smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc([C@@H]2CCCN2C(=O)N[C@@H]2CC[N@@H+](C)[C@H]2c2ccc(Cl)cc2)no1 ZINC000328823896 854552002 /nfs/dbraw/zinc/55/20/02/854552002.db2.gz GTRDGRMFENKFCR-IKGGRYGDSA-N 1 1 389.887 3.528 10 30 GHEEMO Cc1nc([C@@H]2CCCN2C(=O)N[C@@H]2CC[N@H+](C)[C@H]2c2ccc(Cl)cc2)no1 ZINC000328823896 854552008 /nfs/dbraw/zinc/55/20/08/854552008.db2.gz GTRDGRMFENKFCR-IKGGRYGDSA-N 1 1 389.887 3.528 10 30 GHEEMO C[C@H]1CCCC[N@H+]1CCC1CCN(C(=O)NCc2cn3c(n2)CCCC3)CC1 ZINC000330108924 862580460 /nfs/dbraw/zinc/58/04/60/862580460.db2.gz OJZRFYRVCCYCHD-SFHVURJKSA-N 1 1 387.572 3.610 10 30 GHEEMO C=CCC[C@H](NC(=O)N1CCCC[C@H](N2CC[NH+](C)CC2)C1)c1ccccc1 ZINC000091868128 882192251 /nfs/dbraw/zinc/19/22/51/882192251.db2.gz XCTJDWRMJLKTSJ-VXKWHMMOSA-N 1 1 384.568 3.505 10 30 GHEEMO C[C@@H]1CCCCN1Cc1cc[n+]([C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)cc1 ZINC000179849476 883032984 /nfs/dbraw/zinc/03/29/84/883032984.db2.gz CMKCGSHXDCQJOF-AUSIDOKSSA-N 1 1 389.523 3.588 10 30 GHEEMO C=CCOc1cccc(NC(=O)N[C@@H]2CC[N@H+](Cc3ccccn3)C[C@H]2C)c1 ZINC000246876675 891319256 /nfs/dbraw/zinc/31/92/56/891319256.db2.gz FURYKSYRQRDHNU-DYESRHJHSA-N 1 1 380.492 3.679 10 30 GHEEMO C=CCC[C@@H](O)C[N@@H+](Cc1ccc2c(c1)OCO2)Cc1cccc(OC)c1OC ZINC000036103742 570540258 /nfs/dbraw/zinc/54/02/58/570540258.db2.gz OUQNTQCSQNVZCP-LJQANCHMSA-N 1 1 399.487 3.762 10 30 GHEEMO C=CCN(Cc1ccccc1)C(=O)N[C@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C ZINC000116568352 834366437 /nfs/dbraw/zinc/36/64/37/834366437.db2.gz ONHZGEVBQFTSMO-KNQAVFIVSA-N 1 1 378.520 3.690 10 30 GHEEMO C[C@@H]1C[N@H+]2CCCC[C@@H]2CN1C(=O)CCNC(=O)c1ccc2ccccc2c1 ZINC000329608728 835372048 /nfs/dbraw/zinc/37/20/48/835372048.db2.gz BRXLOFQDCDALMX-DYESRHJHSA-N 1 1 379.504 3.620 10 30 GHEEMO CC(=O)Nc1ccc(S[C@H](C)C(=O)N2C[C@@H]3CCCC[N@@H+]3C[C@H]2C)cc1 ZINC000329677971 835660205 /nfs/dbraw/zinc/66/02/05/835660205.db2.gz WVTZYQVIPICNOC-RKVPGOIHSA-N 1 1 375.538 3.860 10 30 GHEEMO CC(=O)Nc1ccc(S[C@H](C)C(=O)N2C[C@@H]3CCCC[N@H+]3C[C@H]2C)cc1 ZINC000329677971 835660208 /nfs/dbraw/zinc/66/02/08/835660208.db2.gz WVTZYQVIPICNOC-RKVPGOIHSA-N 1 1 375.538 3.860 10 30 GHEEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1c1ncccn1 ZINC000329552194 861650421 /nfs/dbraw/zinc/65/04/21/861650421.db2.gz CYXIWCOZXOKXLU-NMLBUPMWSA-N 1 1 385.556 3.691 10 30 GHEEMO C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCC[N@H+]2CC(=O)Nc2ccc3c(c2)OCCCO3)C1 ZINC000328663054 854494840 /nfs/dbraw/zinc/49/48/40/854494840.db2.gz AWLFYPJIGSGPLN-LULLPPNCSA-N 1 1 388.508 3.697 10 30 GHEEMO C[C@@H]1C[C@@H](NC(=O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)CC[N@H+]1C ZINC000328703254 854515319 /nfs/dbraw/zinc/51/53/19/854515319.db2.gz KALIPNYFENLGAB-CQEAQJRCSA-N 1 1 386.471 3.528 10 30 GHEEMO Cc1nc(C)n(C[C@@H]2CCC[N@@H+](CC(=O)N[C@H]3CCCc4ccccc43)C2)n1 ZINC000329182357 861113896 /nfs/dbraw/zinc/11/38/96/861113896.db2.gz OYYTULMDFWGCEQ-NQIIRXRSSA-N 1 1 381.524 3.641 10 30 GHEEMO C=CCC[C@@H](NC(=O)N1CCCC[C@@H](N2CC[NH+](C)CC2)C1)c1ccccc1 ZINC000091868130 882191759 /nfs/dbraw/zinc/19/17/59/882191759.db2.gz XCTJDWRMJLKTSJ-FGZHOGPDSA-N 1 1 384.568 3.505 10 30 GHEEMO N#CCCn1cc(C[N@H+]2CCCN(c3ccccn3)CC2)c(-c2ccccc2)n1 ZINC000184802848 883382272 /nfs/dbraw/zinc/38/22/72/883382272.db2.gz TZSFAQOUJGYNME-UHFFFAOYSA-N 1 1 386.503 3.571 10 30 GHEEMO N#CCCN(C(=O)C[N@@H+]1CCC[C@H]1C[C@@H](O)c1cccs1)c1ccccc1 ZINC000247082080 891343829 /nfs/dbraw/zinc/34/38/29/891343829.db2.gz QMPWZOWBYAPEBW-RBUKOAKNSA-N 1 1 383.517 3.583 10 30 GHEEMO CCn1cc(C2CCN(C(=O)N[C@@H]3CC[N@H+]([C@H](C)c4ccccc4)C3)CC2)cn1 ZINC000329852961 834923376 /nfs/dbraw/zinc/92/33/76/834923376.db2.gz RSQMITBJZZQUTI-XMSQKQJNSA-N 1 1 395.551 3.832 10 30 GHEEMO C=CCN(CCc1ccccc1)C(=O)N[C@@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C ZINC000247010036 835084342 /nfs/dbraw/zinc/08/43/42/835084342.db2.gz MHIOALZPXBONOD-NZQKXSOJSA-N 1 1 392.547 3.732 10 30 GHEEMO CC(C)(C)C(=O)NC1CCC(c2nc([C@@H]3C[N@@H+]4CCC[C@@H]4CO3)no2)CC1 ZINC000329569905 835261356 /nfs/dbraw/zinc/26/13/56/835261356.db2.gz INGLDIFJZPEKMF-FJBKBRRZSA-N 1 1 376.501 3.634 10 30 GHEEMO CC(C)(C)C(=O)NC1CCC(c2nc([C@@H]3C[N@H+]4CCC[C@@H]4CO3)no2)CC1 ZINC000329569905 835261363 /nfs/dbraw/zinc/26/13/63/835261363.db2.gz INGLDIFJZPEKMF-FJBKBRRZSA-N 1 1 376.501 3.634 10 30 GHEEMO N#Cc1ccc([C@H](O)C[N@H+]2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1 ZINC000248234752 849555439 /nfs/dbraw/zinc/55/54/39/849555439.db2.gz SCNNDRKPXCGYBQ-UYAOXDASSA-N 1 1 392.434 3.660 10 30 GHEEMO Cn1cc([C@H]2OCC[C@@H]2C(=O)NC2C[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)cn1 ZINC000329915989 862419942 /nfs/dbraw/zinc/41/99/42/862419942.db2.gz YQDSLUSIUIRCQI-GLHNNUHNSA-N 1 1 394.519 3.650 10 30 GHEEMO COc1ccccc1CC[N@H+](C)CC(=O)c1cn(CCC#N)c2ccccc12 ZINC000104710095 856372613 /nfs/dbraw/zinc/37/26/13/856372613.db2.gz ICLSCRYKCYMWKD-UHFFFAOYSA-N 1 1 375.472 3.921 10 30 GHEEMO COc1ccccc1CC[N@@H+](C)CC(=O)c1cn(CCC#N)c2ccccc12 ZINC000104710095 856372620 /nfs/dbraw/zinc/37/26/20/856372620.db2.gz ICLSCRYKCYMWKD-UHFFFAOYSA-N 1 1 375.472 3.921 10 30 GHEEMO CC[C@@H]1CCC[C@H](NC(=O)N(C)C[C@@H]2CCC[N@@H+](C)[C@H]2c2cnn(C)c2)C1 ZINC000330323681 862906034 /nfs/dbraw/zinc/90/60/34/862906034.db2.gz HVHNZAAJGKSQNZ-LCLWPZTBSA-N 1 1 375.561 3.618 10 30 GHEEMO Cc1ccc(S(=O)(=O)OC[C@@H]2C[N@@H+](C)CC[C@@H]2c2ccc(F)cc2)cc1 ZINC000098044925 525624121 /nfs/dbraw/zinc/62/41/21/525624121.db2.gz LYVSPZZHZZMALL-FXAWDEMLSA-N 1 1 377.481 3.575 10 30 GHEEMO O=C(N[C@@H]1CC[N@H+](C2CCCC2)C1)c1cnn2c1nccc2-c1ccccc1 ZINC000329170027 834502410 /nfs/dbraw/zinc/50/24/10/834502410.db2.gz JWDQZACKSLHNNP-QGZVFWFLSA-N 1 1 375.476 3.718 10 30 GHEEMO Cc1[nH+]ccn1-c1ccc(C(=O)/C=C\c2ccc3c(c2)sc(=O)n3C)cc1 ZINC000588599261 834542235 /nfs/dbraw/zinc/54/22/35/834542235.db2.gz VHTQQFBBARSINW-WMZJFQQLSA-N 1 1 375.453 3.990 10 30 GHEEMO CC(C)Oc1ccc(C#N)cc1NC(=O)N1CCC(Cc2[nH+]ccn2C)CC1 ZINC000157458416 842105122 /nfs/dbraw/zinc/10/51/22/842105122.db2.gz KPYJEFYTTSYMEI-UHFFFAOYSA-N 1 1 381.480 3.566 10 30 GHEEMO Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1C[C@@H]2CCCC[N@@H+]2C[C@H]1C ZINC000329672347 862003572 /nfs/dbraw/zinc/00/35/72/862003572.db2.gz UNQNYZQUJMBIPP-ZBFHGGJFSA-N 1 1 392.931 3.752 10 30 GHEEMO C[C@H](C(=O)NC(=O)NC1CCCCC1)[N@H+]1CCC[C@H]1[C@@H]1C[C@H](C)CC[C@@H]1O ZINC000328745780 854525358 /nfs/dbraw/zinc/52/53/58/854525358.db2.gz PLEODRLZGBWXJE-PTGCCPEKSA-N 1 1 379.545 3.840 10 30 GHEEMO CC(C)n1cc([C@@H]2C[N@H+]([C@@H](C)C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)C[C@H]2CO)cn1 ZINC000329070147 860992153 /nfs/dbraw/zinc/99/21/53/860992153.db2.gz YKKIDOHEVZJEEP-OBQKJFGGSA-N 1 1 390.572 3.641 10 30 GHEEMO Cc1cccc(N(CCC#N)C(=O)C[N@@H+]2CCC[C@@H]2C[C@@H](O)c2ccco2)c1C ZINC000246565816 891287166 /nfs/dbraw/zinc/28/71/66/891287166.db2.gz KWZOYPGXXBPCRK-TZIWHRDSSA-N 1 1 395.503 3.731 10 30 GHEEMO Cc1cccc(N(CCC#N)C(=O)C[N@H+]2CCC[C@@H]2C[C@@H](O)c2ccco2)c1C ZINC000246565816 891287182 /nfs/dbraw/zinc/28/71/82/891287182.db2.gz KWZOYPGXXBPCRK-TZIWHRDSSA-N 1 1 395.503 3.731 10 30 GHEEMO CC(C)C(=O)N1CCC(NC(=O)[C@]23CCC[C@@H]2C[N@@H+](Cc2ccccc2)C3)CC1 ZINC000329563968 835257814 /nfs/dbraw/zinc/25/78/14/835257814.db2.gz JYJZEVDNHITZDO-YKSBVNFPSA-N 1 1 397.563 3.892 10 30 GHEEMO N#Cc1ccccc1Cn1cccc1CNCC1([NH+]2CCCCC2)CCOCC1 ZINC000188262018 835578135 /nfs/dbraw/zinc/57/81/35/835578135.db2.gz IRXYTRJSEXPARS-UHFFFAOYSA-N 1 1 392.547 3.533 10 30 GHEEMO C[C@@H]1C[N@@H+](Cc2ccccn2)CC[C@@H]1NC(=O)N[C@@H](CCC#N)c1ccccc1 ZINC000158990771 835672044 /nfs/dbraw/zinc/67/20/44/835672044.db2.gz MBVOIUKSGGIYIX-COPCDDAFSA-N 1 1 391.519 3.636 10 30 GHEEMO C[C@@H]1C[NH+](Cc2ccccc2CNC(=O)C[C@@H]2CCCCNC2=O)C[C@@H](C)O1 ZINC000329247567 861197893 /nfs/dbraw/zinc/19/78/93/861197893.db2.gz RWQZGDVIQWFNAG-KURKYZTESA-N 1 1 387.524 3.899 10 30 GHEEMO Cn1nccc1[C@H]1[C@H](CNC(=O)N2CCCC3(CCCCC3)C2)CCC[N@H+]1C ZINC000329515760 861571653 /nfs/dbraw/zinc/57/16/53/861571653.db2.gz ORZDUCYBRBRLCZ-AZUAARDMSA-N 1 1 387.572 3.763 10 30 GHEEMO Cn1nccc1[C@H]1[C@H](CNC(=O)[C@H]2CCCC[N@@H+]2C2CCCC2)CCCN1C ZINC000329032453 845646153 /nfs/dbraw/zinc/64/61/53/845646153.db2.gz XORPSWNJGXRLIR-IOMROCGXSA-N 1 1 387.572 3.557 10 30 GHEEMO Cn1nccc1[C@H]1[C@H](CNC(=O)[C@H]2CCCC[N@H+]2C2CCCC2)CCCN1C ZINC000329032453 845646159 /nfs/dbraw/zinc/64/61/59/845646159.db2.gz XORPSWNJGXRLIR-IOMROCGXSA-N 1 1 387.572 3.557 10 30 GHEEMO CCc1ccc(NC(=O)c2nnc(CN3C[C@@H]4CCCC[N@H+]4C[C@H]3C)s2)cc1 ZINC000329667985 861977210 /nfs/dbraw/zinc/97/72/10/861977210.db2.gz RUTFDPMDNMCVIE-QAPCUYQASA-N 1 1 399.564 3.795 10 30 GHEEMO Cn1cc([C@H]2OCC[C@@H]2C(=O)NC[C@H]2CCC[N@@H+](C)[C@H]2c2cccs2)cn1 ZINC000329879512 862392229 /nfs/dbraw/zinc/39/22/29/862392229.db2.gz MIWMKUYXWPNGBG-IWKCEXAMSA-N 1 1 388.537 3.599 10 30 GHEEMO Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000171891736 854265045 /nfs/dbraw/zinc/26/50/45/854265045.db2.gz JDDLKYQRCJNDNF-GOSISDBHSA-N 1 1 376.460 3.971 10 30 GHEEMO C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCC[N@H+]2CC(=O)Nc2ccc3c(c2)OCCCO3)C1 ZINC000328663055 854495244 /nfs/dbraw/zinc/49/52/44/854495244.db2.gz AWLFYPJIGSGPLN-OWYHZJEWSA-N 1 1 388.508 3.697 10 30 GHEEMO C[C@H](C(=O)N[C@@H]1CCOc2ccccc21)[N@@H+]1CC[C@H](c2nc(C3CC3)no2)C1 ZINC000329060440 860983861 /nfs/dbraw/zinc/98/38/61/860983861.db2.gz UQLSCTCEZXZJMT-UKPHBRMFSA-N 1 1 382.464 3.605 10 30 GHEEMO C[C@H](C(=O)N[C@@H]1CCOc2ccccc21)[N@H+]1CC[C@H](c2nc(C3CC3)no2)C1 ZINC000329060440 860983870 /nfs/dbraw/zinc/98/38/70/860983870.db2.gz UQLSCTCEZXZJMT-UKPHBRMFSA-N 1 1 382.464 3.605 10 30 GHEEMO CCOc1ccccc1[C@H](CC(=O)N1C[C@@H]2CCCC[N@H+]2C[C@@H]1C)NC(C)=O ZINC000329629807 835467440 /nfs/dbraw/zinc/46/74/40/835467440.db2.gz HSHGEURVIJGEHZ-QRFRQXIXSA-N 1 1 387.524 3.578 10 30 GHEEMO Cn1nccc1[C@@H]1OCC[C@H]1C(=O)NC[C@H]1CCC[N@@H+](C)[C@@H]1c1cccs1 ZINC000330092183 862569213 /nfs/dbraw/zinc/56/92/13/862569213.db2.gz YLCSGWMHUOHLHA-VVWQDTPRSA-N 1 1 388.537 3.599 10 30 GHEEMO C[C@@H]1CCC[C@@H](NC(=O)N(C)C[C@@H]2CCC[N@@H+](C)[C@H]2c2ccnn2C)CC1 ZINC000329195126 861125823 /nfs/dbraw/zinc/12/58/23/861125823.db2.gz SGOJSMZKDAVKRZ-AJYBTWMASA-N 1 1 375.561 3.618 10 30 GHEEMO COc1cc(C(=O)N[C@@H]2CC[N@H+](C3CCCC3)C2)cc(OC)c1Br ZINC000329167908 834499881 /nfs/dbraw/zinc/49/98/81/834499881.db2.gz ITKLCXYDFQUOLM-CYBMUJFWSA-N 1 1 397.313 3.788 10 30 GHEEMO CCc1[nH+]ccn1[C@@H]1CCCN([C@H](C)C(=O)Nc2sc3c(c2C#N)CCC3)C1 ZINC000246907803 835135692 /nfs/dbraw/zinc/13/56/92/835135692.db2.gz ADLMQOAGXQXRMJ-HUUCEWRRSA-N 1 1 397.548 3.531 10 30 GHEEMO C[C@@H]1CCC[C@H](CC(=O)NC[C@@H]2C[C@H](F)CN2c2cc[nH+]c(N(C)C)n2)C1 ZINC000329894493 835298241 /nfs/dbraw/zinc/29/82/41/835298241.db2.gz BHTXZKUELCASHY-QZWWFDLISA-N 1 1 377.508 3.632 10 30 GHEEMO C[C@H]1C[N@H+](C2CCN(c3c(C#N)cnc4c(F)ccc(Cl)c43)CC2)CCO1 ZINC000180411630 838570787 /nfs/dbraw/zinc/57/07/87/838570787.db2.gz ANDOOZVAIIBYLJ-ZDUSSCGKSA-N 1 1 388.874 3.588 10 30 GHEEMO CCn1cc(C[N@H+]2CCCN(c3c(C#N)cnc4c(C)cc(C)cc43)CC2)cn1 ZINC000301400452 841178721 /nfs/dbraw/zinc/17/87/21/841178721.db2.gz IIUOHJKPQJJOLK-UHFFFAOYSA-N 1 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