.844 50 10 DHCAHN CC(=O)Nc1cccc2c1CCN(Cc1cc(C)c(C)cc1O)C2 ZINC000040155857 183040605 /nfs/dbraw/zinc/04/06/05/183040605.db2.gz OJCPIAPSRHUVPV-UHFFFAOYSA-N 0 3 324.424 3.526 50 10 DHCAHN COCC[N@H+](Cc1sccc1C)Cc1cc(F)ccc1[O-] ZINC000055392857 563475272 /nfs/dbraw/zinc/47/52/72/563475272.db2.gz OHIRVZQFKQJTIL-UHFFFAOYSA-N 0 3 309.406 3.550 50 10 DHCAHN COCC[N@@H+](Cc1sccc1C)Cc1cc(F)ccc1[O-] ZINC000055392857 563475274 /nfs/dbraw/zinc/47/52/74/563475274.db2.gz OHIRVZQFKQJTIL-UHFFFAOYSA-N 0 3 309.406 3.550 50 10 DHCAHN CC(C)[C@H](NCc1ccc(N(C)CCO)cc1)c1cccs1 ZINC000048310707 563695682 /nfs/dbraw/zinc/69/56/82/563695682.db2.gz PGSCLLMHVKSQLR-SFHVURJKSA-N 0 3 318.486 3.664 50 10 DHCAHN COc1cc(C)c([C@@H](C)[NH2+]Cc2ccccc2[O-])cc1OC ZINC000078394096 563960994 /nfs/dbraw/zinc/96/09/94/563960994.db2.gz BFBHRFOBGVMLQX-CYBMUJFWSA-N 0 3 301.386 3.569 50 10 DHCAHN CC[C@@H]([NH2+][C@@H](CO)c1ccc(Cl)cc1)c1ccccc1[O-] ZINC000225406205 563754009 /nfs/dbraw/zinc/75/40/09/563754009.db2.gz OUERVNOWRXWZAM-CVEARBPZSA-N 0 3 305.805 3.820 50 10 DHCAHN CC[C@H]([NH2+]Cc1cccc(N2CCCC2=O)c1)c1ccccc1[O-] ZINC000155135952 197024967 /nfs/dbraw/zinc/02/49/67/197024967.db2.gz KQFLAFIBRUUSGV-SFHVURJKSA-N 0 3 324.424 3.760 50 10 DHCAHN C[C@@H](NCc1ccccc1O)c1nc2cc(Cl)ccc2[nH]1 ZINC000069814295 563954698 /nfs/dbraw/zinc/95/46/98/563954698.db2.gz KMNGPURDNSZZKZ-SNVBAGLBSA-N 0 3 301.777 3.773 50 10 DHCAHN [O-]c1ccc2ccccc2c1[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000019335806 182117161 /nfs/dbraw/zinc/11/71/61/182117161.db2.gz WESLOKYESXZJSF-OAQYLSRUSA-N 0 3 319.404 3.967 50 10 DHCAHN CC[C@H]([NH2+][C@@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1[O-] ZINC000156938126 197151166 /nfs/dbraw/zinc/15/11/66/197151166.db2.gz SXUGFGXPJAKYOX-KSSFIOAISA-N 0 3 322.412 3.775 50 10 DHCAHN CC[C@H](CO)[N@H+](Cc1ccsc1)Cc1cccc(C)c1[O-] ZINC000055131958 563471932 /nfs/dbraw/zinc/47/19/32/563471932.db2.gz DBNQVMSTHCGULK-MRXNPFEDSA-N 0 3 305.443 3.535 50 10 DHCAHN CC[C@H](CO)[N@@H+](Cc1ccsc1)Cc1cccc(C)c1[O-] ZINC000055131958 563471933 /nfs/dbraw/zinc/47/19/33/563471933.db2.gz DBNQVMSTHCGULK-MRXNPFEDSA-N 0 3 305.443 3.535 50 10 DHCAHN CC[C@H](CO)N(Cc1ccsc1)Cc1cccc(C)c1O ZINC000055131958 563471934 /nfs/dbraw/zinc/47/19/34/563471934.db2.gz DBNQVMSTHCGULK-MRXNPFEDSA-N 0 3 305.443 3.535 50 10 DHCAHN Cc1ccc(-c2n[nH]cc2CNCc2ccc(N(C)C)cc2)cc1 ZINC000012531660 563798220 /nfs/dbraw/zinc/79/82/20/563798220.db2.gz IMIYTAOLEANDSF-UHFFFAOYSA-N 0 3 320.440 3.741 50 10 DHCAHN CC[C@H]([NH2+]Cc1ccc2c(c1)OCCCO2)c1ccccc1[O-] ZINC000155597122 197070035 /nfs/dbraw/zinc/07/00/35/197070035.db2.gz NZNNNKPZGJUPDM-INIZCTEOSA-N 0 3 313.397 3.794 50 10 DHCAHN CC[C@@H](CO)[N@H+](Cc1ccsc1)Cc1cccc(C)c1[O-] ZINC000055131955 563471730 /nfs/dbraw/zinc/47/17/30/563471730.db2.gz DBNQVMSTHCGULK-INIZCTEOSA-N 0 3 305.443 3.535 50 10 DHCAHN CC[C@@H](CO)[N@@H+](Cc1ccsc1)Cc1cccc(C)c1[O-] ZINC000055131955 563471735 /nfs/dbraw/zinc/47/17/35/563471735.db2.gz DBNQVMSTHCGULK-INIZCTEOSA-N 0 3 305.443 3.535 50 10 DHCAHN CC[C@@H](CO)N(Cc1ccsc1)Cc1cccc(C)c1O ZINC000055131955 563471738 /nfs/dbraw/zinc/47/17/38/563471738.db2.gz DBNQVMSTHCGULK-INIZCTEOSA-N 0 3 305.443 3.535 50 10 DHCAHN C[C@H](NCc1ccc(N(C)C)cc1)c1ccc(-n2ccnc2)cc1 ZINC000025356114 563726736 /nfs/dbraw/zinc/72/67/36/563726736.db2.gz BQRXREOXLWAAQA-INIZCTEOSA-N 0 3 320.440 3.789 50 10 DHCAHN Oc1cc2c(cc1CN1CCC[C@H]1c1cccs1)OCO2 ZINC000007143258 563904006 /nfs/dbraw/zinc/90/40/06/563904006.db2.gz IQDSRDYOOMTNAC-LBPRGKRZSA-N 0 3 303.383 3.520 50 10 DHCAHN [O-]c1cc2c(cc1C[N@@H+]1CCC[C@H]1c1cccs1)OCO2 ZINC000007143258 563904007 /nfs/dbraw/zinc/90/40/07/563904007.db2.gz IQDSRDYOOMTNAC-LBPRGKRZSA-N 0 3 303.383 3.520 50 10 DHCAHN [O-]c1cc2c(cc1C[N@H+]1CCC[C@H]1c1cccs1)OCO2 ZINC000007143258 563904008 /nfs/dbraw/zinc/90/40/08/563904008.db2.gz IQDSRDYOOMTNAC-LBPRGKRZSA-N 0 3 303.383 3.520 50 10 DHCAHN CC(C)(C)c1cccc(C[N@@H+]2CC[C@@]3(O)CCCC[C@H]3C2)c1[O-] ZINC000067908217 563493573 /nfs/dbraw/zinc/49/35/73/563493573.db2.gz SDVJIBBEKIQWAT-JXFKEZNVSA-N 0 3 317.473 3.817 50 10 DHCAHN CC(C)(C)c1cccc(C[N@H+]2CC[C@@]3(O)CCCC[C@H]3C2)c1[O-] ZINC000067908217 563493575 /nfs/dbraw/zinc/49/35/75/563493575.db2.gz SDVJIBBEKIQWAT-JXFKEZNVSA-N 0 3 317.473 3.817 50 10 DHCAHN Cc1cccc(N2CCN(Cc3cc(C)c(C)cc3O)CC2)c1 ZINC000012610411 563803624 /nfs/dbraw/zinc/80/36/24/563803624.db2.gz XCCAGCPMUDMFQR-UHFFFAOYSA-N 0 3 310.441 3.640 50 10 DHCAHN COc1ccc(N(CCN(C)C)Cc2ccc(Cl)s2)cc1 ZINC000071769675 191029987 /nfs/dbraw/zinc/02/99/87/191029987.db2.gz BQMWXTIDEUVCHS-UHFFFAOYSA-N 0 3 324.877 3.978 50 10 DHCAHN CC(=O)Nc1ccc([O-])c([C@@H](c2ccccc2)[NH+]2CCCCC2)c1 ZINC000071770235 191030126 /nfs/dbraw/zinc/03/01/26/191030126.db2.gz NJOXQEXUSBQYKO-HXUWFJFHSA-N 0 3 324.424 3.926 50 10 DHCAHN CC(C)(C)c1cc(CN2CCC[C@@H](O)C2)c(O)c(C(C)(C)C)c1 ZINC000004988861 181186174 /nfs/dbraw/zinc/18/61/74/181186174.db2.gz HGRBTDSPWFDKLU-MRXNPFEDSA-N 0 3 319.489 3.944 50 10 DHCAHN CCOc1cccc(CN2CCC[C@@H]2c2c(C)noc2C)c1O ZINC000021720401 182285805 /nfs/dbraw/zinc/28/58/05/182285805.db2.gz RTXAHXOYEQSGMY-OAHLLOKOSA-N 0 3 316.401 3.733 50 10 DHCAHN CC[C@@H]([NH2+][C@@H](CC)c1c(C)nn(C)c1C)c1ccccc1[O-] ZINC000156104977 563931845 /nfs/dbraw/zinc/93/18/45/563931845.db2.gz FOYSXIPDLAVMHT-CVEARBPZSA-N 0 3 301.434 3.935 50 10 DHCAHN CCc1onc(C)c1[C@H]1CCCN1Cc1ccc(N(C)C)cc1 ZINC000021720781 182286193 /nfs/dbraw/zinc/28/61/93/182286193.db2.gz XXZNZVIMIKCQSY-QGZVFWFLSA-N 0 3 313.445 3.949 50 10 DHCAHN CCc1onc(C)c1[C@@H]1CCCN1Cc1ccc(N(C)C)cc1 ZINC000021720779 182286339 /nfs/dbraw/zinc/28/63/39/182286339.db2.gz XXZNZVIMIKCQSY-KRWDZBQOSA-N 0 3 313.445 3.949 50 10 DHCAHN CCc1onc(C)c1[C@H]1CCC[N@@H+]1Cc1ccc(OC)cc1[O-] ZINC000021720745 182286480 /nfs/dbraw/zinc/28/64/80/182286480.db2.gz LZHHDSRLLZMIDA-OAHLLOKOSA-N 0 3 316.401 3.597 50 10 DHCAHN CCc1onc(C)c1[C@H]1CCC[N@H+]1Cc1ccc(OC)cc1[O-] ZINC000021720745 182286483 /nfs/dbraw/zinc/28/64/83/182286483.db2.gz LZHHDSRLLZMIDA-OAHLLOKOSA-N 0 3 316.401 3.597 50 10 DHCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](Nc2cccc(F)c2)C1 ZINC000015073194 563406779 /nfs/dbraw/zinc/40/67/79/563406779.db2.gz PGLFJMMAGOSMBA-KRWDZBQOSA-N 0 3 300.377 3.608 50 10 DHCAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](Nc2cccc(F)c2)C1 ZINC000015073194 563406781 /nfs/dbraw/zinc/40/67/81/563406781.db2.gz PGLFJMMAGOSMBA-KRWDZBQOSA-N 0 3 300.377 3.608 50 10 DHCAHN CCN(CC)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 ZINC000055292145 563473625 /nfs/dbraw/zinc/47/36/25/563473625.db2.gz CQGIJCSGLIRNSG-UHFFFAOYSA-N 0 3 323.484 3.855 50 10 DHCAHN CCCc1nc(C)c(CNCc2ccc3c(c2)CCO3)s1 ZINC000952990055 1032686466 /nfs/dbraw/zinc/68/64/66/1032686466.db2.gz UJHGRAPKAKSXPQ-UHFFFAOYSA-N 0 3 302.443 3.629 50 10 DHCAHN COc1ccc(N2CCN(Cc3cc(C)ccc3C)CC2)cc1 ZINC000003684309 563449695 /nfs/dbraw/zinc/44/96/95/563449695.db2.gz JPJCZZIGZOVMEO-UHFFFAOYSA-N 0 3 310.441 3.634 50 10 DHCAHN Cc1cc(C)c(O)c(CN2CCN(c3cccc(C)c3C)CC2)c1 ZINC000089686573 563910879 /nfs/dbraw/zinc/91/08/79/563910879.db2.gz BKJMSLZKBHEEDC-UHFFFAOYSA-N 0 3 324.468 3.948 50 10 DHCAHN CCCCCSc1scc(-c2ccc([O-])c(O)c2)[n+]1C ZINC000002346485 563926216 /nfs/dbraw/zinc/92/62/16/563926216.db2.gz DRSLEYRDPDQVOI-UHFFFAOYSA-O 0 3 310.464 3.933 50 10 DHCAHN CCOc1cccc([C@@H]2NCc3ccccc3-n3cccc32)c1O ZINC000055211539 1019482533 /nfs/dbraw/zinc/48/25/33/1019482533.db2.gz VKGYRFKOXCRQAY-IBGZPJMESA-N 0 3 320.392 3.774 50 10 DHCAHN Cc1cccc([C@H]2C[N@H+](C)CCc3c(Cl)c([O-])c(O)cc32)c1 ZINC000003996039 181060766 /nfs/dbraw/zinc/06/07/66/181060766.db2.gz JXMYTVOBSFOHAF-OAHLLOKOSA-N 0 3 317.816 3.679 50 10 in-vitro DHCAHN Cc1cccc([C@H]2C[N@@H+](C)CCc3c(Cl)c([O-])c(O)cc32)c1 ZINC000003996039 181060767 /nfs/dbraw/zinc/06/07/67/181060767.db2.gz JXMYTVOBSFOHAF-OAHLLOKOSA-N 0 3 317.816 3.679 50 10 in-vitro DHCAHN CC[C@H](CO)[N@H+](Cc1cccs1)Cc1cccc(C)c1[O-] ZINC000063845593 563485324 /nfs/dbraw/zinc/48/53/24/563485324.db2.gz ZIQLGJUYLQVMIN-OAHLLOKOSA-N 0 3 305.443 3.535 50 10 DHCAHN CC[C@H](CO)[N@@H+](Cc1cccs1)Cc1cccc(C)c1[O-] ZINC000063845593 563485329 /nfs/dbraw/zinc/48/53/29/563485329.db2.gz ZIQLGJUYLQVMIN-OAHLLOKOSA-N 0 3 305.443 3.535 50 10 DHCAHN CCN(CC)c1ccc(CNCc2ccc3c(c2)OCO3)cc1 ZINC000006701878 181373457 /nfs/dbraw/zinc/37/34/57/181373457.db2.gz NAYOFLZEVYUHLZ-UHFFFAOYSA-N 0 3 312.413 3.551 50 10 DHCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@H+](C)C(C)C)c2)c1 ZINC000014879422 563403488 /nfs/dbraw/zinc/40/34/88/563403488.db2.gz KFFMZMSACGJXLQ-UHFFFAOYSA-N 0 3 315.413 3.917 50 10 DHCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@@H+](C)C(C)C)c2)c1 ZINC000014879422 563403490 /nfs/dbraw/zinc/40/34/90/563403490.db2.gz KFFMZMSACGJXLQ-UHFFFAOYSA-N 0 3 315.413 3.917 50 10 DHCAHN C[C@H]1CN(Cc2cc3c(cc2O)CCC3)C[C@H](c2ccccc2)O1 ZINC000084714177 563829697 /nfs/dbraw/zinc/82/96/97/563829697.db2.gz VHEJBRGYNOKZLC-YCRPNKLZSA-N 0 3 323.436 3.843 50 10 DHCAHN [O-]c1ccc(-c2ccc(F)cc2)cc1C[NH+]1CCSCC1 ZINC000012454820 563369779 /nfs/dbraw/zinc/36/97/79/563369779.db2.gz VMMDHNKIXXBBEP-UHFFFAOYSA-N 0 3 303.402 3.747 50 10 DHCAHN C[C@@H]1CN(Cc2cc3c(cc2O)CCC3)C[C@H](c2ccccc2)O1 ZINC000084714175 563829969 /nfs/dbraw/zinc/82/99/69/563829969.db2.gz VHEJBRGYNOKZLC-QVKFZJNVSA-N 0 3 323.436 3.843 50 10 DHCAHN Cc1ccc(C[N@@H+](Cc2ccccc2[O-])C[C@H]2CCCO2)cc1 ZINC000096970984 185394725 /nfs/dbraw/zinc/39/47/25/185394725.db2.gz ADNGVFVDYSBQQL-LJQANCHMSA-N 0 3 311.425 3.882 50 10 DHCAHN Cc1ccc(C[N@H+](Cc2ccccc2[O-])C[C@H]2CCCO2)cc1 ZINC000096970984 185394726 /nfs/dbraw/zinc/39/47/26/185394726.db2.gz ADNGVFVDYSBQQL-LJQANCHMSA-N 0 3 311.425 3.882 50 10 DHCAHN COc1ccc(CN(C)Cc2cc3c(cc2O)CCC3)cc1F ZINC000032719965 563383232 /nfs/dbraw/zinc/38/32/32/563383232.db2.gz IJCQKESXBHKIBQ-UHFFFAOYSA-N 0 3 315.388 3.661 50 10 DHCAHN CC[C@@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccccc1[O-] ZINC000225406249 563754042 /nfs/dbraw/zinc/75/40/42/563754042.db2.gz OUERVNOWRXWZAM-HZPDHXFCSA-N 0 3 305.805 3.820 50 10 DHCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@H](Nc2ccc(F)cc2)C1 ZINC000011953657 1019605834 /nfs/dbraw/zinc/60/58/34/1019605834.db2.gz URSNWQZPMBVHGJ-QGZVFWFLSA-N 0 3 300.377 3.608 50 10 DHCAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](Nc2ccc(F)cc2)C1 ZINC000011953657 1019605841 /nfs/dbraw/zinc/60/58/41/1019605841.db2.gz URSNWQZPMBVHGJ-QGZVFWFLSA-N 0 3 300.377 3.608 50 10 DHCAHN CC(=O)Nc1ccc([O-])c([C@H](c2ccccc2)[NH+]2CCCCC2)c1 ZINC000071770236 191029977 /nfs/dbraw/zinc/02/99/77/191029977.db2.gz NJOXQEXUSBQYKO-FQEVSTJZSA-N 0 3 324.424 3.926 50 10 DHCAHN [O-]c1ccc2ccccc2c1[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000019335801 182116860 /nfs/dbraw/zinc/11/68/60/182116860.db2.gz WESLOKYESXZJSF-NRFANRHFSA-N 0 3 319.404 3.967 50 10 DHCAHN Cc1ccc([O-])c(C[N@H+](C)Cc2ccc(-n3cccn3)cc2)c1 ZINC000065470583 184350737 /nfs/dbraw/zinc/35/07/37/184350737.db2.gz LHCXKUBLNSPZDC-UHFFFAOYSA-N 0 3 307.397 3.518 50 10 DHCAHN Cc1ccc([O-])c(C[N@@H+](C)Cc2ccc(-n3cccn3)cc2)c1 ZINC000065470583 184350738 /nfs/dbraw/zinc/35/07/38/184350738.db2.gz LHCXKUBLNSPZDC-UHFFFAOYSA-N 0 3 307.397 3.518 50 10 DHCAHN Cc1ccsc1C(=O)[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000012206757 563364434 /nfs/dbraw/zinc/36/44/34/563364434.db2.gz OBOFSBKZBKENJV-HNNXBMFYSA-N 0 3 315.438 3.857 50 10 DHCAHN Cc1ccsc1C(=O)[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000012206757 563364439 /nfs/dbraw/zinc/36/44/39/563364439.db2.gz OBOFSBKZBKENJV-HNNXBMFYSA-N 0 3 315.438 3.857 50 10 DHCAHN COc1ccc(CN(C)Cc2cc(C)c(C)cc2O)cc1F ZINC000012799102 563373931 /nfs/dbraw/zinc/37/39/31/563373931.db2.gz MCXGCBMDUUPZDS-UHFFFAOYSA-N 0 3 303.377 3.789 50 10 DHCAHN COc1cccc(C[NH+]2CCC(Cc3ccccc3)CC2)c1[O-] ZINC000000757346 563632123 /nfs/dbraw/zinc/63/21/23/563632123.db2.gz CZLSHWSOVIKNNQ-UHFFFAOYSA-N 0 3 311.425 3.856 50 10 DHCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](Nc2ccc(F)cc2)C1 ZINC000011953666 1019606381 /nfs/dbraw/zinc/60/63/81/1019606381.db2.gz URSNWQZPMBVHGJ-KRWDZBQOSA-N 0 3 300.377 3.608 50 10 DHCAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](Nc2ccc(F)cc2)C1 ZINC000011953666 1019606387 /nfs/dbraw/zinc/60/63/87/1019606387.db2.gz URSNWQZPMBVHGJ-KRWDZBQOSA-N 0 3 300.377 3.608 50 10 DHCAHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCCC1 ZINC000003363035 331479806 /nfs/dbraw/zinc/47/98/06/331479806.db2.gz UEDJRPIVEPAUPP-UHFFFAOYSA-N 0 3 306.203 3.904 50 10 DHCAHN CCOc1cccc(CN2CCCC[C@@H]2c2cccnc2)c1O ZINC000022023259 1013606165 /nfs/dbraw/zinc/60/61/65/1013606165.db2.gz YDARNGLHRHXDFI-QGZVFWFLSA-N 0 3 312.413 3.913 50 10 DHCAHN CCc1ccc(CN(C)Cc2cc(OC)c(OC)cc2O)cc1 ZINC000095446132 185367545 /nfs/dbraw/zinc/36/75/45/185367545.db2.gz MKMIREGFOILJTB-UHFFFAOYSA-N 0 3 315.413 3.604 50 10 DHCAHN CC(C)(C)c1cc(CN2CCC[C@H](O)C2)c(O)c(C(C)(C)C)c1 ZINC000004988860 181185821 /nfs/dbraw/zinc/18/58/21/181185821.db2.gz HGRBTDSPWFDKLU-INIZCTEOSA-N 0 3 319.489 3.944 50 10 DHCAHN CCc1onc(C)c1[C@@H]1CCC[N@@H+]1Cc1ccc(OC)cc1[O-] ZINC000021720743 182286070 /nfs/dbraw/zinc/28/60/70/182286070.db2.gz LZHHDSRLLZMIDA-HNNXBMFYSA-N 0 3 316.401 3.597 50 10 DHCAHN CCc1onc(C)c1[C@@H]1CCC[N@H+]1Cc1ccc(OC)cc1[O-] ZINC000021720743 182286074 /nfs/dbraw/zinc/28/60/74/182286074.db2.gz LZHHDSRLLZMIDA-HNNXBMFYSA-N 0 3 316.401 3.597 50 10 DHCAHN Cc1cccc(CN2CCN(Cc3cc(C)c(C)cc3O)CC2)c1 ZINC000022815663 182335823 /nfs/dbraw/zinc/33/58/23/182335823.db2.gz GIFYHONCWKLCLQ-UHFFFAOYSA-N 0 3 324.468 3.635 50 10 DHCAHN Oc1cc2c(cc1O)[C@@H](Cc1cccc3ccccc31)NCC2 ZINC000033996156 563446010 /nfs/dbraw/zinc/44/60/10/563446010.db2.gz YGCQFKVNIBDJFW-GOSISDBHSA-N 0 3 305.377 3.681 50 10 DHCAHN Cc1cccc(N2CCN(Cc3ccc(N(C)C)cc3)CC2)c1C ZINC000055543161 563476175 /nfs/dbraw/zinc/47/61/75/563476175.db2.gz ZUZYTMNDTRPAIQ-UHFFFAOYSA-N 0 3 323.484 3.692 50 10 DHCAHN CCOc1cccc(CN2CCC[C@H]2c2cc(CC)no2)c1O ZINC000064984402 563486897 /nfs/dbraw/zinc/48/68/97/563486897.db2.gz JPIOEJBRLHKAQP-HNNXBMFYSA-N 0 3 316.401 3.678 50 10 DHCAHN Cc1ccc(O)c(CN(C)Cc2c[nH]nc2-c2ccccc2)c1 ZINC000067675833 563488458 /nfs/dbraw/zinc/48/84/58/563488458.db2.gz LGLZIMIORIHHRS-UHFFFAOYSA-N 0 3 307.397 3.723 50 10 DHCAHN Cc1ccc([O-])c(C[N@H+](C)CCc2nc3c(cccc3C)[nH]2)c1 ZINC000067723907 563489403 /nfs/dbraw/zinc/48/94/03/563489403.db2.gz XWEBECSGIMBJEP-UHFFFAOYSA-N 0 3 309.413 3.560 50 10 DHCAHN Cc1ccc([O-])c(C[N@@H+](C)CCc2nc3c(cccc3C)[nH]2)c1 ZINC000067723907 563489406 /nfs/dbraw/zinc/48/94/06/563489406.db2.gz XWEBECSGIMBJEP-UHFFFAOYSA-N 0 3 309.413 3.560 50 10 DHCAHN [O-]c1ccccc1C[NH2+]Cc1ccc(Oc2ccccc2)nc1 ZINC000078394206 563960883 /nfs/dbraw/zinc/96/08/83/563960883.db2.gz SCMYKCBWGDHCOX-UHFFFAOYSA-N 0 3 306.365 3.869 50 10 DHCAHN CCN(Cc1ccc(COC)cc1)Cc1ccc(N(C)C)cc1 ZINC000095453783 185369355 /nfs/dbraw/zinc/36/93/55/185369355.db2.gz CXGBXOSKUSWZTJ-UHFFFAOYSA-N 0 3 312.457 3.921 50 10 DHCAHN Cc1nn(C)cc1C[N@H+](Cc1ccccc1[O-])C1CCCCC1 ZINC000095453775 185369592 /nfs/dbraw/zinc/36/95/92/185369592.db2.gz BIERYYLCQIPMKV-UHFFFAOYSA-N 0 3 313.445 3.769 50 10 DHCAHN Cc1nn(C)cc1C[N@@H+](Cc1ccccc1[O-])C1CCCCC1 ZINC000095453775 185369593 /nfs/dbraw/zinc/36/95/93/185369593.db2.gz BIERYYLCQIPMKV-UHFFFAOYSA-N 0 3 313.445 3.769 50 10 DHCAHN CCOc1cccc(CN2CCC[C@@H]2c2cc(CC)no2)c1O ZINC000064984403 190706671 /nfs/dbraw/zinc/70/66/71/190706671.db2.gz JPIOEJBRLHKAQP-OAHLLOKOSA-N 0 3 316.401 3.678 50 10 DHCAHN Cc1nn(Cc2ccccc2)c(C)c1C[NH2+]Cc1ccccc1[O-] ZINC000065522151 184358904 /nfs/dbraw/zinc/35/89/04/184358904.db2.gz SHICDCGNQGEQJD-UHFFFAOYSA-N 0 3 321.424 3.544 50 10 DHCAHN CCOc1cccc(CN2CCC[C@H]2c2c(C)noc2C)c1O ZINC000021720403 182286729 /nfs/dbraw/zinc/28/67/29/182286729.db2.gz RTXAHXOYEQSGMY-HNNXBMFYSA-N 0 3 316.401 3.733 50 10 DHCAHN CC[C@@H]([NH2+][C@@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1[O-] ZINC000156938268 197151232 /nfs/dbraw/zinc/15/12/32/197151232.db2.gz SXUGFGXPJAKYOX-KBXCAEBGSA-N 0 3 322.412 3.775 50 10 DHCAHN CC[C@@H]([NH2+]Cc1cccc(N2CCCC2=O)c1)c1ccccc1[O-] ZINC000155136058 197025533 /nfs/dbraw/zinc/02/55/33/197025533.db2.gz KQFLAFIBRUUSGV-GOSISDBHSA-N 0 3 324.424 3.760 50 10 DHCAHN COc1cccc(CN2CCC[C@@H]2c2cc(C(C)C)no2)c1O ZINC000064984506 563486646 /nfs/dbraw/zinc/48/66/46/563486646.db2.gz MMALUPRLGKJQDD-OAHLLOKOSA-N 0 3 316.401 3.849 50 10 DHCAHN COc1ccc(CNCc2ccc(C)cc2)cc1Cn1ccnc1 ZINC000009740708 563957478 /nfs/dbraw/zinc/95/74/78/563957478.db2.gz RXYMQBSDKWEKEU-UHFFFAOYSA-N 0 3 321.424 3.538 50 10 DHCAHN COc1cc(C)c([C@H](C)[NH2+]Cc2ccccc2[O-])cc1OC ZINC000078394098 563960904 /nfs/dbraw/zinc/96/09/04/563960904.db2.gz BFBHRFOBGVMLQX-ZDUSSCGKSA-N 0 3 301.386 3.569 50 10 DHCAHN