smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)NC(=O)N(CCC[N@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)C1=O ZINC000160753718 408520986 /nfs/dbraw/zinc/52/09/86/408520986.db2.gz OQEDEOFGBIMCOI-DYVFJYSZSA-N 1 1 323.437 1.334 10 70 DDIEMO CC[N@H+]1CCC[C@H](NS(=O)(=O)Cc2c(F)cccc2F)C1 ZINC000161100815 408559705 /nfs/dbraw/zinc/55/97/05/408559705.db2.gz FLFXVHDWGKQREN-NSHDSACASA-N 1 1 318.389 1.869 10 70 DDIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](Cc2cccc(C(N)=O)c2)C1 ZINC000161271823 500759116 /nfs/dbraw/zinc/75/91/16/500759116.db2.gz DWYUXHVYGNXDBD-OAHLLOKOSA-N 1 1 313.405 1.777 10 70 DDIEMO CN(CC(F)(F)F)C(=O)C[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160812279 282373491 /nfs/dbraw/zinc/37/34/91/282373491.db2.gz BHRXIELBWJIRHE-YPMHNXCESA-N 1 1 308.344 1.634 10 70 DDIEMO CN(CC(F)(F)F)C(=O)C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160812279 282373492 /nfs/dbraw/zinc/37/34/92/282373492.db2.gz BHRXIELBWJIRHE-YPMHNXCESA-N 1 1 308.344 1.634 10 70 DDIEMO CC[C@H]1CN([C@H](C(=O)OC)c2cccnc2)CC[N@H+]1CCOC ZINC000159925997 408443988 /nfs/dbraw/zinc/44/39/88/408443988.db2.gz AVKGCEKENVNIAA-HOTGVXAUSA-N 1 1 321.421 1.338 10 70 DDIEMO COCCN(CC[N@@H+](C)Cc1ccc(F)cc1)[C@H](C)C(N)=O ZINC000159508969 408414644 /nfs/dbraw/zinc/41/46/44/408414644.db2.gz FLSKALPEXGXOMJ-CYBMUJFWSA-N 1 1 311.401 1.080 10 70 DDIEMO CC(C)[N@@H+]1C[C@H](NC(=O)c2cnc3ccccc3c2O)[C@@H](C)C1 ZINC000161229284 408576093 /nfs/dbraw/zinc/57/60/93/408576093.db2.gz IBTLBAIARPODAV-LRDDRELGSA-N 1 1 313.401 1.987 10 70 DDIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2ncn(-c3ccccc3)n2)C1 ZINC000159737938 186138404 /nfs/dbraw/zinc/13/84/04/186138404.db2.gz QHJJCHXASPLJJZ-HIFRSBDPSA-N 1 1 313.405 1.726 10 70 DDIEMO O=C(N[C@@H]1CCO[C@H](C2CC2)C1)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000160631454 408504902 /nfs/dbraw/zinc/50/49/02/408504902.db2.gz MXZGDGSBYSBGOU-OAGGEKHMSA-N 1 1 307.438 1.824 10 70 DDIEMO CC[NH+]1CCN(C(=O)N[C@H]2CCc3nc(C(C)C)nn3C2)CC1 ZINC000161433016 408603123 /nfs/dbraw/zinc/60/31/23/408603123.db2.gz WIVHZEQGJZJAMH-ZDUSSCGKSA-N 1 1 320.441 1.063 10 70 DDIEMO C[N@H+]1CCC[C@H](CNC(=O)N2CCC(Cn3cccn3)CC2)C1 ZINC000159449674 408407907 /nfs/dbraw/zinc/40/79/07/408407907.db2.gz FWLXHDOITQBFHB-MRXNPFEDSA-N 1 1 319.453 1.647 10 70 DDIEMO Cc1nn(C)c(C)c1CNC(=O)NC[C@H]1CCC[N@@H+]1CC(C)C ZINC000159623107 408422941 /nfs/dbraw/zinc/42/29/41/408422941.db2.gz LPIFLHVVOHFBNW-OAHLLOKOSA-N 1 1 321.469 1.957 10 70 DDIEMO O=C1[C@H]([N@H+]2CC[C@@]3(O)CCCC[C@H]3C2)CCN1CC(F)(F)F ZINC000161094407 408558341 /nfs/dbraw/zinc/55/83/41/408558341.db2.gz QHOWAJDFKSIFFP-SCRDCRAPSA-N 1 1 320.355 1.777 10 70 DDIEMO O=C1[C@H]([N@@H+]2CC[C@@]3(O)CCCC[C@H]3C2)CCN1CC(F)(F)F ZINC000161094407 408558345 /nfs/dbraw/zinc/55/83/45/408558345.db2.gz QHOWAJDFKSIFFP-SCRDCRAPSA-N 1 1 320.355 1.777 10 70 DDIEMO COC(=O)C(C)(C)CNC(=O)NC[C@H]1CCC[N@H+]1CC(C)C ZINC000160209821 408462341 /nfs/dbraw/zinc/46/23/41/408462341.db2.gz VRLMOVFILOJWGY-CYBMUJFWSA-N 1 1 313.442 1.605 10 70 DDIEMO CCc1noc(C)c1NC(=O)C(=O)N(C)C[C@H]1CCC[N@@H+]1CC ZINC000160896962 408536296 /nfs/dbraw/zinc/53/62/96/408536296.db2.gz IOIGCGZFXXVZJU-GFCCVEGCSA-N 1 1 322.409 1.427 10 70 DDIEMO CCOC(=O)NCCCC(=O)N1CCC[C@H]1Cn1cc[nH+]c1C ZINC000161361192 408595324 /nfs/dbraw/zinc/59/53/24/408595324.db2.gz MDNPBKGNWONDLE-AWEZNQCLSA-N 1 1 322.409 1.709 10 70 DDIEMO CN(CC[N@H+]1CC[C@H](N2CCOCC2)C1)Cc1ccc(F)cc1 ZINC000159825789 408437356 /nfs/dbraw/zinc/43/73/56/408437356.db2.gz WISDTIUUQJLQAW-SFHVURJKSA-N 1 1 321.440 1.664 10 70 DDIEMO C[N@H+](CCN1CC[C@H](N2CCOCC2)C1)Cc1ccc(F)cc1 ZINC000159825789 408437360 /nfs/dbraw/zinc/43/73/60/408437360.db2.gz WISDTIUUQJLQAW-SFHVURJKSA-N 1 1 321.440 1.664 10 70 DDIEMO C[N@@H+](CCN1CC[C@H](N2CCOCC2)C1)Cc1ccc(F)cc1 ZINC000159825789 408437366 /nfs/dbraw/zinc/43/73/66/408437366.db2.gz WISDTIUUQJLQAW-SFHVURJKSA-N 1 1 321.440 1.664 10 70 DDIEMO CC(C)S(=O)(=O)CCC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160721691 408517752 /nfs/dbraw/zinc/51/77/52/408517752.db2.gz CPKFZCVXPDVKHD-CABCVRRESA-N 1 1 303.468 1.827 10 70 DDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)CNC(=O)c1ccccc1 ZINC000160573591 408497411 /nfs/dbraw/zinc/49/74/11/408497411.db2.gz QQULENZFKBCSBC-MRXNPFEDSA-N 1 1 317.433 1.653 10 70 DDIEMO CN(CC[N@@H+](C)C1(C(N)=O)CCCC1)Cc1ccc(F)cc1 ZINC000161050933 408555093 /nfs/dbraw/zinc/55/50/93/408555093.db2.gz LLFRUEJMINWUQR-UHFFFAOYSA-N 1 1 307.413 1.987 10 70 DDIEMO CN(CC[N@H+](C)Cc1ccc(F)cc1)C1(C(N)=O)CCCC1 ZINC000161050933 408555098 /nfs/dbraw/zinc/55/50/98/408555098.db2.gz LLFRUEJMINWUQR-UHFFFAOYSA-N 1 1 307.413 1.987 10 70 DDIEMO CN(CC[N@@H+](C)Cc1ccc(F)cc1)C1(C(N)=O)CCCC1 ZINC000161050933 408555103 /nfs/dbraw/zinc/55/51/03/408555103.db2.gz LLFRUEJMINWUQR-UHFFFAOYSA-N 1 1 307.413 1.987 10 70 DDIEMO CN(C(=O)C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2C1)c1nccs1 ZINC000160508304 408488832 /nfs/dbraw/zinc/48/88/32/408488832.db2.gz BCYHNPSLCWSRPR-IUODEOHRSA-N 1 1 309.435 1.733 10 70 DDIEMO CN(C(=O)C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1)c1nccs1 ZINC000160508304 408488835 /nfs/dbraw/zinc/48/88/35/408488835.db2.gz BCYHNPSLCWSRPR-IUODEOHRSA-N 1 1 309.435 1.733 10 70 DDIEMO CC[C@@H]1CN(Cc2nsc(N(C)C)n2)CC[N@H+]1CCOC ZINC000159926475 408442663 /nfs/dbraw/zinc/44/26/63/408442663.db2.gz VSYYEXAIJSPPHP-GFCCVEGCSA-N 1 1 313.471 1.147 10 70 DDIEMO Cc1cccc(NC[C@@H]2CC[N@@H+](CCN3C(=O)CCC3=O)C2)n1 ZINC000160912087 408539047 /nfs/dbraw/zinc/53/90/47/408539047.db2.gz OFSGZRIGPGWWCC-AWEZNQCLSA-N 1 1 316.405 1.273 10 70 DDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNS(=O)(=O)CC[C@@H]1CCCO1 ZINC000160291452 539219712 /nfs/dbraw/zinc/21/97/12/539219712.db2.gz HHMVUXXGHYSSHW-CABCVRRESA-N 1 1 318.483 1.595 10 70 DDIEMO Cc1oc2nc[nH]c(=O)c2c1C(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000161248969 539220907 /nfs/dbraw/zinc/22/09/07/539220907.db2.gz ZXOIFBJCTNATQU-GXSJLCMTSA-N 1 1 318.377 1.283 10 70 DDIEMO CC[C@H]1CN(Cc2cnc3ccccn23)CC[N@H+]1CCOC ZINC000159952440 162149034 /nfs/dbraw/zinc/14/90/34/162149034.db2.gz VYGNEAIAYASWDG-HNNXBMFYSA-N 1 1 302.422 1.877 10 70 DDIEMO CN(CC(F)(F)F)C(=O)C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160812149 408525918 /nfs/dbraw/zinc/52/59/18/408525918.db2.gz BHRXIELBWJIRHE-DGCLKSJQSA-N 1 1 308.344 1.634 10 70 DDIEMO CN(CC(F)(F)F)C(=O)C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160812149 408525925 /nfs/dbraw/zinc/52/59/25/408525925.db2.gz BHRXIELBWJIRHE-DGCLKSJQSA-N 1 1 308.344 1.634 10 70 DDIEMO CCn1cnnc1[C@H]1CCC[N@@H+](Cc2ccc(C(N)=O)cc2)C1 ZINC000161292016 408585437 /nfs/dbraw/zinc/58/54/37/408585437.db2.gz VIGRSFUKLZYSNI-HNNXBMFYSA-N 1 1 313.405 1.777 10 70 DDIEMO CC(C)C(=O)NCCN(C)CC[N@@H+](C)Cc1ccc(F)cc1 ZINC000161355219 408592588 /nfs/dbraw/zinc/59/25/88/408592588.db2.gz RHBWBRUCPAFXHV-UHFFFAOYSA-N 1 1 309.429 1.962 10 70 DDIEMO CC(C)C(=O)NCC[N@H+](C)CCN(C)Cc1ccc(F)cc1 ZINC000161355219 408592594 /nfs/dbraw/zinc/59/25/94/408592594.db2.gz RHBWBRUCPAFXHV-UHFFFAOYSA-N 1 1 309.429 1.962 10 70 DDIEMO CC(C)C(=O)NCC[N@@H+](C)CCN(C)Cc1ccc(F)cc1 ZINC000161355219 408592600 /nfs/dbraw/zinc/59/26/00/408592600.db2.gz RHBWBRUCPAFXHV-UHFFFAOYSA-N 1 1 309.429 1.962 10 70 DDIEMO CCC(=O)N1CC[C@H](NC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)C1 ZINC000160490251 408490029 /nfs/dbraw/zinc/49/00/29/408490029.db2.gz XRYGKCDKRUKVEN-LSDHHAIUSA-N 1 1 324.469 1.417 10 70 DDIEMO O=C(CC[N@@H+]1CCCn2nc(CO)cc2C1)Nc1cccnc1 ZINC000217875154 407509863 /nfs/dbraw/zinc/50/98/63/407509863.db2.gz FWIGMGUHYBMPGR-UHFFFAOYSA-N 1 1 315.377 1.005 10 70 DDIEMO CC[C@@H]1CN([C@H](C(=O)OC)c2cccnc2)CC[N@H+]1C[C@@H](C)O ZINC000159912962 408443912 /nfs/dbraw/zinc/44/39/12/408443912.db2.gz VEMTZKBSEWYESA-BMFZPTHFSA-N 1 1 321.421 1.073 10 70 DDIEMO CC(C)OC(=O)CCCNC(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C ZINC000160079562 408454081 /nfs/dbraw/zinc/45/40/81/408454081.db2.gz HQMIARZRCPNMAN-ZIAGYGMSSA-N 1 1 311.426 1.596 10 70 DDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)[C@H](C)NC(=O)c1ccoc1 ZINC000160501750 408489503 /nfs/dbraw/zinc/48/95/03/408489503.db2.gz DVZMJYIPJGBRMS-DZGCQCFKSA-N 1 1 321.421 1.635 10 70 DDIEMO CCn1cnnc1[C@H]1CCC[N@@H+]([C@@H](C)C(=O)NCCCOC)C1 ZINC000161278970 408581796 /nfs/dbraw/zinc/58/17/96/408581796.db2.gz BFHAZFBIHGZWSR-KBPBESRZSA-N 1 1 323.441 1.019 10 70 DDIEMO CCn1cnnc1[C@H]1CCC[N@H+]([C@@H](C)C(=O)NCCCOC)C1 ZINC000161278970 408581802 /nfs/dbraw/zinc/58/18/02/408581802.db2.gz BFHAZFBIHGZWSR-KBPBESRZSA-N 1 1 323.441 1.019 10 70 DDIEMO CC(C)OC(=O)CCCNC(=O)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000160217574 408463633 /nfs/dbraw/zinc/46/36/33/408463633.db2.gz KTPZOYHHPJZXCH-AWEZNQCLSA-N 1 1 311.426 1.598 10 70 DDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)N[C@@H]1CCCn2ncnc21 ZINC000159540534 408416779 /nfs/dbraw/zinc/41/67/79/408416779.db2.gz CAUHBNQPQQWWIP-ZIAGYGMSSA-N 1 1 320.441 1.533 10 70 DDIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)C(=O)NCc2ccc(F)cc2)C1 ZINC000161132703 408564532 /nfs/dbraw/zinc/56/45/32/408564532.db2.gz WTCHLAFHWCISAH-DOMZBBRYSA-N 1 1 321.396 1.287 10 70 DDIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](Cc2ccc(C(N)=O)cc2)C1 ZINC000161291893 408584374 /nfs/dbraw/zinc/58/43/74/408584374.db2.gz VIGRSFUKLZYSNI-OAHLLOKOSA-N 1 1 313.405 1.777 10 70 DDIEMO CCc1noc(C)c1NC(=O)C(=O)N(C)C[C@@H]1CCC[N@@H+]1CC ZINC000160896842 408536600 /nfs/dbraw/zinc/53/66/00/408536600.db2.gz IOIGCGZFXXVZJU-LBPRGKRZSA-N 1 1 322.409 1.427 10 70 DDIEMO CC[C@@H]1CN(Cc2cnc3ccccn23)CC[N@H+]1CCOC ZINC000159952309 162148833 /nfs/dbraw/zinc/14/88/33/162148833.db2.gz VYGNEAIAYASWDG-OAHLLOKOSA-N 1 1 302.422 1.877 10 70 DDIEMO CCC(=O)N1CC[C@@H](NC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)C1 ZINC000160490361 408489957 /nfs/dbraw/zinc/48/99/57/408489957.db2.gz XRYGKCDKRUKVEN-HUUCEWRRSA-N 1 1 324.469 1.417 10 70 DDIEMO CCn1cnnc1[C@H]1CCC[N@@H+](Cc2cccc(C(N)=O)c2)C1 ZINC000161271943 408580603 /nfs/dbraw/zinc/58/06/03/408580603.db2.gz DWYUXHVYGNXDBD-HNNXBMFYSA-N 1 1 313.405 1.777 10 70 DDIEMO CC[C@@H]1CN([C@H](C(=O)OC)c2cccnc2)CC[N@H+]1CCOC ZINC000159925875 408443187 /nfs/dbraw/zinc/44/31/87/408443187.db2.gz AVKGCEKENVNIAA-CVEARBPZSA-N 1 1 321.421 1.338 10 70 DDIEMO CCNC(=O)NC1(C(=O)N[C@@H]2C[N@H+](C(C)C)C[C@@H]2C)CCCC1 ZINC000161273376 408581888 /nfs/dbraw/zinc/58/18/88/408581888.db2.gz ZMZSATOQMOKZEW-UONOGXRCSA-N 1 1 324.469 1.463 10 70 DDIEMO Cc1noc([C@@H]2COCCN2CCCCn2cc[nH+]c2C)n1 ZINC000160821079 408526754 /nfs/dbraw/zinc/52/67/54/408526754.db2.gz YNUQKUIAGMTMGI-AWEZNQCLSA-N 1 1 305.382 1.737 10 70 DDIEMO CCC[C@@H]1C(=O)NCCN1CC[N@@H+](C)Cc1ccc(F)cc1 ZINC000161307179 408583625 /nfs/dbraw/zinc/58/36/25/408583625.db2.gz FMUILYQVPZOQJN-MRXNPFEDSA-N 1 1 307.413 1.858 10 70 DDIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](CCn2c(C)csc2=O)C1 ZINC000161303552 408583828 /nfs/dbraw/zinc/58/38/28/408583828.db2.gz LTNGOPDWUGFNPY-CYBMUJFWSA-N 1 1 321.450 1.709 10 70 DDIEMO CC(C)[N@@H+]1C[C@H](NC(=O)c2ccnc(-n3ccnc3)c2)[C@@H](C)C1 ZINC000161210247 408574536 /nfs/dbraw/zinc/57/45/36/408574536.db2.gz QWXFWPUQFNHPQX-ZFWWWQNUSA-N 1 1 313.405 1.726 10 70 DDIEMO Cc1nc(SCCC(=O)N[C@@H]2C[N@@H+](C(C)C)C[C@@H]2C)n[nH]1 ZINC000161374340 408595551 /nfs/dbraw/zinc/59/55/51/408595551.db2.gz UIBQICAKIFGPQV-CMPLNLGQSA-N 1 1 311.455 1.440 10 70 DDIEMO Cc1nnc(SCCC(=O)N[C@@H]2C[N@H+](C(C)C)C[C@@H]2C)[nH]1 ZINC000161374340 408595556 /nfs/dbraw/zinc/59/55/56/408595556.db2.gz UIBQICAKIFGPQV-CMPLNLGQSA-N 1 1 311.455 1.440 10 70 DDIEMO Cc1nnc(SCCC(=O)N[C@@H]2C[N@@H+](C(C)C)C[C@@H]2C)[nH]1 ZINC000161374340 408595562 /nfs/dbraw/zinc/59/55/62/408595562.db2.gz UIBQICAKIFGPQV-CMPLNLGQSA-N 1 1 311.455 1.440 10 70 DDIEMO Cn1cnc2cc(C(=O)NCC[N@@H+](C)C3CCCC3)cnc21 ZINC000159804175 408435033 /nfs/dbraw/zinc/43/50/33/408435033.db2.gz KRFUFCLQXIZRAX-UHFFFAOYSA-N 1 1 301.394 1.573 10 70 DDIEMO Cc1noc([C@H]2COCCN2CCCCn2cc[nH+]c2C)n1 ZINC000160821210 408525952 /nfs/dbraw/zinc/52/59/52/408525952.db2.gz YNUQKUIAGMTMGI-CQSZACIVSA-N 1 1 305.382 1.737 10 70 DDIEMO CCn1cnnc1[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)NCCCOC)C1 ZINC000161278828 408581966 /nfs/dbraw/zinc/58/19/66/408581966.db2.gz BFHAZFBIHGZWSR-UONOGXRCSA-N 1 1 323.441 1.019 10 70 DDIEMO 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