smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccc2[nH+]c(NCCc3[nH]cc[nH+]3)cc(C)c2c1 ZINC000824939769 1129307465 /nfs/dbraw/zinc/30/74/65/1129307465.db2.gz JNYJNRJDBSKLCU-UHFFFAOYSA-N 2 2 298.415 3.643 50 0 CHAALP CCCn1c(C)c[nH+]c1[C@H]1CC[N@H+](CC2CCCCC2)C1 ZINC000581816039 1129625480 /nfs/dbraw/zinc/62/54/80/1129625480.db2.gz MLOWPLISZQXJSA-KRWDZBQOSA-N 2 2 289.467 3.971 50 0 CHAALP CCCn1c(C)c[nH+]c1[C@H]1CC[N@@H+](CC2CCCCC2)C1 ZINC000581816039 1129625481 /nfs/dbraw/zinc/62/54/81/1129625481.db2.gz MLOWPLISZQXJSA-KRWDZBQOSA-N 2 2 289.467 3.971 50 0 CHAALP CC(C)n1cc[nH+]c1-c1cccc([C@H](C)[NH+](C)C)c1 ZINC000096131651 185103853 /nfs/dbraw/zinc/10/38/53/185103853.db2.gz MBRLLNKDOBMOHE-ZDUSSCGKSA-N 2 2 257.381 3.754 50 0 CHAALP Fc1ccc(-c2[nH+]ccn2CC[NH+]2CCCCCC2)cc1 ZINC000072426000 567902532 /nfs/dbraw/zinc/90/25/32/567902532.db2.gz BKADTXBZECOJAK-UHFFFAOYSA-N 2 2 287.382 3.565 50 0 CHAALP Cc1[nH+]ccn1CC[N@@H+]1CCCC[C@@H]1c1ccc(F)cc1 ZINC000244811494 570320778 /nfs/dbraw/zinc/32/07/78/570320778.db2.gz SDTOGCXUMXSOFT-QGZVFWFLSA-N 2 2 287.382 3.558 50 0 CHAALP Cc1[nH+]ccn1CC[N@H+]1CCCC[C@@H]1c1ccc(F)cc1 ZINC000244811494 570320784 /nfs/dbraw/zinc/32/07/84/570320784.db2.gz SDTOGCXUMXSOFT-QGZVFWFLSA-N 2 2 287.382 3.558 50 0 CHAALP c1cn(CCC[NH+]2CCC(CCc3ccccc3)CC2)c[nH+]1 ZINC000095986314 185056190 /nfs/dbraw/zinc/05/61/90/185056190.db2.gz PAOWDRUEPAEONY-UHFFFAOYSA-N 2 2 297.446 3.618 50 0 CHAALP CC[C@H](CC[NH2+]Cc1ccc(C)o1)[NH2+]Cc1ccc(C)o1 ZINC000008481608 170337421 /nfs/dbraw/zinc/33/74/21/170337421.db2.gz DLQMXCFABCMHSV-OAHLLOKOSA-N 2 2 290.407 3.538 50 0 CHAALP CC[NH+](CC)CCCNc1cc(-c2ccccc2)[nH+]c(C)n1 ZINC000008614181 170343019 /nfs/dbraw/zinc/34/30/19/170343019.db2.gz NLWFSDDCYHFGAS-UHFFFAOYSA-N 2 2 298.434 3.596 50 0 CHAALP Cc1ccc(C[NH2+]CCCc2[nH]c3ccccc3[nH+]2)s1 ZINC000035287270 172104879 /nfs/dbraw/zinc/10/48/79/172104879.db2.gz NIQJDZWKEYKMAG-UHFFFAOYSA-N 2 2 285.416 3.655 50 0 CHAALP CC(C)(C)c1[nH+]ccn1CC1CC[NH+](C2CCCC2)CC1 ZINC000071639309 176238644 /nfs/dbraw/zinc/23/86/44/176238644.db2.gz XMVVEUNAPPPVTN-UHFFFAOYSA-N 2 2 289.467 3.835 50 0 CHAALP C[C@@H]([NH2+]Cc1c[nH+]c2n1CCCC2)C(C)(C)c1ccccc1 ZINC000375268325 329002544 /nfs/dbraw/zinc/00/25/44/329002544.db2.gz MVWCAOWBYVGKNQ-OAHLLOKOSA-N 2 2 297.446 3.675 50 0 CHAALP C[NH+](C)CCNc1cc(-c2cccs2)[nH+]c2ccccc12 ZINC000000088020 567817852 /nfs/dbraw/zinc/81/78/52/567817852.db2.gz SHDLOADGXCJRFC-UHFFFAOYSA-N 2 2 297.427 3.937 50 0 CHAALP C[C@@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)cc1)c1ccccc1F ZINC000032735874 567867868 /nfs/dbraw/zinc/86/78/68/567867868.db2.gz ULOPAHKPKNSJLU-CQSZACIVSA-N 2 2 295.361 3.862 50 0 CHAALP Cc1[nH]cc(-c2cccc([C@H](C)[NH+]3CCCC3)c2)[nH+]1 ZINC000065387960 567898917 /nfs/dbraw/zinc/89/89/17/567898917.db2.gz KFQWMXSEPHNTBU-LBPRGKRZSA-N 2 2 255.365 3.542 50 0 CHAALP C[C@H](c1cccc(-c2[nH+]cnc3[nH]ccc32)c1)[NH+]1CCCC1 ZINC000065506755 567899541 /nfs/dbraw/zinc/89/95/41/567899541.db2.gz JNVBZYJGZDTSGP-CYBMUJFWSA-N 2 2 292.386 3.782 50 0 CHAALP CCn1c[nH+]cc1Cn1cc[nH+]c1-c1ccc(SC)cc1 ZINC000072447776 567902655 /nfs/dbraw/zinc/90/26/55/567902655.db2.gz OHFOWMVPHIEYQS-UHFFFAOYSA-N 2 2 298.415 3.537 50 0 CHAALP C/C(=C/c1ccccc1)C[NH2+]C[C@H]1CCCn2cc(C)[nH+]c21 ZINC000084257748 1126807422 /nfs/dbraw/zinc/80/74/22/1126807422.db2.gz LNNPJIYSOMRKNJ-VHUCWBOISA-N 2 2 295.430 3.762 50 0 CHAALP CCn1cc[nH+]c1[C@H]1CCC[N@H+](Cc2ccc(C)c(C)c2)C1 ZINC000091493677 180171016 /nfs/dbraw/zinc/17/10/16/180171016.db2.gz XOVDNLQRONKAFK-SFHVURJKSA-N 2 2 297.446 3.899 50 0 CHAALP CCn1cc[nH+]c1[C@H]1CCC[N@@H+](Cc2ccc(C)c(C)c2)C1 ZINC000091493677 180171019 /nfs/dbraw/zinc/17/10/19/180171019.db2.gz XOVDNLQRONKAFK-SFHVURJKSA-N 2 2 297.446 3.899 50 0 CHAALP CCn1cc[nH+]c1[C@@H]1CCC[N@H+](Cc2ccc(C)c(C)c2)C1 ZINC000091493675 180171619 /nfs/dbraw/zinc/17/16/19/180171619.db2.gz XOVDNLQRONKAFK-GOSISDBHSA-N 2 2 297.446 3.899 50 0 CHAALP CCn1cc[nH+]c1[C@@H]1CCC[N@@H+](Cc2ccc(C)c(C)c2)C1 ZINC000091493675 180171620 /nfs/dbraw/zinc/17/16/20/180171620.db2.gz XOVDNLQRONKAFK-GOSISDBHSA-N 2 2 297.446 3.899 50 0 CHAALP Cc1ccc(C(C)(C)C[C@@H](C)[NH2+]CCCn2cc[nH+]c2)o1 ZINC000022077568 171352694 /nfs/dbraw/zinc/35/26/94/171352694.db2.gz NFUSOXFFLYAWQL-CQSZACIVSA-N 2 2 289.423 3.521 50 0 CHAALP Cc1ccsc1C[NH2+]CCCc1[nH]c2ccccc2[nH+]1 ZINC000035287271 172105052 /nfs/dbraw/zinc/10/50/52/172105052.db2.gz SMGRYYSDKHJZCF-UHFFFAOYSA-N 2 2 285.416 3.655 50 0 CHAALP Cc1cccc2[nH]c(C3CCN(c4cc[nH+]cc4)CC3)[nH+]c21 ZINC000077472046 567905635 /nfs/dbraw/zinc/90/56/35/567905635.db2.gz HSENBHBUDVUQOX-UHFFFAOYSA-N 2 2 292.386 3.650 50 0 CHAALP CC[NH+](CC)C1CC[NH+](Cc2ccc3ccccc3n2)CC1 ZINC000071914555 176298565 /nfs/dbraw/zinc/29/85/65/176298565.db2.gz GOLZKCWRVPXYNF-UHFFFAOYSA-N 2 2 297.446 3.541 50 0 CHAALP c1coc(C[N@H+]2CCC[C@H](Cc3[nH]c4ccccc4[nH+]3)C2)c1 ZINC000072165706 176331137 /nfs/dbraw/zinc/33/11/37/176331137.db2.gz XWGGGNYLTWZKRT-CQSZACIVSA-N 2 2 295.386 3.611 50 0 CHAALP c1coc(C[N@@H+]2CCC[C@H](Cc3[nH]c4ccccc4[nH+]3)C2)c1 ZINC000072165706 176331139 /nfs/dbraw/zinc/33/11/39/176331139.db2.gz XWGGGNYLTWZKRT-CQSZACIVSA-N 2 2 295.386 3.611 50 0 CHAALP C/C(=C\c1ccccc1)C[NH2+]C[C@@H]1CCCn2cc(C)[nH+]c21 ZINC000098052807 330455919 /nfs/dbraw/zinc/45/59/19/330455919.db2.gz LNNPJIYSOMRKNJ-OTMARIDSSA-N 2 2 295.430 3.762 50 0 CHAALP CC[C@@H]([NH2+]C[C@H]1CCCn2cc[nH+]c21)c1ccc(F)cc1 ZINC000084734073 566887728 /nfs/dbraw/zinc/88/77/28/566887728.db2.gz DSHLPNCDNJEMLA-GDBMZVCRSA-N 2 2 287.382 3.641 50 0 CHAALP Clc1ccc(C[NH+]2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000000182740 567821642 /nfs/dbraw/zinc/82/16/42/567821642.db2.gz NYMIRQOSMIXFHE-UHFFFAOYSA-N 2 2 292.854 3.790 50 0 CHAALP C[C@H](c1[nH+]ccn1CCC1CC[NH+](C)CC1)c1ccccc1 ZINC000071765644 567901711 /nfs/dbraw/zinc/90/17/11/567901711.db2.gz IXABWTGHUYUHMF-INIZCTEOSA-N 2 2 297.446 3.767 50 0 CHAALP Cc1cccc2[nH+]c([C@@H]3CCCN(c4cc[nH+]cc4)C3)[nH]c21 ZINC000077471555 567905560 /nfs/dbraw/zinc/90/55/60/567905560.db2.gz JLUHSTOHZCRICI-CQSZACIVSA-N 2 2 292.386 3.650 50 0 CHAALP Cc1cccc2[nH]c([C@@H]3CCCN(c4cc[nH+]cc4)C3)[nH+]c21 ZINC000077471555 567905562 /nfs/dbraw/zinc/90/55/62/567905562.db2.gz JLUHSTOHZCRICI-CQSZACIVSA-N 2 2 292.386 3.650 50 0 CHAALP CCCCn1cc[nH+]c1[C@@H]1CCCN(c2[nH+]cccc2C)C1 ZINC000095361543 567909543 /nfs/dbraw/zinc/90/95/43/567909543.db2.gz BVCJDJRHJFYIFF-MRXNPFEDSA-N 2 2 298.434 3.771 50 0 CHAALP Cc1ccc(CCn2cc(C[NH+](C)C)c3ccccc32)c[nH+]1 ZINC000075567337 570355741 /nfs/dbraw/zinc/35/57/41/570355741.db2.gz CPRXWGYEIWDIDS-UHFFFAOYSA-N 2 2 293.414 3.649 50 0 CHAALP C[N@H+](C1CCCCC1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000000227459 1129738143 /nfs/dbraw/zinc/73/81/43/1129738143.db2.gz FDMCTVBIIKAPAH-UHFFFAOYSA-N 2 2 286.463 3.916 50 0 CHAALP C[N@@H+](C1CCCCC1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000000227459 1129738146 /nfs/dbraw/zinc/73/81/46/1129738146.db2.gz FDMCTVBIIKAPAH-UHFFFAOYSA-N 2 2 286.463 3.916 50 0 CHAALP CC(C)(C)[C@@H](Cn1cc[nH+]c1)[NH2+]Cc1ccc(Cl)s1 ZINC000037156076 1132005892 /nfs/dbraw/zinc/00/58/92/1132005892.db2.gz IMUDOTGJWJGXFC-GFCCVEGCSA-N 2 2 297.855 3.803 50 0 CHAALP Cc1cn2c([nH+]1)[C@H](C[NH2+][C@@H](C)CCc1ccccc1)CCC2 ZINC000095402204 184968228 /nfs/dbraw/zinc/96/82/28/184968228.db2.gz VOGUPXQIKUDKHM-YJBOKZPZSA-N 2 2 297.446 3.680 50 0 CHAALP CC(C)CC[NH+](CCC(C)C)C[C@@H]1CCCCC[NH2+]1 ZINC000039706271 174171426 /nfs/dbraw/zinc/17/14/26/174171426.db2.gz FHUGWLMGVKKUOL-KRWDZBQOSA-N 2 2 268.489 3.913 50 0 CHAALP Cc1cc(-c2ccc([C@@H](C)[NH+]3CCOCC3)cc2)cc(C)[nH+]1 ZINC000534647314 328342686 /nfs/dbraw/zinc/34/26/86/328342686.db2.gz PACSFKWHBNQFQN-MRXNPFEDSA-N 2 2 296.414 3.759 50 0 CHAALP C[C@H]([NH2+]Cc1c[nH+]c2n1CCCC2)C(C)(C)c1ccccc1 ZINC000375268324 329002391 /nfs/dbraw/zinc/00/23/91/329002391.db2.gz MVWCAOWBYVGKNQ-HNNXBMFYSA-N 2 2 297.446 3.675 50 0 CHAALP c1ccc(C[N@@H+]2CCC[C@H]([NH2+]C3CCCCCC3)C2)cc1 ZINC000036904544 567007685 /nfs/dbraw/zinc/00/76/85/567007685.db2.gz DBGGASDASAGILN-IBGZPJMESA-N 2 2 286.463 3.963 50 0 CHAALP c1ccc(C[N@H+]2CCC[C@H]([NH2+]C3CCCCCC3)C2)cc1 ZINC000036904544 567007689 /nfs/dbraw/zinc/00/76/89/567007689.db2.gz DBGGASDASAGILN-IBGZPJMESA-N 2 2 286.463 3.963 50 0 CHAALP CCC[NH+]1CCC(Cn2cc[nH+]c2-c2ccsc2)CC1 ZINC000067727499 567197368 /nfs/dbraw/zinc/19/73/68/567197368.db2.gz CPAGGJOPQLLBHK-UHFFFAOYSA-N 2 2 289.448 3.734 50 0 CHAALP C[NH+](C)[C@H](Cn1cc[nH+]c1C1CC1)c1ccccc1Cl ZINC000072426922 567902457 /nfs/dbraw/zinc/90/24/57/567902457.db2.gz DEKDWHWAJOTBPG-OAHLLOKOSA-N 2 2 289.810 3.717 50 0 CHAALP c1cc(C2CCCC2)sc1C[N@@H+]1C[C@H]2CC[C@@H](C1)[NH2+]C2 ZINC000097259155 567910361 /nfs/dbraw/zinc/91/03/61/567910361.db2.gz KFFMSPHEUQOQHL-ZFWWWQNUSA-N 2 2 290.476 3.590 50 0 CHAALP c1cc(C2CCCC2)sc1C[N@H+]1C[C@H]2CC[C@@H](C1)[NH2+]C2 ZINC000097259155 567910362 /nfs/dbraw/zinc/91/03/62/567910362.db2.gz KFFMSPHEUQOQHL-ZFWWWQNUSA-N 2 2 290.476 3.590 50 0 CHAALP Cc1[nH+]ccn1CC[N@@H+]1CCCC[C@H]1c1ccc(F)cc1 ZINC000244811493 570321087 /nfs/dbraw/zinc/32/10/87/570321087.db2.gz SDTOGCXUMXSOFT-KRWDZBQOSA-N 2 2 287.382 3.558 50 0 CHAALP Cc1[nH+]ccn1CC[N@H+]1CCCC[C@H]1c1ccc(F)cc1 ZINC000244811493 570321088 /nfs/dbraw/zinc/32/10/88/570321088.db2.gz SDTOGCXUMXSOFT-KRWDZBQOSA-N 2 2 287.382 3.558 50 0 CHAALP Cc1ccc2[nH+]c(NC[C@@H]3CC[N@@H+](C4CC4)C3)cc(C)c2c1 ZINC000825206802 1129314702 /nfs/dbraw/zinc/31/47/02/1129314702.db2.gz OTLJRMDAUSEHDM-HNNXBMFYSA-N 2 2 295.430 3.748 50 0 CHAALP Cc1ccc2[nH+]c(NC[C@@H]3CC[N@H+](C4CC4)C3)cc(C)c2c1 ZINC000825206802 1129314706 /nfs/dbraw/zinc/31/47/06/1129314706.db2.gz OTLJRMDAUSEHDM-HNNXBMFYSA-N 2 2 295.430 3.748 50 0 CHAALP CCCn1c(C)c[nH+]c1[C@@H]1CC[N@H+](CC2CCCCC2)C1 ZINC000581816046 1129625768 /nfs/dbraw/zinc/62/57/68/1129625768.db2.gz MLOWPLISZQXJSA-QGZVFWFLSA-N 2 2 289.467 3.971 50 0 CHAALP CCCn1c(C)c[nH+]c1[C@@H]1CC[N@@H+](CC2CCCCC2)C1 ZINC000581816046 1129625771 /nfs/dbraw/zinc/62/57/71/1129625771.db2.gz MLOWPLISZQXJSA-QGZVFWFLSA-N 2 2 289.467 3.971 50 0 CHAALP c1cn(-c2ccccc2C[NH2+]CCCc2ccccc2)c[nH+]1 ZINC000952872251 1132016074 /nfs/dbraw/zinc/01/60/74/1132016074.db2.gz LKDTVUWDIFSMOM-UHFFFAOYSA-N 2 2 291.398 3.595 50 0 CHAALP CC(C)[C@@H](CC[NH2+]CC[NH+](C)C)c1ccc(Cl)cc1 ZINC000020588559 171259974 /nfs/dbraw/zinc/25/99/74/171259974.db2.gz GSIMJBKUNUUXIX-MRXNPFEDSA-N 2 2 282.859 3.621 50 0 CHAALP C[C@H](c1cccc(-c2[nH+]ccn2Cc2ccoc2)c1)[NH+](C)C ZINC000067804457 567900684 /nfs/dbraw/zinc/90/06/84/567900684.db2.gz JWWNUKHQIDSZMC-CQSZACIVSA-N 2 2 295.386 3.814 50 0 CHAALP CC[C@H](C)[N@H+](Cc1c[nH+]c(C)[nH]1)Cc1ccc(C)cc1 ZINC000055099136 570240368 /nfs/dbraw/zinc/24/03/68/570240368.db2.gz MOPYQLMODYTHTA-AWEZNQCLSA-N 2 2 271.408 3.827 50 0 CHAALP CC[C@H](C)[N@@H+](Cc1c[nH+]c(C)[nH]1)Cc1ccc(C)cc1 ZINC000055099136 570240371 /nfs/dbraw/zinc/24/03/71/570240371.db2.gz MOPYQLMODYTHTA-AWEZNQCLSA-N 2 2 271.408 3.827 50 0 CHAALP C[NH+]1CCC(c2[nH+]ccn2CCC2=CCCCC2)CC1 ZINC000067966145 570401208 /nfs/dbraw/zinc/40/12/08/570401208.db2.gz XEQQTLJYICIGOZ-UHFFFAOYSA-N 2 2 273.424 3.583 50 0 CHAALP Fc1ccccc1C[NH2+]C1CC[NH+](Cc2ccccc2)CC1 ZINC000000216060 1129737087 /nfs/dbraw/zinc/73/70/87/1129737087.db2.gz VOYMKYCXKDNTQB-UHFFFAOYSA-N 2 2 298.405 3.580 50 0 CHAALP Cc1c(C[N@@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)[nH]c2ccccc12 ZINC000670473776 567197607 /nfs/dbraw/zinc/19/76/07/567197607.db2.gz VCWUUOYXKVWLKF-CQSZACIVSA-N 2 2 294.402 3.579 50 0 CHAALP Cc1c(C[N@H+]2CCC[C@@H](c3[nH]cc[nH+]3)C2)[nH]c2ccccc12 ZINC000670473776 567197624 /nfs/dbraw/zinc/19/76/24/567197624.db2.gz VCWUUOYXKVWLKF-CQSZACIVSA-N 2 2 294.402 3.579 50 0 CHAALP C[C@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)cc1)c1ccccc1 ZINC000032819263 567869040 /nfs/dbraw/zinc/86/90/40/567869040.db2.gz XTNGALBJROLALQ-HNNXBMFYSA-N 2 2 277.371 3.723 50 0 CHAALP C[C@@H](c1ccc(-c2[nH+]ccn2Cc2ccco2)cc1)[NH+](C)C ZINC000067886056 567900591 /nfs/dbraw/zinc/90/05/91/567900591.db2.gz HGOVIVDEWYLDGZ-AWEZNQCLSA-N 2 2 295.386 3.814 50 0 CHAALP C[C@@H]([NH2+]C1CC[NH+](Cc2ccccn2)CC1)C1=CCCCC1 ZINC000067446881 570246329 /nfs/dbraw/zinc/24/63/29/570246329.db2.gz RFQIEKYFSRHAEV-MRXNPFEDSA-N 2 2 299.462 3.525 50 0 CHAALP CC(C)=CCC/C(C)=C/C[N@@H+]1CCc2[nH+]c(C)[nH]c2C1 ZINC000820389844 1121896310 /nfs/dbraw/zinc/89/63/10/1121896310.db2.gz JTXBZZOGVZLZCS-RIYZIHGNSA-N 2 2 273.424 3.769 50 0 CHAALP CC(C)=CCC/C(C)=C/C[N@H+]1CCc2[nH+]c(C)[nH]c2C1 ZINC000820389844 1121896315 /nfs/dbraw/zinc/89/63/15/1121896315.db2.gz JTXBZZOGVZLZCS-RIYZIHGNSA-N 2 2 273.424 3.769 50 0 CHAALP [NH3+][C@H](c1ccc(Cl)cc1)[C@H]([NH3+])c1ccc(Cl)cc1 ZINC000021303921 171301559 /nfs/dbraw/zinc/30/15/59/171301559.db2.gz HHPPUZSHKRJDIW-ZIAGYGMSSA-N 2 2 281.186 3.693 50 0 CHAALP Cc1[nH]c(-c2ccc([C@@H](C)[NH+]3CCCC3)cc2)c(C)[nH+]1 ZINC000426667745 566990924 /nfs/dbraw/zinc/99/09/24/566990924.db2.gz ZNEHTJYRYKWOPZ-CYBMUJFWSA-N 2 2 269.392 3.850 50 0 CHAALP C[C@H]1CCCN(c2cc[nH+]c(C[N@@H+]3CCC[C@H](C)C3)c2)C1 ZINC000095446880 567134731 /nfs/dbraw/zinc/13/47/31/567134731.db2.gz ZTKMJXOZSKARBH-HOTGVXAUSA-N 2 2 287.451 3.550 50 0 CHAALP C[C@H]1CCCN(c2cc[nH+]c(C[N@H+]3CCC[C@H](C)C3)c2)C1 ZINC000095446880 567134732 /nfs/dbraw/zinc/13/47/32/567134732.db2.gz ZTKMJXOZSKARBH-HOTGVXAUSA-N 2 2 287.451 3.550 50 0 CHAALP Fc1ccccc1C[NH+]1CCC([NH+]2CCCCCC2)CC1 ZINC000000316685 567825308 /nfs/dbraw/zinc/82/53/08/567825308.db2.gz PMWXHDWMZBAWFE-UHFFFAOYSA-N 2 2 290.426 3.666 50 0 CHAALP C[C@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)cc1)c1ccccc1F ZINC000032735875 567868087 /nfs/dbraw/zinc/86/80/87/567868087.db2.gz ULOPAHKPKNSJLU-AWEZNQCLSA-N 2 2 295.361 3.862 50 0 CHAALP C(CC1CCCC1)C[N@@H+]1CCC[C@H]([NH+]2CCCC2)C1 ZINC000019221983 567877605 /nfs/dbraw/zinc/87/76/05/567877605.db2.gz FJOZOAVBQUVKAF-KRWDZBQOSA-N 2 2 264.457 3.517 50 0 CHAALP C(CC1CCCC1)C[N@H+]1CCC[C@H]([NH+]2CCCC2)C1 ZINC000019221983 567877607 /nfs/dbraw/zinc/87/76/07/567877607.db2.gz FJOZOAVBQUVKAF-KRWDZBQOSA-N 2 2 264.457 3.517 50 0 CHAALP CC[C@@H](C)[N@H+](Cc1c[nH+]c(C)[nH]1)Cc1ccc(C)cc1 ZINC000055099134 570240519 /nfs/dbraw/zinc/24/05/19/570240519.db2.gz MOPYQLMODYTHTA-CQSZACIVSA-N 2 2 271.408 3.827 50 0 CHAALP CC[C@@H](C)[N@@H+](Cc1c[nH+]c(C)[nH]1)Cc1ccc(C)cc1 ZINC000055099134 570240520 /nfs/dbraw/zinc/24/05/20/570240520.db2.gz MOPYQLMODYTHTA-CQSZACIVSA-N 2 2 271.408 3.827 50 0 CHAALP c1ccc(C(Nc2cccc[nH+]2)Nc2cccc[nH+]2)cc1 ZINC000002173422 570375227 /nfs/dbraw/zinc/37/52/27/570375227.db2.gz LNDQTONLUKOBNJ-UHFFFAOYSA-N 2 2 276.343 3.699 50 0 CHAALP c1cn(CCC[NH2+]Cc2ccc(-c3ccccc3)cc2)c[nH+]1 ZINC000035268954 172091819 /nfs/dbraw/zinc/09/18/19/172091819.db2.gz YDFVCRRQJKAMOI-UHFFFAOYSA-N 2 2 291.398 3.730 50 0 CHAALP Cc1ccsc1C[N@@H+]1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000077339312 177253940 /nfs/dbraw/zinc/25/39/40/177253940.db2.gz YJNGWELNXDMMAZ-OAHLLOKOSA-N 2 2 289.448 3.698 50 0 CHAALP Cc1ccsc1C[N@H+]1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000077339312 177253941 /nfs/dbraw/zinc/25/39/41/177253941.db2.gz YJNGWELNXDMMAZ-OAHLLOKOSA-N 2 2 289.448 3.698 50 0 CHAALP Cc1[nH+]c2ccccc2n1CC[N@@H+]1CCC[C@H]1c1ccc[nH]1 ZINC000170592512 567011367 /nfs/dbraw/zinc/01/13/67/567011367.db2.gz IZIBNMDOTVZFQT-KRWDZBQOSA-N 2 2 294.402 3.510 50 0 CHAALP Cc1[nH+]c2ccccc2n1CC[N@H+]1CCC[C@H]1c1ccc[nH]1 ZINC000170592512 567011370 /nfs/dbraw/zinc/01/13/70/567011370.db2.gz IZIBNMDOTVZFQT-KRWDZBQOSA-N 2 2 294.402 3.510 50 0 CHAALP C[C@H]1CCCC[N@@H+]1C1CC[NH+](Cc2ccccc2)CC1 ZINC000000757881 567834649 /nfs/dbraw/zinc/83/46/49/567834649.db2.gz LGWGJGAVDCGFRS-INIZCTEOSA-N 2 2 272.436 3.525 50 0 CHAALP C[C@H]1CCCC[N@H+]1C1CC[NH+](Cc2ccccc2)CC1 ZINC000000757881 567834650 /nfs/dbraw/zinc/83/46/50/567834650.db2.gz LGWGJGAVDCGFRS-INIZCTEOSA-N 2 2 272.436 3.525 50 0 CHAALP Clc1ccccc1C[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000000182750 567887495 /nfs/dbraw/zinc/88/74/95/567887495.db2.gz GPNXTSVXOFWFOU-UHFFFAOYSA-N 2 2 292.854 3.790 50 0 CHAALP Cc1cc(NCCC[NH+](C)C)[nH+]c2cc(Cl)ccc12 ZINC000002466143 567887957 /nfs/dbraw/zinc/88/79/57/567887957.db2.gz NAJXDKYDBDSLBG-UHFFFAOYSA-N 2 2 277.799 3.560 50 0 CHAALP C/C(=C\c1ccccc1)C[N@@H+]1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000065396089 567899105 /nfs/dbraw/zinc/89/91/05/567899105.db2.gz WLURVHJZCYHWKC-WPNIOXTASA-N 2 2 295.430 3.699 50 0 CHAALP C/C(=C\c1ccccc1)C[N@H+]1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000065396089 567899106 /nfs/dbraw/zinc/89/91/06/567899106.db2.gz WLURVHJZCYHWKC-WPNIOXTASA-N 2 2 295.430 3.699 50 0 CHAALP C[C@@H](c1ccc(-c2cc[nH+]c(N)c2)cc1)[NH+]1CCCCC1 ZINC000065465268 567899596 /nfs/dbraw/zinc/89/95/96/567899596.db2.gz VHHNYXIJMRKBJG-AWEZNQCLSA-N 2 2 281.403 3.878 50 0 CHAALP CCC[C@@H](Cn1c[nH+]c(-c2ccccc2)c1C)[NH+](C)C ZINC000065470642 567899604 /nfs/dbraw/zinc/89/96/04/567899604.db2.gz NMWGQGYQJYLICO-INIZCTEOSA-N 2 2 271.408 3.589 50 0 CHAALP C[C@@H](c1[nH+]ccn1CCC1CC[NH+](C)CC1)c1ccccc1 ZINC000071765645 567901811 /nfs/dbraw/zinc/90/18/11/567901811.db2.gz IXABWTGHUYUHMF-MRXNPFEDSA-N 2 2 297.446 3.767 50 0 CHAALP CC[NH+](CC)c1ccc(Nc2cc(C)[nH+]c(C)n2)cc1 ZINC000011907840 567928713 /nfs/dbraw/zinc/92/87/13/567928713.db2.gz WQKVPRJDMKOUFC-UHFFFAOYSA-N 2 2 270.380 3.683 50 0 CHAALP Cc1[nH+]ccn1CC[N@H+](C)Cc1cccc(Cl)c1Cl ZINC000215396592 570303013 /nfs/dbraw/zinc/30/30/13/570303013.db2.gz XXOYINHFOSUGCP-UHFFFAOYSA-N 2 2 298.217 3.630 50 0 CHAALP CC[NH+](CC)CC[NH2+]C1CCC(c2ccccc2)CC1 ZINC000019919195 1120192627 /nfs/dbraw/zinc/19/26/27/1120192627.db2.gz NDGOOEIFOYZLLM-UHFFFAOYSA-N 2 2 274.452 3.644 50 0 CHAALP Cc1[nH+]c2ccccc2n1CCC[N@H+]1CCCC[C@@H]1C ZINC000020857527 171276494 /nfs/dbraw/zinc/27/64/94/171276494.db2.gz PAENHBPIMHCBDP-AWEZNQCLSA-N 2 2 271.408 3.609 50 0 CHAALP Cc1[nH+]c2ccccc2n1CCC[N@@H+]1CCCC[C@@H]1C ZINC000020857527 171276495 /nfs/dbraw/zinc/27/64/95/171276495.db2.gz PAENHBPIMHCBDP-AWEZNQCLSA-N 2 2 271.408 3.609 50 0 CHAALP Cc1cc2c(c(C)[nH+]1)C[C@H](c1[nH]c3ccccc3[nH+]1)CC2 ZINC000036367425 566999821 /nfs/dbraw/zinc/99/98/21/566999821.db2.gz CYQXRLAIKLSDGR-CQSZACIVSA-N 2 2 277.371 3.847 50 0 biogenic CHAALP c1ccc(C[NH2+][C@@H]2CCCC[C@H]2[NH2+]Cc2ccccc2)cc1 ZINC000038295764 174138918 /nfs/dbraw/zinc/13/89/18/174138918.db2.gz SJBYIGXWWGSEES-WOJBJXKFSA-N 2 2 294.442 3.877 50 0 CHAALP c1ccc(-c2ccc(C[NH2+][C@@H]3CC[N@@H+](C4CC4)C3)cc2)cc1 ZINC000072274601 176356283 /nfs/dbraw/zinc/35/62/83/176356283.db2.gz AUYDXWFPZHBGFD-LJQANCHMSA-N 2 2 292.426 3.680 50 0 CHAALP c1ccc(-c2ccc(C[NH2+][C@@H]3CC[N@H+](C4CC4)C3)cc2)cc1 ZINC000072274601 176356284 /nfs/dbraw/zinc/35/62/84/176356284.db2.gz AUYDXWFPZHBGFD-LJQANCHMSA-N 2 2 292.426 3.680 50 0 CHAALP CC(C)(C)c1cn2c([nH+]1)[C@@H](C[NH2+]C1CCCC1)CCC2 ZINC000084284623 566881875 /nfs/dbraw/zinc/88/18/75/566881875.db2.gz OBDVTDDOBQLJTF-CYBMUJFWSA-N 2 2 275.440 3.590 50 0 CHAALP Cc1ccccc1[C@@H](C)[NH2+]C1CCN(c2cccc[nH+]2)CC1 ZINC000121363797 566932423 /nfs/dbraw/zinc/93/24/23/566932423.db2.gz BYABNNBBFHATSH-MRXNPFEDSA-N 2 2 295.430 3.710 50 0 CHAALP Cc1ccc(C[NH+]2CCC([NH+]3CCC(C)CC3)CC2)cc1 ZINC000002734802 567849082 /nfs/dbraw/zinc/84/90/82/567849082.db2.gz MVSCFPZAXZUDED-UHFFFAOYSA-N 2 2 286.463 3.691 50 0 CHAALP CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC(Cn3cc[nH+]c3)CC1)=CC2 ZINC000097610081 567911012 /nfs/dbraw/zinc/91/10/12/567911012.db2.gz PQLKCFUVNPCOFO-ROUUACIJSA-N 2 2 299.462 3.588 50 0 CHAALP c1cc(C[NH2+]C[C@H](c2ccccc2)[NH+]2CCCC2)cs1 ZINC000020096476 567945378 /nfs/dbraw/zinc/94/53/78/567945378.db2.gz YZWYXQPSHLRYFH-QGZVFWFLSA-N 2 2 286.444 3.675 50 0 CHAALP CC(C)[C@H]([NH2+][C@@H]1C[C@H](C)[N@@H+](C2CC2)C1)c1ccccc1 ZINC000240551651 570372398 /nfs/dbraw/zinc/37/23/98/570372398.db2.gz GVDOJAIWRYDSMD-LESCRADOSA-N 2 2 272.436 3.599 50 0 CHAALP CC(C)[C@H]([NH2+][C@@H]1C[C@H](C)[N@H+](C2CC2)C1)c1ccccc1 ZINC000240551651 570372401 /nfs/dbraw/zinc/37/24/01/570372401.db2.gz GVDOJAIWRYDSMD-LESCRADOSA-N 2 2 272.436 3.599 50 0 CHAALP c1ccc(-c2ccc(C[NH2+][C@H]3CC[N@@H+](C4CC4)C3)cc2)cc1 ZINC000072274602 176356028 /nfs/dbraw/zinc/35/60/28/176356028.db2.gz AUYDXWFPZHBGFD-IBGZPJMESA-N 2 2 292.426 3.680 50 0 CHAALP c1ccc(-c2ccc(C[NH2+][C@H]3CC[N@H+](C4CC4)C3)cc2)cc1 ZINC000072274602 176356030 /nfs/dbraw/zinc/35/60/30/176356030.db2.gz AUYDXWFPZHBGFD-IBGZPJMESA-N 2 2 292.426 3.680 50 0 CHAALP CC(C)(C)c1cn2c([nH+]1)[C@H](C[NH2+]C1CCCC1)CCC2 ZINC000084284619 566883335 /nfs/dbraw/zinc/88/33/35/566883335.db2.gz OBDVTDDOBQLJTF-ZDUSSCGKSA-N 2 2 275.440 3.590 50 0 CHAALP Clc1ccc(C[NH+]2CCC(Cn3cc[nH+]c3)CC2)s1 ZINC000670468378 567194673 /nfs/dbraw/zinc/19/46/73/567194673.db2.gz AABHLMOBHYFRDX-UHFFFAOYSA-N 2 2 295.839 3.510 50 0 CHAALP Cc1[nH]cc(-c2cccc([C@@H](C)[NH+]3CCCC3)c2)[nH+]1 ZINC000065387959 567898976 /nfs/dbraw/zinc/89/89/76/567898976.db2.gz KFQWMXSEPHNTBU-GFCCVEGCSA-N 2 2 255.365 3.542 50 0 CHAALP C[NH+](C)CC[C@@H]1CCCC[N@@H+]1Cc1cc(F)cc(Cl)c1 ZINC000072477529 567903403 /nfs/dbraw/zinc/90/34/03/567903403.db2.gz FDXONPFRXQMYGY-INIZCTEOSA-N 2 2 298.833 3.785 50 0 CHAALP C[NH+](C)CC[C@@H]1CCCC[N@H+]1Cc1cc(F)cc(Cl)c1 ZINC000072477529 567903404 /nfs/dbraw/zinc/90/34/04/567903404.db2.gz FDXONPFRXQMYGY-INIZCTEOSA-N 2 2 298.833 3.785 50 0 CHAALP Clc1ccc(C[N@@H+]2CCCC[C@@H]2CCn2cc[nH+]c2)o1 ZINC000215704073 570303640 /nfs/dbraw/zinc/30/36/40/570303640.db2.gz GGMXHWUVDADWEX-CYBMUJFWSA-N 2 2 293.798 3.574 50 0 CHAALP Clc1ccc(C[N@H+]2CCCC[C@@H]2CCn2cc[nH+]c2)o1 ZINC000215704073 570303643 /nfs/dbraw/zinc/30/36/43/570303643.db2.gz GGMXHWUVDADWEX-CYBMUJFWSA-N 2 2 293.798 3.574 50 0 CHAALP CC[N@@H+]1CC[C@@H]([NH+](C)Cc2ccccc2Cl)[C@@H](C)C1 ZINC000229378046 1125494176 /nfs/dbraw/zinc/49/41/76/1125494176.db2.gz NFWGKGMZTXRFBL-XJKSGUPXSA-N 2 2 280.843 3.502 50 0 CHAALP CC[N@H+]1CC[C@@H]([NH+](C)Cc2ccccc2Cl)[C@@H](C)C1 ZINC000229378046 1125494181 /nfs/dbraw/zinc/49/41/81/1125494181.db2.gz NFWGKGMZTXRFBL-XJKSGUPXSA-N 2 2 280.843 3.502 50 0 CHAALP CC[NH+]1CC[C@@H]([N@H+](C)Cc2ccccc2Cl)[C@@H](C)C1 ZINC000229378046 1125494184 /nfs/dbraw/zinc/49/41/84/1125494184.db2.gz NFWGKGMZTXRFBL-XJKSGUPXSA-N 2 2 280.843 3.502 50 0 CHAALP CC[NH+]1CC[C@@H]([N@@H+](C)Cc2ccccc2Cl)[C@@H](C)C1 ZINC000229378046 1125494185 /nfs/dbraw/zinc/49/41/85/1125494185.db2.gz NFWGKGMZTXRFBL-XJKSGUPXSA-N 2 2 280.843 3.502 50 0 CHAALP CC(C)n1cc[nH+]c1-c1cccc([C@@H](C)[NH+](C)C)c1 ZINC000096131650 185103733 /nfs/dbraw/zinc/10/37/33/185103733.db2.gz MBRLLNKDOBMOHE-CYBMUJFWSA-N 2 2 257.381 3.754 50 0 CHAALP CC(C)[C@H]([NH2+][C@@H]1C[C@@H](C)[N@@H+](C2CC2)C1)c1ccccc1 ZINC000108112414 186205514 /nfs/dbraw/zinc/20/55/14/186205514.db2.gz GVDOJAIWRYDSMD-KYJSFNMBSA-N 2 2 272.436 3.599 50 0 CHAALP CC(C)[C@H]([NH2+][C@@H]1C[C@@H](C)[N@H+](C2CC2)C1)c1ccccc1 ZINC000108112414 186205515 /nfs/dbraw/zinc/20/55/15/186205515.db2.gz GVDOJAIWRYDSMD-KYJSFNMBSA-N 2 2 272.436 3.599 50 0 CHAALP [NH3+][C@@H](c1ccc(Cl)cc1)[C@@H]([NH3+])c1ccc(Cl)cc1 ZINC000021303916 171301869 /nfs/dbraw/zinc/30/18/69/171301869.db2.gz HHPPUZSHKRJDIW-KBPBESRZSA-N 2 2 281.186 3.693 50 0 CHAALP Cc1ccc(C(C)(C)C[C@H](C)[NH2+]CCCn2cc[nH+]c2)o1 ZINC000022077565 171352717 /nfs/dbraw/zinc/35/27/17/171352717.db2.gz NFUSOXFFLYAWQL-AWEZNQCLSA-N 2 2 289.423 3.521 50 0 CHAALP Clc1cccc(-c2[nH+]ccn2CCC[NH+]2CCCC2)c1 ZINC000071499018 176192074 /nfs/dbraw/zinc/19/20/74/176192074.db2.gz BYFGXNXJKHPJQC-UHFFFAOYSA-N 2 2 289.810 3.689 50 0 CHAALP Cc1[nH]cc(-c2ccc([C@@H](C)[NH+]3CCCCC3)cc2)[nH+]1 ZINC000065488671 567899631 /nfs/dbraw/zinc/89/96/31/567899631.db2.gz IKUBSQQMHHUEJX-CYBMUJFWSA-N 2 2 269.392 3.932 50 0 CHAALP CCCCn1cc[nH+]c1[C@H]1CCCN(c2[nH+]cccc2C)C1 ZINC000095361544 567909433 /nfs/dbraw/zinc/90/94/33/567909433.db2.gz BVCJDJRHJFYIFF-INIZCTEOSA-N 2 2 298.434 3.771 50 0 CHAALP [NH3+][C@@H](c1ccccc1Cl)[C@@H]([NH3+])c1ccccc1Cl ZINC000043763977 175105312 /nfs/dbraw/zinc/10/53/12/175105312.db2.gz BMALUZKOHRPBTN-KBPBESRZSA-N 2 2 281.186 3.693 50 0 CHAALP Cc1cc(-c2ccc([C@H](C)[NH+]3CCOCC3)cc2)c(C)c[nH+]1 ZINC000534652625 328338368 /nfs/dbraw/zinc/33/83/68/328338368.db2.gz QROSCKSMEANXMS-INIZCTEOSA-N 2 2 296.414 3.759 50 0 CHAALP CCCCn1cc[nH+]c1C1CCN(c2ccc(C)c[nH+]2)CC1 ZINC000091426171 535154163 /nfs/dbraw/zinc/15/41/63/535154163.db2.gz CUWNLPBASUENSX-UHFFFAOYSA-N 2 2 298.434 3.771 50 0 CHAALP Cc1cc(C)cc([C@@H]([NH3+])[C@H]([NH3+])c2cc(C)cc(C)c2)c1 ZINC000034050830 567886990 /nfs/dbraw/zinc/88/69/90/567886990.db2.gz POWCVEXEFGJWNW-QZTJIDSGSA-N 2 2 268.404 3.620 50 0 CHAALP CNc1cc(C)[nH+]c(-c2ccc([C@@H](C)[NH+]3CCCC3)cc2)n1 ZINC000097619071 567910802 /nfs/dbraw/zinc/91/08/02/567910802.db2.gz MHHVXAKFFSUBQZ-CQSZACIVSA-N 2 2 296.418 3.651 50 0 CHAALP C[C@@H]1CCCN(c2cc[nH+]c(C[N@@H+]3CCC[C@@H](C)C3)c2)C1 ZINC000222020994 1125433659 /nfs/dbraw/zinc/43/36/59/1125433659.db2.gz ZTKMJXOZSKARBH-HZPDHXFCSA-N 2 2 287.451 3.550 50 0 CHAALP C[C@@H]1CCCN(c2cc[nH+]c(C[N@H+]3CCC[C@@H](C)C3)c2)C1 ZINC000222020994 1125433660 /nfs/dbraw/zinc/43/36/60/1125433660.db2.gz ZTKMJXOZSKARBH-HZPDHXFCSA-N 2 2 287.451 3.550 50 0 CHAALP Cc1cc(-c2ccc([C@H](C)[NH+]3CCOCC3)cc2)cc(C)[nH+]1 ZINC000534647313 328342720 /nfs/dbraw/zinc/34/27/20/328342720.db2.gz PACSFKWHBNQFQN-INIZCTEOSA-N 2 2 296.414 3.759 50 0 CHAALP Cc1ccc(-c2[nH+]ccn2Cc2ccc(C[NH3+])cc2)cc1F ZINC000072437914 327110647 /nfs/dbraw/zinc/11/06/47/327110647.db2.gz LCXKPKMKVXXYLZ-UHFFFAOYSA-N 2 2 295.361 3.505 50 0 CHAALP C[C@@H](C[NH2+][C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000075568147 570356214 /nfs/dbraw/zinc/35/62/14/570356214.db2.gz VRBLMNFODMQROW-PXNSSMCTSA-N 2 2 294.442 3.654 50 0 CHAALP C[C@@H](C[NH2+][C@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000075568147 570356218 /nfs/dbraw/zinc/35/62/18/570356218.db2.gz VRBLMNFODMQROW-PXNSSMCTSA-N 2 2 294.442 3.654 50 0 CHAALP CC[N@@H+]1CC[C@H]([NH+](C)Cc2ccccc2Cl)[C@@H](C)C1 ZINC000229378067 1125494014 /nfs/dbraw/zinc/49/40/14/1125494014.db2.gz NFWGKGMZTXRFBL-BBRMVZONSA-N 2 2 280.843 3.502 50 0 CHAALP CC[N@H+]1CC[C@H]([NH+](C)Cc2ccccc2Cl)[C@@H](C)C1 ZINC000229378067 1125494016 /nfs/dbraw/zinc/49/40/16/1125494016.db2.gz NFWGKGMZTXRFBL-BBRMVZONSA-N 2 2 280.843 3.502 50 0 CHAALP CC[NH+]1CC[C@H]([N@H+](C)Cc2ccccc2Cl)[C@@H](C)C1 ZINC000229378067 1125494022 /nfs/dbraw/zinc/49/40/22/1125494022.db2.gz NFWGKGMZTXRFBL-BBRMVZONSA-N 2 2 280.843 3.502 50 0 CHAALP CC[NH+]1CC[C@H]([N@@H+](C)Cc2ccccc2Cl)[C@@H](C)C1 ZINC000229378067 1125494025 /nfs/dbraw/zinc/49/40/25/1125494025.db2.gz NFWGKGMZTXRFBL-BBRMVZONSA-N 2 2 280.843 3.502 50 0 CHAALP CC[C@@H](CC[NH2+]Cc1ccc(C)o1)[NH2+]Cc1ccc(C)o1 ZINC000008480547 170337294 /nfs/dbraw/zinc/33/72/94/170337294.db2.gz DLQMXCFABCMHSV-HNNXBMFYSA-N 2 2 290.407 3.538 50 0 CHAALP [NH3+][C@H](c1ccc(Cl)cc1)[C@@H]([NH3+])c1ccc(Cl)cc1 ZINC000021303909 171301757 /nfs/dbraw/zinc/30/17/57/171301757.db2.gz HHPPUZSHKRJDIW-OKILXGFUSA-N 2 2 281.186 3.693 50 0 CHAALP C[C@@H](c1cccc(-c2[nH+]ccn2Cc2ccoc2)c1)[NH+](C)C ZINC000067804456 175793527 /nfs/dbraw/zinc/79/35/27/175793527.db2.gz JWWNUKHQIDSZMC-AWEZNQCLSA-N 2 2 295.386 3.814 50 0 CHAALP c1coc(C[N@H+]2CCC[C@@H](Cc3[nH]c4ccccc4[nH+]3)C2)c1 ZINC000072165705 176331026 /nfs/dbraw/zinc/33/10/26/176331026.db2.gz XWGGGNYLTWZKRT-AWEZNQCLSA-N 2 2 295.386 3.611 50 0 CHAALP c1coc(C[N@@H+]2CCC[C@@H](Cc3[nH]c4ccccc4[nH+]3)C2)c1 ZINC000072165705 176331027 /nfs/dbraw/zinc/33/10/27/176331027.db2.gz XWGGGNYLTWZKRT-AWEZNQCLSA-N 2 2 295.386 3.611 50 0 CHAALP Cc1nc(C(C)C)sc1[C@H](C)[NH2+]CCCn1cc[nH+]c1 ZINC000089558964 566984397 /nfs/dbraw/zinc/98/43/97/566984397.db2.gz NPYIAJHMBHGOJE-LBPRGKRZSA-N 2 2 292.452 3.512 50 0 CHAALP Cc1cn2c([nH+]1)[C@H](C[NH2+][C@H](C)CCc1ccccc1)CCC2 ZINC000095402206 567129141 /nfs/dbraw/zinc/12/91/41/567129141.db2.gz VOGUPXQIKUDKHM-QAPCUYQASA-N 2 2 297.446 3.680 50 0 CHAALP c1ccc(NCc2ccc(CNc3cccc[nH+]3)cc2)[nH+]c1 ZINC000028863086 567883992 /nfs/dbraw/zinc/88/39/92/567883992.db2.gz KBVFRXIGQQRMEF-UHFFFAOYSA-N 2 2 290.370 3.701 50 0 in-vitro CHAALP C[C@@H](C[NH2+][C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000075568143 570356081 /nfs/dbraw/zinc/35/60/81/570356081.db2.gz VRBLMNFODMQROW-FXAWDEMLSA-N 2 2 294.442 3.654 50 0 CHAALP C[C@@H](C[NH2+][C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000075568143 570356085 /nfs/dbraw/zinc/35/60/85/570356085.db2.gz VRBLMNFODMQROW-FXAWDEMLSA-N 2 2 294.442 3.654 50 0 CHAALP c1cn(CCC[N@H+](CCc2ccccc2)C2CCCC2)c[nH+]1 ZINC000182725393 1118028035 /nfs/dbraw/zinc/02/80/35/1118028035.db2.gz XYLQQQOVBSFYMO-UHFFFAOYSA-N 2 2 297.446 3.761 50 0 CHAALP c1cn(CCC[N@@H+](CCc2ccccc2)C2CCCC2)c[nH+]1 ZINC000182725393 1118028039 /nfs/dbraw/zinc/02/80/39/1118028039.db2.gz XYLQQQOVBSFYMO-UHFFFAOYSA-N 2 2 297.446 3.761 50 0 CHAALP C[C@@H]1CCCN(c2cc[nH+]c(C[N@@H+]3CCC[C@H](C)C3)c2)C1 ZINC000222021065 1125433449 /nfs/dbraw/zinc/43/34/49/1125433449.db2.gz ZTKMJXOZSKARBH-JKSUJKDBSA-N 2 2 287.451 3.550 50 0 CHAALP C[C@@H]1CCCN(c2cc[nH+]c(C[N@H+]3CCC[C@H](C)C3)c2)C1 ZINC000222021065 1125433453 /nfs/dbraw/zinc/43/34/53/1125433453.db2.gz ZTKMJXOZSKARBH-JKSUJKDBSA-N 2 2 287.451 3.550 50 0 CHAALP Cc1ccc2[nH+]c(NC[C@H]3CC[N@@H+](C4CC4)C3)cc(C)c2c1 ZINC000825206803 1129314594 /nfs/dbraw/zinc/31/45/94/1129314594.db2.gz OTLJRMDAUSEHDM-OAHLLOKOSA-N 2 2 295.430 3.748 50 0 CHAALP Cc1ccc2[nH+]c(NC[C@H]3CC[N@H+](C4CC4)C3)cc(C)c2c1 ZINC000825206803 1129314598 /nfs/dbraw/zinc/31/45/98/1129314598.db2.gz OTLJRMDAUSEHDM-OAHLLOKOSA-N 2 2 295.430 3.748 50 0 CHAALP CC[N@@H+]1CC[C@@H]([NH+](C)Cc2ccccc2Cl)[C@H](C)C1 ZINC000076093212 567030652 /nfs/dbraw/zinc/03/06/52/567030652.db2.gz NFWGKGMZTXRFBL-CZUORRHYSA-N 2 2 280.843 3.502 50 0 CHAALP CC[N@H+]1CC[C@@H]([NH+](C)Cc2ccccc2Cl)[C@H](C)C1 ZINC000076093212 567030655 /nfs/dbraw/zinc/03/06/55/567030655.db2.gz NFWGKGMZTXRFBL-CZUORRHYSA-N 2 2 280.843 3.502 50 0 CHAALP CC[NH+]1CC[C@@H]([N@H+](C)Cc2ccccc2Cl)[C@H](C)C1 ZINC000076093212 567030661 /nfs/dbraw/zinc/03/06/61/567030661.db2.gz NFWGKGMZTXRFBL-CZUORRHYSA-N 2 2 280.843 3.502 50 0 CHAALP CC[NH+]1CC[C@@H]([N@@H+](C)Cc2ccccc2Cl)[C@H](C)C1 ZINC000076093212 567030664 /nfs/dbraw/zinc/03/06/64/567030664.db2.gz NFWGKGMZTXRFBL-CZUORRHYSA-N 2 2 280.843 3.502 50 0 CHAALP CC[NH+](CC)CCC[NH2+]Cc1c(Cl)cccc1Cl ZINC000002933153 567155355 /nfs/dbraw/zinc/15/53/55/567155355.db2.gz QFQNDIJBJGFBOO-UHFFFAOYSA-N 2 2 289.250 3.815 50 0 CHAALP Cc1c(-c2ccccc2)[nH+]cn1CCNc1[nH+]cccc1C ZINC000065422991 567899115 /nfs/dbraw/zinc/89/91/15/567899115.db2.gz SEUVALMEPDVTFG-UHFFFAOYSA-N 2 2 292.386 3.674 50 0 CHAALP C[NH+](C)CC[C@H]1CCCC[N@@H+]1Cc1cc(F)cc(Cl)c1 ZINC000072477530 567903289 /nfs/dbraw/zinc/90/32/89/567903289.db2.gz FDXONPFRXQMYGY-MRXNPFEDSA-N 2 2 298.833 3.785 50 0 CHAALP C[NH+](C)CC[C@H]1CCCC[N@H+]1Cc1cc(F)cc(Cl)c1 ZINC000072477530 567903291 /nfs/dbraw/zinc/90/32/91/567903291.db2.gz FDXONPFRXQMYGY-MRXNPFEDSA-N 2 2 298.833 3.785 50 0 CHAALP CSCC[C@H](C)[NH2+][C@@H]1CC[N@@H+]([C@@H](C)c2ccccc2)C1 ZINC000095968200 185046372 /nfs/dbraw/zinc/04/63/72/185046372.db2.gz JANZJMDZOZZRQJ-YQQAZPJKSA-N 2 2 292.492 3.553 50 0 CHAALP CSCC[C@H](C)[NH2+][C@@H]1CC[N@H+]([C@@H](C)c2ccccc2)C1 ZINC000095968200 185046373 /nfs/dbraw/zinc/04/63/73/185046373.db2.gz JANZJMDZOZZRQJ-YQQAZPJKSA-N 2 2 292.492 3.553 50 0 CHAALP c1[nH+]c(CC2CCCC2)[nH]c1C[N@H+]1C[C@@H]2CC=CC[C@@H]2C1 ZINC000071756852 176260591 /nfs/dbraw/zinc/26/05/91/176260591.db2.gz BSZNJFMVLTUQCS-IYBDPMFKSA-N 2 2 285.435 3.540 50 0 CHAALP c1[nH+]c(CC2CCCC2)[nH]c1C[N@@H+]1C[C@@H]2CC=CC[C@@H]2C1 ZINC000071756852 176260592 /nfs/dbraw/zinc/26/05/92/176260592.db2.gz BSZNJFMVLTUQCS-IYBDPMFKSA-N 2 2 285.435 3.540 50 0 CHAALP C[C@@H]1CCC[N@@H+](Cc2cc(N3CCC[C@H](C)C3)cc[nH+]2)C1 ZINC000095446879 567134597 /nfs/dbraw/zinc/13/45/97/567134597.db2.gz ZTKMJXOZSKARBH-CVEARBPZSA-N 2 2 287.451 3.550 50 0 CHAALP C[C@@H]1CCC[N@H+](Cc2cc(N3CCC[C@H](C)C3)cc[nH+]2)C1 ZINC000095446879 567134599 /nfs/dbraw/zinc/13/45/99/567134599.db2.gz ZTKMJXOZSKARBH-CVEARBPZSA-N 2 2 287.451 3.550 50 0 CHAALP Fc1ccc(C[NH+]2CCC([NH+]3CCCCCC3)CC2)cc1 ZINC000000207664 567822173 /nfs/dbraw/zinc/82/21/73/567822173.db2.gz PKGIIVXLSMUQAR-UHFFFAOYSA-N 2 2 290.426 3.666 50 0 CHAALP C/C(=C\c1ccccc1)C[N@@H+]1CCC[C@@H](Cn2cc[nH+]c2)C1 ZINC000065396090 567899301 /nfs/dbraw/zinc/89/93/01/567899301.db2.gz WLURVHJZCYHWKC-XYSGSMRZSA-N 2 2 295.430 3.699 50 0 CHAALP C/C(=C\c1ccccc1)C[N@H+]1CCC[C@@H](Cn2cc[nH+]c2)C1 ZINC000065396090 567899302 /nfs/dbraw/zinc/89/93/02/567899302.db2.gz WLURVHJZCYHWKC-XYSGSMRZSA-N 2 2 295.430 3.699 50 0 CHAALP Cc1c[nH+]c(C2C[NH+](CC3CCCCC3)C2)n1CC1CC1 ZINC000581812880 1129625006 /nfs/dbraw/zinc/62/50/06/1129625006.db2.gz SGAWMPLGEASSCC-UHFFFAOYSA-N 2 2 287.451 3.581 50 0 CHAALP c1ccc(N2CCC([NH2+]CC3CCCCCC3)CC2)[nH+]c1 ZINC000072298295 134486875 /nfs/dbraw/zinc/48/68/75/134486875.db2.gz QWESHYHMSIMVKK-UHFFFAOYSA-N 2 2 287.451 3.610 50 0 CHAALP c1csc(-c2csc(C[NH2+]CC[NH+]3CCCC3)c2)c1 ZINC000035256046 172086126 /nfs/dbraw/zinc/08/61/26/172086126.db2.gz XIUSYKDVDJTHJU-UHFFFAOYSA-N 2 2 292.473 3.662 50 0 CHAALP Cc1cccc(C[NH2+]CCCc2[nH]c3ccccc3[nH+]2)c1 ZINC000035287273 172105195 /nfs/dbraw/zinc/10/51/95/172105195.db2.gz UYOBRGNFTJRLDZ-UHFFFAOYSA-N 2 2 279.387 3.594 50 0 CHAALP CC(C)CC[NH+](CCC(C)C)C[C@H]1CCCCC[NH2+]1 ZINC000039706272 174171410 /nfs/dbraw/zinc/17/14/10/174171410.db2.gz FHUGWLMGVKKUOL-QGZVFWFLSA-N 2 2 268.489 3.913 50 0 CHAALP Cc1ccc2[nH]c(CCCn3cc[nH+]c3C3CC3)[nH+]c2c1C ZINC000077285569 177248883 /nfs/dbraw/zinc/24/88/83/177248883.db2.gz CDFACHRKRNURBZ-UHFFFAOYSA-N 2 2 294.402 3.886 50 0 CHAALP Cc1ccc2[nH+]c(CCCn3cc[nH+]c3C3CC3)[nH]c2c1C ZINC000077285569 177248884 /nfs/dbraw/zinc/24/88/84/177248884.db2.gz CDFACHRKRNURBZ-UHFFFAOYSA-N 2 2 294.402 3.886 50 0 CHAALP Cc1[nH+]c2ccccc2n1CC[N@@H+]1CCC[C@@H]1c1ccc[nH]1 ZINC000170592511 567012763 /nfs/dbraw/zinc/01/27/63/567012763.db2.gz IZIBNMDOTVZFQT-QGZVFWFLSA-N 2 2 294.402 3.510 50 0 CHAALP Cc1[nH+]c2ccccc2n1CC[N@H+]1CCC[C@@H]1c1ccc[nH]1 ZINC000170592511 567012766 /nfs/dbraw/zinc/01/27/66/567012766.db2.gz IZIBNMDOTVZFQT-QGZVFWFLSA-N 2 2 294.402 3.510 50 0 CHAALP c1cn(C2CC[NH+](Cc3cc4ccccc4s3)CC2)c[nH+]1 ZINC000092648483 567036551 /nfs/dbraw/zinc/03/65/51/567036551.db2.gz IMOWDZWPIBSSGC-UHFFFAOYSA-N 2 2 297.427 3.935 50 0 CHAALP C[C@@H]1CCCC[N@@H+]1C1CC[NH+](Cc2ccccc2)CC1 ZINC000000757882 567834639 /nfs/dbraw/zinc/83/46/39/567834639.db2.gz LGWGJGAVDCGFRS-MRXNPFEDSA-N 2 2 272.436 3.525 50 0 CHAALP C[C@@H]1CCCC[N@H+]1C1CC[NH+](Cc2ccccc2)CC1 ZINC000000757882 567834640 /nfs/dbraw/zinc/83/46/40/567834640.db2.gz LGWGJGAVDCGFRS-MRXNPFEDSA-N 2 2 272.436 3.525 50 0 CHAALP Cc1cccc2[nH+]c([C@H]3CCCN(c4cc[nH+]cc4)C3)[nH]c21 ZINC000077471556 567905331 /nfs/dbraw/zinc/90/53/31/567905331.db2.gz JLUHSTOHZCRICI-AWEZNQCLSA-N 2 2 292.386 3.650 50 0 CHAALP Cc1cccc2[nH]c([C@H]3CCCN(c4cc[nH+]cc4)C3)[nH+]c21 ZINC000077471556 567905333 /nfs/dbraw/zinc/90/53/33/567905333.db2.gz JLUHSTOHZCRICI-AWEZNQCLSA-N 2 2 292.386 3.650 50 0 CHAALP Cc1ccc([C@H](C)[NH2+]Cc2ccc(-n3cc[nH+]c3)cc2)o1 ZINC000034993693 566842518 /nfs/dbraw/zinc/84/25/18/566842518.db2.gz WQMBISOSEBWQNM-AWEZNQCLSA-N 2 2 281.359 3.625 50 0 CHAALP Cc1[nH]c(C[N@@H+]2CCC[C@H](CCc3ccccc3C)C2)c[nH+]1 ZINC000055120218 570240989 /nfs/dbraw/zinc/24/09/89/570240989.db2.gz VEKGSSYOBVZSFM-QGZVFWFLSA-N 2 2 297.446 3.871 50 0 CHAALP Cc1[nH]c(C[N@H+]2CCC[C@H](CCc3ccccc3C)C2)c[nH+]1 ZINC000055120218 570240993 /nfs/dbraw/zinc/24/09/93/570240993.db2.gz VEKGSSYOBVZSFM-QGZVFWFLSA-N 2 2 297.446 3.871 50 0 CHAALP Cc1[nH]c(C[N@@H+]2CCC[C@@H](CCc3ccccc3C)C2)c[nH+]1 ZINC000055120217 570241265 /nfs/dbraw/zinc/24/12/65/570241265.db2.gz VEKGSSYOBVZSFM-KRWDZBQOSA-N 2 2 297.446 3.871 50 0 CHAALP Cc1[nH]c(C[N@H+]2CCC[C@@H](CCc3ccccc3C)C2)c[nH+]1 ZINC000055120217 570241266 /nfs/dbraw/zinc/24/12/66/570241266.db2.gz VEKGSSYOBVZSFM-KRWDZBQOSA-N 2 2 297.446 3.871 50 0 CHAALP Clc1ccc(C[NH2+]CCCc2[nH]c3ccccc3[nH+]2)cc1 ZINC000035287213 172105065 /nfs/dbraw/zinc/10/50/65/172105065.db2.gz NDLVRBXFWWAUTQ-UHFFFAOYSA-N 2 2 299.805 3.939 50 0 CHAALP COc1c(C)c[nH+]c(CSc2[nH+]cc3ccccn32)c1C ZINC000078709034 177374096 /nfs/dbraw/zinc/37/40/96/177374096.db2.gz KMJJYSJNGBFKNY-UHFFFAOYSA-N 2 2 299.399 3.647 50 0 CHAALP CC[C@@H]([NH2+]C[C@@H]1CCCn2cc[nH+]c21)c1ccc(F)cc1 ZINC000084734068 566887868 /nfs/dbraw/zinc/88/78/68/566887868.db2.gz DSHLPNCDNJEMLA-GOEBONIOSA-N 2 2 287.382 3.641 50 0 CHAALP Cc1ccc(-c2[nH+]ccn2[C@H]2CC[C@@H]([NH3+])CC2)c(C)c1F ZINC000244900161 566968977 /nfs/dbraw/zinc/96/89/77/566968977.db2.gz ZXERQHSOPVUQLS-OKILXGFUSA-N 2 2 287.382 3.748 50 0 CHAALP Cc1[nH]c(-c2ccc([C@H](C)[NH+]3CCCC3)cc2)c(C)[nH+]1 ZINC000426667746 566990899 /nfs/dbraw/zinc/99/08/99/566990899.db2.gz ZNEHTJYRYKWOPZ-ZDUSSCGKSA-N 2 2 269.392 3.850 50 0 CHAALP Cc1cn2c([nH+]1)[C@@H](C[NH2+][C@H](C)CCc1ccccc1)CCC2 ZINC000095402207 567128254 /nfs/dbraw/zinc/12/82/54/567128254.db2.gz VOGUPXQIKUDKHM-CRAIPNDOSA-N 2 2 297.446 3.680 50 0 CHAALP CC(C)(C)CC(C)(C)[NH2+]Cc1cccc2[nH+]ccn21 ZINC000095443048 567134866 /nfs/dbraw/zinc/13/48/66/567134866.db2.gz RJESSWFSNOEMAC-UHFFFAOYSA-N 2 2 259.397 3.639 50 0 CHAALP Clc1cccc(C[NH+]2CCC([NH+]3CCCCC3)CC2)c1 ZINC000000212310 567822479 /nfs/dbraw/zinc/82/24/79/567822479.db2.gz UOSMKTQSOOTMMY-UHFFFAOYSA-N 2 2 292.854 3.790 50 0 CHAALP Cc1[nH]c2ccc(Oc3ccc4[nH]c(C)[nH+]c4c3)cc2[nH+]1 ZINC000018124893 567940031 /nfs/dbraw/zinc/94/00/31/567940031.db2.gz KAWQLCTZUCAILB-UHFFFAOYSA-N 2 2 278.315 3.848 50 0 CHAALP CCC[N@H+](CC1CC1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000000757093 1120972839 /nfs/dbraw/zinc/97/28/39/1120972839.db2.gz OSOPVXUJSREBNR-UHFFFAOYSA-N 2 2 286.463 3.773 50 0 CHAALP CCC[N@@H+](CC1CC1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000000757093 1120972841 /nfs/dbraw/zinc/97/28/41/1120972841.db2.gz OSOPVXUJSREBNR-UHFFFAOYSA-N 2 2 286.463 3.773 50 0 CHAALP CNc1cc(C)[nH+]c(-c2ccc([C@H](C)[NH+]3CCCC3)cc2)n1 ZINC000097619073 185639829 /nfs/dbraw/zinc/63/98/29/185639829.db2.gz MHHVXAKFFSUBQZ-AWEZNQCLSA-N 2 2 296.418 3.651 50 0 CHAALP c1ccc(C2CCC([NH2+]CC[NH+]3CCCCC3)CC2)cc1 ZINC000022455557 171388473 /nfs/dbraw/zinc/38/84/73/171388473.db2.gz SBBJRPKKJXFABN-UHFFFAOYSA-N 2 2 286.463 3.788 50 0 CHAALP Cc1ccc([C@@H](C)[NH2+]Cc2ccc(-n3cc[nH+]c3)cc2)o1 ZINC000034993692 566842044 /nfs/dbraw/zinc/84/20/44/566842044.db2.gz WQMBISOSEBWQNM-CQSZACIVSA-N 2 2 281.359 3.625 50 0 CHAALP Cc1cc2c(c(C)[nH+]1)C[C@@H](c1[nH]c3ccccc3[nH+]1)CC2 ZINC000036367426 566998370 /nfs/dbraw/zinc/99/83/70/566998370.db2.gz CYQXRLAIKLSDGR-AWEZNQCLSA-N 2 2 277.371 3.847 50 0 biogenic CHAALP CSc1ccc(-c2[nH+]ccn2CCCn2cc[nH+]c2)cc1 ZINC000067675560 567900370 /nfs/dbraw/zinc/90/03/70/567900370.db2.gz FUVJSKRVIXTPQK-UHFFFAOYSA-N 2 2 298.415 3.559 50 0 CHAALP CC[NH+]1CCC([NH2+]C(c2ccccc2)c2ccccc2)CC1 ZINC000002498964 1118574987 /nfs/dbraw/zinc/57/49/87/1118574987.db2.gz IPORINMAEPWMBS-UHFFFAOYSA-N 2 2 294.442 3.850 50 0 CHAALP Cc1c[nH+]c(C2C[NH+](C3CCCCCC3)C2)n1CC1CC1 ZINC000581812875 1129625234 /nfs/dbraw/zinc/62/52/34/1129625234.db2.gz RPSPUYOFNPRZKO-UHFFFAOYSA-N 2 2 287.451 3.724 50 0 CHAALP CCn1cc[nH+]c1[C@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000092081453 180319803 /nfs/dbraw/zinc/31/98/03/180319803.db2.gz AMEVQXCBXOYTNW-SFHVURJKSA-N 2 2 297.446 3.715 50 0 CHAALP CCn1cc[nH+]c1[C@H]1CCC[N@@H+](CCCc2ccccc2)C1 ZINC000092081453 180319805 /nfs/dbraw/zinc/31/98/05/180319805.db2.gz AMEVQXCBXOYTNW-SFHVURJKSA-N 2 2 297.446 3.715 50 0 CHAALP Cc1cc2c3ccccc3n(CCC[NH+](C)C)c2c(C)[nH+]1 ZINC000001280602 566859003 /nfs/dbraw/zinc/85/90/03/566859003.db2.gz LHEQMTCMJWEKGO-UHFFFAOYSA-N 2 2 281.403 3.758 50 0 CHAALP Cc1cn2c([nH+]1)[C@@H](C[NH2+][C@@H](C)CCc1ccccc1)CCC2 ZINC000095402205 567128098 /nfs/dbraw/zinc/12/80/98/567128098.db2.gz VOGUPXQIKUDKHM-MAUKXSAKSA-N 2 2 297.446 3.680 50 0 CHAALP c1cn(CCC[NH2+]C2CCC(c3ccccc3)CC2)c[nH+]1 ZINC000002498882 567884387 /nfs/dbraw/zinc/88/43/87/567884387.db2.gz DVEUYPRCISUJOR-UHFFFAOYSA-N 2 2 283.419 3.589 50 0 CHAALP Cc1[nH]cc(-c2ccc([C@H](C)[NH+]3CCCCC3)cc2)[nH+]1 ZINC000065488676 567899547 /nfs/dbraw/zinc/89/95/47/567899547.db2.gz IKUBSQQMHHUEJX-ZDUSSCGKSA-N 2 2 269.392 3.932 50 0 CHAALP CCCCc1c(-c2ccccc2)[nH+]cn1CCn1cc[nH+]c1 ZINC000065466014 567899558 /nfs/dbraw/zinc/89/95/58/567899558.db2.gz KHIUAIBQLWRYSM-UHFFFAOYSA-N 2 2 294.402 3.789 50 0 CHAALP C[C@H]([NH2+][C@H]1C[C@H](C)[N@@H+](C2CC2)C1)c1cc2c(s1)CCC2 ZINC000166286487 567927691 /nfs/dbraw/zinc/92/76/91/567927691.db2.gz COGVIGNXRLVBQL-OBJOEFQTSA-N 2 2 290.476 3.513 50 0 CHAALP C[C@H]([NH2+][C@H]1C[C@H](C)[N@H+](C2CC2)C1)c1cc2c(s1)CCC2 ZINC000166286487 567927692 /nfs/dbraw/zinc/92/76/92/567927692.db2.gz COGVIGNXRLVBQL-OBJOEFQTSA-N 2 2 290.476 3.513 50 0 CHAALP C[C@H]([NH2+]C1CC[NH+](Cc2ccccn2)CC1)C1=CCCCC1 ZINC000067446880 570246315 /nfs/dbraw/zinc/24/63/15/570246315.db2.gz RFQIEKYFSRHAEV-INIZCTEOSA-N 2 2 299.462 3.525 50 0 CHAALP C/C(=C/c1ccccc1)C[NH2+]C[C@@H]1CCCn2cc(C)[nH+]c21 ZINC000084257741 1126807479 /nfs/dbraw/zinc/80/74/79/1126807479.db2.gz LNNPJIYSOMRKNJ-RXBGNRNISA-N 2 2 295.430 3.762 50 0 CHAALP C[N@H+](C1CCC(c2ccccc2)CC1)C1CC[NH+](C)CC1 ZINC000000220655 1129737100 /nfs/dbraw/zinc/73/71/00/1129737100.db2.gz BLEKGXDDEFQFAU-UHFFFAOYSA-N 2 2 286.463 3.739 50 0 CHAALP C[N@@H+](C1CCC(c2ccccc2)CC1)C1CC[NH+](C)CC1 ZINC000000220655 1129737103 /nfs/dbraw/zinc/73/71/03/1129737103.db2.gz BLEKGXDDEFQFAU-UHFFFAOYSA-N 2 2 286.463 3.739 50 0 CHAALP Cc1cc(-c2ccc([C@@H](C)[NH+]3CCOCC3)cc2)c(C)c[nH+]1 ZINC000534652626 328338170 /nfs/dbraw/zinc/33/81/70/328338170.db2.gz QROSCKSMEANXMS-MRXNPFEDSA-N 2 2 296.414 3.759 50 0 CHAALP Cc1ccccc1[C@H](C)[NH2+]C1CCN(c2cccc[nH+]2)CC1 ZINC000121363908 566932566 /nfs/dbraw/zinc/93/25/66/566932566.db2.gz BYABNNBBFHATSH-INIZCTEOSA-N 2 2 295.430 3.710 50 0 CHAALP CC[N@@H+]1CC[C@H]([NH+](C)Cc2ccccc2Cl)[C@H](C)C1 ZINC000076093211 567031388 /nfs/dbraw/zinc/03/13/88/567031388.db2.gz NFWGKGMZTXRFBL-CJNGLKHVSA-N 2 2 280.843 3.502 50 0 CHAALP CC[N@H+]1CC[C@H]([NH+](C)Cc2ccccc2Cl)[C@H](C)C1 ZINC000076093211 567031394 /nfs/dbraw/zinc/03/13/94/567031394.db2.gz NFWGKGMZTXRFBL-CJNGLKHVSA-N 2 2 280.843 3.502 50 0 CHAALP CC[NH+]1CC[C@H]([N@H+](C)Cc2ccccc2Cl)[C@H](C)C1 ZINC000076093211 567031401 /nfs/dbraw/zinc/03/14/01/567031401.db2.gz NFWGKGMZTXRFBL-CJNGLKHVSA-N 2 2 280.843 3.502 50 0 CHAALP CC[NH+]1CC[C@H]([N@@H+](C)Cc2ccccc2Cl)[C@H](C)C1 ZINC000076093211 567031406 /nfs/dbraw/zinc/03/14/06/567031406.db2.gz NFWGKGMZTXRFBL-CJNGLKHVSA-N 2 2 280.843 3.502 50 0 CHAALP C[NH2+]CCCCc1c[nH+]c(C)c2[nH]c3ccccc3c21 ZINC000019703392 567122095 /nfs/dbraw/zinc/12/20/95/567122095.db2.gz OMGIBPZQATWNBX-UHFFFAOYSA-N 2 2 267.376 3.567 50 0 biogenic CHAALP CC[NH+]1CCC([NH2+]C2c3ccccc3-c3ccccc32)CC1 ZINC000004985645 567888459 /nfs/dbraw/zinc/88/84/59/567888459.db2.gz BQTUYQYBABCVDJ-UHFFFAOYSA-N 2 2 292.426 3.830 50 0 CHAALP Cc1cc(-c2cccc([C@@H](C)[NH+]3CCCC3)c2)c[nH+]c1N ZINC000065370065 567898711 /nfs/dbraw/zinc/89/87/11/567898711.db2.gz PALHLJGEEYXIHG-CQSZACIVSA-N 2 2 281.403 3.796 50 0 CHAALP C[NH+](C)[C@@H](Cn1cc[nH+]c1C1CC1)c1ccccc1Cl ZINC000072426921 567902682 /nfs/dbraw/zinc/90/26/82/567902682.db2.gz DEKDWHWAJOTBPG-HNNXBMFYSA-N 2 2 289.810 3.717 50 0 CHAALP C[N@H+](Cc1ccccc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000004989494 170049954 /nfs/dbraw/zinc/04/99/54/170049954.db2.gz CGNKABUXGKEOTG-UHFFFAOYSA-N 2 2 294.442 3.783 50 0 CHAALP C[N@@H+](Cc1ccccc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000004989494 170049956 /nfs/dbraw/zinc/04/99/56/170049956.db2.gz CGNKABUXGKEOTG-UHFFFAOYSA-N 2 2 294.442 3.783 50 0 CHAALP CC(C)[C@H](CC[NH2+]CC[NH+](C)C)c1ccc(Cl)cc1 ZINC000020588562 171259768 /nfs/dbraw/zinc/25/97/68/171259768.db2.gz GSIMJBKUNUUXIX-INIZCTEOSA-N 2 2 282.859 3.621 50 0 CHAALP Cc1[nH+]c2ccccc2n1CCC[N@H+]1CCCC[C@H]1C ZINC000020857522 171276175 /nfs/dbraw/zinc/27/61/75/171276175.db2.gz PAENHBPIMHCBDP-CQSZACIVSA-N 2 2 271.408 3.609 50 0 CHAALP Cc1[nH+]c2ccccc2n1CCC[N@@H+]1CCCC[C@H]1C ZINC000020857522 171276177 /nfs/dbraw/zinc/27/61/77/171276177.db2.gz PAENHBPIMHCBDP-CQSZACIVSA-N 2 2 271.408 3.609 50 0 CHAALP c1ccc(-c2ccc(C[NH2+]CC[NH+]3CCCC3)cc2)cc1 ZINC000021012669 171287902 /nfs/dbraw/zinc/28/79/02/171287902.db2.gz BZOOZRPFPNIXKI-UHFFFAOYSA-N 2 2 280.415 3.539 50 0 CHAALP Cc1ccc(C[NH+]2CCC([NH+]3CCCCCC3)CC2)cc1 ZINC000000858778 567835166 /nfs/dbraw/zinc/83/51/66/567835166.db2.gz IGHXQGWOGRFIGM-UHFFFAOYSA-N 2 2 286.463 3.835 50 0 CHAALP C[C@@H]([NH2+]Cc1ccc(-n2cc[nH+]c2)cc1)c1ccccc1 ZINC000032819262 567868981 /nfs/dbraw/zinc/86/89/81/567868981.db2.gz XTNGALBJROLALQ-OAHLLOKOSA-N 2 2 277.371 3.723 50 0 CHAALP C[C@H](c1ccc(-c2cc[nH+]c(N)c2)cc1)[NH+]1CCCCC1 ZINC000065465272 567899629 /nfs/dbraw/zinc/89/96/29/567899629.db2.gz VHHNYXIJMRKBJG-CQSZACIVSA-N 2 2 281.403 3.878 50 0 CHAALP c1cn(CC2CC2)c(C2CC[NH+](Cc3ccccc3)CC2)[nH+]1 ZINC000082107305 567906935 /nfs/dbraw/zinc/90/69/35/567906935.db2.gz BRWFLVMYSVPHJJ-UHFFFAOYSA-N 2 2 295.430 3.673 50 0 CHAALP CC(C)[C@H]([NH2+][C@H]1C[C@H](C)[N@@H+](C2CC2)C1)c1ccccc1 ZINC000240551652 570372416 /nfs/dbraw/zinc/37/24/16/570372416.db2.gz GVDOJAIWRYDSMD-ZVZYQTTQSA-N 2 2 272.436 3.599 50 0 CHAALP CC(C)[C@H]([NH2+][C@H]1C[C@H](C)[N@H+](C2CC2)C1)c1ccccc1 ZINC000240551652 570372420 /nfs/dbraw/zinc/37/24/20/570372420.db2.gz GVDOJAIWRYDSMD-ZVZYQTTQSA-N 2 2 272.436 3.599 50 0 CHAALP Cc1cc2ccccc2[nH+]c1N1CCC(c2[nH]cc[nH+]2)CC1 ZINC000079058047 570396125 /nfs/dbraw/zinc/39/61/25/570396125.db2.gz HXLMBNNYGAOOQO-UHFFFAOYSA-N 2 2 292.386 3.650 50 0 CHAALP c1ccc(C[NH+]2CCC([NH+]3CCCCCC3)CC2)cc1 ZINC000003683502 1120031461 /nfs/dbraw/zinc/03/14/61/1120031461.db2.gz FMAGYMJFOPXIGI-UHFFFAOYSA-N 2 2 272.436 3.527 50 0 CHAALP C/C(=C\c1ccccc1)C[NH2+]C[C@H]1CCCn2cc(C)[nH+]c21 ZINC000098052808 1129642457 /nfs/dbraw/zinc/64/24/57/1129642457.db2.gz LNNPJIYSOMRKNJ-HAZIXKIPSA-N 2 2 295.430 3.762 50 0 CHAALP Cc1cc(-c2cccc([C@H](C)[NH+]3CCCC3)c2)c[nH+]c1N ZINC000065370066 567898600 /nfs/dbraw/zinc/89/86/00/567898600.db2.gz PALHLJGEEYXIHG-AWEZNQCLSA-N 2 2 281.403 3.796 50 0 CHAALP C[C@@H](c1cccc(-c2[nH+]cnc3[nH]ccc32)c1)[NH+]1CCCC1 ZINC000065506751 567899690 /nfs/dbraw/zinc/89/96/90/567899690.db2.gz JNVBZYJGZDTSGP-ZDUSSCGKSA-N 2 2 292.386 3.782 50 0 CHAALP c1cc(C[NH2+]C[C@@H](c2ccccc2)[NH+]2CCCC2)cs1 ZINC000020096474 567945343 /nfs/dbraw/zinc/94/53/43/567945343.db2.gz YZWYXQPSHLRYFH-KRWDZBQOSA-N 2 2 286.444 3.675 50 0 CHAALP CC/C=C(\C)C[N@H+](CCCn1cc[nH+]c1)Cc1cccnc1 ZINC000055153428 570240891 /nfs/dbraw/zinc/24/08/91/570240891.db2.gz PMZBKILVQJDMIB-UBKPWBPPSA-N 2 2 298.434 3.527 50 0 CHAALP CC/C=C(\C)C[N@@H+](CCCn1cc[nH+]c1)Cc1cccnc1 ZINC000055153428 570240895 /nfs/dbraw/zinc/24/08/95/570240895.db2.gz PMZBKILVQJDMIB-UBKPWBPPSA-N 2 2 298.434 3.527 50 0 CHAALP c1cn(CCCC[NH+]2CCCCCC2)c(-c2cccnc2)[nH+]1 ZINC000071614000 176233762 /nfs/dbraw/zinc/23/37/62/176233762.db2.gz NCPVRYMMYGUMOE-UHFFFAOYSA-N 2 2 298.434 3.601 50 0 CHAALP CC1CC[NH+](C2CC[NH+](Cc3ccccc3F)CC2)CC1 ZINC000000317992 567825300 /nfs/dbraw/zinc/82/53/00/567825300.db2.gz DNHRVWPBXOFHSP-UHFFFAOYSA-N 2 2 290.426 3.522 50 0 CHAALP c1cn(CCn2cc[nH+]c2-c2cccc3ccccc32)c[nH+]1 ZINC000067654604 567899949 /nfs/dbraw/zinc/89/99/49/567899949.db2.gz RLQUFYWUJPBPBS-UHFFFAOYSA-N 2 2 288.354 3.600 50 0 CHAALP CCn1cc[nH+]c1[C@@H]1CCC[N@H+](CCCc2ccccc2)C1 ZINC000092081452 180319173 /nfs/dbraw/zinc/31/91/73/180319173.db2.gz AMEVQXCBXOYTNW-GOSISDBHSA-N 2 2 297.446 3.715 50 0 CHAALP CCn1cc[nH+]c1[C@@H]1CCC[N@@H+](CCCc2ccccc2)C1 ZINC000092081452 180319176 /nfs/dbraw/zinc/31/91/76/180319176.db2.gz AMEVQXCBXOYTNW-GOSISDBHSA-N 2 2 297.446 3.715 50 0 CHAALP Cc1cc(NC2CC(C)(C)[NH2+]C(C)(C)C2)nc(C(C)C)[nH+]1 ZINC000024754457 262359293 /nfs/dbraw/zinc/35/92/93/262359293.db2.gz CEOYFCGXNURXCZ-UHFFFAOYSA-N 2 2 290.455 3.630 50 0 CHAALP Cc1nc(C(C)C)sc1[C@@H](C)[NH2+]CCCn1cc[nH+]c1 ZINC000089558961 566983759 /nfs/dbraw/zinc/98/37/59/566983759.db2.gz NPYIAJHMBHGOJE-GFCCVEGCSA-N 2 2 292.452 3.512 50 0 CHAALP Fc1cccc(C[NH+]2CCC([NH+]3CCCCCC3)CC2)c1 ZINC000000317982 567825411 /nfs/dbraw/zinc/82/54/11/567825411.db2.gz FQRQOXMOFWBSPL-UHFFFAOYSA-N 2 2 290.426 3.666 50 0 CHAALP CC(C)(C)C1CCC([NH2+]CC[NH+]2CCCCC2)CC1 ZINC000019636693 567884571 /nfs/dbraw/zinc/88/45/71/567884571.db2.gz OLAGXZPJGUQFRS-UHFFFAOYSA-N 2 2 266.473 3.667 50 0 CHAALP c1cn(CC2CC[NH+](Cc3cc4ccccc4o3)CC2)c[nH+]1 ZINC000097259230 567910661 /nfs/dbraw/zinc/91/06/61/567910661.db2.gz NIMHVZHBPGPAAB-UHFFFAOYSA-N 2 2 295.386 3.542 50 0 CHAALP C[C@H]([NH2+][C@H]1C[C@@H](C)[N@@H+](C2CC2)C1)c1cc2c(s1)CCC2 ZINC000166286363 567927552 /nfs/dbraw/zinc/92/75/52/567927552.db2.gz COGVIGNXRLVBQL-DYEKYZERSA-N 2 2 290.476 3.513 50 0 CHAALP C[C@H]([NH2+][C@H]1C[C@@H](C)[N@H+](C2CC2)C1)c1cc2c(s1)CCC2 ZINC000166286363 567927553 /nfs/dbraw/zinc/92/75/53/567927553.db2.gz COGVIGNXRLVBQL-DYEKYZERSA-N 2 2 290.476 3.513 50 0 CHAALP C[N@H+](Cc1ccc(-c2ccccc2)cc1)C1CC[NH+](C)CC1 ZINC000001227302 1129797943 /nfs/dbraw/zinc/79/79/43/1129797943.db2.gz DEZKCTSNAPXMHA-UHFFFAOYSA-N 2 2 294.442 3.880 50 0 CHAALP C[N@@H+](Cc1ccc(-c2ccccc2)cc1)C1CC[NH+](C)CC1 ZINC000001227302 1129797946 /nfs/dbraw/zinc/79/79/46/1129797946.db2.gz DEZKCTSNAPXMHA-UHFFFAOYSA-N 2 2 294.442 3.880 50 0 CHAALP CSCC[C@H](C)[NH2+][C@H]1CC[N@@H+]([C@@H](C)c2ccccc2)C1 ZINC000095968202 185046234 /nfs/dbraw/zinc/04/62/34/185046234.db2.gz JANZJMDZOZZRQJ-ZOBUZTSGSA-N 2 2 292.492 3.553 50 0 CHAALP CSCC[C@H](C)[NH2+][C@H]1CC[N@H+]([C@@H](C)c2ccccc2)C1 ZINC000095968202 185046236 /nfs/dbraw/zinc/04/62/36/185046236.db2.gz JANZJMDZOZZRQJ-ZOBUZTSGSA-N 2 2 292.492 3.553 50 0 CHAALP CC(C)[C@H]([NH2+][C@H]1C[C@@H](C)[N@@H+](C2CC2)C1)c1ccccc1 ZINC000108112411 186205622 /nfs/dbraw/zinc/20/56/22/186205622.db2.gz GVDOJAIWRYDSMD-HFTRVMKXSA-N 2 2 272.436 3.599 50 0 CHAALP CC(C)[C@H]([NH2+][C@H]1C[C@@H](C)[N@H+](C2CC2)C1)c1ccccc1 ZINC000108112411 186205624 /nfs/dbraw/zinc/20/56/24/186205624.db2.gz GVDOJAIWRYDSMD-HFTRVMKXSA-N 2 2 272.436 3.599 50 0 CHAALP C[C@H](c1cccc(Cl)c1)[N@H+](C)CCCn1cc[nH+]c1 ZINC000084656007 566884922 /nfs/dbraw/zinc/88/49/22/566884922.db2.gz ZLOXYIJCGSLCRJ-CYBMUJFWSA-N 2 2 277.799 3.620 50 0 CHAALP C[C@H](c1cccc(Cl)c1)[N@@H+](C)CCCn1cc[nH+]c1 ZINC000084656007 566884928 /nfs/dbraw/zinc/88/49/28/566884928.db2.gz ZLOXYIJCGSLCRJ-CYBMUJFWSA-N 2 2 277.799 3.620 50 0 CHAALP Cc1c(C[N@@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)[nH]c2ccccc12 ZINC000670473775 567197904 /nfs/dbraw/zinc/19/79/04/567197904.db2.gz VCWUUOYXKVWLKF-AWEZNQCLSA-N 2 2 294.402 3.579 50 0 CHAALP Cc1c(C[N@H+]2CCC[C@H](c3[nH]cc[nH+]3)C2)[nH]c2ccccc12 ZINC000670473775 567197910 /nfs/dbraw/zinc/19/79/10/567197910.db2.gz VCWUUOYXKVWLKF-AWEZNQCLSA-N 2 2 294.402 3.579 50 0 CHAALP CC[NH+]1CCC([NH2+]Cc2ccc(Cl)cc2Cl)CC1 ZINC000000758086 567834834 /nfs/dbraw/zinc/83/48/34/567834834.db2.gz LMLLWUKWVHNBHE-UHFFFAOYSA-N 2 2 287.234 3.567 50 0 CHAALP Cc1c(-c2ccccc2)[nH+]cn1CCCC[NH+]1CCCC1 ZINC000065396618 567899327 /nfs/dbraw/zinc/89/93/27/567899327.db2.gz CRSAGUVZFROHCO-UHFFFAOYSA-N 2 2 283.419 3.735 50 0 CHAALP Cc1ccc[nH+]c1N1CCC(c2[nH+]ccn2C(C)C)CC1 ZINC000095370372 567909380 /nfs/dbraw/zinc/90/93/80/567909380.db2.gz HDBLPPPHAZQCOE-UHFFFAOYSA-N 2 2 284.407 3.551 50 0 CHAALP c1ccc(C[NH2+]C[C@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000021519377 570305820 /nfs/dbraw/zinc/30/58/20/570305820.db2.gz ZEFJPCVKTSXIAY-LJQANCHMSA-N 2 2 280.415 3.613 50 0 CHAALP c1ccc(C[NH2+]C[C@@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000021519376 570305898 /nfs/dbraw/zinc/30/58/98/570305898.db2.gz ZEFJPCVKTSXIAY-IBGZPJMESA-N 2 2 280.415 3.613 50 0 CHAALP C[C@H](C[NH2+][C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000075568151 570356428 /nfs/dbraw/zinc/35/64/28/570356428.db2.gz VRBLMNFODMQROW-XLIONFOSSA-N 2 2 294.442 3.654 50 0 CHAALP C[C@H](C[NH2+][C@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000075568151 570356430 /nfs/dbraw/zinc/35/64/30/570356430.db2.gz VRBLMNFODMQROW-XLIONFOSSA-N 2 2 294.442 3.654 50 0 CHAALP CC(C)(C)C[NH2+][C@@H](C[NH+]1CCCCC1)c1ccccc1 ZINC000040175457 174200964 /nfs/dbraw/zinc/20/09/64/174200964.db2.gz RUWFXOINQANLGF-KRWDZBQOSA-N 2 2 274.452 3.849 50 0 CHAALP C[C@@H](c1cccc(Cl)c1)[N@H+](C)CCCn1cc[nH+]c1 ZINC000084656005 566885062 /nfs/dbraw/zinc/88/50/62/566885062.db2.gz ZLOXYIJCGSLCRJ-ZDUSSCGKSA-N 2 2 277.799 3.620 50 0 CHAALP C[C@@H](c1cccc(Cl)c1)[N@@H+](C)CCCn1cc[nH+]c1 ZINC000084656005 566885068 /nfs/dbraw/zinc/88/50/68/566885068.db2.gz ZLOXYIJCGSLCRJ-ZDUSSCGKSA-N 2 2 277.799 3.620 50 0 CHAALP C(CC1CCCC1)C[N@@H+]1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000019221980 567877524 /nfs/dbraw/zinc/87/75/24/567877524.db2.gz FJOZOAVBQUVKAF-QGZVFWFLSA-N 2 2 264.457 3.517 50 0 CHAALP C(CC1CCCC1)C[N@H+]1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000019221980 567877525 /nfs/dbraw/zinc/87/75/25/567877525.db2.gz FJOZOAVBQUVKAF-QGZVFWFLSA-N 2 2 264.457 3.517 50 0 CHAALP CCC[C@H](Cn1c[nH+]c(-c2ccccc2)c1C)[NH+](C)C ZINC000065470645 567899525 /nfs/dbraw/zinc/89/95/25/567899525.db2.gz NMWGQGYQJYLICO-MRXNPFEDSA-N 2 2 271.408 3.589 50 0 CHAALP C[C@H](c1ccc(-c2[nH+]ccn2Cc2ccco2)cc1)[NH+](C)C ZINC000067886058 567900518 /nfs/dbraw/zinc/90/05/18/567900518.db2.gz HGOVIVDEWYLDGZ-CQSZACIVSA-N 2 2 295.386 3.814 50 0 CHAALP Cc1ccsc1C[N@@H+]1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000077339315 177254069 /nfs/dbraw/zinc/25/40/69/177254069.db2.gz YJNGWELNXDMMAZ-HNNXBMFYSA-N 2 2 289.448 3.698 50 0 CHAALP Cc1ccsc1C[N@H+]1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000077339315 177254071 /nfs/dbraw/zinc/25/40/71/177254071.db2.gz YJNGWELNXDMMAZ-HNNXBMFYSA-N 2 2 289.448 3.698 50 0 CHAALP CC[C@H]([NH2+]C[C@@H]1CCCn2cc[nH+]c21)c1ccc(F)cc1 ZINC000084734066 566887266 /nfs/dbraw/zinc/88/72/66/566887266.db2.gz DSHLPNCDNJEMLA-HOCLYGCPSA-N 2 2 287.382 3.641 50 0 CHAALP CC[C@H]([NH2+]C[C@H]1CCCn2cc[nH+]c21)c1ccc(F)cc1 ZINC000084734072 566887744 /nfs/dbraw/zinc/88/77/44/566887744.db2.gz DSHLPNCDNJEMLA-ZBFHGGJFSA-N 2 2 287.382 3.641 50 0 CHAALP Cc1[nH]c(C[N@@H+](C)Cc2cc3ccccc3s2)c[nH+]1 ZINC000584904101 567853585 /nfs/dbraw/zinc/85/35/85/567853585.db2.gz OWDLJXNKEUQWGM-UHFFFAOYSA-N 2 2 271.389 3.565 50 0 CHAALP Cc1[nH]c(C[N@H+](C)Cc2cc3ccccc3s2)c[nH+]1 ZINC000584904101 567853586 /nfs/dbraw/zinc/85/35/86/567853586.db2.gz OWDLJXNKEUQWGM-UHFFFAOYSA-N 2 2 271.389 3.565 50 0 CHAALP c1cn(Cc2ccccc2C[NH2+]C2CCCCCC2)c[nH+]1 ZINC000058202436 567895724 /nfs/dbraw/zinc/89/57/24/567895724.db2.gz NICUBXXARMZVKO-UHFFFAOYSA-N 2 2 283.419 3.744 50 0 CHAALP C[C@H]([NH2+][C@@H]1C[C@@H](C)[N@@H+](C2CC2)C1)c1cc2c(s1)CCC2 ZINC000166286612 567927672 /nfs/dbraw/zinc/92/76/72/567927672.db2.gz COGVIGNXRLVBQL-MBNYWOFBSA-N 2 2 290.476 3.513 50 0 CHAALP C[C@H]([NH2+][C@@H]1C[C@@H](C)[N@H+](C2CC2)C1)c1cc2c(s1)CCC2 ZINC000166286612 567927673 /nfs/dbraw/zinc/92/76/73/567927673.db2.gz COGVIGNXRLVBQL-MBNYWOFBSA-N 2 2 290.476 3.513 50 0 CHAALP C[C@@H](c1ccncc1)[NH+]1CCC([NH2+]CCC(C)(C)C)CC1 ZINC000188167199 570274648 /nfs/dbraw/zinc/27/46/48/570274648.db2.gz LTIHBKOAPYEXAC-HNNXBMFYSA-N 2 2 289.467 3.633 50 0 CHAALP C[C@H](c1ccncc1)[NH+]1CCC([NH2+]CCC(C)(C)C)CC1 ZINC000188167221 570274669 /nfs/dbraw/zinc/27/46/69/570274669.db2.gz LTIHBKOAPYEXAC-OAHLLOKOSA-N 2 2 289.467 3.633 50 0 CHAALP Clc1ccc(C[N@@H+]2CCCC[C@H]2CCn2cc[nH+]c2)o1 ZINC000215704115 570303593 /nfs/dbraw/zinc/30/35/93/570303593.db2.gz GGMXHWUVDADWEX-ZDUSSCGKSA-N 2 2 293.798 3.574 50 0 CHAALP Clc1ccc(C[N@H+]2CCCC[C@H]2CCn2cc[nH+]c2)o1 ZINC000215704115 570303594 /nfs/dbraw/zinc/30/35/94/570303594.db2.gz GGMXHWUVDADWEX-ZDUSSCGKSA-N 2 2 293.798 3.574 50 0 CHAALP C[C@H](C[NH2+][C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000075568145 570356037 /nfs/dbraw/zinc/35/60/37/570356037.db2.gz VRBLMNFODMQROW-YLJYHZDGSA-N 2 2 294.442 3.654 50 0 CHAALP C[C@H](C[NH2+][C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000075568145 570356041 /nfs/dbraw/zinc/35/60/41/570356041.db2.gz VRBLMNFODMQROW-YLJYHZDGSA-N 2 2 294.442 3.654 50 0 CHAALP C[N@H+](Cc1ccc(Cl)c(Cl)c1)C1CC[NH+](C)CC1 ZINC000000200523 1129735002 /nfs/dbraw/zinc/73/50/02/1129735002.db2.gz HLDFRMGZEJRVCA-UHFFFAOYSA-N 2 2 287.234 3.519 50 0 CHAALP C[N@@H+](Cc1ccc(Cl)c(Cl)c1)C1CC[NH+](C)CC1 ZINC000000200523 1129735005 /nfs/dbraw/zinc/73/50/05/1129735005.db2.gz HLDFRMGZEJRVCA-UHFFFAOYSA-N 2 2 287.234 3.519 50 0 CHAALP CC(C)(C)[C@H](Cn1cc[nH+]c1)[NH2+]Cc1ccc(Cl)s1 ZINC000037156078 1132005353 /nfs/dbraw/zinc/00/53/53/1132005353.db2.gz IMUDOTGJWJGXFC-LBPRGKRZSA-N 2 2 297.855 3.803 50 0 CHAALP c1ccc(C[N@@H+]2CCC[C@@H]([NH2+]C3CCCCCC3)C2)cc1 ZINC000036904545 567008829 /nfs/dbraw/zinc/00/88/29/567008829.db2.gz DBGGASDASAGILN-LJQANCHMSA-N 2 2 286.463 3.963 50 0 CHAALP c1ccc(C[N@H+]2CCC[C@@H]([NH2+]C3CCCCCC3)C2)cc1 ZINC000036904545 567008836 /nfs/dbraw/zinc/00/88/36/567008836.db2.gz DBGGASDASAGILN-LJQANCHMSA-N 2 2 286.463 3.963 50 0 CHAALP Cc1cc(C)cc([C@H]([NH3+])[C@@H]([NH3+])c2cc(C)cc(C)c2)c1 ZINC000034050831 567886966 /nfs/dbraw/zinc/88/69/66/567886966.db2.gz POWCVEXEFGJWNW-ROUUACIJSA-N 2 2 268.404 3.620 50 0 CHAALP [NH3+][C@H](c1ccccc1Cl)[C@H]([NH3+])c1ccccc1Cl ZINC000073629599 567903361 /nfs/dbraw/zinc/90/33/61/567903361.db2.gz BMALUZKOHRPBTN-ZIAGYGMSSA-N 2 2 281.186 3.693 50 0 CHAALP C[C@H]([NH2+][C@@H]1C[C@H](C)[N@@H+](C2CC2)C1)c1cc2c(s1)CCC2 ZINC000166286739 567927647 /nfs/dbraw/zinc/92/76/47/567927647.db2.gz COGVIGNXRLVBQL-SGMGOOAPSA-N 2 2 290.476 3.513 50 0 CHAALP C[C@H]([NH2+][C@@H]1C[C@H](C)[N@H+](C2CC2)C1)c1cc2c(s1)CCC2 ZINC000166286739 567927650 /nfs/dbraw/zinc/92/76/50/567927650.db2.gz COGVIGNXRLVBQL-SGMGOOAPSA-N 2 2 290.476 3.513 50 0 CHAALP