smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1[nH+]ccn1[C@@H]1CCC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000122829788 431846363 /nfs/dbraw/zinc/84/63/63/431846363.db2.gz UISHYSQPEFANLC-GOSISDBHSA-N 2 2 312.461 3.349 10 10 DGCELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000122829788 431846366 /nfs/dbraw/zinc/84/63/66/431846366.db2.gz UISHYSQPEFANLC-GOSISDBHSA-N 2 2 312.461 3.349 10 10 DGCELP Cc1ccc(O)c([C@@H](C)[NH2+]Cc2cccnc2-n2cc[nH+]c2)c1 ZINC000184989322 432454555 /nfs/dbraw/zinc/45/45/55/432454555.db2.gz AGUYUKWFPFBZCL-CQSZACIVSA-N 2 2 308.385 3.132 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[NH+](C)[C@H]2CC[N@H+](C)[C@@H](C)C2)c1O ZINC000177291983 432609118 /nfs/dbraw/zinc/60/91/18/432609118.db2.gz WJMJADUDRHCCAF-NHYWBVRUSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[NH+](C)[C@H]2CC[N@@H+](C)[C@@H](C)C2)c1O ZINC000177291983 432609123 /nfs/dbraw/zinc/60/91/23/432609123.db2.gz WJMJADUDRHCCAF-NHYWBVRUSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[N@@H+](C)[C@H]2CC[NH+](C)[C@@H](C)C2)c1O ZINC000177291983 432609126 /nfs/dbraw/zinc/60/91/26/432609126.db2.gz WJMJADUDRHCCAF-NHYWBVRUSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[N@H+](C)[C@H]2CC[NH+](C)[C@@H](C)C2)c1O ZINC000177291983 432609129 /nfs/dbraw/zinc/60/91/29/432609129.db2.gz WJMJADUDRHCCAF-NHYWBVRUSA-N 2 2 324.852 3.163 10 10 DGCELP Cn1cc[nH+]c1CC1CC[NH+](Cc2cccc(Cl)c2O)CC1 ZINC000180116260 228355320 /nfs/dbraw/zinc/35/53/20/228355320.db2.gz DBDSKFDODHWYSN-UHFFFAOYSA-N 2 2 319.836 3.234 10 10 DGCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1cccc(Cl)c1O ZINC000180615059 279172765 /nfs/dbraw/zinc/17/27/65/279172765.db2.gz RKXUAKBHPSUWJO-AWEZNQCLSA-N 2 2 305.809 3.215 10 10 DGCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1cccc(Cl)c1O ZINC000180615059 279172767 /nfs/dbraw/zinc/17/27/67/279172767.db2.gz RKXUAKBHPSUWJO-AWEZNQCLSA-N 2 2 305.809 3.215 10 10 DGCELP Oc1c(Cl)cccc1C[N@@H+]1CC[C@@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000245644069 432853051 /nfs/dbraw/zinc/85/30/51/432853051.db2.gz FFESWHLGOBAHRX-SUMWQHHRSA-N 2 2 320.864 3.494 10 10 DGCELP Oc1c(Cl)cccc1C[N@H+]1CC[C@@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000245644069 432853054 /nfs/dbraw/zinc/85/30/54/432853054.db2.gz FFESWHLGOBAHRX-SUMWQHHRSA-N 2 2 320.864 3.494 10 10 DGCELP Oc1c(Cl)cccc1C[NH+]1CC[C@@H]2[C@@H](CCC[N@@H+]2C2CC2)C1 ZINC000245644069 432853055 /nfs/dbraw/zinc/85/30/55/432853055.db2.gz FFESWHLGOBAHRX-SUMWQHHRSA-N 2 2 320.864 3.494 10 10 DGCELP Oc1c(Cl)cccc1C[NH+]1CC[C@@H]2[C@@H](CCC[N@H+]2C2CC2)C1 ZINC000245644069 432853057 /nfs/dbraw/zinc/85/30/57/432853057.db2.gz FFESWHLGOBAHRX-SUMWQHHRSA-N 2 2 320.864 3.494 10 10 DGCELP CCOc1cccc(C[N@@H+]2CC[C@@H](C)[C@@H](n3cc[nH+]c3)C2)c1O ZINC000246796542 432166775 /nfs/dbraw/zinc/16/67/75/432166775.db2.gz QQROXWRHXDPXKM-ZBFHGGJFSA-N 2 2 315.417 3.071 10 10 DGCELP CCOc1cccc(C[N@H+]2CC[C@@H](C)[C@@H](n3cc[nH+]c3)C2)c1O ZINC000246796542 432166781 /nfs/dbraw/zinc/16/67/81/432166781.db2.gz QQROXWRHXDPXKM-ZBFHGGJFSA-N 2 2 315.417 3.071 10 10 DGCELP CC[C@H]([NH2+]C1CCN(c2cccc[nH+]2)CC1)c1ccccc1O ZINC000192709292 432403535 /nfs/dbraw/zinc/40/35/35/432403535.db2.gz AXRBJVBLDUAIQW-KRWDZBQOSA-N 2 2 311.429 3.497 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[NH+](C)[C@@H]2CC[N@H+](C)[C@@H](C)C2)c1O ZINC000177291953 432609099 /nfs/dbraw/zinc/60/90/99/432609099.db2.gz WJMJADUDRHCCAF-XHDPSFHLSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[NH+](C)[C@@H]2CC[N@@H+](C)[C@@H](C)C2)c1O ZINC000177291953 432609103 /nfs/dbraw/zinc/60/91/03/432609103.db2.gz WJMJADUDRHCCAF-XHDPSFHLSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[N@@H+](C)[C@@H]2CC[NH+](C)[C@@H](C)C2)c1O ZINC000177291953 432609104 /nfs/dbraw/zinc/60/91/04/432609104.db2.gz WJMJADUDRHCCAF-XHDPSFHLSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[N@H+](C)[C@@H]2CC[NH+](C)[C@@H](C)C2)c1O ZINC000177291953 432609106 /nfs/dbraw/zinc/60/91/06/432609106.db2.gz WJMJADUDRHCCAF-XHDPSFHLSA-N 2 2 324.852 3.163 10 10 DGCELP Cc1ccc([C@@H](C)[NH2+]Cc2cccnc2-n2cc[nH+]c2)c(O)c1 ZINC000184989650 432454374 /nfs/dbraw/zinc/45/43/74/432454374.db2.gz BPXMZOVMDMDXRU-CQSZACIVSA-N 2 2 308.385 3.132 10 10 DGCELP Cn1cc[nH+]c1CC1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000121776013 431805952 /nfs/dbraw/zinc/80/59/52/431805952.db2.gz WMXFKNMKCKHXIS-UHFFFAOYSA-N 2 2 319.836 3.234 10 10 DGCELP Cc1ccc(O)c([C@H](C)[NH2+]C2CCN(c3cccc[nH+]3)CC2)c1 ZINC000192709548 432403017 /nfs/dbraw/zinc/40/30/17/432403017.db2.gz VVQCGVVEYKMRTB-HNNXBMFYSA-N 2 2 311.429 3.415 10 10 DGCELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1cccc(Cl)c1O ZINC000180615076 282216914 /nfs/dbraw/zinc/21/69/14/282216914.db2.gz RKXUAKBHPSUWJO-CQSZACIVSA-N 2 2 305.809 3.215 10 10 DGCELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1c(O)ccc(Cl)c1F ZINC000191425909 282216664 /nfs/dbraw/zinc/21/66/64/282216664.db2.gz DDXWXSKCBQXXPP-GFCCVEGCSA-N 2 2 323.799 3.354 10 10 DGCELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1c(O)ccc(Cl)c1F ZINC000191425909 282216667 /nfs/dbraw/zinc/21/66/67/282216667.db2.gz DDXWXSKCBQXXPP-GFCCVEGCSA-N 2 2 323.799 3.354 10 10 DGCELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1cccc(Cl)c1O ZINC000180615076 282216912 /nfs/dbraw/zinc/21/69/12/282216912.db2.gz RKXUAKBHPSUWJO-CQSZACIVSA-N 2 2 305.809 3.215 10 10 DGCELP CN(C)c1ccc(C[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)cc1 ZINC000092812383 185343207 /nfs/dbraw/zinc/34/32/07/185343207.db2.gz CNNFCYVUAMLNRK-QGZVFWFLSA-N 2 2 310.445 3.082 10 10 DGCELP CN(C)c1ccc(C[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)cc1 ZINC000092812383 185343208 /nfs/dbraw/zinc/34/32/08/185343208.db2.gz CNNFCYVUAMLNRK-QGZVFWFLSA-N 2 2 310.445 3.082 10 10 DGCELP c1ccc(C[N@H+]2CCC[C@H]2C[NH2+]Cc2ccc3c(c2)CCO3)cc1 ZINC000236583065 1202613524 /nfs/dbraw/zinc/61/35/24/1202613524.db2.gz YOBCSFDQYYVPHN-FQEVSTJZSA-N 2 2 322.452 3.376 10 10 DGCELP c1ccc(C[N@@H+]2CCC[C@H]2C[NH2+]Cc2ccc3c(c2)CCO3)cc1 ZINC000236583065 1202613525 /nfs/dbraw/zinc/61/35/25/1202613525.db2.gz YOBCSFDQYYVPHN-FQEVSTJZSA-N 2 2 322.452 3.376 10 10 DGCELP Oc1ccc(Cl)c(F)c1C[N@@H+]1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000191490527 432271450 /nfs/dbraw/zinc/27/14/50/432271450.db2.gz DKZFTOFPMJJOPV-LLVKDONJSA-N 2 2 309.772 3.046 10 10 DGCELP Oc1ccc(Cl)c(F)c1C[N@H+]1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000191490527 432271455 /nfs/dbraw/zinc/27/14/55/432271455.db2.gz DKZFTOFPMJJOPV-LLVKDONJSA-N 2 2 309.772 3.046 10 10 DGCELP CCc1[nH+]ccn1[C@@H]1CCC[N@H+](Cc2cc(F)ccc2O)C1 ZINC000180120393 522595229 /nfs/dbraw/zinc/59/52/29/522595229.db2.gz LDYNGTXGDTWPBM-OAHLLOKOSA-N 2 2 303.381 3.127 10 10 DGCELP CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2cc(F)ccc2O)C1 ZINC000180120393 522595236 /nfs/dbraw/zinc/59/52/36/522595236.db2.gz LDYNGTXGDTWPBM-OAHLLOKOSA-N 2 2 303.381 3.127 10 10 DGCELP C[C@H]([NH2+]Cc1cccnc1-n1cc[nH+]c1)c1ccc(N(C)C)cc1 ZINC000151494055 432251116 /nfs/dbraw/zinc/25/11/16/432251116.db2.gz FQZWOPXHBNZVQI-HNNXBMFYSA-N 2 2 321.428 3.184 10 10 DGCELP CC[N@@H+]1CCC[C@@H]1C[NH2+]Cc1ccc(N2CCCCC2)cc1 ZINC000236836813 1202627963 /nfs/dbraw/zinc/62/79/63/1202627963.db2.gz STOASSZRWYVEHF-LJQANCHMSA-N 2 2 301.478 3.251 10 10 DGCELP CC[N@H+]1CCC[C@@H]1C[NH2+]Cc1ccc(N2CCCCC2)cc1 ZINC000236836813 1202627964 /nfs/dbraw/zinc/62/79/64/1202627964.db2.gz STOASSZRWYVEHF-LJQANCHMSA-N 2 2 301.478 3.251 10 10 DGCELP C[C@@H]([NH2+]C[C@@H]1CCC[N@@H+]1C)c1ccc(N2CCCCC2)cc1 ZINC000154507006 620682965 /nfs/dbraw/zinc/68/29/65/620682965.db2.gz UEEFAXXTFZTOBU-APWZRJJASA-N 2 2 301.478 3.422 10 10 DGCELP C[C@@H]([NH2+]C[C@@H]1CCC[N@H+]1C)c1ccc(N2CCCCC2)cc1 ZINC000154507006 620682967 /nfs/dbraw/zinc/68/29/67/620682967.db2.gz UEEFAXXTFZTOBU-APWZRJJASA-N 2 2 301.478 3.422 10 10 DGCELP C[C@@H]([NH2+]Cc1cccnc1-n1cc[nH+]c1)c1ccc(N(C)C)cc1 ZINC000151494124 432250273 /nfs/dbraw/zinc/25/02/73/432250273.db2.gz FQZWOPXHBNZVQI-OAHLLOKOSA-N 2 2 321.428 3.184 10 10 DGCELP Cc1ccc([C@H](C)[NH2+]C2CCN(c3cccc[nH+]3)CC2)c(O)c1 ZINC000192709254 432404219 /nfs/dbraw/zinc/40/42/19/432404219.db2.gz IGVFTDBZADKMCP-HNNXBMFYSA-N 2 2 311.429 3.415 10 10 DGCELP c1cc(C[NH2+]C[C@@H]2CC[N@@H+]2C2CCCCC2)cc2c1OCC2 ZINC000527751122 435014272 /nfs/dbraw/zinc/01/42/72/435014272.db2.gz HJVAWGOFLYIULC-SFHVURJKSA-N 2 2 300.446 3.118 10 10 DGCELP c1cc(C[NH2+]C[C@@H]2CC[N@H+]2C2CCCCC2)cc2c1OCC2 ZINC000527751122 435014275 /nfs/dbraw/zinc/01/42/75/435014275.db2.gz HJVAWGOFLYIULC-SFHVURJKSA-N 2 2 300.446 3.118 10 10 DGCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1cc2c(cc1O)CCC2 ZINC000176084391 655733455 /nfs/dbraw/zinc/73/34/55/655733455.db2.gz AKISLLOAVZCJOY-SFHVURJKSA-N 2 2 311.429 3.050 10 10 DGCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1cc2c(cc1O)CCC2 ZINC000176084391 655733457 /nfs/dbraw/zinc/73/34/57/655733457.db2.gz AKISLLOAVZCJOY-SFHVURJKSA-N 2 2 311.429 3.050 10 10 DGCELP c1ccc(C[N@H+]2CCC[C@@H]2C[NH2+]Cc2ccc3c(c2)CCO3)cc1 ZINC000236592863 1202614110 /nfs/dbraw/zinc/61/41/10/1202614110.db2.gz YOBCSFDQYYVPHN-HXUWFJFHSA-N 2 2 322.452 3.376 10 10 DGCELP c1ccc(C[N@@H+]2CCC[C@@H]2C[NH2+]Cc2ccc3c(c2)CCO3)cc1 ZINC000236592863 1202614111 /nfs/dbraw/zinc/61/41/11/1202614111.db2.gz YOBCSFDQYYVPHN-HXUWFJFHSA-N 2 2 322.452 3.376 10 10 DGCELP Cc1ccc([C@H](C)[NH2+]Cc2cccnc2-n2cc[nH+]c2)c(O)c1 ZINC000184989671 432454440 /nfs/dbraw/zinc/45/44/40/432454440.db2.gz BPXMZOVMDMDXRU-AWEZNQCLSA-N 2 2 308.385 3.132 10 10 DGCELP CN(C)c1ccc(C[N@@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)cc1 ZINC000092812384 185343473 /nfs/dbraw/zinc/34/34/73/185343473.db2.gz CNNFCYVUAMLNRK-KRWDZBQOSA-N 2 2 310.445 3.082 10 10 DGCELP CN(C)c1ccc(C[N@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)cc1 ZINC000092812384 185343474 /nfs/dbraw/zinc/34/34/74/185343474.db2.gz CNNFCYVUAMLNRK-KRWDZBQOSA-N 2 2 310.445 3.082 10 10 DGCELP Oc1c(F)cccc1C[NH2+]C[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000309766013 285380388 /nfs/dbraw/zinc/38/03/88/285380388.db2.gz ZLCYSLZJSOCRIN-MRXNPFEDSA-N 2 2 314.404 3.143 10 10 DGCELP Oc1c(F)cccc1C[NH2+]C[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000309766013 285380391 /nfs/dbraw/zinc/38/03/91/285380391.db2.gz ZLCYSLZJSOCRIN-MRXNPFEDSA-N 2 2 314.404 3.143 10 10 DGCELP Oc1ccc(Cl)cc1C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000092812627 431911431 /nfs/dbraw/zinc/91/14/31/431911431.db2.gz TUSFMOCCJJTBOZ-CYBMUJFWSA-N 2 2 317.820 3.375 10 10 DGCELP Oc1ccc(Cl)cc1C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000092812627 431911432 /nfs/dbraw/zinc/91/14/32/431911432.db2.gz TUSFMOCCJJTBOZ-CYBMUJFWSA-N 2 2 317.820 3.375 10 10 DGCELP C[C@H]1CC[N@H+](Cc2cccc(Cl)c2O)C[C@H]1n1cc[nH+]c1 ZINC000245863840 432866542 /nfs/dbraw/zinc/86/65/42/432866542.db2.gz PNIDRYUWTMGIGT-SWLSCSKDSA-N 2 2 305.809 3.325 10 10 DGCELP C[C@H]1CC[N@@H+](Cc2cccc(Cl)c2O)C[C@H]1n1cc[nH+]c1 ZINC000245863840 432866544 /nfs/dbraw/zinc/86/65/44/432866544.db2.gz PNIDRYUWTMGIGT-SWLSCSKDSA-N 2 2 305.809 3.325 10 10 DGCELP c1cn(Cc2cccc(C[NH2+]Cc3ccc4c(c3)CCO4)c2)c[nH+]1 ZINC000077327325 1196588097 /nfs/dbraw/zinc/58/80/97/1196588097.db2.gz VXIHIAMDUBTZEM-UHFFFAOYSA-N 2 2 319.408 3.156 10 10 DGCELP C[C@@H]1CC[N@H+](Cc2cccc(Cl)c2O)C[C@H]1n1cc[nH+]c1 ZINC000245863832 432866000 /nfs/dbraw/zinc/86/60/00/432866000.db2.gz PNIDRYUWTMGIGT-IUODEOHRSA-N 2 2 305.809 3.325 10 10 DGCELP C[C@@H]1CC[N@@H+](Cc2cccc(Cl)c2O)C[C@H]1n1cc[nH+]c1 ZINC000245863832 432866003 /nfs/dbraw/zinc/86/60/03/432866003.db2.gz PNIDRYUWTMGIGT-IUODEOHRSA-N 2 2 305.809 3.325 10 10 DGCELP c1ccc(NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)[nH+]c1 ZINC000091676242 400131139 /nfs/dbraw/zinc/13/11/39/400131139.db2.gz WMYHHVBBBVTTGW-UHFFFAOYSA-N 2 2 322.456 3.226 10 10 DGCELP C[C@H]([NH2+]C1CCN(c2cccc[nH+]2)CC1)c1ccc(F)cc1O ZINC000170789082 533813378 /nfs/dbraw/zinc/81/33/78/533813378.db2.gz UJRBWRZPZQTBHG-ZDUSSCGKSA-N 2 2 315.392 3.246 10 10 DGCELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](Cc2cc(F)ccc2O)C1 ZINC000180120408 522600161 /nfs/dbraw/zinc/60/01/61/522600161.db2.gz LDYNGTXGDTWPBM-HNNXBMFYSA-N 2 2 303.381 3.127 10 10 DGCELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](Cc2cc(F)ccc2O)C1 ZINC000180120408 522600169 /nfs/dbraw/zinc/60/01/69/522600169.db2.gz LDYNGTXGDTWPBM-HNNXBMFYSA-N 2 2 303.381 3.127 10 10 DGCELP Cc1ccc([C@@H](C)[NH2+]C2CCN(c3cccc[nH+]3)CC2)c(O)c1 ZINC000192709244 432403299 /nfs/dbraw/zinc/40/32/99/432403299.db2.gz IGVFTDBZADKMCP-OAHLLOKOSA-N 2 2 311.429 3.415 10 10 DGCELP Cc1ccc(O)c([C@H](C)[NH2+]Cc2cccnc2-n2cc[nH+]c2)c1 ZINC000184989342 432454143 /nfs/dbraw/zinc/45/41/43/432454143.db2.gz AGUYUKWFPFBZCL-AWEZNQCLSA-N 2 2 308.385 3.132 10 10 DGCELP c1[nH]c2c([nH+]1)CC[C@@H]([NH2+]Cc1ccc(N3CCCCC3)cc1)C2 ZINC000377789550 433995837 /nfs/dbraw/zinc/99/58/37/433995837.db2.gz YCQZYGCOIRMMAY-MRXNPFEDSA-N 2 2 310.445 3.047 10 10 DGCELP c1[nH]c2c([nH+]1)C[C@H]([NH2+]Cc1ccc(N3CCCCC3)cc1)CC2 ZINC000377789550 433995848 /nfs/dbraw/zinc/99/58/48/433995848.db2.gz YCQZYGCOIRMMAY-MRXNPFEDSA-N 2 2 310.445 3.047 10 10 DGCELP c1[nH]c2c([nH+]1)CC[C@H]([NH2+]Cc1ccc(N3CCCCC3)cc1)C2 ZINC000377788773 433996285 /nfs/dbraw/zinc/99/62/85/433996285.db2.gz YCQZYGCOIRMMAY-INIZCTEOSA-N 2 2 310.445 3.047 10 10 DGCELP c1[nH]c2c([nH+]1)C[C@@H]([NH2+]Cc1ccc(N3CCCCC3)cc1)CC2 ZINC000377788773 433996294 /nfs/dbraw/zinc/99/62/94/433996294.db2.gz YCQZYGCOIRMMAY-INIZCTEOSA-N 2 2 310.445 3.047 10 10 DGCELP Cc1ccc(O)c(C[NH2+]CCCc2[nH+]c3ccccc3n2C)c1 ZINC000124405121 525350560 /nfs/dbraw/zinc/35/05/60/525350560.db2.gz CFSLTUFBKVZWHX-UHFFFAOYSA-N 2 2 309.413 3.310 10 10 DGCELP CCCOc1ccc(C[NH+]2CCC([NH+]3CCCC3)CC2)c(O)c1 ZINC000127754003 528663386 /nfs/dbraw/zinc/66/33/86/528663386.db2.gz HOXREQDIAAAWDI-UHFFFAOYSA-N 2 2 318.461 3.241 10 10 DGCELP Cn1cc[nH+]c1C[C@@H]([NH2+]Cc1ccccc1O)c1ccccc1 ZINC000742388077 574995962 /nfs/dbraw/zinc/99/59/62/574995962.db2.gz KQDBZERHMDTGIV-QGZVFWFLSA-N 2 2 307.397 3.199 10 10 DGCELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1Cc1cc2c(cc1O)CCC2 ZINC000176084410 655733413 /nfs/dbraw/zinc/73/34/13/655733413.db2.gz AKISLLOAVZCJOY-GOSISDBHSA-N 2 2 311.429 3.050 10 10 DGCELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1Cc1cc2c(cc1O)CCC2 ZINC000176084410 655733415 /nfs/dbraw/zinc/73/34/15/655733415.db2.gz AKISLLOAVZCJOY-GOSISDBHSA-N 2 2 311.429 3.050 10 10 DGCELP Oc1c(Cl)cccc1C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000179987203 432075915 /nfs/dbraw/zinc/07/59/15/432075915.db2.gz BMSKWFKKLNPEHG-ZDUSSCGKSA-N 2 2 317.820 3.375 10 10 DGCELP Oc1c(Cl)cccc1C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000179987203 432075917 /nfs/dbraw/zinc/07/59/17/432075917.db2.gz BMSKWFKKLNPEHG-ZDUSSCGKSA-N 2 2 317.820 3.375 10 10 DGCELP CC[C@@H]([NH2+]C1CCN(c2cccc[nH+]2)CC1)c1ccccc1O ZINC000192709303 432403426 /nfs/dbraw/zinc/40/34/26/432403426.db2.gz AXRBJVBLDUAIQW-QGZVFWFLSA-N 2 2 311.429 3.497 10 10 DGCELP C[C@H]([NH2+]C[C@@H]1CCC[N@@H+]1C)c1ccc(N2CCCCC2)cc1 ZINC000154506889 620682786 /nfs/dbraw/zinc/68/27/86/620682786.db2.gz UEEFAXXTFZTOBU-LPHOPBHVSA-N 2 2 301.478 3.422 10 10 DGCELP C[C@H]([NH2+]C[C@@H]1CCC[N@H+]1C)c1ccc(N2CCCCC2)cc1 ZINC000154506889 620682789 /nfs/dbraw/zinc/68/27/89/620682789.db2.gz UEEFAXXTFZTOBU-LPHOPBHVSA-N 2 2 301.478 3.422 10 10 DGCELP c1cn(-c2ccc(C[NH2+]Cc3ccc4c(c3)CCO4)cc2)c[nH+]1 ZINC000066876415 1195572034 /nfs/dbraw/zinc/57/20/34/1195572034.db2.gz XFLIUYDFSPKHGA-UHFFFAOYSA-N 2 2 305.381 3.097 10 10 DGCELP Oc1ccc(Cl)cc1C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000092812626 431912056 /nfs/dbraw/zinc/91/20/56/431912056.db2.gz TUSFMOCCJJTBOZ-ZDUSSCGKSA-N 2 2 317.820 3.375 10 10 DGCELP Oc1ccc(Cl)cc1C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000092812626 431912058 /nfs/dbraw/zinc/91/20/58/431912058.db2.gz TUSFMOCCJJTBOZ-ZDUSSCGKSA-N 2 2 317.820 3.375 10 10 DGCELP C[C@@H]([NH2+]C1CCN(c2cccc[nH+]2)CC1)c1ccc(F)cc1O ZINC000170789083 533339537 /nfs/dbraw/zinc/33/95/37/533339537.db2.gz UJRBWRZPZQTBHG-CYBMUJFWSA-N 2 2 315.392 3.246 10 10 DGCELP CCOc1cccc(C[N@@H+]2CC[C@H](C)[C@@H](n3cc[nH+]c3)C2)c1O ZINC000246796528 432166650 /nfs/dbraw/zinc/16/66/50/432166650.db2.gz QQROXWRHXDPXKM-HOCLYGCPSA-N 2 2 315.417 3.071 10 10 DGCELP CCOc1cccc(C[N@H+]2CC[C@H](C)[C@@H](n3cc[nH+]c3)C2)c1O ZINC000246796528 432166654 /nfs/dbraw/zinc/16/66/54/432166654.db2.gz QQROXWRHXDPXKM-HOCLYGCPSA-N 2 2 315.417 3.071 10 10 DGCELP Cc1ccc(O)c([C@@H](C)[NH2+]C2CCN(c3cccc[nH+]3)CC2)c1 ZINC000192709530 432403324 /nfs/dbraw/zinc/40/33/24/432403324.db2.gz VVQCGVVEYKMRTB-OAHLLOKOSA-N 2 2 311.429 3.415 10 10 DGCELP Cn1cc[nH+]c1C[C@H]([NH2+]Cc1ccccc1O)c1ccccc1 ZINC000742388076 574995867 /nfs/dbraw/zinc/99/58/67/574995867.db2.gz KQDBZERHMDTGIV-KRWDZBQOSA-N 2 2 307.397 3.199 10 10 DGCELP COc1ccc(C[NH2+]Cc2ccc(-n3cc[nH+]c3)cc2)cc1C ZINC000066876473 1195572360 /nfs/dbraw/zinc/57/23/60/1195572360.db2.gz VOTHUHCBDYMRQB-UHFFFAOYSA-N 2 2 307.397 3.479 10 10 DGCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1Cc1c(O)ccc(Cl)c1F ZINC000191425895 282214596 /nfs/dbraw/zinc/21/45/96/282214596.db2.gz DDXWXSKCBQXXPP-LBPRGKRZSA-N 2 2 323.799 3.354 10 10 DGCELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1Cc1c(O)ccc(Cl)c1F ZINC000191425895 282214597 /nfs/dbraw/zinc/21/45/97/282214597.db2.gz DDXWXSKCBQXXPP-LBPRGKRZSA-N 2 2 323.799 3.354 10 10 DGCELP Cc1ccc(N2CCC([NH2+][C@H](C)c3ccccc3O)CC2)[nH+]c1 ZINC000183528540 228374515 /nfs/dbraw/zinc/37/45/15/228374515.db2.gz VOBKKRCEOYLQKN-OAHLLOKOSA-N 2 2 311.429 3.415 10 10 DGCELP Cc1cc(O)c(C[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)cc1C ZINC000092812592 185343457 /nfs/dbraw/zinc/34/34/57/185343457.db2.gz KDHAAWHBBKUDPN-MRXNPFEDSA-N 2 2 311.429 3.338 10 10 DGCELP Cc1cc(O)c(C[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)cc1C ZINC000092812592 185343458 /nfs/dbraw/zinc/34/34/58/185343458.db2.gz KDHAAWHBBKUDPN-MRXNPFEDSA-N 2 2 311.429 3.338 10 10 DGCELP C[C@@H]([NH2+]C1CCN(c2cccc[nH+]2)CC1)c1cc(F)ccc1O ZINC000176982484 533338935 /nfs/dbraw/zinc/33/89/35/533338935.db2.gz BJQVCJKIUKJZCP-CYBMUJFWSA-N 2 2 315.392 3.246 10 10 DGCELP Oc1ccc(Cl)c(F)c1C[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1 ZINC000191490544 432271374 /nfs/dbraw/zinc/27/13/74/432271374.db2.gz DKZFTOFPMJJOPV-NSHDSACASA-N 2 2 309.772 3.046 10 10 DGCELP Oc1ccc(Cl)c(F)c1C[N@H+]1CCC[C@H]1Cn1cc[nH+]c1 ZINC000191490544 432271379 /nfs/dbraw/zinc/27/13/79/432271379.db2.gz DKZFTOFPMJJOPV-NSHDSACASA-N 2 2 309.772 3.046 10 10 DGCELP Cc1ccc(N2CCC([NH2+][C@@H](C)c3ccccc3O)CC2)[nH+]c1 ZINC000183528525 228373711 /nfs/dbraw/zinc/37/37/11/228373711.db2.gz VOBKKRCEOYLQKN-HNNXBMFYSA-N 2 2 311.429 3.415 10 10 DGCELP COc1ccc(C[NH2+]CCc2ccccc2)cc1Cn1cc[nH+]c1 ZINC000009740734 431442809 /nfs/dbraw/zinc/44/28/09/431442809.db2.gz UIQWLXJMCRLAHB-UHFFFAOYSA-N 2 2 321.424 3.272 10 10 DGCELP Oc1c(F)cccc1C[NH2+]C[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000309766007 434095177 /nfs/dbraw/zinc/09/51/77/434095177.db2.gz ZLCYSLZJSOCRIN-INIZCTEOSA-N 2 2 314.404 3.143 10 10 DGCELP Oc1c(F)cccc1C[NH2+]C[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000309766007 434095180 /nfs/dbraw/zinc/09/51/80/434095180.db2.gz ZLCYSLZJSOCRIN-INIZCTEOSA-N 2 2 314.404 3.143 10 10 DGCELP c1cc(C[NH2+]C[C@H]2CC[N@@H+]2C2CCCCC2)cc2c1OCC2 ZINC000527751121 435013815 /nfs/dbraw/zinc/01/38/15/435013815.db2.gz HJVAWGOFLYIULC-GOSISDBHSA-N 2 2 300.446 3.118 10 10 DGCELP c1cc(C[NH2+]C[C@H]2CC[N@H+]2C2CCCCC2)cc2c1OCC2 ZINC000527751121 435013817 /nfs/dbraw/zinc/01/38/17/435013817.db2.gz HJVAWGOFLYIULC-GOSISDBHSA-N 2 2 300.446 3.118 10 10 DGCELP Oc1c(Cl)cccc1C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000179987213 432075256 /nfs/dbraw/zinc/07/52/56/432075256.db2.gz BMSKWFKKLNPEHG-CYBMUJFWSA-N 2 2 317.820 3.375 10 10 DGCELP Oc1c(Cl)cccc1C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000179987213 432075258 /nfs/dbraw/zinc/07/52/58/432075258.db2.gz BMSKWFKKLNPEHG-CYBMUJFWSA-N 2 2 317.820 3.375 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[NH+](C)[C@H]2CC[N@H+](C)[C@H](C)C2)c1O ZINC000177291969 432609333 /nfs/dbraw/zinc/60/93/33/432609333.db2.gz WJMJADUDRHCCAF-ABAIWWIYSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[NH+](C)[C@H]2CC[N@@H+](C)[C@H](C)C2)c1O ZINC000177291969 432609337 /nfs/dbraw/zinc/60/93/37/432609337.db2.gz WJMJADUDRHCCAF-ABAIWWIYSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[N@@H+](C)[C@H]2CC[NH+](C)[C@H](C)C2)c1O ZINC000177291969 432609342 /nfs/dbraw/zinc/60/93/42/432609342.db2.gz WJMJADUDRHCCAF-ABAIWWIYSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[N@H+](C)[C@H]2CC[NH+](C)[C@H](C)C2)c1O ZINC000177291969 432609345 /nfs/dbraw/zinc/60/93/45/432609345.db2.gz WJMJADUDRHCCAF-ABAIWWIYSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[NH+](C)[C@@H]2CC[N@H+](C)[C@H](C)C2)c1O ZINC000177291942 432609667 /nfs/dbraw/zinc/60/96/67/432609667.db2.gz WJMJADUDRHCCAF-IAQYHMDHSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[NH+](C)[C@@H]2CC[N@@H+](C)[C@H](C)C2)c1O ZINC000177291942 432609673 /nfs/dbraw/zinc/60/96/73/432609673.db2.gz WJMJADUDRHCCAF-IAQYHMDHSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[N@@H+](C)[C@@H]2CC[NH+](C)[C@H](C)C2)c1O ZINC000177291942 432609676 /nfs/dbraw/zinc/60/96/76/432609676.db2.gz WJMJADUDRHCCAF-IAQYHMDHSA-N 2 2 324.852 3.163 10 10 DGCELP CC(=O)c1cc(Cl)cc(C[N@H+](C)[C@@H]2CC[NH+](C)[C@H](C)C2)c1O ZINC000177291942 432609679 /nfs/dbraw/zinc/60/96/79/432609679.db2.gz WJMJADUDRHCCAF-IAQYHMDHSA-N 2 2 324.852 3.163 10 10 DGCELP Oc1c(Cl)cccc1C[N@@H+]1CC[C@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000245644061 432853336 /nfs/dbraw/zinc/85/33/36/432853336.db2.gz FFESWHLGOBAHRX-GUYCJALGSA-N 2 2 320.864 3.494 10 10 DGCELP Oc1c(Cl)cccc1C[N@H+]1CC[C@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000245644061 432853339 /nfs/dbraw/zinc/85/33/39/432853339.db2.gz FFESWHLGOBAHRX-GUYCJALGSA-N 2 2 320.864 3.494 10 10 DGCELP Oc1c(Cl)cccc1C[NH+]1CC[C@H]2[C@@H](CCC[N@@H+]2C2CC2)C1 ZINC000245644061 432853340 /nfs/dbraw/zinc/85/33/40/432853340.db2.gz FFESWHLGOBAHRX-GUYCJALGSA-N 2 2 320.864 3.494 10 10 DGCELP Oc1c(Cl)cccc1C[NH+]1CC[C@H]2[C@@H](CCC[N@H+]2C2CC2)C1 ZINC000245644061 432853342 /nfs/dbraw/zinc/85/33/42/432853342.db2.gz FFESWHLGOBAHRX-GUYCJALGSA-N 2 2 320.864 3.494 10 10 DGCELP Cc1cc(O)c(C[N@@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)cc1C ZINC000092812593 185343430 /nfs/dbraw/zinc/34/34/30/185343430.db2.gz KDHAAWHBBKUDPN-INIZCTEOSA-N 2 2 311.429 3.338 10 10 DGCELP Cc1cc(O)c(C[N@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)cc1C ZINC000092812593 185343431 /nfs/dbraw/zinc/34/34/31/185343431.db2.gz KDHAAWHBBKUDPN-INIZCTEOSA-N 2 2 311.429 3.338 10 10 DGCELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000122830000 431846331 /nfs/dbraw/zinc/84/63/31/431846331.db2.gz UISHYSQPEFANLC-SFHVURJKSA-N 2 2 312.461 3.349 10 10 DGCELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](Cc2ccc(N(C)C)cc2)C1 ZINC000122830000 431846333 /nfs/dbraw/zinc/84/63/33/431846333.db2.gz UISHYSQPEFANLC-SFHVURJKSA-N 2 2 312.461 3.349 10 10 DGCELP C[C@H]([NH2+]C1CCN(c2cccc[nH+]2)CC1)c1cc(F)ccc1O ZINC000176982470 533812479 /nfs/dbraw/zinc/81/24/79/533812479.db2.gz BJQVCJKIUKJZCP-ZDUSSCGKSA-N 2 2 315.392 3.246 10 10 DGCELP Oc1c(Cl)cccc1C[NH+]1CCC(C[NH+]2CCCC2)CC1 ZINC000158026772 526327316 /nfs/dbraw/zinc/32/73/16/526327316.db2.gz ICJBQPATEMTOAF-UHFFFAOYSA-N 2 2 308.853 3.353 10 10 DGCELP CC[N@@H+]1CCC[C@H]1C[NH2+]Cc1ccc(N2CCCCC2)cc1 ZINC000236842213 1202629141 /nfs/dbraw/zinc/62/91/41/1202629141.db2.gz STOASSZRWYVEHF-IBGZPJMESA-N 2 2 301.478 3.251 10 10 DGCELP CC[N@H+]1CCC[C@H]1C[NH2+]Cc1ccc(N2CCCCC2)cc1 ZINC000236842213 1202629142 /nfs/dbraw/zinc/62/91/42/1202629142.db2.gz STOASSZRWYVEHF-IBGZPJMESA-N 2 2 301.478 3.251 10 10 DGCELP