smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(C[N@@H+]2CCCC[C@H]2c2cccnc2)c1O ZINC000022023260 1013605266 /nfs/dbraw/zinc/60/52/66/1013605266.db2.gz YDARNGLHRHXDFI-KRWDZBQOSA-N 1 0 312.413 3.913 50 10 DHCARO CC(=O)Nc1cccc(N[N+](=O)c2cccc(NC(C)=O)c2)c1 ZINC000245240239 202513202 /nfs/dbraw/zinc/51/32/02/202513202.db2.gz OWLCCGJWKWQEJK-UHFFFAOYSA-N 1 0 312.329 3.529 50 10 DHCARO Oc1c([C@@H](c2cccnc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000020507225 182226029 /nfs/dbraw/zinc/22/60/29/182226029.db2.gz GBDARHXDRCOYPX-LJQANCHMSA-N 1 0 319.408 3.911 50 10 DHCARO Cc1noc(C)c1[C@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000021720109 182286571 /nfs/dbraw/zinc/28/65/71/182286571.db2.gz FGEQSCBAZWCPMA-CQSZACIVSA-N 1 0 306.793 3.988 50 10 DHCARO CC[C@H]([NH2+][C@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1O ZINC000156938420 197150918 /nfs/dbraw/zinc/15/09/18/197150918.db2.gz SXUGFGXPJAKYOX-KDOFPFPSSA-N 1 0 322.412 3.775 50 10 DHCARO Oc1ccc(-c2ccccn2)cc1C[NH2+]Cc1cccc(F)c1 ZINC000012245302 563365315 /nfs/dbraw/zinc/36/53/15/563365315.db2.gz SMUZTXIINCBYKU-UHFFFAOYSA-N 1 0 308.356 3.883 50 10 DHCARO FC(F)Oc1ccc(N2CCC([NH2+]Cc3ccco3)CC2)cc1 ZINC000071924615 563372171 /nfs/dbraw/zinc/37/21/71/563372171.db2.gz SYCFJMJNZOFSAF-UHFFFAOYSA-N 1 0 322.355 3.640 50 10 DHCARO Oc1cc2c(cc1O)[C@H](Cc1cccc3ccccc31)[NH2+]CC2 ZINC000033996154 563446423 /nfs/dbraw/zinc/44/64/23/563446423.db2.gz YGCQFKVNIBDJFW-SFHVURJKSA-N 1 0 305.377 3.681 50 10 investigational DHCARO COc1ccc(C[N@@H+]2CCC[C@@H]2c2cc(C(C)C)no2)c(O)c1 ZINC000035511268 563452752 /nfs/dbraw/zinc/45/27/52/563452752.db2.gz UUDDFEAZMIWURN-MRXNPFEDSA-N 1 0 316.401 3.849 50 10 DHCARO Cc1oc2ccc([O-])c(C[NH+](C)C)c2c1C(=O)c1ccccc1 ZINC000000054945 563515453 /nfs/dbraw/zinc/51/54/53/563515453.db2.gz PSJPKTUACKVMOK-UHFFFAOYSA-N 1 0 309.365 3.739 50 10 DHCARO CCOc1cccc([C@H]2[NH2+]Cc3ccccc3-n3cccc32)c1O ZINC000055211538 1019481812 /nfs/dbraw/zinc/48/18/12/1019481812.db2.gz VKGYRFKOXCRQAY-LJQANCHMSA-N 1 0 320.392 3.774 50 10 DHCARO Oc1ccc(-c2ccccn2)cc1C[NH2+]CCc1cccc(F)c1 ZINC000020599642 182236628 /nfs/dbraw/zinc/23/66/28/182236628.db2.gz FKARYLFRYUEMME-UHFFFAOYSA-N 1 0 322.383 3.926 50 10 DHCARO CC[C@@H]([NH2+][C@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1O ZINC000156938567 197150716 /nfs/dbraw/zinc/15/07/16/197150716.db2.gz SXUGFGXPJAKYOX-RDTXWAMCSA-N 1 0 322.412 3.775 50 10 DHCARO CC[C@@H]([NH2+]Cc1ccc2c(c1)OCCCO2)c1ccccc1O ZINC000155597230 197070190 /nfs/dbraw/zinc/07/01/90/197070190.db2.gz NZNNNKPZGJUPDM-MRXNPFEDSA-N 1 0 313.397 3.794 50 10 DHCARO Cc1cccc(CN(CC[NH+](C)C)Cc2ccccc2C)c1O ZINC000063869794 563485404 /nfs/dbraw/zinc/48/54/04/563485404.db2.gz JFSLDCPTXDZUJN-UHFFFAOYSA-N 1 0 312.457 3.573 50 10 DHCARO CC[C@@H]([NH2+][C@@H](CC)c1ccccc1O)c1c(C)nn(C)c1C ZINC000156105096 563931783 /nfs/dbraw/zinc/93/17/83/563931783.db2.gz FOYSXIPDLAVMHT-JKSUJKDBSA-N 1 0 301.434 3.935 50 10 DHCARO CC[C@H]([NH2+][C@@H](CC)c1ccccc1O)c1c(C)nn(C)c1C ZINC000156104849 563931835 /nfs/dbraw/zinc/93/18/35/563931835.db2.gz FOYSXIPDLAVMHT-HOTGVXAUSA-N 1 0 301.434 3.935 50 10 DHCARO C[C@H]([NH2+]Cc1ccccc1O)c1nc2cc(Cl)ccc2[nH]1 ZINC000069814294 563954839 /nfs/dbraw/zinc/95/48/39/563954839.db2.gz KMNGPURDNSZZKZ-JTQLQIEISA-N 1 0 301.777 3.773 50 10 DHCARO C[C@H]1C[N@H+](Cc2cc(Cl)ccc2O)Cc2ccccc2O1 ZINC000012035482 1019751133 /nfs/dbraw/zinc/75/11/33/1019751133.db2.gz JVKLZQNPXYOSAE-LBPRGKRZSA-N 1 0 303.789 3.829 50 10 DHCARO CCOc1cccc(C[N@H+]2Cc3ccccc3O[C@@H](C)C2)c1O ZINC000012149518 1019918758 /nfs/dbraw/zinc/91/87/58/1019918758.db2.gz HLZDTVZEPZNWER-AWEZNQCLSA-N 1 0 313.397 3.574 50 10 DHCARO Cc1ccc2c(c1)C[N@@H+](Cc1ccc(N(C)C)cc1)C[C@@H](C)O2 ZINC000299765724 1023301708 /nfs/dbraw/zinc/30/17/08/1023301708.db2.gz CFSJFTYRJKZPOO-MRXNPFEDSA-N 1 0 310.441 3.844 50 10 DHCARO Cc1ccc(C[N@@H+](Cc2ccccc2O)C[C@@H]2CCCO2)cc1 ZINC000096970983 185394736 /nfs/dbraw/zinc/39/47/36/185394736.db2.gz ADNGVFVDYSBQQL-IBGZPJMESA-N 1 0 311.425 3.882 50 10 DHCARO C[C@@H]1C[N@H+](Cc2cc3c(cc2O)CCC3)C[C@@H](c2ccccc2)O1 ZINC000063126103 184271662 /nfs/dbraw/zinc/27/16/62/184271662.db2.gz VHEJBRGYNOKZLC-VFNWGFHPSA-N 1 0 323.436 3.843 50 10 DHCARO CC[C@H]1C[N@H+](Cc2c3c(ccc2O)oc2c3CCCC2)CCO1 ZINC000032932633 563414100 /nfs/dbraw/zinc/41/41/00/563414100.db2.gz PCOMWONGFXAOSG-ZDUSSCGKSA-N 1 0 315.413 3.628 50 10 DHCARO Cc1ccc(C)c(N2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000055292252 563473423 /nfs/dbraw/zinc/47/34/23/563473423.db2.gz BJLQKLHWFDGIHI-UHFFFAOYSA-N 1 0 323.484 3.692 50 10 DHCARO CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/C=C1/CCC[N@H+]1C ZINC000100269720 563591660 /nfs/dbraw/zinc/59/16/60/563591660.db2.gz HPVHJVGWOQULRG-IDMWQADZSA-N 1 0 315.804 3.598 50 10 DHCARO Cc1ccc([C@@H](O)c2coc3ccc(O)c(C[NH+](C)C)c32)cc1 ZINC000000196737 563609944 /nfs/dbraw/zinc/60/99/44/563609944.db2.gz BENOMONOICXPLK-LJQANCHMSA-N 1 0 311.381 3.590 50 10 DHCARO C[C@H]1C[N@H+](Cc2cc3c(cc2O)CCC3)C[C@@H](c2ccccc2)O1 ZINC000229773798 563870786 /nfs/dbraw/zinc/87/07/86/563870786.db2.gz VHEJBRGYNOKZLC-BTYIYWSLSA-N 1 0 323.436 3.843 50 10 DHCARO COc1ccc(N2CCC(N(C)C(=O)CCC(C)C)CC2)cc1 ZINC000065576248 563905843 /nfs/dbraw/zinc/90/58/43/563905843.db2.gz GONZJERUFUDXLC-UHFFFAOYSA-N 1 0 318.461 3.559 50 10 DHCARO Oc1ccc(-c2cccnc2)cc1C[NH2+]CCc1ccc(F)cc1 ZINC000012244257 1029065476 /nfs/dbraw/zinc/06/54/76/1029065476.db2.gz CQLOKKVRXHBMHW-UHFFFAOYSA-N 1 0 322.383 3.926 50 10 DHCARO CCOc1ccc(C[NH2+][C@@H](C)c2cc(OC)ccc2O)cc1 ZINC000584908369 1029333937 /nfs/dbraw/zinc/33/39/37/1029333937.db2.gz USFUWPIYKAZVQY-ZDUSSCGKSA-N 1 0 301.386 3.650 50 10 DHCARO Oc1ccc(Cl)cc1C[NH+]1CCC(C2CCOCC2)CC1 ZINC000015442178 182002294 /nfs/dbraw/zinc/00/22/94/182002294.db2.gz AKWDBFFYONMKLI-UHFFFAOYSA-N 1 0 309.837 3.684 50 10 DHCARO CCc1onc(C)c1[C@@H]1CCC[N@@H+]1Cc1cccc(OC)c1O ZINC000021720944 182286274 /nfs/dbraw/zinc/28/62/74/182286274.db2.gz JYLHXOHEYJUEPH-AWEZNQCLSA-N 1 0 316.401 3.597 50 10 DHCARO COc1ccc(C[N@@H+]2CCC[C@H]2c2cc(C(C)C)no2)c(O)c1 ZINC000035511267 563452469 /nfs/dbraw/zinc/45/24/69/563452469.db2.gz UUDDFEAZMIWURN-INIZCTEOSA-N 1 0 316.401 3.849 50 10 DHCARO COc1cccc(C[N@H+](C)Cc2[nH]c3ccccc3c2C)c1O ZINC000067740812 563489464 /nfs/dbraw/zinc/48/94/64/563489464.db2.gz XAHCTJQBQFFGPA-UHFFFAOYSA-N 1 0 310.397 3.823 50 10 DHCARO CC(C)(C)c1n[nH]cc1C[NH2+]Cc1ccc(N2CCCC2)cc1 ZINC000097159312 563507654 /nfs/dbraw/zinc/50/76/54/563507654.db2.gz AEDHUVYTXGROEH-UHFFFAOYSA-N 1 0 312.461 3.597 50 10 DHCARO COc1ccc(N2CCC([NH2+]Cc3cccs3)CC2)cc1 ZINC000075126879 563860264 /nfs/dbraw/zinc/86/02/64/563860264.db2.gz RTTDCWTUHUMLQQ-UHFFFAOYSA-N 1 0 302.443 3.515 50 10 DHCARO CCOc1cccc(C[N@H+]2Cc3ccccc3O[C@H](C)C2)c1O ZINC000012149517 1019919304 /nfs/dbraw/zinc/91/93/04/1019919304.db2.gz HLZDTVZEPZNWER-CQSZACIVSA-N 1 0 313.397 3.574 50 10 DHCARO COc1ccc(N2CCC([NH2+]Cc3ccsc3)CC2)cc1 ZINC000078979909 185139359 /nfs/dbraw/zinc/13/93/59/185139359.db2.gz SSCVNSPOYXOBJN-UHFFFAOYSA-N 1 0 302.443 3.515 50 10 DHCARO CCOc1ccc(-c2c[nH+]c(NCc3ccccc3O)n2C)cc1 ZINC000004678903 181136108 /nfs/dbraw/zinc/13/61/08/181136108.db2.gz FWJUFKFXGVMDDF-UHFFFAOYSA-N 1 0 323.396 3.804 50 10 DHCARO CCN(CC)c1ccc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)cc1 ZINC000004748223 181147697 /nfs/dbraw/zinc/14/76/97/181147697.db2.gz JJKDTEZQUKMXFX-OXQOHEQNSA-N 1 0 312.457 3.745 50 10 DHCARO Oc1ccc2ccncc2c1C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000021965034 182300930 /nfs/dbraw/zinc/30/09/30/182300930.db2.gz DLOVYEMGARDRKE-LBPRGKRZSA-N 1 0 310.319 3.715 50 10 DHCARO CCCCN1C(=O)/C(=C/C=C2/CC(C)(C)C[N@@H+]2C)SC1=S ZINC000057838182 184056260 /nfs/dbraw/zinc/05/62/60/184056260.db2.gz UAAVMQTUBLHHRK-AJDRMPRJSA-N 1 0 324.515 3.776 50 10 DHCARO Cc1cccc([C@@H]2C[N@H+](C)CCc3c(Cl)c(O)c(O)cc32)c1 ZINC000002511851 563305098 /nfs/dbraw/zinc/30/50/98/563305098.db2.gz JXMYTVOBSFOHAF-HNNXBMFYSA-N 1 0 317.816 3.679 50 10 in-vitro DHCARO O=[S@]1Cc2ccccc2C(=C2CC[NH2+]CC2)c2ccsc21 ZINC000006930968 563335245 /nfs/dbraw/zinc/33/52/45/563335245.db2.gz YVXDQYRCKIKARS-OAQYLSRUSA-N 1 0 315.463 3.555 50 10 DHCARO Cc1ccc(O)c(C[N@H+](C)Cc2cc(-c3cccs3)n[nH]2)c1 ZINC000067871966 563492428 /nfs/dbraw/zinc/49/24/28/563492428.db2.gz QTPMGBVHJDQNHX-UHFFFAOYSA-N 1 0 313.426 3.784 50 10 DHCARO CC[C@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccccc1O ZINC000225406343 563753772 /nfs/dbraw/zinc/75/37/72/563753772.db2.gz OUERVNOWRXWZAM-JKSUJKDBSA-N 1 0 305.805 3.820 50 10 DHCARO COC(=O)c1c(C)oc2ccc(O)c(C[N@@H+]3CCCC[C@H]3C)c21 ZINC000005182520 181214332 /nfs/dbraw/zinc/21/43/32/181214332.db2.gz FGHUJSZNMQGDEF-LLVKDONJSA-N 1 0 317.385 3.608 50 10 DHCARO Cc1ccsc1C(=O)[C@@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000012206751 563364484 /nfs/dbraw/zinc/36/44/84/563364484.db2.gz OBOFSBKZBKENJV-OAHLLOKOSA-N 1 0 315.438 3.857 50 10 DHCARO C[N@H+](Cc1ccc(O)c(O)c1)Cc1ccccc1C(F)(F)F ZINC000067678489 563488935 /nfs/dbraw/zinc/48/89/35/563488935.db2.gz MWNDGVZTRYHFFL-UHFFFAOYSA-N 1 0 311.303 3.749 50 10 DHCARO Oc1cc2c(cc1C[N@@H+]1CCC[C@@H]1c1cccs1)OCO2 ZINC000007143261 563904009 /nfs/dbraw/zinc/90/40/09/563904009.db2.gz IQDSRDYOOMTNAC-GFCCVEGCSA-N 1 0 303.383 3.520 50 10 DHCARO Oc1c([C@@H](c2cccnc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000020507269 182225720 /nfs/dbraw/zinc/22/57/20/182225720.db2.gz OLNKPGCDXJMUOP-GOSISDBHSA-N 1 0 305.381 3.521 50 10 DHCARO CCOc1cccc(C[NH2+]Cc2ccc(SC)cc2)c1O ZINC000040477130 183075448 /nfs/dbraw/zinc/07/54/48/183075448.db2.gz CBNDXUDKBRKQMF-UHFFFAOYSA-N 1 0 303.427 3.803 50 10 DHCARO O=[S@@]1Cc2ccccc2C(=C2CC[NH2+]CC2)c2ccsc21 ZINC000006930937 563335460 /nfs/dbraw/zinc/33/54/60/563335460.db2.gz YVXDQYRCKIKARS-NRFANRHFSA-N 1 0 315.463 3.555 50 10 DHCARO CCc1cc([C@@H]2CCC[N@@H+]2Cc2cc(Cl)ccc2O)on1 ZINC000035511257 563452440 /nfs/dbraw/zinc/45/24/40/563452440.db2.gz LJXYBBKDEWJRAB-AWEZNQCLSA-N 1 0 306.793 3.933 50 10 DHCARO CC[C@@H](CO)[N@H+](Cc1cccs1)Cc1cccc(C)c1O ZINC000063845591 563485260 /nfs/dbraw/zinc/48/52/60/563485260.db2.gz ZIQLGJUYLQVMIN-HNNXBMFYSA-N 1 0 305.443 3.535 50 10 DHCARO Oc1ccccc1C[N@@H+]1CCc2onc(-c3cccc(F)c3)c2C1 ZINC000067803640 563491301 /nfs/dbraw/zinc/49/13/01/563491301.db2.gz PIPKFBMCJZHRCD-UHFFFAOYSA-N 1 0 324.355 3.745 50 10 DHCARO C[C@@H]([NH2+]Cc1ccc(N(C)C)cc1)c1ccc(-n2ccnc2)cc1 ZINC000025356110 563726694 /nfs/dbraw/zinc/72/66/94/563726694.db2.gz BQRXREOXLWAAQA-MRXNPFEDSA-N 1 0 320.440 3.789 50 10 DHCARO CCc1cc(C[NH+]2CCC(OC)CC2)c(O)c(C(C)(C)C)c1 ZINC000073868257 563818620 /nfs/dbraw/zinc/81/86/20/563818620.db2.gz UDSUZVLEKSSGKT-UHFFFAOYSA-N 1 0 305.462 3.863 50 10 DHCARO c1cn2c(n1)[C@@H](C[NH2+]Cc1ccc(N3CCCCC3)cc1)CCC2 ZINC000084403216 563826566 /nfs/dbraw/zinc/82/65/66/563826566.db2.gz KGKBZFZQEZTVMM-GOSISDBHSA-N 1 0 324.472 3.541 50 10 DHCARO Oc1c([C@H](c2ccccn2)[NH+]2CCCC2)ccc2cccnc21 ZINC000019680905 182136121 /nfs/dbraw/zinc/13/61/21/182136121.db2.gz OOOTUUPATQUCJO-GOSISDBHSA-N 1 0 305.381 3.521 50 10 DHCARO Oc1c([C@H](c2cccnc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000020507223 182225715 /nfs/dbraw/zinc/22/57/15/182225715.db2.gz GBDARHXDRCOYPX-IBGZPJMESA-N 1 0 319.408 3.911 50 10 DHCARO CCc1onc(C)c1[C@H]1CCC[N@@H+]1Cc1cccc(OC)c1O ZINC000021720946 182286731 /nfs/dbraw/zinc/28/67/31/182286731.db2.gz JYLHXOHEYJUEPH-CQSZACIVSA-N 1 0 316.401 3.597 50 10 DHCARO Cc1cccc(N2CC[NH+](Cc3cc4c(cc3O)CCC4)CC2)c1 ZINC000012637678 134508693 /nfs/dbraw/zinc/50/86/93/134508693.db2.gz QHPYRYHBJJCZAQ-UHFFFAOYSA-N 1 0 322.452 3.512 50 10 DHCARO CC(C)c1ccc(O)c(C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000000333367 535372880 /nfs/dbraw/zinc/37/28/80/535372880.db2.gz UIOJEXKUHMUQHC-UHFFFAOYSA-N 1 0 310.441 3.838 50 10 DHCARO Oc1ccc2ccccc2c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000019634827 563416235 /nfs/dbraw/zinc/41/62/35/563416235.db2.gz BBVMRYLCSDWAKO-UHFFFAOYSA-N 1 0 318.420 3.868 50 10 DHCARO CC[C@@H]1C[N@H+](Cc2c3c(ccc2O)oc2c3CCCC2)CCO1 ZINC000032932632 568416478 /nfs/dbraw/zinc/41/64/78/568416478.db2.gz PCOMWONGFXAOSG-CYBMUJFWSA-N 1 0 315.413 3.628 50 10 DHCARO COc1ccc(C[N@H+]2CC=C(c3ccc(F)cc3)CC2)c(O)c1 ZINC000000757225 563271785 /nfs/dbraw/zinc/27/17/85/563271785.db2.gz KPRFCHHQEVLEKF-UHFFFAOYSA-N 1 0 313.372 3.829 50 10 DHCARO CN(C)c1ccc(/C=C/C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000004980991 563328289 /nfs/dbraw/zinc/32/82/89/563328289.db2.gz KLSGQDHQXVQBAT-VOTSOKGWSA-N 1 0 321.468 3.588 50 10 DHCARO COc1cccc(C[N@@H+]2CCC[C@H]2c2cc(C(C)C)no2)c1O ZINC000064984504 563486693 /nfs/dbraw/zinc/48/66/93/563486693.db2.gz MMALUPRLGKJQDD-HNNXBMFYSA-N 1 0 316.401 3.849 50 10 DHCARO CC(C)[C@@H]([NH2+]Cc1ccc(N(C)CCO)cc1)c1cccs1 ZINC000048310709 563695866 /nfs/dbraw/zinc/69/58/66/563695866.db2.gz PGSCLLMHVKSQLR-GOSISDBHSA-N 1 0 318.486 3.664 50 10 DHCARO CC[C@H]([NH2+][C@@H](CO)c1ccc(Cl)cc1)c1ccccc1O ZINC000225406300 563754024 /nfs/dbraw/zinc/75/40/24/563754024.db2.gz OUERVNOWRXWZAM-HOTGVXAUSA-N 1 0 305.805 3.820 50 10 DHCARO COc1ccc(-n2c(C)cc(C[NH2+]Cc3cccnc3)c2C)cc1 ZINC000012549731 563800484 /nfs/dbraw/zinc/80/04/84/563800484.db2.gz YFWGGYHOKOSGBC-UHFFFAOYSA-N 1 0 321.424 3.788 50 10 DHCARO CC[C@@H]([NH2+][C@H](CC)c1ccccc1O)c1c(C)nn(C)c1C ZINC000156105205 563931842 /nfs/dbraw/zinc/93/18/42/563931842.db2.gz FOYSXIPDLAVMHT-HZPDHXFCSA-N 1 0 301.434 3.935 50 10 DHCARO COc1ccc2ccc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c2c1 ZINC000020058575 182184132 /nfs/dbraw/zinc/18/41/32/182184132.db2.gz YSSMCKWQGQKSQQ-UHFFFAOYSA-N 1 0 319.428 3.909 50 10 DHCARO Oc1c([C@@H](c2ccncc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000021486917 182274768 /nfs/dbraw/zinc/27/47/68/182274768.db2.gz HQZGAUZNJLVVJU-LJQANCHMSA-N 1 0 319.408 3.911 50 10 DHCARO CN(C)c1ccc(C[NH2+]C2CCN(Cc3ccccc3)CC2)cc1 ZINC000058165469 184083415 /nfs/dbraw/zinc/08/34/15/184083415.db2.gz RQBGWWUOOHPDGG-UHFFFAOYSA-N 1 0 323.484 3.507 50 10 DHCARO Oc1ccccc1C[N@@H+]1CCC[C@@H](Nc2cccc(F)c2)C1 ZINC000015073193 563406738 /nfs/dbraw/zinc/40/67/38/563406738.db2.gz PGLFJMMAGOSMBA-QGZVFWFLSA-N 1 0 300.377 3.608 50 10 DHCARO Cc1ccc(C[NH2+]Cc2cc(Br)ccc2O)cc1 ZINC000058158240 563943989 /nfs/dbraw/zinc/94/39/89/563943989.db2.gz DZEVDPNSCGCFMF-UHFFFAOYSA-N 1 0 306.203 3.753 50 10 DHCARO Cc1ccc2c(c1)C[N@@H+](Cc1ccc(N(C)C)cc1)C[C@H](C)O2 ZINC000299765722 1023300923 /nfs/dbraw/zinc/30/09/23/1023300923.db2.gz CFSJFTYRJKZPOO-INIZCTEOSA-N 1 0 310.441 3.844 50 10 DHCARO CCN(CC)c1ccc(C[NH2+][C@@H](C)[C@@H](O)c2ccccc2)cc1 ZINC000004748214 181147693 /nfs/dbraw/zinc/14/76/93/181147693.db2.gz JJKDTEZQUKMXFX-OXJNMPFZSA-N 1 0 312.457 3.745 50 10 DHCARO CC(=O)Nc1cccc2c1CC[N@H+](Cc1cc(C)c(C)cc1O)C2 ZINC000040155857 183040601 /nfs/dbraw/zinc/04/06/01/183040601.db2.gz OJCPIAPSRHUVPV-UHFFFAOYSA-N 1 0 324.424 3.526 50 10 DHCARO Oc1ccc(Br)cc1C[NH2+]Cc1ccccc1F ZINC000040477069 183074892 /nfs/dbraw/zinc/07/48/92/183074892.db2.gz IXYSNYNBWRCAIN-UHFFFAOYSA-N 1 0 310.166 3.584 50 10 DHCARO COCC[N@H+](Cc1sccc1C)Cc1cc(F)ccc1O ZINC000055392857 563475265 /nfs/dbraw/zinc/47/52/65/563475265.db2.gz OHIRVZQFKQJTIL-UHFFFAOYSA-N 1 0 309.406 3.550 50 10 DHCARO C[NH+]1CCN(C2=Cc3ccccc3Sc3ccccc32)CC1 ZINC000019802071 182151602 /nfs/dbraw/zinc/15/16/02/182151602.db2.gz DZFJHCPPSOWCCB-UHFFFAOYSA-N 1 0 308.450 3.897 50 10 DHCARO CC(C)[C@H]([NH2+]Cc1ccc(N(C)CCO)cc1)c1cccs1 ZINC000048310707 563695679 /nfs/dbraw/zinc/69/56/79/563695679.db2.gz PGSCLLMHVKSQLR-SFHVURJKSA-N 1 0 318.486 3.664 50 10 DHCARO COc1cccc(C[NH2+][C@H](c2ccco2)c2ccccc2)c1O ZINC000095350761 563931113 /nfs/dbraw/zinc/93/11/13/563931113.db2.gz FIGZEHCGCZLBOZ-SFHVURJKSA-N 1 0 309.365 3.873 50 10 DHCARO COc1cc(C)c([C@@H](C)[NH2+]Cc2ccccc2O)cc1OC ZINC000078394096 563960993 /nfs/dbraw/zinc/96/09/93/563960993.db2.gz BFBHRFOBGVMLQX-CYBMUJFWSA-N 1 0 301.386 3.569 50 10 DHCARO Cc1ccccc1N1CC[C@H](C[NH2+]Cc2ccc3c(c2)CCO3)C1 ZINC000952979466 1032677673 /nfs/dbraw/zinc/67/76/73/1032677673.db2.gz ODPQAVLVEGDWCW-GOSISDBHSA-N 1 0 322.452 3.546 50 10 DHCARO Cc1ccccc1N1CC[C@@H](C[NH2+]Cc2ccc3c(c2)CCO3)C1 ZINC000952979485 1032678516 /nfs/dbraw/zinc/67/85/16/1032678516.db2.gz ODPQAVLVEGDWCW-SFHVURJKSA-N 1 0 322.452 3.546 50 10 DHCARO C[N@@H+]1CCC/C1=C/C=C1\SC(=S)N(c2ccccc2)C1=O ZINC000004506926 181116981 /nfs/dbraw/zinc/11/69/81/181116981.db2.gz LJMHBXWVMRGNDI-DCKTUCEMSA-N 1 0 316.451 3.545 50 10 DHCARO CCN(CC)c1ccc(C[NH2+][C@@H](C)[C@H](O)c2ccccc2)cc1 ZINC000004643037 181131271 /nfs/dbraw/zinc/13/12/71/181131271.db2.gz JJKDTEZQUKMXFX-JXFKEZNVSA-N 1 0 312.457 3.745 50 10 DHCARO COc1ccc2c(ccc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)c1 ZINC000020058573 182184499 /nfs/dbraw/zinc/18/44/99/182184499.db2.gz AJOBSGHWPQLAPI-UHFFFAOYSA-N 1 0 319.428 3.909 50 10 DHCARO C[C@H]1C[N@H+](Cc2ccccc2O)Cc2cc(Cl)ccc2O1 ZINC000012450831 563369707 /nfs/dbraw/zinc/36/97/07/563369707.db2.gz PFOZERSECKHHIJ-LBPRGKRZSA-N 1 0 303.789 3.829 50 10 DHCARO CC[C@@H]([NH2+][C@@H](CO)c1ccc(Cl)cc1)c1ccccc1O ZINC000225406205 563754007 /nfs/dbraw/zinc/75/40/07/563754007.db2.gz OUERVNOWRXWZAM-CVEARBPZSA-N 1 0 305.805 3.820 50 10 DHCARO CC[C@H]([NH2+]Cc1cccc(N2CCCC2=O)c1)c1ccccc1O ZINC000155135952 197024965 /nfs/dbraw/zinc/02/49/65/197024965.db2.gz KQFLAFIBRUUSGV-SFHVURJKSA-N 1 0 324.424 3.760 50 10 DHCARO Oc1ccc(Br)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000023281656 563434346 /nfs/dbraw/zinc/43/43/46/563434346.db2.gz ZGAFVYVCEKQUAZ-UHFFFAOYSA-N 1 0 318.214 3.713 50 10 DHCARO C[N@H+](Cc1ccccc1)Cc1cc(Br)ccc1O ZINC000016663052 182056714 /nfs/dbraw/zinc/05/67/14/182056714.db2.gz FWJKXZZKTXXLBA-UHFFFAOYSA-N 1 0 306.203 3.787 50 10 DHCARO Oc1ccc(Br)cc1C[NH2+][C@@H]1CCc2ccccc21 ZINC000040477079 183075266 /nfs/dbraw/zinc/07/52/66/183075266.db2.gz ZNNYXCVAYMTYEI-OAHLLOKOSA-N 1 0 318.214 3.932 50 10 DHCARO C[C@@H]([NH2+]Cc1ccccc1O)c1nc2cc(Cl)ccc2[nH]1 ZINC000069814295 563954696 /nfs/dbraw/zinc/95/46/96/563954696.db2.gz KMNGPURDNSZZKZ-SNVBAGLBSA-N 1 0 301.777 3.773 50 10 DHCARO COc1cccc(CNc2[nH+]cc(-c3ccc(C)cc3)n2C)c1O ZINC000004678424 181135227 /nfs/dbraw/zinc/13/52/27/181135227.db2.gz HPAKTVRSWDOJEF-UHFFFAOYSA-N 1 0 323.396 3.722 50 10 DHCARO COCCn1c(-c2ccccc2)c[nH+]c1NCc1ccccc1O ZINC000004679253 181136329 /nfs/dbraw/zinc/13/63/29/181136329.db2.gz ORVDWSNWAIHHFF-UHFFFAOYSA-N 1 0 323.396 3.514 50 10 DHCARO C(CCN1CC[NH2+]CC1)=C1c2ccccc2CCc2ccccc21 ZINC000096246943 193599229 /nfs/dbraw/zinc/59/92/29/193599229.db2.gz SGOBAHBWBAOUNZ-UHFFFAOYSA-N 1 0 318.464 3.512 50 10 DHCARO Oc1ccc2ccccc2c1[C@@H](c1ccccc1)[NH+]1CCOCC1 ZINC000019335806 182117159 /nfs/dbraw/zinc/11/71/59/182117159.db2.gz WESLOKYESXZJSF-OAQYLSRUSA-N 1 0 319.404 3.967 50 10 DHCARO CC[C@H]([NH2+][C@@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1O ZINC000156938126 197151165 /nfs/dbraw/zinc/15/11/65/197151165.db2.gz SXUGFGXPJAKYOX-KSSFIOAISA-N 1 0 322.412 3.775 50 10 DHCARO CCCCN1CCCc2cc(C[NH2+]CCCOCC)ccc21 ZINC000045796184 563465114 /nfs/dbraw/zinc/46/51/14/563465114.db2.gz UZSVJEWIEJZSRU-UHFFFAOYSA-N 1 0 304.478 3.756 50 10 DHCARO CCOC(=O)c1c(C)oc2ccc(O)c(C[NH+]3CCCCC3)c21 ZINC000000408758 563252059 /nfs/dbraw/zinc/25/20/59/563252059.db2.gz YDRLFNJHOBZESQ-UHFFFAOYSA-N 1 0 317.385 3.609 50 10 DHCARO CC[C@H](CO)[N@H+](Cc1ccsc1)Cc1cccc(C)c1O ZINC000055131958 563471930 /nfs/dbraw/zinc/47/19/30/563471930.db2.gz DBNQVMSTHCGULK-MRXNPFEDSA-N 1 0 305.443 3.535 50 10 DHCARO Oc1ccccc1C[N@@H+]1CCc2onc(-c3ccccc3F)c2C1 ZINC000067673074 563488981 /nfs/dbraw/zinc/48/89/81/563488981.db2.gz ZDFKWIXYSZLLLT-UHFFFAOYSA-N 1 0 324.355 3.745 50 10 DHCARO Cc1ccc(-c2n[nH]cc2C[NH2+]Cc2ccc(N(C)C)cc2)cc1 ZINC000012531660 563798216 /nfs/dbraw/zinc/79/82/16/563798216.db2.gz IMIYTAOLEANDSF-UHFFFAOYSA-N 1 0 320.440 3.741 50 10 DHCARO Oc1c([C@H](c2ccncc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000021486632 182275032 /nfs/dbraw/zinc/27/50/32/182275032.db2.gz VJHSPDJAESZVQY-SFHVURJKSA-N 1 0 305.381 3.521 50 10 DHCARO COc1ccc([C@@H](C)[NH2+]Cc2cc(Cl)ccc2O)cc1OC ZINC000040477055 183074794 /nfs/dbraw/zinc/07/47/94/183074794.db2.gz UGSUMGUBCXHWIP-LLVKDONJSA-N 1 0 321.804 3.914 50 10 DHCARO Cc1ccc(O)c(C[N@H+](C)Cc2cc(-c3ccccc3)no2)c1 ZINC000065525575 184359893 /nfs/dbraw/zinc/35/98/93/184359893.db2.gz YAYJUTKXHQISPZ-UHFFFAOYSA-N 1 0 308.381 3.988 50 10 DHCARO CC[C@H]([NH2+]Cc1ccc2c(c1)OCCCO2)c1ccccc1O ZINC000155597122 197070034 /nfs/dbraw/zinc/07/00/34/197070034.db2.gz NZNNNKPZGJUPDM-INIZCTEOSA-N 1 0 313.397 3.794 50 10 DHCARO CC[C@@H](CO)[N@H+](Cc1ccsc1)Cc1cccc(C)c1O ZINC000055131955 563471717 /nfs/dbraw/zinc/47/17/17/563471717.db2.gz DBNQVMSTHCGULK-INIZCTEOSA-N 1 0 305.443 3.535 50 10 DHCARO C[C@H]([NH2+]Cc1ccc(N(C)C)cc1)c1ccc(-n2ccnc2)cc1 ZINC000025356114 563726729 /nfs/dbraw/zinc/72/67/29/563726729.db2.gz BQRXREOXLWAAQA-INIZCTEOSA-N 1 0 320.440 3.789 50 10 DHCARO Oc1cc2c(cc1C[N@@H+]1CCC[C@H]1c1cccs1)OCO2 ZINC000007143258 563904004 /nfs/dbraw/zinc/90/40/04/563904004.db2.gz IQDSRDYOOMTNAC-LBPRGKRZSA-N 1 0 303.383 3.520 50 10 DHCARO CCN(CC)c1ccc(C[NH2+][C@H](C)[C@H](O)c2ccccc2)cc1 ZINC000004748211 181147702 /nfs/dbraw/zinc/14/77/02/181147702.db2.gz JJKDTEZQUKMXFX-UZLBHIALSA-N 1 0 312.457 3.745 50 10 DHCARO Oc1c([C@H](c2cccnc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000020507267 182225812 /nfs/dbraw/zinc/22/58/12/182225812.db2.gz OLNKPGCDXJMUOP-SFHVURJKSA-N 1 0 305.381 3.521 50 10 DHCARO CN(Cc1ccon1)Cc1cc(-c2ccc(F)cc2)ccc1O ZINC000011880866 563359613 /nfs/dbraw/zinc/35/96/13/563359613.db2.gz BPHRHJIAXOSXHY-UHFFFAOYSA-N 1 0 312.344 3.818 50 10 DHCARO CC(C)(C)c1cccc(C[N@@H+]2CC[C@@]3(O)CCCC[C@H]3C2)c1O ZINC000067908217 563493570 /nfs/dbraw/zinc/49/35/70/563493570.db2.gz SDVJIBBEKIQWAT-JXFKEZNVSA-N 1 0 317.473 3.817 50 10 DHCARO Cc1cccc(N2CC[NH+](Cc3cc(C)c(C)cc3O)CC2)c1 ZINC000012610411 563803622 /nfs/dbraw/zinc/80/36/22/563803622.db2.gz XCCAGCPMUDMFQR-UHFFFAOYSA-N 1 0 310.441 3.640 50 10 DHCARO COc1cccc(C[NH2+]C2(c3c(F)cccc3F)CCC2)c1O ZINC000858341244 1031633491 /nfs/dbraw/zinc/63/34/91/1031633491.db2.gz AGEXSRQUGOOYNQ-UHFFFAOYSA-N 1 0 319.351 3.848 50 10 DHCARO COc1ccc(N(CC[NH+](C)C)Cc2ccc(Cl)s2)cc1 ZINC000071769675 191029984 /nfs/dbraw/zinc/02/99/84/191029984.db2.gz BQMWXTIDEUVCHS-UHFFFAOYSA-N 1 0 324.877 3.978 50 10 DHCARO CC(=O)Nc1ccc(O)c([C@@H](c2ccccc2)[NH+]2CCCCC2)c1 ZINC000071770235 191030123 /nfs/dbraw/zinc/03/01/23/191030123.db2.gz NJOXQEXUSBQYKO-HXUWFJFHSA-N 1 0 324.424 3.926 50 10 DHCARO CC(C)(C)c1cc(C[N@@H+]2CCC[C@@H](O)C2)c(O)c(C(C)(C)C)c1 ZINC000004988861 181186169 /nfs/dbraw/zinc/18/61/69/181186169.db2.gz HGRBTDSPWFDKLU-MRXNPFEDSA-N 1 0 319.489 3.944 50 10 DHCARO CCOc1cccc(C[N@@H+]2CCC[C@@H]2c2c(C)noc2C)c1O ZINC000021720401 182285801 /nfs/dbraw/zinc/28/58/01/182285801.db2.gz RTXAHXOYEQSGMY-OAHLLOKOSA-N 1 0 316.401 3.733 50 10 DHCARO CC[C@@H]([NH2+][C@@H](CC)c1c(C)nn(C)c1C)c1ccccc1O ZINC000156104977 563931844 /nfs/dbraw/zinc/93/18/44/563931844.db2.gz FOYSXIPDLAVMHT-CVEARBPZSA-N 1 0 301.434 3.935 50 10 DHCARO CCc1onc(C)c1[C@H]1CCC[N@@H+]1Cc1ccc(N(C)C)cc1 ZINC000021720781 182286188 /nfs/dbraw/zinc/28/61/88/182286188.db2.gz XXZNZVIMIKCQSY-QGZVFWFLSA-N 1 0 313.445 3.949 50 10 DHCARO CCc1onc(C)c1[C@@H]1CCC[N@@H+]1Cc1ccc(N(C)C)cc1 ZINC000021720779 182286332 /nfs/dbraw/zinc/28/63/32/182286332.db2.gz XXZNZVIMIKCQSY-KRWDZBQOSA-N 1 0 313.445 3.949 50 10 DHCARO CCc1onc(C)c1[C@H]1CCC[N@@H+]1Cc1ccc(OC)cc1O ZINC000021720745 182286476 /nfs/dbraw/zinc/28/64/76/182286476.db2.gz LZHHDSRLLZMIDA-OAHLLOKOSA-N 1 0 316.401 3.597 50 10 DHCARO CC[N@H+](CC(=O)NC(C)(C)C)Cc1cc(C(C)C)c(C)cc1O ZINC000012883446 563374334 /nfs/dbraw/zinc/37/43/34/563374334.db2.gz CAMPIFRAUOZWEM-UHFFFAOYSA-N 1 0 320.477 3.561 50 10 DHCARO Oc1ccccc1C[N@@H+]1CCC[C@H](Nc2cccc(F)c2)C1 ZINC000015073194 563406774 /nfs/dbraw/zinc/40/67/74/563406774.db2.gz PGLFJMMAGOSMBA-KRWDZBQOSA-N 1 0 300.377 3.608 50 10 DHCARO CCc1cc([C@H]2CCC[N@@H+]2Cc2cc(Cl)ccc2O)on1 ZINC000035511258 563452647 /nfs/dbraw/zinc/45/26/47/563452647.db2.gz LJXYBBKDEWJRAB-CQSZACIVSA-N 1 0 306.793 3.933 50 10 DHCARO CCN(CC)c1ccc(C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000055292145 563473623 /nfs/dbraw/zinc/47/36/23/563473623.db2.gz CQGIJCSGLIRNSG-UHFFFAOYSA-N 1 0 323.484 3.855 50 10 DHCARO CCCc1nc(C)c(C[NH2+]Cc2ccc3c(c2)CCO3)s1 ZINC000952990055 1032686447 /nfs/dbraw/zinc/68/64/47/1032686447.db2.gz UJHGRAPKAKSXPQ-UHFFFAOYSA-N 1 0 302.443 3.629 50 10 DHCARO CC[NH+](CC)C/C=C/c1c(F)c(F)c(N(C)C)c(F)c1F ZINC000005065639 181199859 /nfs/dbraw/zinc/19/98/59/181199859.db2.gz UTLRLYMNIMVTTR-BQYQJAHWSA-N 1 0 304.331 3.664 50 10 DHCARO COc1ccc(N2CC[NH+](Cc3cc(C)ccc3C)CC2)cc1 ZINC000003684309 563449694 /nfs/dbraw/zinc/44/96/94/563449694.db2.gz JPJCZZIGZOVMEO-UHFFFAOYSA-N 1 0 310.441 3.634 50 10 DHCARO COc1cccc(-c2ccc(O)c(C[NH2+]Cc3ccccc3)c2)n1 ZINC000299764738 563805140 /nfs/dbraw/zinc/80/51/40/563805140.db2.gz DHEAXTULAPEYRE-UHFFFAOYSA-N 1 0 320.392 3.753 50 10 DHCARO c1cn2c(n1)[C@H](C[NH2+]Cc1ccc(N3CCCCC3)cc1)CCC2 ZINC000084403214 563826426 /nfs/dbraw/zinc/82/64/26/563826426.db2.gz KGKBZFZQEZTVMM-SFHVURJKSA-N 1 0 324.472 3.541 50 10 DHCARO Cc1cc(C)c(O)c(C[NH+]2CCN(c3cccc(C)c3C)CC2)c1 ZINC000089686573 563910877 /nfs/dbraw/zinc/91/08/77/563910877.db2.gz BKJMSLZKBHEEDC-UHFFFAOYSA-N 1 0 324.468 3.948 50 10 DHCARO CCCCCSc1scc(-c2ccc(O)c(O)c2)[n+]1C ZINC000002346485 563926215 /nfs/dbraw/zinc/92/62/15/563926215.db2.gz DRSLEYRDPDQVOI-UHFFFAOYSA-O 1 0 310.464 3.933 50 10 DHCARO CCOc1cccc([C@@H]2[NH2+]Cc3ccccc3-n3cccc32)c1O ZINC000055211539 1019482530 /nfs/dbraw/zinc/48/25/30/1019482530.db2.gz VKGYRFKOXCRQAY-IBGZPJMESA-N 1 0 320.392 3.774 50 10 DHCARO Cc1cccc([C@H]2C[N@H+](C)CCc3c(Cl)c(O)c(O)cc32)c1 ZINC000003996039 181060762 /nfs/dbraw/zinc/06/07/62/181060762.db2.gz JXMYTVOBSFOHAF-OAHLLOKOSA-N 1 0 317.816 3.679 50 10 in-vitro DHCARO CCOCc1cc(C[NH+]2CCC(C)CC2)c(O)c2ncccc12 ZINC000021167840 182268259 /nfs/dbraw/zinc/26/82/59/182268259.db2.gz GJXBQGZQUCVILH-UHFFFAOYSA-N 1 0 314.429 3.709 50 10 DHCARO CC(C)(C)c1cc(C[N@@H+]2CCC[C@@H]2CO)c(O)c(C(C)(C)C)c1 ZINC000004985585 563450332 /nfs/dbraw/zinc/45/03/32/563450332.db2.gz LKYZMAVPNFAOTJ-MRXNPFEDSA-N 1 0 319.489 3.944 50 10 DHCARO CC[C@H](CO)[N@H+](Cc1cccs1)Cc1cccc(C)c1O ZINC000063845593 563485316 /nfs/dbraw/zinc/48/53/16/563485316.db2.gz ZIQLGJUYLQVMIN-OAHLLOKOSA-N 1 0 305.443 3.535 50 10 DHCARO N#[N+]CC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000004859416 181164344 /nfs/dbraw/zinc/16/43/44/181164344.db2.gz APAQZGRSBKRLBF-UHFFFAOYSA-N 1 0 312.372 3.891 50 10 DHCARO CCN(CC)c1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)cc1 ZINC000006701878 181373456 /nfs/dbraw/zinc/37/34/56/181373456.db2.gz NAYOFLZEVYUHLZ-UHFFFAOYSA-N 1 0 312.413 3.551 50 10 DHCARO Oc1ccc2ccncc2c1C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000021965030 182301194 /nfs/dbraw/zinc/30/11/94/182301194.db2.gz DLOVYEMGARDRKE-GFCCVEGCSA-N 1 0 310.319 3.715 50 10 DHCARO COc1ccc(OC)c(-c2ccc(O)c(C[N@H+](C)C(C)C)c2)c1 ZINC000014879422 563403475 /nfs/dbraw/zinc/40/34/75/563403475.db2.gz KFFMZMSACGJXLQ-UHFFFAOYSA-N 1 0 315.413 3.917 50 10 DHCARO C[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(N(C)C)cc1 ZINC000000188548 563576007 /nfs/dbraw/zinc/57/60/07/563576007.db2.gz XKMJVNAGFRHSFM-OAHLLOKOSA-N 1 0 307.441 3.955 50 10 DHCARO C[N@H+](Cc1ccsc1)Cc1cc(-c2ncccn2)ccc1O ZINC000014879081 563679374 /nfs/dbraw/zinc/67/93/74/563679374.db2.gz SIVACMFAOVFFSW-UHFFFAOYSA-N 1 0 311.410 3.543 50 10 DHCARO C[C@H]1C[N@H+](Cc2cc3c(cc2O)CCC3)C[C@H](c2ccccc2)O1 ZINC000084714177 563829695 /nfs/dbraw/zinc/82/96/95/563829695.db2.gz VHEJBRGYNOKZLC-YCRPNKLZSA-N 1 0 323.436 3.843 50 10 DHCARO Cc1cc(=O)oc2c(C)c([O-])c(C[N@H+](C)Cc3ccccc3)cc12 ZINC000002130878 563915427 /nfs/dbraw/zinc/91/54/27/563915427.db2.gz RUXKGCNDQRGTJA-UHFFFAOYSA-N 1 0 323.392 3.747 50 10 biogenic DHCARO COc1cccc(C[NH2+][C@@H](c2ccco2)c2ccccc2)c1O ZINC000095350762 563931102 /nfs/dbraw/zinc/93/11/02/563931102.db2.gz FIGZEHCGCZLBOZ-GOSISDBHSA-N 1 0 309.365 3.873 50 10 DHCARO Oc1c([C@@H](c2ccccn2)[NH+]2CCCC2)ccc2cccnc21 ZINC000019680908 182135811 /nfs/dbraw/zinc/13/58/11/182135811.db2.gz OOOTUUPATQUCJO-SFHVURJKSA-N 1 0 305.381 3.521 50 10 DHCARO Oc1c([C@H](c2ccncc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000021486916 182274918 /nfs/dbraw/zinc/27/49/18/182274918.db2.gz HQZGAUZNJLVVJU-IBGZPJMESA-N 1 0 319.408 3.911 50 10 DHCARO Oc1ccc(-c2ccc(F)cc2)cc1C[NH+]1CCSCC1 ZINC000012454820 563369773 /nfs/dbraw/zinc/36/97/73/563369773.db2.gz VMMDHNKIXXBBEP-UHFFFAOYSA-N 1 0 303.402 3.747 50 10 DHCARO CCCN1CCCc2cc(C[NH2+]CCCOC(C)C)ccc21 ZINC000032919794 563443759 /nfs/dbraw/zinc/44/37/59/563443759.db2.gz ANKWKSWOGVLIOR-UHFFFAOYSA-N 1 0 304.478 3.754 50 10 DHCARO C[C@@H]1C[N@H+](Cc2cc3c(cc2O)CCC3)C[C@H](c2ccccc2)O1 ZINC000084714175 563829961 /nfs/dbraw/zinc/82/99/61/563829961.db2.gz VHEJBRGYNOKZLC-QVKFZJNVSA-N 1 0 323.436 3.843 50 10 DHCARO Cc1ccc(C[N@@H+](Cc2ccccc2O)C[C@H]2CCCO2)cc1 ZINC000096970984 185394723 /nfs/dbraw/zinc/39/47/23/185394723.db2.gz ADNGVFVDYSBQQL-LJQANCHMSA-N 1 0 311.425 3.882 50 10 DHCARO COC(=O)c1c(C)oc2ccc(O)c(C[N@@H+]3CCCC[C@@H]3C)c21 ZINC000005182517 181214324 /nfs/dbraw/zinc/21/43/24/181214324.db2.gz FGHUJSZNMQGDEF-NSHDSACASA-N 1 0 317.385 3.608 50 10 DHCARO c1c(-c2ccccc2)[n+](Cc2ccccc2)c2n1CCCS2 ZINC000013686411 181879617 /nfs/dbraw/zinc/87/96/17/181879617.db2.gz MGCOBRJERDVOBM-UHFFFAOYSA-N 1 0 307.442 3.987 50 10 DHCARO CC(C)OCc1cc(C[NH+]2CCCCC2)c(O)c2ncccc12 ZINC000020439863 182217779 /nfs/dbraw/zinc/21/77/79/182217779.db2.gz IDRGIDQYSJXHPU-UHFFFAOYSA-N 1 0 314.429 3.851 50 10 DHCARO Oc1c([C@@H](c2ccncc2)[NH+]2CCCC2)ccc2cccnc21 ZINC000021486634 182274678 /nfs/dbraw/zinc/27/46/78/182274678.db2.gz VJHSPDJAESZVQY-GOSISDBHSA-N 1 0 305.381 3.521 50 10 DHCARO COc1ccc(C[N@H+](C)Cc2cc3c(cc2O)CCC3)cc1F ZINC000032719965 563383228 /nfs/dbraw/zinc/38/32/28/563383228.db2.gz IJCQKESXBHKIBQ-UHFFFAOYSA-N 1 0 315.388 3.661 50 10 DHCARO C[C@@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(N(C)C)cc1 ZINC000000188546 563576258 /nfs/dbraw/zinc/57/62/58/563576258.db2.gz XKMJVNAGFRHSFM-HNNXBMFYSA-N 1 0 307.441 3.955 50 10 DHCARO CC[C@@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccccc1O ZINC000225406249 563754038 /nfs/dbraw/zinc/75/40/38/563754038.db2.gz OUERVNOWRXWZAM-HZPDHXFCSA-N 1 0 305.805 3.820 50 10 DHCARO Oc1ccc2ccccc2c1CN1CC[NH+](C2CCCC2)CC1 ZINC000026627371 568416655 /nfs/dbraw/zinc/41/66/55/568416655.db2.gz SHJJAWZIJYKQOI-UHFFFAOYSA-N 1 0 310.441 3.606 50 10 DHCARO Oc1ccccc1C[N@@H+]1CCC[C@@H](Nc2ccc(F)cc2)C1 ZINC000011953657 1019605798 /nfs/dbraw/zinc/60/57/98/1019605798.db2.gz URSNWQZPMBVHGJ-QGZVFWFLSA-N 1 0 300.377 3.608 50 10 DHCARO C[C@@H]1C[N@H+](Cc2cc(Cl)ccc2O)Cc2ccccc2O1 ZINC000012035479 1019752531 /nfs/dbraw/zinc/75/25/31/1019752531.db2.gz JVKLZQNPXYOSAE-GFCCVEGCSA-N 1 0 303.789 3.829 50 10 DHCARO CC(=O)Nc1ccc(O)c([C@H](c2ccccc2)[NH+]2CCCCC2)c1 ZINC000071770236 191029974 /nfs/dbraw/zinc/02/99/74/191029974.db2.gz NJOXQEXUSBQYKO-FQEVSTJZSA-N 1 0 324.424 3.926 50 10 DHCARO Oc1ccc2ccccc2c1[C@H](c1ccccc1)[NH+]1CCOCC1 ZINC000019335801 182116858 /nfs/dbraw/zinc/11/68/58/182116858.db2.gz WESLOKYESXZJSF-NRFANRHFSA-N 1 0 319.404 3.967 50 10 DHCARO Cc1cc([C@H]2CCC[N@@H+]2Cc2c(O)ccc3ccncc32)on1 ZINC000040555902 183102155 /nfs/dbraw/zinc/10/21/55/183102155.db2.gz OGJUHXOTBHFMTB-MRXNPFEDSA-N 1 0 309.369 3.574 50 10 DHCARO Cc1ccc(O)c(C[N@H+](C)Cc2ccc(-n3cccn3)cc2)c1 ZINC000065470583 184350734 /nfs/dbraw/zinc/35/07/34/184350734.db2.gz LHCXKUBLNSPZDC-UHFFFAOYSA-N 1 0 307.397 3.518 50 10 DHCARO COc1ccc(N2CC[NH+](Cc3csc(C)c3C)CC2)cc1 ZINC000006797702 563894838 /nfs/dbraw/zinc/89/48/38/563894838.db2.gz BZHWDQWFNJCZGS-UHFFFAOYSA-N 1 0 316.470 3.696 50 10 DHCARO CCOc1ccc(C[NH2+][C@H](C)c2cc(OC)ccc2O)cc1 ZINC000584908368 1029333181 /nfs/dbraw/zinc/33/31/81/1029333181.db2.gz USFUWPIYKAZVQY-CYBMUJFWSA-N 1 0 301.386 3.650 50 10 DHCARO Cc1noc(C)c1[C@@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000021720107 182285747 /nfs/dbraw/zinc/28/57/47/182285747.db2.gz FGEQSCBAZWCPMA-AWEZNQCLSA-N 1 0 306.793 3.988 50 10 DHCARO Cc1ccsc1C(=O)[C@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000012206757 563364423 /nfs/dbraw/zinc/36/44/23/563364423.db2.gz OBOFSBKZBKENJV-HNNXBMFYSA-N 1 0 315.438 3.857 50 10 DHCARO COc1ccc(C[N@H+](C)Cc2cc(C)c(C)cc2O)cc1F ZINC000012799102 563373919 /nfs/dbraw/zinc/37/39/19/563373919.db2.gz MCXGCBMDUUPZDS-UHFFFAOYSA-N 1 0 303.377 3.789 50 10 DHCARO CCN(CC)c1ccc(C[NH2+]Cc2nc3ccccc3[nH]2)cc1 ZINC000248250667 563606950 /nfs/dbraw/zinc/60/69/50/563606950.db2.gz LVHSVTHOJBRGCS-UHFFFAOYSA-N 1 0 308.429 3.699 50 10 DHCARO COc1cccc(C[NH+]2CCC(Cc3ccccc3)CC2)c1O ZINC000000757346 563632118 /nfs/dbraw/zinc/63/21/18/563632118.db2.gz CZLSHWSOVIKNNQ-UHFFFAOYSA-N 1 0 311.425 3.856 50 10 DHCARO Oc1ccccc1C[N@@H+]1CCC[C@H](Nc2ccc(F)cc2)C1 ZINC000011953666 1019606363 /nfs/dbraw/zinc/60/63/63/1019606363.db2.gz URSNWQZPMBVHGJ-KRWDZBQOSA-N 1 0 300.377 3.608 50 10 DHCARO Cc1cc([C@@H]2CCC[N@@H+]2Cc2c(O)ccc3ccncc32)on1 ZINC000040555900 183102365 /nfs/dbraw/zinc/10/23/65/183102365.db2.gz OGJUHXOTBHFMTB-INIZCTEOSA-N 1 0 309.369 3.574 50 10 DHCARO Oc1ccc2cc(Br)ccc2c1C[NH+]1CCCC1 ZINC000003363035 331479805 /nfs/dbraw/zinc/47/98/05/331479805.db2.gz UEDJRPIVEPAUPP-UHFFFAOYSA-N 1 0 306.203 3.904 50 10 DHCARO CC(C)(C)c1cc(C[N@@H+]2CCC[C@H]2CO)c(O)c(C(C)(C)C)c1 ZINC000004985589 563450323 /nfs/dbraw/zinc/45/03/23/563450323.db2.gz LKYZMAVPNFAOTJ-INIZCTEOSA-N 1 0 319.489 3.944 50 10 DHCARO CCN(CC)c1ccc(C[NH2+]CCc2nc3ccccc3[nH]2)cc1 ZINC000248243590 563782700 /nfs/dbraw/zinc/78/27/00/563782700.db2.gz IJJCZLKFAGLKKJ-UHFFFAOYSA-N 1 0 322.456 3.741 50 10 DHCARO Cc1cc(=O)oc2c1ccc1c(O)c(C[NH+]3CCCCC3)ccc12 ZINC000009547887 563956814 /nfs/dbraw/zinc/95/68/14/563956814.db2.gz QBGQNRFUPKJKNN-UHFFFAOYSA-N 1 0 323.392 3.946 50 10 DHCARO CCOc1cccc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)c1O ZINC000022023259 1013606158 /nfs/dbraw/zinc/60/61/58/1013606158.db2.gz YDARNGLHRHXDFI-QGZVFWFLSA-N 1 0 312.413 3.913 50 10 DHCARO CCc1ccc(C[N@H+](C)Cc2cc(OC)c(OC)cc2O)cc1 ZINC000095446132 185367543 /nfs/dbraw/zinc/36/75/43/185367543.db2.gz MKMIREGFOILJTB-UHFFFAOYSA-N 1 0 315.413 3.604 50 10 DHCARO CC(C)(C)c1cc(C[N@@H+]2CCC[C@H](O)C2)c(O)c(C(C)(C)C)c1 ZINC000004988860 181185819 /nfs/dbraw/zinc/18/58/19/181185819.db2.gz HGRBTDSPWFDKLU-INIZCTEOSA-N 1 0 319.489 3.944 50 10 DHCARO C[N@@H+]1CCC/C1=C\C=C1\SC(=S)N(c2ccccc2)C1=O ZINC000005660029 181268551 /nfs/dbraw/zinc/26/85/51/181268551.db2.gz LJMHBXWVMRGNDI-USTLKGCXSA-N 1 0 316.451 3.545 50 10 DHCARO CCc1onc(C)c1[C@@H]1CCC[N@@H+]1Cc1ccc(OC)cc1O ZINC000021720743 182286067 /nfs/dbraw/zinc/28/60/67/182286067.db2.gz LZHHDSRLLZMIDA-HNNXBMFYSA-N 1 0 316.401 3.597 50 10 DHCARO Cc1cccc(CN2CC[NH+](Cc3cc(C)c(C)cc3O)CC2)c1 ZINC000022815663 182335818 /nfs/dbraw/zinc/33/58/18/182335818.db2.gz GIFYHONCWKLCLQ-UHFFFAOYSA-N 1 0 324.468 3.635 50 10 DHCARO C[C@@H]1C[N@H+](Cc2ccccc2O)Cc2cc(Cl)ccc2O1 ZINC000012450829 563369535 /nfs/dbraw/zinc/36/95/35/563369535.db2.gz PFOZERSECKHHIJ-GFCCVEGCSA-N 1 0 303.789 3.829 50 10 DHCARO Oc1cc2c(cc1O)[C@@H](Cc1cccc3ccccc31)[NH2+]CC2 ZINC000033996156 563446004 /nfs/dbraw/zinc/44/60/04/563446004.db2.gz YGCQFKVNIBDJFW-GOSISDBHSA-N 1 0 305.377 3.681 50 10 DHCARO Cc1cccc(N2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)c1C ZINC000055543161 563476171 /nfs/dbraw/zinc/47/61/71/563476171.db2.gz ZUZYTMNDTRPAIQ-UHFFFAOYSA-N 1 0 323.484 3.692 50 10 DHCARO CCOc1cccc(C[N@@H+]2CCC[C@H]2c2cc(CC)no2)c1O ZINC000064984402 563486891 /nfs/dbraw/zinc/48/68/91/563486891.db2.gz JPIOEJBRLHKAQP-HNNXBMFYSA-N 1 0 316.401 3.678 50 10 DHCARO Cc1ccc(O)c(C[N@H+](C)Cc2c[nH]nc2-c2ccccc2)c1 ZINC000067675833 563488451 /nfs/dbraw/zinc/48/84/51/563488451.db2.gz LGLZIMIORIHHRS-UHFFFAOYSA-N 1 0 307.397 3.723 50 10 DHCARO Cc1ccc(O)c(C[N@H+](C)CCc2nc3c(cccc3C)[nH]2)c1 ZINC000067723907 563489386 /nfs/dbraw/zinc/48/93/86/563489386.db2.gz XWEBECSGIMBJEP-UHFFFAOYSA-N 1 0 309.413 3.560 50 10 DHCARO Cc1ccc([C@H](O)c2coc3ccc(O)c(C[NH+](C)C)c32)cc1 ZINC000000196734 563577291 /nfs/dbraw/zinc/57/72/91/563577291.db2.gz BENOMONOICXPLK-IBGZPJMESA-N 1 0 311.381 3.590 50 10 DHCARO Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1N(C)C ZINC000003214713 563942821 /nfs/dbraw/zinc/94/28/21/563942821.db2.gz CDEHLSPJTWXRRS-UHFFFAOYSA-N 1 0 312.462 3.709 50 10 DHCARO Oc1ccccc1C[NH2+]Cc1ccc(Oc2ccccc2)nc1 ZINC000078394206 563960880 /nfs/dbraw/zinc/96/08/80/563960880.db2.gz SCMYKCBWGDHCOX-UHFFFAOYSA-N 1 0 306.365 3.869 50 10 DHCARO CC[N@H+](Cc1ccc(COC)cc1)Cc1ccc(N(C)C)cc1 ZINC000095453783 185369353 /nfs/dbraw/zinc/36/93/53/185369353.db2.gz CXGBXOSKUSWZTJ-UHFFFAOYSA-N 1 0 312.457 3.921 50 10 DHCARO Cc1nn(C)cc1C[N@H+](Cc1ccccc1O)C1CCCCC1 ZINC000095453775 185369590 /nfs/dbraw/zinc/36/95/90/185369590.db2.gz BIERYYLCQIPMKV-UHFFFAOYSA-N 1 0 313.445 3.769 50 10 DHCARO CCOc1cccc(C[N@@H+]2CCC[C@@H]2c2cc(CC)no2)c1O ZINC000064984403 190706667 /nfs/dbraw/zinc/70/66/67/190706667.db2.gz JPIOEJBRLHKAQP-OAHLLOKOSA-N 1 0 316.401 3.678 50 10 DHCARO Cc1nn(Cc2ccccc2)c(C)c1C[NH2+]Cc1ccccc1O ZINC000065522151 184358902 /nfs/dbraw/zinc/35/89/02/184358902.db2.gz SHICDCGNQGEQJD-UHFFFAOYSA-N 1 0 321.424 3.544 50 10 DHCARO CCCOCc1cc(C[NH+]2CCCCC2)c(O)c2ncccc12 ZINC000020439854 182218249 /nfs/dbraw/zinc/21/82/49/182218249.db2.gz NJBQPQIZVYXGCG-UHFFFAOYSA-N 1 0 314.429 3.853 50 10 DHCARO CCOc1cccc(C[N@@H+]2CCC[C@H]2c2c(C)noc2C)c1O ZINC000021720403 182286727 /nfs/dbraw/zinc/28/67/27/182286727.db2.gz RTXAHXOYEQSGMY-HNNXBMFYSA-N 1 0 316.401 3.733 50 10 DHCARO COc1ccc([C@H](C)[NH2+]Cc2cc(Cl)ccc2O)cc1OC ZINC000040477054 183074832 /nfs/dbraw/zinc/07/48/32/183074832.db2.gz UGSUMGUBCXHWIP-NSHDSACASA-N 1 0 321.804 3.914 50 10 DHCARO Oc1ccc(Br)cc1C[NH2+][C@H]1CCc2ccccc21 ZINC000040477078 183075095 /nfs/dbraw/zinc/07/50/95/183075095.db2.gz ZNNYXCVAYMTYEI-HNNXBMFYSA-N 1 0 318.214 3.932 50 10 DHCARO CC[C@@H]([NH2+][C@@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1O ZINC000156938268 197151231 /nfs/dbraw/zinc/15/12/31/197151231.db2.gz SXUGFGXPJAKYOX-KBXCAEBGSA-N 1 0 322.412 3.775 50 10 DHCARO CC[C@@H]([NH2+]Cc1cccc(N2CCCC2=O)c1)c1ccccc1O ZINC000155136058 197025531 /nfs/dbraw/zinc/02/55/31/197025531.db2.gz KQFLAFIBRUUSGV-GOSISDBHSA-N 1 0 324.424 3.760 50 10 DHCARO COc1cccc(C[N@@H+]2CCC[C@@H]2c2cc(C(C)C)no2)c1O ZINC000064984506 563486638 /nfs/dbraw/zinc/48/66/38/563486638.db2.gz MMALUPRLGKJQDD-OAHLLOKOSA-N 1 0 316.401 3.849 50 10 DHCARO COc1ccc(N2CCC([NH2+]CC3CCCCC3)CC2)cc1 ZINC000089444229 563887497 /nfs/dbraw/zinc/88/74/97/563887497.db2.gz VMHKUBZWASULDW-UHFFFAOYSA-N 1 0 302.462 3.834 50 10 DHCARO CCc1nnc(C[N@H+](Cc2ccccc2O)C2CCCCC2)o1 ZINC000069329031 563952351 /nfs/dbraw/zinc/95/23/51/563952351.db2.gz DCZQMYJLEITCRH-UHFFFAOYSA-N 1 0 315.417 3.673 50 10 DHCARO Cc1nc2ccccc2[n+](C)c1/C=C/c1ccc(N(C)C)cc1 ZINC000075402883 563504926 /nfs/dbraw/zinc/50/49/26/563504926.db2.gz BEPAVZVALIMEBC-UHFFFAOYSA-N 1 0 304.417 3.604 50 10 DHCARO COc1ccc(C[NH2+]Cc2ccc(C)cc2)cc1Cn1ccnc1 ZINC000009740708 563957472 /nfs/dbraw/zinc/95/74/72/563957472.db2.gz RXYMQBSDKWEKEU-UHFFFAOYSA-N 1 0 321.424 3.538 50 10 DHCARO COc1cc(C)c([C@H](C)[NH2+]Cc2ccccc2O)cc1OC ZINC000078394098 563960901 /nfs/dbraw/zinc/96/09/01/563960901.db2.gz BFBHRFOBGVMLQX-ZDUSSCGKSA-N 1 0 301.386 3.569 50 10 DHCARO