smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCC[NH2+]Cc1ccccc1O ZINC000001851835 528126535 /nfs/dbraw/zinc/12/65/35/528126535.db2.gz JGXUWMTXFIOODY-UHFFFAOYSA-N 1 0 263.425 4.623 10 30 CJEERO CCC[NH+]=C1Nc2ccccc2CC[C@@H]1c1ccccc1 ZINC000003628455 169904422 /nfs/dbraw/zinc/90/44/22/169904422.db2.gz UWNPWZAPUCIRMH-QGZVFWFLSA-N 1 0 278.399 4.637 10 30 CJEERO C[N@H+](CCC#CC(C)(C)C)Cc1cccc2ccccc21 ZINC000005350921 170088661 /nfs/dbraw/zinc/08/86/61/170088661.db2.gz NIWNQRYVOLRIML-UHFFFAOYSA-N 1 0 279.427 4.711 10 30 CJEERO C=CC[n+]1c(C)cc(-c2ccccc2)cc1-c1ccccc1 ZINC000005378941 170091450 /nfs/dbraw/zinc/09/14/50/170091450.db2.gz NBEYDIBXBAITCO-UHFFFAOYSA-N 1 0 286.398 4.803 10 30 CJEERO C=C[C@@]1(CCCC)CCCC[N@@H+]1Cc1ccccc1 ZINC000005713474 170132390 /nfs/dbraw/zinc/13/23/90/170132390.db2.gz NYWRCVVQMMMDLI-GOSISDBHSA-N 1 0 257.421 4.788 10 30 CJEERO C=C[C@]1(CCCC)CCCC[N@@H+]1Cc1ccccc1 ZINC000005713593 170132382 /nfs/dbraw/zinc/13/23/82/170132382.db2.gz NYWRCVVQMMMDLI-SFHVURJKSA-N 1 0 257.421 4.788 10 30 CJEERO CCC[NH+](CCC)[C@H]1CC=C(C#Cc2ccccc2)CC1 ZINC000013805520 170596106 /nfs/dbraw/zinc/59/61/06/170596106.db2.gz QQFDMLZEFWKHHH-FQEVSTJZSA-N 1 0 281.443 4.639 10 30 in-vivo CJEERO C=CCOc1ccc(C[NH2+]C[C@H](CC)CCCC)cc1 ZINC000020546712 171244509 /nfs/dbraw/zinc/24/45/09/171244509.db2.gz HCCQUGJUKPNLOR-MRXNPFEDSA-N 1 0 275.436 4.557 10 30 CJEERO C=CCOc1ccc(C[NH2+]C[C@@H](CC)CCCC)cc1 ZINC000020546713 171244662 /nfs/dbraw/zinc/24/46/62/171244662.db2.gz HCCQUGJUKPNLOR-INIZCTEOSA-N 1 0 275.436 4.557 10 30 CJEERO C=CCOc1ccc(C[NH2+]CCCCCCC(C)C)cc1 ZINC000021019161 171290215 /nfs/dbraw/zinc/29/02/15/171290215.db2.gz AUMGWMPGNSXZER-UHFFFAOYSA-N 1 0 289.463 4.948 10 30 CJEERO C=CCOc1ccc(C[NH2+][C@H](C)CCCC(C)C)cc1 ZINC000021050090 171294970 /nfs/dbraw/zinc/29/49/70/171294970.db2.gz YALTXERNERSASK-MRXNPFEDSA-N 1 0 275.436 4.556 10 30 CJEERO C=CCOc1ccc(C[NH2+][C@@H](C)CCCC(C)C)cc1 ZINC000021050096 171294764 /nfs/dbraw/zinc/29/47/64/171294764.db2.gz YALTXERNERSASK-INIZCTEOSA-N 1 0 275.436 4.556 10 30 CJEERO C=C[C@H]1C[N@@H+](Cc2ccccc2)C/C1=C(\C)c1ccccc1 ZINC000021989960 171346235 /nfs/dbraw/zinc/34/62/35/171346235.db2.gz YAUINZKUWQTLCN-AJNNJPABSA-N 1 0 289.422 4.778 10 30 CJEERO C=C[C@@H]1C[N@@H+](Cc2ccccc2)C/C1=C(\C)c1ccccc1 ZINC000021989963 171346224 /nfs/dbraw/zinc/34/62/24/171346224.db2.gz YAUINZKUWQTLCN-JUJXNAJKSA-N 1 0 289.422 4.778 10 30 CJEERO C=CC[NH+](CC=C)C1(c2ccccc2)CCCCC1 ZINC000028258673 171554494 /nfs/dbraw/zinc/55/44/94/171554494.db2.gz IQJVRTNBIFKAHS-UHFFFAOYSA-N 1 0 255.405 4.520 10 30 CJEERO CCC[N+](/C=C\C(=O)c1ccc(C)cc1)(CCC)CCC ZINC000033373987 717121055 /nfs/dbraw/zinc/12/10/55/717121055.db2.gz WLHXPVNMCUEMGD-VBKFSLOCSA-N 1 0 288.455 4.738 10 30 CJEERO CCC[N+](/C=C\C(=O)c1ccc(F)cc1)(CCC)CCC ZINC000033376551 717121022 /nfs/dbraw/zinc/12/10/22/717121022.db2.gz VKSIWTBMIIQJJT-PTNGSMBKSA-N 1 0 292.418 4.569 10 30 CJEERO C=CCOc1ccccc1C[NH2+]C[C@@H](CC)CCCC ZINC000034990761 171917064 /nfs/dbraw/zinc/91/70/64/171917064.db2.gz FYMDHHOUDCBGBG-INIZCTEOSA-N 1 0 275.436 4.557 10 30 CJEERO C=CCOc1ccc(C[NH2+][C@H](C)CCCCCC)cc1 ZINC000034991466 171918136 /nfs/dbraw/zinc/91/81/36/171918136.db2.gz QUGRHNMHVZYSOL-MRXNPFEDSA-N 1 0 275.436 4.700 10 30 CJEERO CCC(C)(C)C1CCC([NH2+]Cc2ccc(C#N)cc2)CC1 ZINC000035018968 171937131 /nfs/dbraw/zinc/93/71/31/171937131.db2.gz LOMJOHDYGSERAF-UHFFFAOYSA-N 1 0 284.447 4.643 10 30 CJEERO CCC(C)(C)C1CCC([NH2+]Cc2cccc(C#N)c2)CC1 ZINC000035046430 171949513 /nfs/dbraw/zinc/94/95/13/171949513.db2.gz LMURNICICSOMMT-UHFFFAOYSA-N 1 0 284.447 4.643 10 30 CJEERO CCCCCCCCn1cc(C[C@@H](C)[NH3+])c2ccccc21 ZINC000036187795 172500872 /nfs/dbraw/zinc/50/08/72/172500872.db2.gz NZQKEIAOAZQJFJ-MRXNPFEDSA-N 1 0 286.463 4.892 10 30 CJEERO CC[NH+](CC)CC#CCC(c1ccccc1)c1ccccc1 ZINC000038483193 174142583 /nfs/dbraw/zinc/14/25/83/174142583.db2.gz ZFAMAUAHFLXNKF-UHFFFAOYSA-N 1 0 291.438 4.554 10 30 CJEERO CCCCCCC[NH+]=c1ccn(CCCCCC)cc1 ZINC000042990076 174940472 /nfs/dbraw/zinc/94/04/72/174940472.db2.gz WCQXVQIYMZCRPZ-UHFFFAOYSA-N 1 0 276.468 4.940 10 30 CJEERO CC(C)[C@H]([NH2+][C@@H]1CCCCC[C@@H]1C#N)c1cccs1 ZINC000054827155 519821485 /nfs/dbraw/zinc/82/14/85/519821485.db2.gz MJQKWECNYAYXOH-FMKPAKJESA-N 1 0 276.449 4.507 10 30 CJEERO CC(C)[C@@H]([NH2+][C@@H]1CCCCC[C@@H]1C#N)c1cccs1 ZINC000054827157 519799718 /nfs/dbraw/zinc/79/97/18/519799718.db2.gz MJQKWECNYAYXOH-IIAWOOMASA-N 1 0 276.449 4.507 10 30 CJEERO CC(C)[C@H]([NH2+][C@H]1CCCCC[C@@H]1C#N)c1cccs1 ZINC000054827159 519821560 /nfs/dbraw/zinc/82/15/60/519821560.db2.gz MJQKWECNYAYXOH-YCPHGPKFSA-N 1 0 276.449 4.507 10 30 CJEERO CC(C)[C@@H]([NH2+][C@H]1CCCCC[C@@H]1C#N)c1cccs1 ZINC000054827161 519799831 /nfs/dbraw/zinc/79/98/31/519799831.db2.gz MJQKWECNYAYXOH-IJEWVQPXSA-N 1 0 276.449 4.507 10 30 CJEERO CCCCC[N@H+](C(C)C)[C@@H](CC#N)c1ccccc1 ZINC000055020562 520149840 /nfs/dbraw/zinc/14/98/40/520149840.db2.gz CXHRWATUACYULY-KRWDZBQOSA-N 1 0 258.409 4.542 10 30 CJEERO CCCCC[N@H+](C(C)C)[C@H](CC#N)c1ccccc1 ZINC000055020564 520150019 /nfs/dbraw/zinc/15/00/19/520150019.db2.gz CXHRWATUACYULY-QGZVFWFLSA-N 1 0 258.409 4.542 10 30 CJEERO CC(C)c1ccc([C@@H](C)[NH2+]Cc2ccccc2C#N)cc1 ZINC000057569042 330375935 /nfs/dbraw/zinc/37/59/35/330375935.db2.gz OMHFMMJMVQLPET-OAHLLOKOSA-N 1 0 278.399 4.532 10 30 CJEERO CC(C)c1ccc([C@H](C)[NH2+]Cc2ccccc2C#N)cc1 ZINC000057569044 330376004 /nfs/dbraw/zinc/37/60/04/330376004.db2.gz OMHFMMJMVQLPET-HNNXBMFYSA-N 1 0 278.399 4.532 10 30 CJEERO CCCCCCCCCOc1ccc([C@@H](C)[NH3+])cc1 ZINC000059088183 520029219 /nfs/dbraw/zinc/02/92/19/520029219.db2.gz NPISRSPATCKZGV-OAHLLOKOSA-N 1 0 263.425 4.836 10 30 CJEERO CCCCCCC[C@H]([NH2+]C)c1ccc(CC)s1 ZINC000059276859 520068890 /nfs/dbraw/zinc/06/88/90/520068890.db2.gz IIXREFAGLSEXOW-AWEZNQCLSA-N 1 0 253.455 4.932 10 30 CJEERO CCCCCCC[C@@H]([NH2+]C)c1ccc(Cl)cc1 ZINC000059276916 520066920 /nfs/dbraw/zinc/06/69/20/520066920.db2.gz YZXOLZGQKFKKMB-OAHLLOKOSA-N 1 0 253.817 4.961 10 30 CJEERO CCCCCCC[C@@H]([NH2+]C)c1cc(C)sc1C ZINC000059283977 520067035 /nfs/dbraw/zinc/06/70/35/520067035.db2.gz KTFSBRQHGSZXFA-OAHLLOKOSA-N 1 0 253.455 4.986 10 30 CJEERO CCCCCCC[C@H]([NH2+]CC)c1ccc(F)cc1 ZINC000059284940 520067921 /nfs/dbraw/zinc/06/79/21/520067921.db2.gz CXMWDISZDSWSRE-INIZCTEOSA-N 1 0 251.389 4.837 10 30 CJEERO CCCCCCC[C@@H]([NH2+]CC)c1ccc(F)cc1 ZINC000059284943 520066297 /nfs/dbraw/zinc/06/62/97/520066297.db2.gz CXMWDISZDSWSRE-MRXNPFEDSA-N 1 0 251.389 4.837 10 30 CJEERO CC(C)CC[N+](C)(CC#Cc1ccccc1)CCC(C)C ZINC000059383583 717131444 /nfs/dbraw/zinc/13/14/44/717131444.db2.gz XEFLWZDNKDYJOZ-UHFFFAOYSA-N 1 0 286.483 4.577 10 30 CJEERO Cc1ccc(/[NH+]=C/N(C)c2ccc(C)cc2C)c(C)c1 ZINC000065734904 570393186 /nfs/dbraw/zinc/39/31/86/570393186.db2.gz NXSHBRTWVPUISN-XDHOZWIPSA-N 1 0 266.388 4.716 10 30 in-vitro CJEERO CCCC[C@@]1(OCC)C=CC(/[NH+]=C/c2ccccc2)=CC1 ZINC000071791699 176263455 /nfs/dbraw/zinc/26/34/55/176263455.db2.gz LTZQZQSGQBNBFB-MPSQLMGGSA-N 1 0 283.415 4.915 10 30 CJEERO CCCC[C@]1(OCC)C=CC(/[NH+]=C/c2ccccc2)=CC1 ZINC000071791700 176263509 /nfs/dbraw/zinc/26/35/09/176263509.db2.gz LTZQZQSGQBNBFB-YTVAGWOFSA-N 1 0 283.415 4.915 10 30 CJEERO CCCCO[C@@]1(CC)C=CC(/[NH+]=C\c2ccccc2)=CC1 ZINC000071791718 176263389 /nfs/dbraw/zinc/26/33/89/176263389.db2.gz NYFUNUPYZCTHGZ-ZWVASEPXSA-N 1 0 283.415 4.915 10 30 CJEERO C[C@@H](c1ccc(Cl)cc1)[N@H+](C)CCCC(C)(C)C#N ZINC000087608704 260192549 /nfs/dbraw/zinc/19/25/49/260192549.db2.gz QMQSDCSLKBUJBX-ZDUSSCGKSA-N 1 0 278.827 4.663 10 30 CJEERO C[C@H](c1ccc(Cl)cc1)[N@H+](C)CCCC(C)(C)C#N ZINC000087608705 260192566 /nfs/dbraw/zinc/19/25/66/260192566.db2.gz QMQSDCSLKBUJBX-CYBMUJFWSA-N 1 0 278.827 4.663 10 30 CJEERO CC(C)c1ccc([C@@H](C)[NH2+]Cc2cc(C#N)cs2)cc1 ZINC000093492074 265181055 /nfs/dbraw/zinc/18/10/55/265181055.db2.gz QWVJABCZBDZCLT-CYBMUJFWSA-N 1 0 284.428 4.594 10 30 CJEERO CC(C)c1ccc([C@H](C)[NH2+]Cc2cc(C#N)cs2)cc1 ZINC000093492075 265182266 /nfs/dbraw/zinc/18/22/66/265182266.db2.gz QWVJABCZBDZCLT-ZDUSSCGKSA-N 1 0 284.428 4.594 10 30 CJEERO CC(C)Cc1ccc([C@@H](C)[NH2+]Cc2cc(C#N)cs2)cc1 ZINC000093492126 265181761 /nfs/dbraw/zinc/18/17/61/265181761.db2.gz UPWOJKAEOKODNN-CQSZACIVSA-N 1 0 298.455 4.669 10 30 CJEERO CC(C)Cc1ccc([C@H](C)[NH2+]Cc2cc(C#N)cs2)cc1 ZINC000093492127 265181304 /nfs/dbraw/zinc/18/13/04/265181304.db2.gz UPWOJKAEOKODNN-AWEZNQCLSA-N 1 0 298.455 4.669 10 30 CJEERO C[C@H]([NH2+]Cc1cc(C#N)cs1)c1ccc(C(C)(C)C)cc1 ZINC000093492398 265182898 /nfs/dbraw/zinc/18/28/98/265182898.db2.gz BOGYOEGALXMGKL-ZDUSSCGKSA-N 1 0 298.455 4.768 10 30 CJEERO C[C@@H]([NH2+]Cc1cc(C#N)cs1)c1ccc(C(C)(C)C)cc1 ZINC000093492399 265183373 /nfs/dbraw/zinc/18/33/73/265183373.db2.gz BOGYOEGALXMGKL-CYBMUJFWSA-N 1 0 298.455 4.768 10 30 CJEERO CCCCCCCCCCCCCCCCNC(N)=[NH2+] ZINC000095787342 185027782 /nfs/dbraw/zinc/02/77/82/185027782.db2.gz FZRWLIOCKSFGRG-UHFFFAOYSA-N 1 0 283.504 4.951 10 30 CJEERO CCCCCCCCOCCCC[NH2+]C(C)(C)C ZINC000103595281 185851018 /nfs/dbraw/zinc/85/10/18/185851018.db2.gz HPUZLHUNDLOCNK-UHFFFAOYSA-N 1 0 257.462 4.532 10 30 CJEERO CCCCCCCCO[C@@H](C)CCC[NH2+]C(C)(C)C ZINC000103595532 185851135 /nfs/dbraw/zinc/85/11/35/185851135.db2.gz RQVOEDVQJXSKEG-INIZCTEOSA-N 1 0 271.489 4.920 10 30 CJEERO CCCCCCC[C@H](Cc1nc(C)cs1)[NH2+]CCC ZINC000103711450 185855405 /nfs/dbraw/zinc/85/54/05/185855405.db2.gz WTBDZPPRRSGDQX-OAHLLOKOSA-N 1 0 282.497 4.723 10 30 CJEERO CCCCCCCCCCC[C@H](COC)[NH2+]CCC ZINC000103931839 185863938 /nfs/dbraw/zinc/86/39/38/185863938.db2.gz ICQLKUBGLIAPMC-QGZVFWFLSA-N 1 0 271.489 4.922 10 30 CJEERO CCCCCCCCC[C@H](CSC)[NH2+]CCC ZINC000103942308 185866037 /nfs/dbraw/zinc/86/60/37/185866037.db2.gz BJDUWGFTCOAJLB-OAHLLOKOSA-N 1 0 259.503 4.858 10 30 CJEERO CCCCCCC[C@H]([NH2+]CC)c1cc(F)cc(F)c1 ZINC000103944794 185866071 /nfs/dbraw/zinc/86/60/71/185866071.db2.gz WSABLUQOOJPQTQ-INIZCTEOSA-N 1 0 269.379 4.976 10 30 CJEERO CCCCCCC[C@@H]([NH2+]CC)c1cc(F)cc(F)c1 ZINC000103944798 185865754 /nfs/dbraw/zinc/86/57/54/185865754.db2.gz WSABLUQOOJPQTQ-MRXNPFEDSA-N 1 0 269.379 4.976 10 30 CJEERO CCCCCCCC[C@@](C)([NH3+])c1ccc(OC)cc1 ZINC000103949621 185866455 /nfs/dbraw/zinc/86/64/55/185866455.db2.gz JXCZWIUPQXNNNK-QGZVFWFLSA-N 1 0 263.425 4.620 10 30 CJEERO CCCCCCCCOC1(C[NH3+])CCC(CC)CC1 ZINC000103971135 185871484 /nfs/dbraw/zinc/87/14/84/185871484.db2.gz UAMDDCWJSFYGIA-UHFFFAOYSA-N 1 0 269.473 4.661 10 30 CJEERO CCCCCCCO[C@@H]1C[C@H](CCC)CC[C@@H]1[NH2+]C ZINC000103978089 185873183 /nfs/dbraw/zinc/87/31/83/185873183.db2.gz VDAOIQNAEBQKAL-IXDOHACOSA-N 1 0 269.473 4.530 10 30 CJEERO CCCCCCCO[C@H]1C[C@H](CCC)CC[C@@H]1[NH2+]C ZINC000103978095 185873482 /nfs/dbraw/zinc/87/34/82/185873482.db2.gz VDAOIQNAEBQKAL-IKGGRYGDSA-N 1 0 269.473 4.530 10 30 CJEERO CCCCCCCO[C@H]1CCCCC[C@@H]1[NH2+]CCC ZINC000103981697 185874357 /nfs/dbraw/zinc/87/43/57/185874357.db2.gz FMGUWJQRVJSBCP-IRXDYDNUSA-N 1 0 269.473 4.674 10 30 CJEERO CCCCCCCCCCCC[NH2+]CCCCOC ZINC000104010269 185881405 /nfs/dbraw/zinc/88/14/05/185881405.db2.gz GIUQECYKNMTQEU-UHFFFAOYSA-N 1 0 271.489 4.924 10 30 CJEERO CCCCCCCCCC1(C[NH2+]CC)CCOCC1 ZINC000104010835 185881934 /nfs/dbraw/zinc/88/19/34/185881934.db2.gz FVWSQAPMDPQSSJ-UHFFFAOYSA-N 1 0 269.473 4.533 10 30 CJEERO CCCCCCCCCCCCC[NH2+]CCOC ZINC000104012629 185882115 /nfs/dbraw/zinc/88/21/15/185882115.db2.gz MEQMIQQGBUSFKG-UHFFFAOYSA-N 1 0 257.462 4.533 10 30 CJEERO CCCCCCCC[C@H](C[NH3+])Cc1ccccc1C ZINC000104146110 185912061 /nfs/dbraw/zinc/91/20/61/185912061.db2.gz MXKBDFVNWIINFE-KRWDZBQOSA-N 1 0 261.453 4.863 10 30 CJEERO CCCCCCC[C@@H]([NH3+])[C@H]1CCCc2ccccc21 ZINC000104153971 185912987 /nfs/dbraw/zinc/91/29/87/185912987.db2.gz WVWNMDXHNWLWES-ZWKOTPCHSA-N 1 0 259.437 4.794 10 30 CJEERO CCCCCCCCCCCC[N+]1(CC)CCOCC1 ZINC000105353842 717147695 /nfs/dbraw/zinc/14/76/95/717147695.db2.gz XFUVTDJSLXTNCF-UHFFFAOYSA-N 1 0 284.508 4.774 10 30 CJEERO CCCCCCCCC[C@@H](CC(F)(F)F)[NH2+]C ZINC000107686642 186184291 /nfs/dbraw/zinc/18/42/91/186184291.db2.gz VXLQPYSRCQCMAT-LBPRGKRZSA-N 1 0 253.352 4.668 10 30 CJEERO CCCCCCCCC[C@H](CC(F)(F)F)[NH2+]C ZINC000107686646 186184945 /nfs/dbraw/zinc/18/49/45/186184945.db2.gz VXLQPYSRCQCMAT-GFCCVEGCSA-N 1 0 253.352 4.668 10 30 CJEERO CCCCCCC[C@@H](CC(F)(F)F)[NH2+]CCC ZINC000107686729 186184832 /nfs/dbraw/zinc/18/48/32/186184832.db2.gz BUAFMIZWHKRUEO-LBPRGKRZSA-N 1 0 253.352 4.668 10 30 CJEERO CCCCCCC[C@H](CC(F)(F)F)[NH2+]CCC ZINC000107686734 186184647 /nfs/dbraw/zinc/18/46/47/186184647.db2.gz BUAFMIZWHKRUEO-GFCCVEGCSA-N 1 0 253.352 4.668 10 30 CJEERO CCCCCCC[C@H](C[NH2+]CC)Cc1ccccc1 ZINC000110182322 186287891 /nfs/dbraw/zinc/28/78/91/186287891.db2.gz CEWMCQFAOLPUBN-SFHVURJKSA-N 1 0 261.453 4.815 10 30 CJEERO CCCCCCC[C@@H](C[NH2+]CC)Cc1ccccc1 ZINC000110182325 186288084 /nfs/dbraw/zinc/28/80/84/186288084.db2.gz CEWMCQFAOLPUBN-GOSISDBHSA-N 1 0 261.453 4.815 10 30 CJEERO CCCCCCCCCC[C@]1(C[NH2+]CC)CCOC1 ZINC000110213353 186288811 /nfs/dbraw/zinc/28/88/11/186288811.db2.gz CYQGFIGIXSZLDS-QGZVFWFLSA-N 1 0 269.473 4.533 10 30 CJEERO CCCCCCCCCC[C@@]1(C[NH2+]CC)CCOC1 ZINC000110213355 186288480 /nfs/dbraw/zinc/28/84/80/186288480.db2.gz CYQGFIGIXSZLDS-KRWDZBQOSA-N 1 0 269.473 4.533 10 30 CJEERO CCCCCCCCC[C@]1(C[NH2+]CCC)CCOC1 ZINC000110213395 186289068 /nfs/dbraw/zinc/28/90/68/186289068.db2.gz CCYGREKAFGEYLO-QGZVFWFLSA-N 1 0 269.473 4.533 10 30 CJEERO CCCCCCCCC[C@@]1(C[NH2+]CCC)CCOC1 ZINC000110213396 186288973 /nfs/dbraw/zinc/28/89/73/186288973.db2.gz CCYGREKAFGEYLO-KRWDZBQOSA-N 1 0 269.473 4.533 10 30 CJEERO CCCCCCC[C@H]([NH2+]CC)c1ccccc1OC ZINC000110446468 186296276 /nfs/dbraw/zinc/29/62/76/186296276.db2.gz MUHDSIQNXATHOD-INIZCTEOSA-N 1 0 263.425 4.706 10 30 CJEERO CCCCCCC[C@@H]([NH2+]CC)c1ccccc1OC ZINC000110446469 186296214 /nfs/dbraw/zinc/29/62/14/186296214.db2.gz MUHDSIQNXATHOD-MRXNPFEDSA-N 1 0 263.425 4.706 10 30 CJEERO CCCCCCC[C@H]([NH3+])c1ccc(F)cc1Cl ZINC000110462932 186297651 /nfs/dbraw/zinc/29/76/51/186297651.db2.gz SJKDSGHJJKDUMS-AWEZNQCLSA-N 1 0 257.780 4.839 10 30 CJEERO CCCCCCC[C@@H]([NH3+])c1ccc(F)cc1Cl ZINC000110462935 186297538 /nfs/dbraw/zinc/29/75/38/186297538.db2.gz SJKDSGHJJKDUMS-CQSZACIVSA-N 1 0 257.780 4.839 10 30 CJEERO CCCCCCCC[C@@H](COCCC)[NH2+]CCC ZINC000110518397 186301168 /nfs/dbraw/zinc/30/11/68/186301168.db2.gz YMOKQZKYLZHEEW-INIZCTEOSA-N 1 0 257.462 4.532 10 30 CJEERO CCCCCCCC[C@H](COCCC)[NH2+]CCC ZINC000110518400 186301383 /nfs/dbraw/zinc/30/13/83/186301383.db2.gz YMOKQZKYLZHEEW-MRXNPFEDSA-N 1 0 257.462 4.532 10 30 CJEERO CCCCCCC[N+](C)(C)[C@@H]1C[C@H](C(C)C)CC[C@@]1(C)O ZINC000111351781 717148234 /nfs/dbraw/zinc/14/82/34/717148234.db2.gz DIJKBRDXKVVKLG-GUDVDZBRSA-N 1 0 298.535 4.609 10 30 CJEERO CCCCCCC[N+](C)(C)[C@@H]1C[C@@H](C(C)C)CC[C@@]1(C)O ZINC000111351786 717148184 /nfs/dbraw/zinc/14/81/84/717148184.db2.gz DIJKBRDXKVVKLG-IPMKNSEASA-N 1 0 298.535 4.609 10 30 CJEERO CCCCCCC[C@@H]([NH2+]CCC)c1cc(C)ccn1 ZINC000111763138 186455006 /nfs/dbraw/zinc/45/50/06/186455006.db2.gz XTRSZLGOJMLSMF-MRXNPFEDSA-N 1 0 262.441 4.791 10 30 CJEERO CCCCCCCCCC[C@@H](O)C[N+](C)(C)CCCC ZINC000117279730 717150324 /nfs/dbraw/zinc/15/03/24/717150324.db2.gz PQKVYEBVPKOPNJ-GOSISDBHSA-N 1 0 286.524 4.755 10 30 CJEERO CCCCCCCCCC[C@H](O)C[N+](C)(C)CCCC ZINC000117279732 717150028 /nfs/dbraw/zinc/15/00/28/717150028.db2.gz PQKVYEBVPKOPNJ-SFHVURJKSA-N 1 0 286.524 4.755 10 30 CJEERO CCCCCCCCOC[N+](C)(C)Cc1ccccc1 ZINC000137493006 717151442 /nfs/dbraw/zinc/15/14/42/717151442.db2.gz NWIMABHCSRRNBT-UHFFFAOYSA-N 1 0 278.460 4.598 10 30 CJEERO CC(C)c1ccc([C@@H](C)[NH2+]CCCC(C)(C)C#N)cc1 ZINC000174809899 333007802 /nfs/dbraw/zinc/00/78/02/333007802.db2.gz AOBMERBSCOVZKU-OAHLLOKOSA-N 1 0 272.436 4.791 10 30 CJEERO CC(C)c1ccc([C@H](C)[NH2+]CCCC(C)(C)C#N)cc1 ZINC000174809910 333007840 /nfs/dbraw/zinc/00/78/40/333007840.db2.gz AOBMERBSCOVZKU-HNNXBMFYSA-N 1 0 272.436 4.791 10 30 CJEERO CC(C)c1ccc([C@@H](C)[NH2+]Cc2ccc(F)c(C#N)c2)cc1 ZINC000177504997 261358356 /nfs/dbraw/zinc/35/83/56/261358356.db2.gz XIAYYWHNIINUIA-CQSZACIVSA-N 1 0 296.389 4.672 10 30 CJEERO CC(C)c1ccc([C@H](C)[NH2+]Cc2ccc(F)c(C#N)c2)cc1 ZINC000177505017 261358543 /nfs/dbraw/zinc/35/85/43/261358543.db2.gz XIAYYWHNIINUIA-AWEZNQCLSA-N 1 0 296.389 4.672 10 30 CJEERO Cc1ccc([C@@H]([NH2+]CCCCC#N)c2ccccc2)c(C)c1 ZINC000180429327 260101756 /nfs/dbraw/zinc/10/17/56/260101756.db2.gz JPLFZGPYCCBNGS-FQEVSTJZSA-N 1 0 292.426 4.676 10 30 CJEERO C[C@H]([NH2+][C@@H]1CCC[C@H](C#N)C1)c1ccc2ccccc2c1 ZINC000185756089 333148165 /nfs/dbraw/zinc/14/81/65/333148165.db2.gz BOTFFOITBCNPDI-YZVOILCLSA-N 1 0 278.399 4.573 10 30 CJEERO C[C@H]([NH2+][C@H]1CCC[C@H](C#N)C1)c1ccc2ccccc2c1 ZINC000185756128 333148070 /nfs/dbraw/zinc/14/80/70/333148070.db2.gz BOTFFOITBCNPDI-DOXZYTNZSA-N 1 0 278.399 4.573 10 30 CJEERO CCCC=C(NC(=[NH2+])c1ccc(C)cc1)c1ccc(C)cc1 ZINC000196147390 262260515 /nfs/dbraw/zinc/26/05/15/262260515.db2.gz CXMTVZQQMACZDX-KPSZGOFPSA-N 1 0 292.426 4.850 10 30 CJEERO CCCCCCCCCOC[N+](CC)(CC)CC ZINC000205592553 717160186 /nfs/dbraw/zinc/16/01/86/717160186.db2.gz DMQKFQDHUFGUTP-UHFFFAOYSA-N 1 0 258.470 4.588 10 30 CJEERO CC(C)(C)[C@H]1CCCC[C@H]1[NH2+]CC(C)(C)CCC#N ZINC000229674641 333307507 /nfs/dbraw/zinc/30/75/07/333307507.db2.gz FEMOFZHUZYLYCS-LSDHHAIUSA-N 1 0 264.457 4.511 10 30 CJEERO CC(C)(C)[C@H]1CCCC[C@@H]1[NH2+]CC(C)(C)CCC#N ZINC000229674647 333307613 /nfs/dbraw/zinc/30/76/13/333307613.db2.gz FEMOFZHUZYLYCS-GJZGRUSLSA-N 1 0 264.457 4.511 10 30 CJEERO CC(C)(C)[C@@H]1CCCC[C@H]1[NH2+]CC(C)(C)CCC#N ZINC000229674655 260136911 /nfs/dbraw/zinc/13/69/11/260136911.db2.gz FEMOFZHUZYLYCS-HUUCEWRRSA-N 1 0 264.457 4.511 10 30 CJEERO CC(C)(C)[C@@H]1CCCC[C@@H]1[NH2+]CC(C)(C)CCC#N ZINC000229674666 333307643 /nfs/dbraw/zinc/30/76/43/333307643.db2.gz FEMOFZHUZYLYCS-CABCVRRESA-N 1 0 264.457 4.511 10 30 CJEERO CCc1ccc([C@@H](C)[NH2+]CCCCC(C)(C)C#N)cc1 ZINC000234138748 333358513 /nfs/dbraw/zinc/35/85/13/333358513.db2.gz VENUEWLVQCJAGI-OAHLLOKOSA-N 1 0 272.436 4.620 10 30 CJEERO CCc1ccc([C@H](C)[NH2+]CCCCC(C)(C)C#N)cc1 ZINC000234151856 333358422 /nfs/dbraw/zinc/35/84/22/333358422.db2.gz VENUEWLVQCJAGI-HNNXBMFYSA-N 1 0 272.436 4.620 10 30 CJEERO C[C@@H]([NH2+]CCCCC(C)(C)C#N)c1ccc(Cl)s1 ZINC000235193032 333366490 /nfs/dbraw/zinc/36/64/90/333366490.db2.gz LZPOUKKJKJAOCX-LLVKDONJSA-N 1 0 284.856 4.772 10 30 CJEERO C[C@H]([NH2+]CCCCC(C)(C)C#N)c1ccc(Cl)s1 ZINC000235506731 333370303 /nfs/dbraw/zinc/37/03/03/333370303.db2.gz LZPOUKKJKJAOCX-NSHDSACASA-N 1 0 284.856 4.772 10 30 CJEERO C[C@H]([NH2+]CCCCC(C)(C)C#N)c1cccc(Cl)c1 ZINC000235506786 333370241 /nfs/dbraw/zinc/37/02/41/333370241.db2.gz UITHZWKPJIKZIX-ZDUSSCGKSA-N 1 0 278.827 4.711 10 30 CJEERO C[C@H]([NH2+][C@H]1CCC[C@@H](C#N)C1)c1ccc2ccccc2c1 ZINC000248713461 334314501 /nfs/dbraw/zinc/31/45/01/334314501.db2.gz BOTFFOITBCNPDI-KHYOSLBOSA-N 1 0 278.399 4.573 10 30 CJEERO C[C@H]([NH2+][C@@H]1CCC[C@@H](C#N)C1)c1ccc2ccccc2c1 ZINC000248713466 334314400 /nfs/dbraw/zinc/31/44/00/334314400.db2.gz BOTFFOITBCNPDI-QMTMVMCOSA-N 1 0 278.399 4.573 10 30 CJEERO