smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[N@H+](Cc3nccn3C)CC2(C)C)cc1 ZINC000072127311 191043524 /nfs/dbraw/zinc/04/35/24/191043524.db2.gz CNEGAXQHLXJKIG-UHFFFAOYSA-N 1 2 314.433 2.530 50 10 DFCALO COc1ccc(N2CC[N@@H+](Cc3nccn3C)CC2(C)C)cc1 ZINC000072127311 191043525 /nfs/dbraw/zinc/04/35/25/191043525.db2.gz CNEGAXQHLXJKIG-UHFFFAOYSA-N 1 2 314.433 2.530 50 10 DFCALO OC1CCN(c2ccc(CNc3cccc[nH+]3)cc2F)CC1 ZINC000052457422 425884417 /nfs/dbraw/zinc/88/44/17/425884417.db2.gz UIKLKYRCAAJJMG-UHFFFAOYSA-N 1 2 301.365 2.794 50 10 DFCALO COc1ccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])o3)CC2)cc1 ZINC000000293993 425551733 /nfs/dbraw/zinc/55/17/33/425551733.db2.gz YRZASWCXNFLFGT-UHFFFAOYSA-N 1 2 317.345 2.519 50 10 DFCALO COc1ccc(N2CC[NH+](CC(=O)c3ccccc3)CC2)cc1 ZINC000036382123 425845889 /nfs/dbraw/zinc/84/58/89/425845889.db2.gz USOKYESIBPHMER-UHFFFAOYSA-N 1 2 310.397 2.700 50 10 DFCALO Cc1[nH+]c2ccccc2n1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000007220920 425639665 /nfs/dbraw/zinc/63/96/65/425639665.db2.gz BOEUWCJYOZTXKG-UHFFFAOYSA-N 1 2 322.412 2.727 50 10 DFCALO COCCN1CC[C@@H]([NH2+]Cc2cc(Cl)cc(Cl)c2O)C1 ZINC000071886600 425999633 /nfs/dbraw/zinc/99/96/33/425999633.db2.gz WZFKIZOIEJTQIW-GFCCVEGCSA-N 1 2 319.232 2.509 50 10 DFCALO CCN(C)c1ccc(CNc2[nH+]cnc3c2cnn3C)cc1F ZINC000070007463 425965085 /nfs/dbraw/zinc/96/50/85/425965085.db2.gz KLNQZTMHYAARGN-UHFFFAOYSA-N 1 2 314.368 2.571 50 10 DFCALO CCCCC12CN3CC(C)(C[N@H+](C1)C3c1ccccc1O)C2=O ZINC000019320257 182115081 /nfs/dbraw/zinc/11/50/81/182115081.db2.gz RVSQWZBUTJPDHN-UHFFFAOYSA-N 1 2 314.429 2.788 50 10 DFCALO CCCCC12CN3CC(C)(C[N@@H+](C1)C3c1ccccc1O)C2=O ZINC000019320257 182115082 /nfs/dbraw/zinc/11/50/82/182115082.db2.gz RVSQWZBUTJPDHN-UHFFFAOYSA-N 1 2 314.429 2.788 50 10 DFCALO Oc1c(C[NH+]2CCOCC2)cc(Br)c2cccnc12 ZINC000019897708 182162098 /nfs/dbraw/zinc/16/20/98/182162098.db2.gz STXBBDMWKRQJOH-UHFFFAOYSA-N 1 2 323.190 2.535 50 10 DFCALO C/C=C/C=C\C(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000096257354 426411237 /nfs/dbraw/zinc/41/12/37/426411237.db2.gz LANTVADAWOGRCQ-ICWBMWKASA-N 1 2 300.402 2.913 50 10 DFCALO CC(C)n1cc[nH+]c1CN1CCOc2cc(N(C)C)ccc21 ZINC000095442016 185366483 /nfs/dbraw/zinc/36/64/83/185366483.db2.gz XJXGYCYWESTFIE-UHFFFAOYSA-N 1 2 300.406 2.929 50 10 DFCALO Cc1c(C)c(=O)oc2c1ccc(O)c2C[NH2+]Cc1ccncc1 ZINC000005426610 181242497 /nfs/dbraw/zinc/24/24/97/181242497.db2.gz IKXCYBFZVOZHII-UHFFFAOYSA-N 1 2 310.353 2.800 50 10 DFCALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3sccc3C)S2)CC1 ZINC000019842286 182155627 /nfs/dbraw/zinc/15/56/27/182155627.db2.gz DTXOGCACOGWBPU-RAXLEYEMSA-N 1 2 321.471 2.664 50 10 DFCALO C[NH+](C)Cc1c(O)ccc(C(=O)COc2ccccc2F)c1O ZINC000019800024 182151774 /nfs/dbraw/zinc/15/17/74/182151774.db2.gz PPSPWGCPDBCUOV-UHFFFAOYSA-N 1 2 319.332 2.560 50 10 DFCALO Oc1c([C@H](c2cccnc2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000021486943 182274926 /nfs/dbraw/zinc/27/49/26/182274926.db2.gz ZMLUNXUXYYETHS-SFHVURJKSA-N 1 2 321.380 2.757 50 10 DFCALO CCSCCC(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069420232 425939971 /nfs/dbraw/zinc/93/99/71/425939971.db2.gz KMGWOUYCXPXUJX-UHFFFAOYSA-N 1 2 322.474 2.923 50 10 DFCALO CCN1C(=O)[C@@H]([C@H]2SC(C)=C(C)[N@@H+]2CC)SC1=S ZINC000004502232 181116147 /nfs/dbraw/zinc/11/61/47/181116147.db2.gz QMLULCPFFMJYPR-GXSJLCMTSA-N 1 2 302.490 2.881 50 10 DFCALO CCN1C(=O)[C@@H]([C@H]2SC(C)=C(C)[N@H+]2CC)SC1=S ZINC000004502232 181116149 /nfs/dbraw/zinc/11/61/49/181116149.db2.gz QMLULCPFFMJYPR-GXSJLCMTSA-N 1 2 302.490 2.881 50 10 DFCALO Cc1ccc2[nH+]c(CNC(=O)N(C)Cc3ccccc3O)cn2c1 ZINC000057221388 184030102 /nfs/dbraw/zinc/03/01/02/184030102.db2.gz OHDMNFNWOZABHU-UHFFFAOYSA-N 1 2 324.384 2.690 50 10 DFCALO COc1cccc(C[NH+]2CC(Oc3ccccc3OC)C2)c1O ZINC000065432049 184344388 /nfs/dbraw/zinc/34/43/88/184344388.db2.gz SKHCEULFVMUBCL-UHFFFAOYSA-N 1 2 315.369 2.673 50 10 DFCALO Cc1cc2[nH+]cn(C[C@@H](O)COc3ccc(N)cc3)c2cc1C ZINC000001052978 257254278 /nfs/dbraw/zinc/25/42/78/257254278.db2.gz BYGDSSDWYVOZAD-OAHLLOKOSA-N 1 2 311.385 2.675 50 10 DFCALO COc1ccc(N2CC[N@H+](Cc3nnc(C)s3)[C@H](C)C2)cc1 ZINC000670451171 544042713 /nfs/dbraw/zinc/04/27/13/544042713.db2.gz HFVOTRJAHQPRLG-GFCCVEGCSA-N 1 2 318.446 2.566 50 10 DFCALO COc1ccc(N2CC[N@@H+](Cc3nnc(C)s3)[C@H](C)C2)cc1 ZINC000670451171 544042717 /nfs/dbraw/zinc/04/27/17/544042717.db2.gz HFVOTRJAHQPRLG-GFCCVEGCSA-N 1 2 318.446 2.566 50 10 DFCALO CCO[C@@H](C)C(=O)N(C)C1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069463407 425941959 /nfs/dbraw/zinc/94/19/59/425941959.db2.gz LZXPXMFXBNWRTP-AWEZNQCLSA-N 1 2 320.433 2.547 50 10 DFCALO C/C=C/C=C/C(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069534435 425945080 /nfs/dbraw/zinc/94/50/80/425945080.db2.gz LANTVADAWOGRCQ-VNKDHWASSA-N 1 2 300.402 2.913 50 10 DFCALO COc1ccc2c(c1O)C[NH+]1Cc3c(O)c(OC)ccc3C2C1 ZINC000003847207 295277693 /nfs/dbraw/zinc/27/76/93/295277693.db2.gz LTAZCBIGUQFXHA-UHFFFAOYSA-N 1 2 313.353 2.576 50 10 DFCALO Oc1c([C@@H](c2ccccn2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019790355 182149232 /nfs/dbraw/zinc/14/92/32/182149232.db2.gz TWVUZMQFOHDXGV-SFHVURJKSA-N 1 2 321.380 2.757 50 10 DFCALO O=C(c1coc2ccc(O)c(C[NH+]3CCOCC3)c21)C1CC1 ZINC000020828205 182248023 /nfs/dbraw/zinc/24/80/23/182248023.db2.gz CGGGUMSLSJHQGT-UHFFFAOYSA-N 1 2 301.342 2.563 50 10 DFCALO CC[NH+]1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 ZINC000019361341 182118912 /nfs/dbraw/zinc/11/89/12/182118912.db2.gz WFYPLNKELDZOIN-UHFFFAOYSA-N 1 2 305.809 2.731 50 10 DFCALO CCN1CC[NH+](Cc2cc(Cl)c3cccnc3c2O)CC1 ZINC000019361341 182118914 /nfs/dbraw/zinc/11/89/14/182118914.db2.gz WFYPLNKELDZOIN-UHFFFAOYSA-N 1 2 305.809 2.731 50 10 DFCALO C[N@H+](Cc1nc(-c2ccncc2)no1)Cc1cc(F)ccc1O ZINC000067846750 425913909 /nfs/dbraw/zinc/91/39/09/425913909.db2.gz YFHQQPFLQVHUMZ-UHFFFAOYSA-N 1 2 314.320 2.608 50 10 DFCALO C[N@@H+](Cc1nc(-c2ccncc2)no1)Cc1cc(F)ccc1O ZINC000067846750 425913910 /nfs/dbraw/zinc/91/39/10/425913910.db2.gz YFHQQPFLQVHUMZ-UHFFFAOYSA-N 1 2 314.320 2.608 50 10 DFCALO CCN1C(=O)[C@H]([C@H]2SC(C)=C(C)[N@@H+]2CC)SC1=S ZINC000016157540 425784606 /nfs/dbraw/zinc/78/46/06/425784606.db2.gz QMLULCPFFMJYPR-MWLCHTKSSA-N 1 2 302.490 2.881 50 10 DFCALO CCN1C(=O)[C@H]([C@H]2SC(C)=C(C)[N@H+]2CC)SC1=S ZINC000016157540 425784609 /nfs/dbraw/zinc/78/46/09/425784609.db2.gz QMLULCPFFMJYPR-MWLCHTKSSA-N 1 2 302.490 2.881 50 10 DFCALO COc1ccc(N2CC[NH+](Cc3nc(C)c(C)o3)CC2)cc1 ZINC000071824645 425992345 /nfs/dbraw/zinc/99/23/45/425992345.db2.gz WWYMYBLHNOGKJW-UHFFFAOYSA-N 1 2 301.390 2.622 50 10 DFCALO C[NH+]1CCC(=C2c3[nH+]cc(C(=O)[O-])n3CCc3ccccc32)CC1 ZINC000077270676 426124984 /nfs/dbraw/zinc/12/49/84/426124984.db2.gz HGWYFQCFNPVJKM-UHFFFAOYSA-N 1 2 323.396 2.665 50 10 in-vitro DFCALO COc1ccc(N2CC[N@H+](Cc3ncccc3F)[C@@H](C)C2)cc1 ZINC000072165440 191064807 /nfs/dbraw/zinc/06/48/07/191064807.db2.gz YYJDSSGMVBKGDD-AWEZNQCLSA-N 1 2 315.392 2.940 50 10 DFCALO COc1ccc(N2CC[N@@H+](Cc3ncccc3F)[C@@H](C)C2)cc1 ZINC000072165440 191064810 /nfs/dbraw/zinc/06/48/10/191064810.db2.gz YYJDSSGMVBKGDD-AWEZNQCLSA-N 1 2 315.392 2.940 50 10 DFCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccccc3Cl)S2)CC1 ZINC000019947990 182169614 /nfs/dbraw/zinc/16/96/14/182169614.db2.gz NFKXRTDWRYUFFE-JLHYYAGUSA-N 1 2 321.833 2.558 50 10 DFCALO O=C1N=C(N2CCCCC2)S/C1=C/c1c[nH+]c2ccccn12 ZINC000071916336 426004189 /nfs/dbraw/zinc/00/41/89/426004189.db2.gz UULSTGAGQXYNCK-JLHYYAGUSA-N 1 2 312.398 2.791 50 10 DFCALO COCCN1CC[C@H]([NH2+]Cc2cc(Cl)cc(Cl)c2O)C1 ZINC000071886599 426000090 /nfs/dbraw/zinc/00/00/90/426000090.db2.gz WZFKIZOIEJTQIW-LBPRGKRZSA-N 1 2 319.232 2.509 50 10 DFCALO CCO[C@H](CC)C(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069592957 425948961 /nfs/dbraw/zinc/94/89/61/425948961.db2.gz NGXLFCKJFUGGCA-QGZVFWFLSA-N 1 2 320.433 2.595 50 10 DFCALO COc1ccc([NH+]2CCC(NC(=O)[C@@H](C)SC)CC2)cc1 ZINC000065479401 425902885 /nfs/dbraw/zinc/90/28/85/425902885.db2.gz OHRMRARUTNPUCK-GFCCVEGCSA-N 1 2 308.447 2.532 50 10 DFCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(Cl)cc3)S2)CC1 ZINC000019790600 425790855 /nfs/dbraw/zinc/79/08/55/425790855.db2.gz VVXXHGFEFVWBLH-RAXLEYEMSA-N 1 2 321.833 2.558 50 10 DFCALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCc3ccccc3C2)c1O ZINC000023280267 398423234 /nfs/dbraw/zinc/42/32/34/398423234.db2.gz SOFHCEHXYNXJJL-UHFFFAOYSA-N 1 2 314.341 2.867 50 10 DFCALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCc3ccccc3C2)c1O ZINC000023280267 398423236 /nfs/dbraw/zinc/42/32/36/398423236.db2.gz SOFHCEHXYNXJJL-UHFFFAOYSA-N 1 2 314.341 2.867 50 10 DFCALO COc1ccc([NH+]2CCC(NC(=O)NC3CCCC3)CC2)cc1 ZINC000065538700 425903028 /nfs/dbraw/zinc/90/30/28/425903028.db2.gz OTWUGCOLIFUMNQ-UHFFFAOYSA-N 1 2 317.433 2.906 50 10 DFCALO CCOC(=O)N1CC[NH+](C/C=C/c2ccc(N(C)C)cc2)CC1 ZINC000019632607 331580556 /nfs/dbraw/zinc/58/05/56/331580556.db2.gz FCEGCDYOMXLDAD-AATRIKPKSA-N 1 2 317.433 2.540 50 10 DFCALO COc1ccc(N(C)Cc2ccc(-n3cc[nH+]c3)nc2)c(OC)c1 ZINC000095434287 185364316 /nfs/dbraw/zinc/36/43/16/185364316.db2.gz FXSZRXUKXFABGH-UHFFFAOYSA-N 1 2 324.384 2.921 50 10 DFCALO CCN(CC)C(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069896029 398588672 /nfs/dbraw/zinc/58/86/72/398588672.db2.gz LFVNVMKZGYKHLI-UHFFFAOYSA-N 1 2 305.422 2.715 50 10 DFCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccccc3Cl)S2)CC1 ZINC000019771136 182145095 /nfs/dbraw/zinc/14/50/95/182145095.db2.gz NFKXRTDWRYUFFE-RAXLEYEMSA-N 1 2 321.833 2.558 50 10 DFCALO O=[N+]([O-])c1ccc(O)c(C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000004980929 425620466 /nfs/dbraw/zinc/62/04/66/425620466.db2.gz XYBTZCVNDVMXMP-UHFFFAOYSA-N 1 2 313.357 2.623 50 10 DFCALO Oc1c([C@H](c2ccncc2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019791693 425789773 /nfs/dbraw/zinc/78/97/73/425789773.db2.gz CJXASVZSHGHDRG-SFHVURJKSA-N 1 2 321.380 2.757 50 10 DFCALO Oc1c([C@H](c2ccccn2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019790354 182149252 /nfs/dbraw/zinc/14/92/52/182149252.db2.gz TWVUZMQFOHDXGV-GOSISDBHSA-N 1 2 321.380 2.757 50 10 DFCALO Cn1ncc2c1nc[nH+]c2NCc1ccc(N2CCCCC2)cc1 ZINC000065201366 399239026 /nfs/dbraw/zinc/23/90/26/399239026.db2.gz ZUCNRYALGGXJAE-UHFFFAOYSA-N 1 2 322.416 2.966 50 10 DFCALO CC[N@@H+]1CCc2ncnc(N3CCc4cc(OC)ccc43)c2C1 ZINC000065552731 184364696 /nfs/dbraw/zinc/36/46/96/184364696.db2.gz HHIHGTODSGCQKC-UHFFFAOYSA-N 1 2 310.401 2.557 50 10 DFCALO CC[N@H+]1CCc2ncnc(N3CCc4cc(OC)ccc43)c2C1 ZINC000065552731 184364699 /nfs/dbraw/zinc/36/46/99/184364699.db2.gz HHIHGTODSGCQKC-UHFFFAOYSA-N 1 2 310.401 2.557 50 10 DFCALO CCCN(Cc1ccccc1O)C(=O)NCCCn1cc[nH+]c1 ZINC000065501415 184355261 /nfs/dbraw/zinc/35/52/61/184355261.db2.gz UEXJYMJLYNBVOC-UHFFFAOYSA-N 1 2 316.405 2.601 50 10 DFCALO CN1C(=O)/C(=C/c2ccc(-n3cc[nH+]c3)cc2)SC1=S ZINC000096935929 426441048 /nfs/dbraw/zinc/44/10/48/426441048.db2.gz USFIWEVOOZTJTA-WQLSENKSSA-N 1 2 301.396 2.703 50 10 DFCALO CCN1C(=O)[C@@H]([C@@H]2SC(C)=C(C)[N@@H+]2CC)SC1=S ZINC000004502228 181116639 /nfs/dbraw/zinc/11/66/39/181116639.db2.gz QMLULCPFFMJYPR-ONGXEEELSA-N 1 2 302.490 2.881 50 10 DFCALO CCN1C(=O)[C@@H]([C@@H]2SC(C)=C(C)[N@H+]2CC)SC1=S ZINC000004502228 181116643 /nfs/dbraw/zinc/11/66/43/181116643.db2.gz QMLULCPFFMJYPR-ONGXEEELSA-N 1 2 302.490 2.881 50 10 DFCALO COCCC[NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000006755705 181383878 /nfs/dbraw/zinc/38/38/78/181383878.db2.gz APIXQEGGSLWJLR-UHFFFAOYSA-N 1 2 317.385 2.504 50 10 DFCALO CCO[C@H](C)C(=O)N(C)C1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069463410 184517372 /nfs/dbraw/zinc/51/73/72/184517372.db2.gz LZXPXMFXBNWRTP-CQSZACIVSA-N 1 2 320.433 2.547 50 10 DFCALO Oc1c(Cl)cc(Cl)cc1C[NH2+]CCCN1CCOCC1 ZINC000021519793 425793813 /nfs/dbraw/zinc/79/38/13/425793813.db2.gz QSWXTRDIGYKWPL-UHFFFAOYSA-N 1 2 319.232 2.511 50 10 DFCALO CN1C(=O)/C(=C\c2ccc(-n3cc[nH+]c3)cc2)SC1=S ZINC000012539473 277005808 /nfs/dbraw/zinc/00/58/08/277005808.db2.gz USFIWEVOOZTJTA-XYOKQWHBSA-N 1 2 301.396 2.703 50 10 DFCALO COc1ccc(-c2ccc(C(=S)N3CC[NH+](C)CC3)o2)cc1 ZINC000004724016 181142155 /nfs/dbraw/zinc/14/21/55/181142155.db2.gz DIOUECJINMLUDH-UHFFFAOYSA-N 1 2 316.426 2.878 50 10 DFCALO CCN1C(=O)[C@H]([C@@H]2SC(C)=C(C)[N@@H+]2CC)SC1=S ZINC000016157541 425785207 /nfs/dbraw/zinc/78/52/07/425785207.db2.gz QMLULCPFFMJYPR-KOLCDFICSA-N 1 2 302.490 2.881 50 10 DFCALO CCN1C(=O)[C@H]([C@@H]2SC(C)=C(C)[N@H+]2CC)SC1=S ZINC000016157541 425785211 /nfs/dbraw/zinc/78/52/11/425785211.db2.gz QMLULCPFFMJYPR-KOLCDFICSA-N 1 2 302.490 2.881 50 10 DFCALO CC12CN3CC(C)(C[NH+](C1)C3c1ccc3ccccc3c1O)C2=O ZINC000019312805 425790830 /nfs/dbraw/zinc/79/08/30/425790830.db2.gz KNHDMPKNOKJANK-UHFFFAOYSA-N 1 2 322.408 2.771 50 10 DFCALO COc1ccccc1CC(=O)c1ccc(O)c(C[NH+](C)C)c1O ZINC000023135288 182350197 /nfs/dbraw/zinc/35/01/97/182350197.db2.gz MTXUQLQYLIFWEC-UHFFFAOYSA-N 1 2 315.369 2.593 50 10 DFCALO CN(C)c1ccc(CN(c2[nH+]cnc3c2cnn3C)C2CC2)cc1 ZINC000065417337 184341164 /nfs/dbraw/zinc/34/11/64/184341164.db2.gz UQZOHDZCISEBRN-UHFFFAOYSA-N 1 2 322.416 2.598 50 10 DFCALO COc1ccc([NH+]2CCC(NC(=O)[C@H](C)SC)CC2)cc1 ZINC000065479398 425903059 /nfs/dbraw/zinc/90/30/59/425903059.db2.gz OHRMRARUTNPUCK-LBPRGKRZSA-N 1 2 308.447 2.532 50 10 DFCALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(C)cc3)S2)CC1 ZINC000019842445 182156066 /nfs/dbraw/zinc/15/60/66/182156066.db2.gz YFRTUEOFVNEUII-QINSGFPZSA-N 1 2 315.442 2.603 50 10 DFCALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+](C)C)c2O)cc1 ZINC000023135285 182350078 /nfs/dbraw/zinc/35/00/78/182350078.db2.gz WATLLIWGFHSWCF-UHFFFAOYSA-N 1 2 315.369 2.593 50 10 DFCALO COc1ccc(N2CC[NH+](Cc3cc(C4CC4)n[nH]3)CC2)cc1 ZINC000020660988 425794991 /nfs/dbraw/zinc/79/49/91/425794991.db2.gz TXNMPQMIXHYEEC-UHFFFAOYSA-N 1 2 312.417 2.618 50 10 DFCALO CC12CN3CC(C)(C[NH+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019318859 425790414 /nfs/dbraw/zinc/79/04/14/425790414.db2.gz OFALMIUEAUUQFY-UHFFFAOYSA-N 1 2 322.408 2.771 50 10 DFCALO Cc1[nH]ncc1C[NH2+]Cc1ccc(N2CCSCC2)cc1 ZINC000065512552 399244412 /nfs/dbraw/zinc/24/44/12/399244412.db2.gz QXDVVSBFLVXLFV-UHFFFAOYSA-N 1 2 302.447 2.561 50 10 DFCALO CCc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCSCC1 ZINC000334161209 257262858 /nfs/dbraw/zinc/26/28/58/257262858.db2.gz WJKPOVVUHNCPTF-UHFFFAOYSA-N 1 2 305.399 2.610 50 10 DFCALO COc1ccc(N2CCN(c3cn[nH+]c4ccccc43)CC2)cc1 ZINC000041122897 134723544 /nfs/dbraw/zinc/72/35/44/134723544.db2.gz QGQQSTNKMGWQDE-UHFFFAOYSA-N 1 2 320.396 2.965 50 10 DFCALO COc1ccc(N2CC[N@H+](Cc3nnc(C)s3)[C@@H](C)C2)cc1 ZINC000670451172 544042874 /nfs/dbraw/zinc/04/28/74/544042874.db2.gz HFVOTRJAHQPRLG-LBPRGKRZSA-N 1 2 318.446 2.566 50 10 DFCALO COc1ccc(N2CC[N@@H+](Cc3nnc(C)s3)[C@@H](C)C2)cc1 ZINC000670451172 544042876 /nfs/dbraw/zinc/04/28/76/544042876.db2.gz HFVOTRJAHQPRLG-LBPRGKRZSA-N 1 2 318.446 2.566 50 10 DFCALO COc1ccc([NH+]2CCC(NC(=O)NCC(C)C)CC2)cc1 ZINC000065552690 425902962 /nfs/dbraw/zinc/90/29/62/425902962.db2.gz KODZAEZFMTWHQM-UHFFFAOYSA-N 1 2 305.422 2.619 50 10 DFCALO CCc1noc(C[N@H+](C)Cc2cc(C(C)(C)C)cc(O)c2O)n1 ZINC000152489121 426344602 /nfs/dbraw/zinc/34/46/02/426344602.db2.gz IMLDHYBSEBEPEL-UHFFFAOYSA-N 1 2 319.405 2.973 50 10 DFCALO CCc1noc(C[N@@H+](C)Cc2cc(C(C)(C)C)cc(O)c2O)n1 ZINC000152489121 426344605 /nfs/dbraw/zinc/34/46/05/426344605.db2.gz IMLDHYBSEBEPEL-UHFFFAOYSA-N 1 2 319.405 2.973 50 10 DFCALO COc1ccc(N2CCN(c3cc[nH+]cc3F)[C@H](C)C2)cc1 ZINC000095360908 426368601 /nfs/dbraw/zinc/36/86/01/426368601.db2.gz ZYRXTBAXNSEYAC-CYBMUJFWSA-N 1 2 301.365 2.944 50 10 DFCALO Nc1[nH+]cnc(NCCCSc2nccs2)c1Cl ZINC000225479073 426603599 /nfs/dbraw/zinc/60/35/99/426603599.db2.gz SFCWWRHNZLEYCX-UHFFFAOYSA-N 1 2 301.828 2.763 50 10 DFCALO Nc1nc[nH+]c(NCCCSc2nccs2)c1Cl ZINC000225479073 426603600 /nfs/dbraw/zinc/60/36/00/426603600.db2.gz SFCWWRHNZLEYCX-UHFFFAOYSA-N 1 2 301.828 2.763 50 10 DFCALO Cc1cc2[nH+]cn(C[C@H](O)COc3ccc(N)cc3)c2cc1C ZINC000001052977 257254205 /nfs/dbraw/zinc/25/42/05/257254205.db2.gz BYGDSSDWYVOZAD-HNNXBMFYSA-N 1 2 311.385 2.675 50 10 DFCALO CCCSCC(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069844408 425960591 /nfs/dbraw/zinc/96/05/91/425960591.db2.gz CMGIWHGEMRUTAO-UHFFFAOYSA-N 1 2 322.474 2.923 50 10 DFCALO C[NH+](C)Cc1c(O)ccc(C(=O)COc2ccc(F)cc2)c1O ZINC000019902476 182162639 /nfs/dbraw/zinc/16/26/39/182162639.db2.gz LGAGSAWSLPYUFW-UHFFFAOYSA-N 1 2 319.332 2.560 50 10 DFCALO COCOc1ccc(N2CCN(c3ccc([NH3+])cc3)CC2)cc1 ZINC000065743253 425903348 /nfs/dbraw/zinc/90/33/48/425903348.db2.gz IFIVKZYOBGPWTH-UHFFFAOYSA-N 1 2 313.401 2.578 50 10 in-vitro DFCALO COc1ccc(N2CC[NH+](Cc3cn4ccccc4n3)CC2)cc1 ZINC000006700505 425627545 /nfs/dbraw/zinc/62/75/45/425627545.db2.gz OYXBGLSOJCENNZ-UHFFFAOYSA-N 1 2 322.412 2.665 50 10 DFCALO O=C1N=C(N2CCCCC2)S/C1=C\c1c[nH+]c2ccccn12 ZINC000096297568 426412499 /nfs/dbraw/zinc/41/24/99/426412499.db2.gz UULSTGAGQXYNCK-RAXLEYEMSA-N 1 2 312.398 2.791 50 10 DFCALO CCOC(=O)c1sc2nc3c(cc2c1N)C[N@H+](C(C)C)CC3 ZINC000004648821 181131513 /nfs/dbraw/zinc/13/15/13/181131513.db2.gz TXSADFVRKBXUEX-UHFFFAOYSA-N 1 2 319.430 2.822 50 10 DFCALO CCOC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](C(C)C)CC3 ZINC000004648821 181131515 /nfs/dbraw/zinc/13/15/15/181131515.db2.gz TXSADFVRKBXUEX-UHFFFAOYSA-N 1 2 319.430 2.822 50 10 DFCALO COc1ccc(N2CC[N@H+](Cc3ncccc3F)[C@H](C)C2)cc1 ZINC000072165439 286325562 /nfs/dbraw/zinc/32/55/62/286325562.db2.gz YYJDSSGMVBKGDD-CQSZACIVSA-N 1 2 315.392 2.940 50 10 DFCALO COc1ccc(N2CC[N@@H+](Cc3ncccc3F)[C@H](C)C2)cc1 ZINC000072165439 286325563 /nfs/dbraw/zinc/32/55/63/286325563.db2.gz YYJDSSGMVBKGDD-CQSZACIVSA-N 1 2 315.392 2.940 50 10 DFCALO COc1ccc([NH+]2CCC(NC(=O)NCC3CCC3)CC2)cc1 ZINC000065603934 425902809 /nfs/dbraw/zinc/90/28/09/425902809.db2.gz YYCUXZLIAYCQMY-UHFFFAOYSA-N 1 2 317.433 2.763 50 10 DFCALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc(C)c3)S2)CC1 ZINC000013547694 425755679 /nfs/dbraw/zinc/75/56/79/425755679.db2.gz NYTMUMUSJYBFLN-QINSGFPZSA-N 1 2 315.442 2.603 50 10 DFCALO Oc1c([C@@H](c2cccnc2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000021486944 182275315 /nfs/dbraw/zinc/27/53/15/182275315.db2.gz ZMLUNXUXYYETHS-GOSISDBHSA-N 1 2 321.380 2.757 50 10 DFCALO Oc1c([C@@H](c2ccncc2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019791694 425789230 /nfs/dbraw/zinc/78/92/30/425789230.db2.gz CJXASVZSHGHDRG-GOSISDBHSA-N 1 2 321.380 2.757 50 10 DFCALO Cc1c2cccc(C)c2n(C)c1C(=O)N(C)CCn1cc[nH+]c1 ZINC000584901227 398430828 /nfs/dbraw/zinc/43/08/28/398430828.db2.gz WGIMFLLNELCSGL-UHFFFAOYSA-N 1 2 310.401 2.764 50 10 DFCALO CCO[C@@H](CC)C(=O)NC1CC[NH+](c2ccc(OC)cc2)CC1 ZINC000069592953 184819878 /nfs/dbraw/zinc/81/98/78/184819878.db2.gz NGXLFCKJFUGGCA-KRWDZBQOSA-N 1 2 320.433 2.595 50 10 DFCALO COc1ccc(N2CCN(c3cc[nH+]cc3F)[C@@H](C)C2)cc1 ZINC000095360909 426367628 /nfs/dbraw/zinc/36/76/28/426367628.db2.gz ZYRXTBAXNSEYAC-ZDUSSCGKSA-N 1 2 301.365 2.944 50 10 DFCALO