smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCc1cccc(NS(C)(=O)=O)c1 ZINC000010549127 1072898170 /nfs/dbraw/zinc/89/81/70/1072898170.db2.gz ZNSJCZQSFHAIHK-UHFFFAOYSA-N -1 1 449.533 0.535 20 0 ICADMM CNC(=O)C1CCN(Cc2nc(=O)c3c(CC(=O)OC)c(C(=O)OC)sc3[n-]2)CC1 ZINC000011405314 1072950850 /nfs/dbraw/zinc/95/08/50/1072950850.db2.gz IJDDWFNPGLJPCH-UHFFFAOYSA-N -1 1 436.490 0.445 20 0 ICADMM CNS(=O)(=O)c1ccc(Br)c(C(=O)[N-]NC(=O)Cn2nc(C)cc2C)c1 ZINC000027609446 1072692979 /nfs/dbraw/zinc/69/29/79/1072692979.db2.gz ZPGCTQBIEJKWCD-UHFFFAOYSA-N -1 1 444.311 0.632 20 0 ICADMM COc1ccc(NC(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1[N-]S(C)(=O)=O ZINC000029024207 1072738619 /nfs/dbraw/zinc/73/86/19/1072738619.db2.gz ABCJGIKBGQXVGI-WCQYABFASA-N -1 1 445.519 0.041 20 0 ICADMM COc1ccc(NC(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1[N-]S(C)(=O)=O ZINC000029024210 1072738552 /nfs/dbraw/zinc/73/85/52/1072738552.db2.gz ABCJGIKBGQXVGI-DGCLKSJQSA-N -1 1 445.519 0.041 20 0 ICADMM COc1ccc(NC(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc1[N-]S(C)(=O)=O ZINC000029024213 1072738604 /nfs/dbraw/zinc/73/86/04/1072738604.db2.gz ABCJGIKBGQXVGI-AAEUAGOBSA-N -1 1 445.519 0.041 20 0 ICADMM COc1ccc(NC(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc1[N-]S(C)(=O)=O ZINC000029024216 1072738624 /nfs/dbraw/zinc/73/86/24/1072738624.db2.gz ABCJGIKBGQXVGI-YPMHNXCESA-N -1 1 445.519 0.041 20 0 ICADMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1cccc(N2C(=O)CNC2=O)c1 ZINC000031534595 1072865678 /nfs/dbraw/zinc/86/56/78/1072865678.db2.gz BYLDYAJOBAWAGC-UHFFFAOYSA-N -1 1 440.460 0.542 20 0 ICADMM CS(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])C1 ZINC001466626413 1068977277 /nfs/dbraw/zinc/97/72/77/1068977277.db2.gz JLPYCJOUIPHSIC-ZDUSSCGKSA-N -1 1 447.535 0.023 20 0 ICADMM O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])[C@@H]1C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC001466626793 1068977237 /nfs/dbraw/zinc/97/72/37/1068977237.db2.gz PNMRCQPMYNRAFR-ZSOGYDGISA-N -1 1 444.531 0.707 20 0 ICADMM CC1=NS(=O)(=O)N(C)C=C1C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC001466628846 1068977653 /nfs/dbraw/zinc/97/76/53/1068977653.db2.gz HSWNDQYARDWPCG-UHFFFAOYSA-N -1 1 428.492 0.650 20 0 ICADMM COC(=O)[C@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])C1=O ZINC001466629014 1068977615 /nfs/dbraw/zinc/97/76/15/1068977615.db2.gz NNOKAZATGBCDOH-AWEZNQCLSA-N -1 1 439.490 0.527 20 0 ICADMM COC(=O)[C@@H]1CCCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])C1=O ZINC001466629015 1068977805 /nfs/dbraw/zinc/97/78/05/1068977805.db2.gz NNOKAZATGBCDOH-CQSZACIVSA-N -1 1 439.490 0.527 20 0 ICADMM O=C(NCCN1CCNC(=O)C1)c1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1F ZINC001466785412 1068982296 /nfs/dbraw/zinc/98/22/96/1068982296.db2.gz UAWRSQBYBCITNA-UHFFFAOYSA-N -1 1 438.456 0.927 20 0 ICADMM CC(C)NS(=O)(=O)NCCNC(=O)c1ccc(I)cc1[O-] ZINC001466851656 1068985481 /nfs/dbraw/zinc/98/54/81/1068985481.db2.gz PYZNXELWSHQSAY-UHFFFAOYSA-N -1 1 427.264 0.559 20 0 ICADMM COC(=O)[C@@H]1[C@@H](O)CCCN1C(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC001466902362 1068987639 /nfs/dbraw/zinc/98/76/39/1068987639.db2.gz QLAQSKMDAZHPPZ-AAEUAGOBSA-N -1 1 425.290 0.797 20 0 ICADMM COC(=O)[C@H]1[C@H](O)CCCN1C(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC001466902365 1068987667 /nfs/dbraw/zinc/98/76/67/1068987667.db2.gz QLAQSKMDAZHPPZ-DGCLKSJQSA-N -1 1 425.290 0.797 20 0 ICADMM COC(=O)[C@H]1[C@@H](O)CCCN1C(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC001466902367 1068987523 /nfs/dbraw/zinc/98/75/23/1068987523.db2.gz QLAQSKMDAZHPPZ-WCQYABFASA-N -1 1 425.290 0.797 20 0 ICADMM COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)C[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC001466902369 1068987578 /nfs/dbraw/zinc/98/75/78/1068987578.db2.gz QLAQSKMDAZHPPZ-YPMHNXCESA-N -1 1 425.290 0.797 20 0 ICADMM COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)N2CCSC[C@H]2c2nn[n-]n2)C1=O ZINC001467281347 1068998272 /nfs/dbraw/zinc/99/82/72/1068998272.db2.gz LHYSNPRHLYREHA-KPZWWZAWSA-N -1 1 431.478 0.292 20 0 ICADMM COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)N2CCSC[C@@H]2c2nn[n-]n2)C1=O ZINC001467281348 1068998152 /nfs/dbraw/zinc/99/81/52/1068998152.db2.gz LHYSNPRHLYREHA-KZULUSFZSA-N -1 1 431.478 0.292 20 0 ICADMM COc1ccccc1[C@]1(C)NC(=O)N(CC(=O)N2CCSC[C@H]2c2nn[n-]n2)C1=O ZINC001467281349 1068998737 /nfs/dbraw/zinc/99/87/37/1068998737.db2.gz LHYSNPRHLYREHA-SGTLLEGYSA-N -1 1 431.478 0.292 20 0 ICADMM COc1ccccc1[C@]1(C)NC(=O)N(CC(=O)N2CCSC[C@@H]2c2nn[n-]n2)C1=O ZINC001467281350 1068998754 /nfs/dbraw/zinc/99/87/54/1068998754.db2.gz LHYSNPRHLYREHA-XIKOKIGWSA-N -1 1 431.478 0.292 20 0 ICADMM O=C(c1sccc1S(=O)(=O)N1CCC(O)CC1)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC001467354907 1069002022 /nfs/dbraw/zinc/00/20/22/1069002022.db2.gz SAODGFHHHIBAEC-LLVKDONJSA-N -1 1 426.524 0.426 20 0 ICADMM O=C(c1sccc1S(=O)(=O)N1CCC(O)CC1)N1CCC[C@H](c2nn[n-]n2)C1 ZINC001467354908 1069001866 /nfs/dbraw/zinc/00/18/66/1069001866.db2.gz SAODGFHHHIBAEC-NSHDSACASA-N -1 1 426.524 0.426 20 0 ICADMM CSCC[C@H](NC(=O)COc1ccccc1)C(=O)N1CCC(O)(c2nn[n-]n2)CC1 ZINC001467455741 1069007239 /nfs/dbraw/zinc/00/72/39/1069007239.db2.gz AJKQHLSCILXXOK-HNNXBMFYSA-N -1 1 434.522 0.327 20 0 ICADMM CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCC(O)(c2nn[n-]n2)CC1 ZINC001467455743 1069006898 /nfs/dbraw/zinc/00/68/98/1069006898.db2.gz AJKQHLSCILXXOK-OAHLLOKOSA-N -1 1 434.522 0.327 20 0 ICADMM CCS(=O)(=O)c1ccc(Br)c(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)c1 ZINC001467455755 1069007152 /nfs/dbraw/zinc/00/71/52/1069007152.db2.gz ALPKPTTUMHHFGM-UHFFFAOYSA-N -1 1 444.311 0.880 20 0 ICADMM C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3CCC(O)(c4nn[n-]n4)CC3)n(C)c2)C1 ZINC001467456104 1069006812 /nfs/dbraw/zinc/00/68/12/1069006812.db2.gz FTPVVQKKGPLWPU-CYBMUJFWSA-N -1 1 437.526 0.083 20 0 ICADMM C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)N3CCC(O)(c4nn[n-]n4)CC3)n(C)c2)C1 ZINC001467456107 1069006970 /nfs/dbraw/zinc/00/69/70/1069006970.db2.gz FTPVVQKKGPLWPU-ZDUSSCGKSA-N -1 1 437.526 0.083 20 0 ICADMM C[C@H](C(=O)N1CCC(O)(c2nn[n-]n2)CC1)N1C(=O)c2ccc(Br)cc2C1=O ZINC001467456435 1069007059 /nfs/dbraw/zinc/00/70/59/1069007059.db2.gz KTVQYBAAHBEHSL-SECBINFHSA-N -1 1 449.265 0.457 20 0 ICADMM C[C@@H](C(=O)N1CCC(O)(c2nn[n-]n2)CC1)N1C(=O)c2ccc(Br)cc2C1=O ZINC001467456436 1069007281 /nfs/dbraw/zinc/00/72/81/1069007281.db2.gz KTVQYBAAHBEHSL-VIFPVBQESA-N -1 1 449.265 0.457 20 0 ICADMM O=C(COc1nsnc1N1CCOCC1)N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001467639134 1069019670 /nfs/dbraw/zinc/01/96/70/1069019670.db2.gz MNEUZZFRMKLXFZ-UHFFFAOYSA-N -1 1 437.444 0.671 20 0 ICADMM CCC(CC)(NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1nn[n-]n1 ZINC001467792589 1069031184 /nfs/dbraw/zinc/03/11/84/1069031184.db2.gz DOCMCQBLPXTBTK-UHFFFAOYSA-N -1 1 426.474 0.805 20 0 ICADMM CCN(CC)C(=O)CN1CCC(NC(=O)c2cc(=O)n(-c3nc(C)cc(C)n3)[n-]2)CC1 ZINC001467851237 1069038322 /nfs/dbraw/zinc/03/83/22/1069038322.db2.gz FNUFOXOYOCKGTN-UHFFFAOYSA-N -1 1 429.525 0.635 20 0 ICADMM COc1cc(CNC(=O)N2CC(C[N-]C(=O)C(F)(F)F)C2)ccc1OCC(=O)N(C)C ZINC001467855471 1069039667 /nfs/dbraw/zinc/03/96/67/1069039667.db2.gz SCFUUSJGSLPQLG-UHFFFAOYSA-N -1 1 446.426 0.982 20 0 ICADMM CC(C)(C)OC(=O)N1CCN([C@H]2CCN(C(=O)CNC(=O)c3ncccc3[O-])C2)CC1 ZINC001467878907 1069043792 /nfs/dbraw/zinc/04/37/92/1069043792.db2.gz HJRLVZVNIZJAAZ-HNNXBMFYSA-N -1 1 433.509 0.671 20 0 ICADMM CC(C)(C)OC(=O)N1CCN([C@@H]2CCN(C(=O)CNC(=O)c3ncccc3[O-])C2)CC1 ZINC001467878908 1069043688 /nfs/dbraw/zinc/04/36/88/1069043688.db2.gz HJRLVZVNIZJAAZ-OAHLLOKOSA-N -1 1 433.509 0.671 20 0 ICADMM C[C@@H]1CCN(C(=O)NCCCn2nc3n(c2=O)CCCC3)C[C@@H]1[N-]C(=O)C(F)(F)F ZINC001467933605 1069051907 /nfs/dbraw/zinc/05/19/07/1069051907.db2.gz YSSFAVFKJNIWGQ-OLZOCXBDSA-N -1 1 432.447 0.870 20 0 ICADMM COc1ccccc1[C@]1(C)NC(=O)N(CC(=O)N2CCC(c3n[n-]c(=O)o3)CC2)C1=O ZINC001467970522 1069057146 /nfs/dbraw/zinc/05/71/46/1069057146.db2.gz CNGUAFJOIRCLCT-FQEVSTJZSA-N -1 1 429.433 0.957 20 0 ICADMM COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)N2CCC(c3n[n-]c(=O)o3)CC2)C1=O ZINC001467970523 1069057194 /nfs/dbraw/zinc/05/71/94/1069057194.db2.gz CNGUAFJOIRCLCT-HXUWFJFHSA-N -1 1 429.433 0.957 20 0 ICADMM CNS(=O)(=O)N1CCN(C(=O)c2ccc(I)cc2[O-])CC1 ZINC001467987131 1069058554 /nfs/dbraw/zinc/05/85/54/1069058554.db2.gz AJLRNVLWMAOZMD-UHFFFAOYSA-N -1 1 425.248 0.219 20 0 ICADMM O=C(CNC(=O)c1ccncc1)N1CCC([C@@H]2OCC[C@H]2[N-]C(=O)C(F)(F)F)CC1 ZINC001468007213 1069060171 /nfs/dbraw/zinc/06/01/71/1069060171.db2.gz FNNYQCDMBCLKNH-ZBFHGGJFSA-N -1 1 428.411 0.886 20 0 ICADMM O=C(N[C@@H]1CCO[C@H]1C1CCN(C(=O)c2c[n-]n3c2nccc3=O)CC1)C(F)(F)F ZINC001468008103 1069061253 /nfs/dbraw/zinc/06/12/53/1069061253.db2.gz KOWOAZCTIFXWCK-OCCSQVGLSA-N -1 1 427.383 0.711 20 0 ICADMM O=C([N-][C@@H]1CCO[C@H]1C1CCN(C(=O)C2CC3(C2)CS(=O)(=O)C3)CC1)C(F)(F)F ZINC001468008625 1069061160 /nfs/dbraw/zinc/06/11/60/1069061160.db2.gz PCMYHTGSQFXKBD-KGLIPLIRSA-N -1 1 438.468 0.886 20 0 ICADMM O=C(CCn1cc[nH]c(=O)c1=O)N1CCC([C@@H]2OCC[C@H]2[N-]C(=O)C(F)(F)F)CC1 ZINC001468008799 1069061191 /nfs/dbraw/zinc/06/11/91/1069061191.db2.gz PWCSRWFWKRWCKI-OCCSQVGLSA-N -1 1 432.399 0.001 20 0 ICADMM CCOC(=O)C1([S@](C)=O)CCN(C(=O)Cc2c(C)nc(-c3ccncc3)[n-]c2=O)CC1 ZINC001468155636 1069083069 /nfs/dbraw/zinc/08/30/69/1069083069.db2.gz SOVHFBYTBURSGY-HKBQPEDESA-N -1 1 446.529 0.986 20 0 ICADMM CCOC(=O)C1([S@@](C)=O)CCN(C(=O)Cc2c(C)nc(-c3ccncc3)[n-]c2=O)CC1 ZINC001468155640 1069083167 /nfs/dbraw/zinc/08/31/67/1069083167.db2.gz SOVHFBYTBURSGY-WJOKGBTCSA-N -1 1 446.529 0.986 20 0 ICADMM O=C(CCNC(=O)N1CC(C[N-]C(=O)C(F)(F)F)C1)N1CCN(c2ccccn2)CC1 ZINC001468363946 1069108572 /nfs/dbraw/zinc/10/85/72/1069108572.db2.gz UDPJSVMUSQFTDR-UHFFFAOYSA-N -1 1 442.442 0.440 20 0 ICADMM O=C(CNC(=O)N1CC(C[N-]C(=O)C(F)(F)F)C1)N1CCN(c2ccccc2)CC1 ZINC001468491474 1069124310 /nfs/dbraw/zinc/12/43/10/1069124310.db2.gz MRGLAQNFKDMCEJ-UHFFFAOYSA-N -1 1 427.427 0.655 20 0 ICADMM C[C@@]1(c2ccc(CNC(=O)N3CC(C[N-]C(=O)C(F)(F)F)C3)cc2)NC(=O)NC1=O ZINC001468526648 1069128319 /nfs/dbraw/zinc/12/83/19/1069128319.db2.gz CAUVRSGZLDMEGM-KRWDZBQOSA-N -1 1 427.383 0.561 20 0 ICADMM C[C@]1(c2ccc(CNC(=O)N3CC(C[N-]C(=O)C(F)(F)F)C3)cc2)NC(=O)NC1=O ZINC001468526649 1069128824 /nfs/dbraw/zinc/12/88/24/1069128824.db2.gz CAUVRSGZLDMEGM-QGZVFWFLSA-N -1 1 427.383 0.561 20 0 ICADMM O=C(NCc1ccccc1[N-]S(=O)(=O)c1ccccc1)N1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC001468530804 1069128884 /nfs/dbraw/zinc/12/88/84/1069128884.db2.gz IFLSDODYBWYBPF-IYBDPMFKSA-N -1 1 428.470 0.901 20 0 ICADMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NC1CCN(C(=O)c2cn[nH]c2)CC1 ZINC001468602515 1069141014 /nfs/dbraw/zinc/14/10/14/1069141014.db2.gz UHEJJKTXALHBPU-UHFFFAOYSA-N -1 1 443.508 0.404 20 0 ICADMM CS(=O)(=O)NCCNC(=O)N1CC[C@H](c2ccccc2)[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC001468640002 1069145531 /nfs/dbraw/zinc/14/55/31/1069145531.db2.gz OOQLHYUYCWKZGJ-ZIAGYGMSSA-N -1 1 436.456 0.782 20 0 ICADMM CNS(=O)(=O)c1ccc([O-])c(NC(=O)c2cc(I)nn2C)c1 ZINC001468685418 1069154876 /nfs/dbraw/zinc/15/48/76/1069154876.db2.gz TXIHZSQQVNFQKE-UHFFFAOYSA-N -1 1 436.231 0.891 20 0 ICADMM 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