smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(O)c(C[N@H+]2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)c1 ZINC000020385133 204714349 /nfs/dbraw/zinc/71/43/49/204714349.db2.gz HAOHFCSWTHJYST-NRFANRHFSA-N 1 1 381.520 3.187 50 10 GGCAMO COc1ccc(N2CC[N@@H+](C[C@H](O)c3c[nH]c4ccc(OC)cc43)C[C@H]2C)cc1 ZINC000095483316 136179714 /nfs/dbraw/zinc/17/97/14/136179714.db2.gz CBRDUXXEIWYHQP-MWTRTKDXSA-N 1 1 395.503 3.429 50 10 GGCAMO C[C@@H]1CN(C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C[C@@H](C)O1 ZINC000019888870 564303905 /nfs/dbraw/zinc/30/39/05/564303905.db2.gz JSYFTNHIHRBLSW-ZIAGYGMSSA-N 1 1 383.330 3.228 50 10 GGCAMO C[C@H]1CN(C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C[C@H](C)O1 ZINC000019888874 564304428 /nfs/dbraw/zinc/30/44/28/564304428.db2.gz JSYFTNHIHRBLSW-KBPBESRZSA-N 1 1 383.330 3.228 50 10 GGCAMO CC[C@@H](C)N1C(=O)/C(=C/N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000030819339 564384506 /nfs/dbraw/zinc/38/45/06/564384506.db2.gz CBWOXECVVCPDPC-ARSNJYAISA-N 1 1 375.563 3.304 50 10 GGCAMO CC(C)CN1C(=O)/C(=C/N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000032051834 564395371 /nfs/dbraw/zinc/39/53/71/564395371.db2.gz VOMKDWIZDKJMHI-VKAVYKQESA-N 1 1 375.563 3.162 50 10 GGCAMO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](Cc4cccc(O)c4)C3)CC2)cc1 ZINC000020203980 570247511 /nfs/dbraw/zinc/24/75/11/570247511.db2.gz ALHRJIVUTDDCJZ-OAQYLSRUSA-N 1 1 381.520 3.187 50 10 GGCAMO COc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4cccc(O)c4)C3)CC2)cc1 ZINC000020203980 570247514 /nfs/dbraw/zinc/24/75/14/570247514.db2.gz ALHRJIVUTDDCJZ-OAQYLSRUSA-N 1 1 381.520 3.187 50 10 GGCAMO O=C1N=C(N2CC[N@H+]3CCC[C@H]3C2)S/C1=C/c1ccc(OC(F)F)cc1 ZINC000020607841 570271563 /nfs/dbraw/zinc/27/15/63/570271563.db2.gz WFMXFDMGFZPEMN-LERPTODRSA-N 1 1 379.432 3.038 50 10 GGCAMO Cn1cc(CNC(=O)c2ccc([C@@H]3CCC[N@H+]3Cc3ccccc3O)s2)cn1 ZINC000020906086 570283723 /nfs/dbraw/zinc/28/37/23/570283723.db2.gz MIWZOCYLDDGJHC-KRWDZBQOSA-N 1 1 396.516 3.454 50 10 GGCAMO COc1ccc(C[N@H+]2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000020998608 570287014 /nfs/dbraw/zinc/28/70/14/570287014.db2.gz DQPFVUPWHUSKNI-JOCHJYFZSA-N 1 1 395.547 3.490 50 10 GGCAMO COc1ccc(CN2CCC[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000020998608 570287017 /nfs/dbraw/zinc/28/70/17/570287017.db2.gz DQPFVUPWHUSKNI-JOCHJYFZSA-N 1 1 395.547 3.490 50 10 GGCAMO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](Cc4cnc(C)s4)C3)CC2)cc1 ZINC000023375211 570322160 /nfs/dbraw/zinc/32/21/60/570322160.db2.gz LSKLWNIPEZIFJV-LJQANCHMSA-N 1 1 386.565 3.247 50 10 GGCAMO COc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4cnc(C)s4)C3)CC2)cc1 ZINC000023375211 570322162 /nfs/dbraw/zinc/32/21/62/570322162.db2.gz LSKLWNIPEZIFJV-LJQANCHMSA-N 1 1 386.565 3.247 50 10 GGCAMO COc1cccc(C[N@H+]2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)c1O ZINC000023375201 570358447 /nfs/dbraw/zinc/35/84/47/570358447.db2.gz SDHOCEMTQPDYFU-IBGZPJMESA-N 1 1 399.510 3.327 50 10 GGCAMO COc1ccc(N2CC[NH+](CCNC(=O)Nc3ccc(Cl)cc3)CC2)cc1 ZINC000055554742 570696799 /nfs/dbraw/zinc/69/67/99/570696799.db2.gz BOHKXTGKCZWNNF-UHFFFAOYSA-N 1 1 388.899 3.292 50 10 GGCAMO C[NH+](C)CCNC(=O)CCC1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000015071821 570877281 /nfs/dbraw/zinc/87/72/81/570877281.db2.gz LWAGJDSZYGRNAP-UHFFFAOYSA-N 1 1 383.536 3.215 50 10 GGCAMO COc1ccc(N2CC[N@@H+](C[C@@H](O)c3c[nH]c4ccc(OC)cc43)C[C@H]2C)cc1 ZINC000033352760 570994483 /nfs/dbraw/zinc/99/44/83/570994483.db2.gz CBRDUXXEIWYHQP-WAIKUNEKSA-N 1 1 395.503 3.429 50 10 GGCAMO COc1ccc(O)c(C[N@H+]2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)c1 ZINC000020779484 1399352934 /nfs/dbraw/zinc/35/29/34/1399352934.db2.gz MAUNNDJWKVEGLU-OAQYLSRUSA-N 1 1 399.510 3.327 50 10 GGCAMO COc1ccc(N2CC[NH+](CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 ZINC000056997168 1407495316 /nfs/dbraw/zinc/49/53/16/1407495316.db2.gz XWVJRONPKFVKLL-UHFFFAOYSA-N 1 1 397.563 3.150 50 10 GGCAMO COc1ccccc1N1CCN([C@H]2CCC[N@@H+](Cc3ccccc3O)C2)CC1 ZINC000020350947 207188999 /nfs/dbraw/zinc/18/89/99/207188999.db2.gz MBRBBFFMDCWBPC-FQEVSTJZSA-N 1 1 381.520 3.187 50 10 GGCAMO CCN(CC)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000100791781 208380414 /nfs/dbraw/zinc/38/04/14/208380414.db2.gz BNNUFBYKHRMADK-XMHGGMMESA-N 1 1 392.459 3.107 50 10 aggregator GGCAMO COc1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4ccccc4O)C3)CC2)cc1 ZINC000096405068 136187025 /nfs/dbraw/zinc/18/70/25/136187025.db2.gz MNGKAULVUKIQSF-NRFANRHFSA-N 1 1 381.520 3.187 50 10 GGCAMO CC[C@@H](C)N1C(=O)/C(=C\N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000020648468 564306544 /nfs/dbraw/zinc/30/65/44/564306544.db2.gz CBWOXECVVCPDPC-PWVLXBNSSA-N 1 1 375.563 3.304 50 10 GGCAMO COc1ccc(CN2CC[N@@H+](Cc3ccccc3O)C[C@H]2CCO)c(C)c1C ZINC000104433428 570258792 /nfs/dbraw/zinc/25/87/92/570258792.db2.gz IYPUZTZDZMAANX-OAQYLSRUSA-N 1 1 384.520 3.086 50 10 GGCAMO Cc1cc(C[NH+]2CCN(CCO)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000023280997 570537495 /nfs/dbraw/zinc/53/74/95/570537495.db2.gz OREILOCDUAUVIL-UHFFFAOYSA-N 1 1 381.442 3.223 50 10 GGCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3ccc(OC(C)C)cc3)CC2)cc1 ZINC000056997164 1407494765 /nfs/dbraw/zinc/49/47/65/1407494765.db2.gz MNICCNFIKCFATR-UHFFFAOYSA-N 1 1 397.519 3.034 50 10 GGCAMO COc1ccc(N2CC[NH+](CCNC(=O)CCSc3ccccc3)CC2)cc1 ZINC000057003944 1407497346 /nfs/dbraw/zinc/49/73/46/1407497346.db2.gz ZECLUWZXXZQPHG-UHFFFAOYSA-N 1 1 399.560 3.116 50 10 GGCAMO COc1ccc(N2CC[NH+](Cc3cc(=O)oc4cc(C)c(O)cc34)CC2)cc1 ZINC000054105954 209213671 /nfs/dbraw/zinc/21/36/71/209213671.db2.gz VHKNBGQVVWFISG-UHFFFAOYSA-N 1 1 380.444 3.138 50 10 biogenic GGCAMO Oc1ccccc1C[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095361653 211223486 /nfs/dbraw/zinc/22/34/86/211223486.db2.gz DZFJKQXXMBEART-CDNPAEQRSA-N 1 1 378.472 3.183 50 10 GGCAMO COc1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4cccc(O)c4)C3)CC2)cc1 ZINC000020203983 210321136 /nfs/dbraw/zinc/32/11/36/210321136.db2.gz ALHRJIVUTDDCJZ-NRFANRHFSA-N 1 1 381.520 3.187 50 10 GGCAMO COc1ccc(N2CC[NH+]([C@H]3CCCN(Cc4cccc(O)c4)C3)CC2)cc1 ZINC000020203983 210321143 /nfs/dbraw/zinc/32/11/43/210321143.db2.gz ALHRJIVUTDDCJZ-NRFANRHFSA-N 1 1 381.520 3.187 50 10 GGCAMO COc1ccc(OC)c([C@@H](O)c2coc3ccc(O)c(C[NH+]4CCOCC4)c32)c1 ZINC000019782314 210296252 /nfs/dbraw/zinc/29/62/52/210296252.db2.gz OYQPVPVZRXYJSS-JOCHJYFZSA-N 1 1 399.443 3.070 50 10 GGCAMO CC[C@H](C)N1C(=O)/C(=C/N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000030819341 564384032 /nfs/dbraw/zinc/38/40/32/564384032.db2.gz CBWOXECVVCPDPC-YIQZXQSLSA-N 1 1 375.563 3.304 50 10 GGCAMO CN(C)c1ccc([C@@H](CNC(=O)C2CC2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665175 570487631 /nfs/dbraw/zinc/48/76/31/570487631.db2.gz LWGGVTZKZDVFGH-HSZRJFAPSA-N 1 1 392.547 3.142 50 10 GGCAMO COc1ccc(N2CCN([C@H]3CCC[N@H+](C4Cc5ccccc5C4)C3)CC2)cc1 ZINC000019770519 1399338045 /nfs/dbraw/zinc/33/80/45/1399338045.db2.gz KDUIGOXKRBQBQX-QHCPKHFHSA-N 1 1 391.559 3.449 50 10 GGCAMO COc1cc(Br)cc(C[NH+]2CCN(c3ccccc3)CC2)c1O ZINC000004980928 564210511 /nfs/dbraw/zinc/21/05/11/564210511.db2.gz OLOORPWJXUVLHY-UHFFFAOYSA-N 1 1 377.282 3.486 50 10 GGCAMO COc1cccc(C[NH+]2CCN(Cc3cc(Br)ccc3O)CC2)c1 ZINC000019362125 564303447 /nfs/dbraw/zinc/30/34/47/564303447.db2.gz MDVAHUGCCUVBPY-UHFFFAOYSA-N 1 1 391.309 3.481 50 10 GGCAMO CC[C@H](C)N1C(=O)/C(=C\N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000020648471 564308171 /nfs/dbraw/zinc/30/81/71/564308171.db2.gz CBWOXECVVCPDPC-JEFCNZTNSA-N 1 1 375.563 3.304 50 10 GGCAMO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](Cc4cccc(OC)c4)C3)CC2)cc1 ZINC000020204328 570247435 /nfs/dbraw/zinc/24/74/35/570247435.db2.gz CZXOMBBXTOBKEK-JOCHJYFZSA-N 1 1 395.547 3.490 50 10 GGCAMO COc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4cccc(OC)c4)C3)CC2)cc1 ZINC000020204328 570247438 /nfs/dbraw/zinc/24/74/38/570247438.db2.gz CZXOMBBXTOBKEK-JOCHJYFZSA-N 1 1 395.547 3.490 50 10 GGCAMO COc1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4cccc(OC)c4)C3)CC2)cc1 ZINC000020204332 570247665 /nfs/dbraw/zinc/24/76/65/570247665.db2.gz CZXOMBBXTOBKEK-QFIPXVFZSA-N 1 1 395.547 3.490 50 10 GGCAMO COc1ccc(N2CC[NH+]([C@H]3CCCN(Cc4cccc(OC)c4)C3)CC2)cc1 ZINC000020204332 570247667 /nfs/dbraw/zinc/24/76/67/570247667.db2.gz CZXOMBBXTOBKEK-QFIPXVFZSA-N 1 1 395.547 3.490 50 10 GGCAMO COc1ccc(O)c(C[N@H+]2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)c1 ZINC000020385127 570253806 /nfs/dbraw/zinc/25/38/06/570253806.db2.gz HAOHFCSWTHJYST-OAQYLSRUSA-N 1 1 381.520 3.187 50 10 GGCAMO COc1cccc(O)c1C[N@H+]1CCC[C@H](N2CCN(c3ccccc3C)CC2)C1 ZINC000020598408 570269277 /nfs/dbraw/zinc/26/92/77/570269277.db2.gz ALDCDBQJRJUPMH-FQEVSTJZSA-N 1 1 395.547 3.496 50 10 GGCAMO COc1ccc2c(c1)[C@H](N1CC[NH+](CCCO)CC1)Cc1ccccc1S2 ZINC000022041525 570303268 /nfs/dbraw/zinc/30/32/68/570303268.db2.gz QLLPMKXGTXHYPG-HXUWFJFHSA-N 1 1 384.545 3.444 50 10 GGCAMO CN(C)c1ccc(/C=C/C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000019634149 570536263 /nfs/dbraw/zinc/53/62/63/570536263.db2.gz FMHLCVWSUUZXQI-ONEGZZNKSA-N 1 1 379.504 3.312 50 10 GGCAMO CCOc1cccc(CN2CC[N@@H+](Cc3ccccc3C)[C@H](CCO)C2)c1O ZINC000039537364 570593403 /nfs/dbraw/zinc/59/34/03/570593403.db2.gz YEUOMUONFJJRNS-OAQYLSRUSA-N 1 1 384.520 3.168 50 10 GGCAMO CCOc1cccc(C[N@@H+]2CCN(Cc3ccccc3C)[C@H](CCO)C2)c1O ZINC000039537364 570593407 /nfs/dbraw/zinc/59/34/07/570593407.db2.gz YEUOMUONFJJRNS-OAQYLSRUSA-N 1 1 384.520 3.168 50 10 GGCAMO CCOc1cccc(C[N@H+]2CCN(Cc3ccccc3C)[C@H](CCO)C2)c1O ZINC000039537364 570593409 /nfs/dbraw/zinc/59/34/09/570593409.db2.gz YEUOMUONFJJRNS-OAQYLSRUSA-N 1 1 384.520 3.168 50 10 GGCAMO COc1ccc(N2CC[NH+]([C@@H]3CCCN(C(=O)c4sccc4C)C3)CC2)cc1 ZINC000055211351 570687425 /nfs/dbraw/zinc/68/74/25/570687425.db2.gz AQLFMLWJEJQMDZ-LJQANCHMSA-N 1 1 399.560 3.492 50 10 GGCAMO COc1ccc(CN2CC[N@@H+](Cc3ccccc3O)C[C@@H]2CCO)c(C)c1C ZINC000019228568 570964625 /nfs/dbraw/zinc/96/46/25/570964625.db2.gz IYPUZTZDZMAANX-NRFANRHFSA-N 1 1 384.520 3.086 50 10 GGCAMO COc1ccc(N2CCN([C@@H]3CCC[N@H+](C4Cc5ccccc5C4)C3)CC2)cc1 ZINC000019770518 1399338234 /nfs/dbraw/zinc/33/82/34/1399338234.db2.gz KDUIGOXKRBQBQX-HSZRJFAPSA-N 1 1 391.559 3.449 50 10 GGCAMO CCOc1cccc(C[N@@H+]2CCc3nnc(CCc4ccccc4)n3CC2)c1O ZINC000020453868 1399346638 /nfs/dbraw/zinc/34/66/38/1399346638.db2.gz QAPXBJAGYQKTRR-UHFFFAOYSA-N 1 1 392.503 3.226 50 10 GGCAMO COC(=O)Cc1c(C)c2cc(C[NH2+]CCc3ccccc3)c(O)c(C)c2oc1=O ZINC000009531610 204315312 /nfs/dbraw/zinc/31/53/12/204315312.db2.gz WLQGFCCQPDXDAL-UHFFFAOYSA-N 1 1 395.455 3.163 50 10 GGCAMO Oc1ccc(Cl)cc1C[N@@H+]1CCc2nnc(CCc3ccccc3)n2CC1 ZINC000012079650 204370889 /nfs/dbraw/zinc/37/08/89/204370889.db2.gz NKUMCSPTKWGCEX-UHFFFAOYSA-N 1 1 382.895 3.481 50 10 GGCAMO C[C@@H]1C[N@@H+](C2CCN(Cc3cc(Br)ccc3O)CC2)C[C@H](C)O1 ZINC000012363250 564267356 /nfs/dbraw/zinc/26/73/56/564267356.db2.gz JSYFTNHIHRBLSW-OKILXGFUSA-N 1 1 383.330 3.228 50 10 GGCAMO C[C@@H]1CN(C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C[C@H](C)O1 ZINC000012363250 564267358 /nfs/dbraw/zinc/26/73/58/564267358.db2.gz JSYFTNHIHRBLSW-OKILXGFUSA-N 1 1 383.330 3.228 50 10 GGCAMO Cc1cc(C(=O)CN2CC[NH+](C)CC2)c(C)n1-c1ccc(Br)cc1 ZINC000022033202 564313888 /nfs/dbraw/zinc/31/38/88/564313888.db2.gz VWTMJOABLFPUMH-UHFFFAOYSA-N 1 1 390.325 3.287 50 10 GGCAMO COc1ccc(OC)c([C@H](O)c2coc3ccc(O)c(C[NH+]4CCOCC4)c32)c1 ZINC000019782315 570218812 /nfs/dbraw/zinc/21/88/12/570218812.db2.gz OYQPVPVZRXYJSS-QFIPXVFZSA-N 1 1 399.443 3.070 50 10 GGCAMO OCC[C@H]1C[N@H+](Cc2cc(Cl)ccc2O)CCN1Cc1ccc(F)c(F)c1 ZINC000019840070 570224760 /nfs/dbraw/zinc/22/47/60/570224760.db2.gz WVFITOUIYYBHEK-KRWDZBQOSA-N 1 1 396.865 3.393 50 10 GGCAMO OCC[C@H]1C[N@@H+](Cc2cc(Cl)ccc2O)CCN1Cc1ccc(F)c(F)c1 ZINC000019840070 570224761 /nfs/dbraw/zinc/22/47/61/570224761.db2.gz WVFITOUIYYBHEK-KRWDZBQOSA-N 1 1 396.865 3.393 50 10 GGCAMO COc1ccc(N2CC[N@@H+](C[C@@H](O)c3c[nH]c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000020029221 570235921 /nfs/dbraw/zinc/23/59/21/570235921.db2.gz CBRDUXXEIWYHQP-QMHKHESXSA-N 1 1 395.503 3.429 50 10 GGCAMO COc1cccc(-c2ccc(O)c(C[NH+]3CCN(C(=O)c4ccco4)CC3)c2)n1 ZINC000020535279 570265746 /nfs/dbraw/zinc/26/57/46/570265746.db2.gz UQUYNEAJULLUPS-UHFFFAOYSA-N 1 1 393.443 3.014 50 10 GGCAMO COc1ccc2c(c1)[C@@H](N1CC[NH+](CCCO)CC1)Cc1ccccc1S2 ZINC000022041521 570303204 /nfs/dbraw/zinc/30/32/04/570303204.db2.gz QLLPMKXGTXHYPG-FQEVSTJZSA-N 1 1 384.545 3.444 50 10 GGCAMO CCOc1cccc(CN2CC[N@@H+](Cc3ccccc3C)[C@@H](CCO)C2)c1O ZINC000023372936 570357890 /nfs/dbraw/zinc/35/78/90/570357890.db2.gz YEUOMUONFJJRNS-NRFANRHFSA-N 1 1 384.520 3.168 50 10 GGCAMO CCOc1cccc(C[N@@H+]2CCN(Cc3ccccc3C)[C@@H](CCO)C2)c1O ZINC000023372936 570357891 /nfs/dbraw/zinc/35/78/91/570357891.db2.gz YEUOMUONFJJRNS-NRFANRHFSA-N 1 1 384.520 3.168 50 10 GGCAMO CCOc1cccc(C[N@H+]2CCN(Cc3ccccc3C)[C@@H](CCO)C2)c1O ZINC000023372936 570357892 /nfs/dbraw/zinc/35/78/92/570357892.db2.gz YEUOMUONFJJRNS-NRFANRHFSA-N 1 1 384.520 3.168 50 10 GGCAMO COc1cccc(C[N@H+]2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)c1O ZINC000023375200 570358300 /nfs/dbraw/zinc/35/83/00/570358300.db2.gz SDHOCEMTQPDYFU-LJQANCHMSA-N 1 1 399.510 3.327 50 10 GGCAMO COc1ccc(N2CC[NH+](Cc3cc(=O)oc4cc(OC)ccc34)CC2)cc1 ZINC000054105932 570440817 /nfs/dbraw/zinc/44/08/17/570440817.db2.gz HOPCHPBPFGYBNE-UHFFFAOYSA-N 1 1 380.444 3.132 50 10 biogenic GGCAMO CCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022665410 570487583 /nfs/dbraw/zinc/48/75/83/570487583.db2.gz BZIGSEDGWRWARK-QFIPXVFZSA-N 1 1 380.536 3.142 50 10 GGCAMO CC[N@@H+](CCO)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)ccc1O ZINC000071767070 570652284 /nfs/dbraw/zinc/65/22/84/570652284.db2.gz VKJDZCRGBAKGCX-UHFFFAOYSA-N 1 1 387.867 3.390 50 10 GGCAMO COc1ccc(N2CC[NH+]([C@H]3CCCN(C(=O)c4sccc4C)C3)CC2)cc1 ZINC000055211350 570687382 /nfs/dbraw/zinc/68/73/82/570687382.db2.gz AQLFMLWJEJQMDZ-IBGZPJMESA-N 1 1 399.560 3.492 50 10 GGCAMO COc1ccc(O)c(C[N@H+]2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)c1 ZINC000020779488 1399353207 /nfs/dbraw/zinc/35/32/07/1399353207.db2.gz MAUNNDJWKVEGLU-NRFANRHFSA-N 1 1 399.510 3.327 50 10 GGCAMO CCCc1ccc(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000056997197 1407495185 /nfs/dbraw/zinc/49/51/85/1407495185.db2.gz CAEXFBAAWXGOSA-UHFFFAOYSA-N 1 1 381.520 3.200 50 10 GGCAMO COc1ccc(N2CC[NH+](Cc3cc(=O)oc4c(C)c(O)ccc34)CC2)cc1 ZINC000054105934 206279204 /nfs/dbraw/zinc/27/92/04/206279204.db2.gz HBXQWBVMQHYSBB-UHFFFAOYSA-N 1 1 380.444 3.138 50 10 biogenic GGCAMO O=C([C@@H]1CCC[N@H+](Cc2cc(Br)ccc2O)C1)N1CCCCC1 ZINC000001252983 206370437 /nfs/dbraw/zinc/37/04/37/206370437.db2.gz ZMANJYIMOJSBKQ-CQSZACIVSA-N 1 1 381.314 3.379 50 10 GGCAMO CN(C)c1ccc(C[N@@H+]2CCc3nnc(CCc4ccccc4)n3CC2)cc1 ZINC000014980012 207037677 /nfs/dbraw/zinc/03/76/77/207037677.db2.gz OZXIMALKMGUJSY-UHFFFAOYSA-N 1 1 375.520 3.188 50 10 GGCAMO OCC[C@@H]1C[N@H+](Cc2cc(Cl)ccc2O)CCN1Cc1ccc(F)c(F)c1 ZINC000019840068 207167105 /nfs/dbraw/zinc/16/71/05/207167105.db2.gz WVFITOUIYYBHEK-QGZVFWFLSA-N 1 1 396.865 3.393 50 10 GGCAMO OCC[C@@H]1C[N@@H+](Cc2cc(Cl)ccc2O)CCN1Cc1ccc(F)c(F)c1 ZINC000019840068 207167108 /nfs/dbraw/zinc/16/71/08/207167108.db2.gz WVFITOUIYYBHEK-QGZVFWFLSA-N 1 1 396.865 3.393 50 10 GGCAMO COc1ccc(C[NH+]2CCN(Cc3cc(Br)ccc3O)CC2)cc1 ZINC000019791423 207161564 /nfs/dbraw/zinc/16/15/64/207161564.db2.gz ZPMOZERJFLKXBU-UHFFFAOYSA-N 1 1 391.309 3.481 50 10 GGCAMO COc1ccccc1N1CCN([C@@H]2CCC[N@@H+](Cc3ccccc3O)C2)CC1 ZINC000020350945 207187936 /nfs/dbraw/zinc/18/79/36/207187936.db2.gz MBRBBFFMDCWBPC-HXUWFJFHSA-N 1 1 381.520 3.187 50 10 GGCAMO O=C1N=C(N2CC[N@H+]3CCC[C@@H]3C2)S/C1=C/c1ccc(OC(F)F)cc1 ZINC000020607839 207207134 /nfs/dbraw/zinc/20/71/34/207207134.db2.gz WFMXFDMGFZPEMN-QQFZQELXSA-N 1 1 379.432 3.038 50 10 GGCAMO Cn1cc(CNC(=O)c2ccc([C@H]3CCC[N@H+]3Cc3ccccc3O)s2)cn1 ZINC000020906088 207219009 /nfs/dbraw/zinc/21/90/09/207219009.db2.gz MIWZOCYLDDGJHC-QGZVFWFLSA-N 1 1 396.516 3.454 50 10 GGCAMO CC(C)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022665420 207259013 /nfs/dbraw/zinc/25/90/13/207259013.db2.gz GAKUOAVLAGLWFV-QHCPKHFHSA-N 1 1 394.563 3.388 50 10 GGCAMO CC(C)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022665415 207260209 /nfs/dbraw/zinc/26/02/09/207260209.db2.gz GAKUOAVLAGLWFV-HSZRJFAPSA-N 1 1 394.563 3.388 50 10 GGCAMO COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=O)C[NH+]2CCCC2)c1O ZINC000007986623 1398787179 /nfs/dbraw/zinc/78/71/79/1398787179.db2.gz AGQQEMFRZRNFKT-INIZCTEOSA-N 1 1 385.489 3.236 50 10 GGCAMO COc1cccc([C@H]2CC(c3cccs3)=NN2C(=O)C[NH+]2CCCC2)c1O ZINC000007986624 1398787218 /nfs/dbraw/zinc/78/72/18/1398787218.db2.gz AGQQEMFRZRNFKT-MRXNPFEDSA-N 1 1 385.489 3.236 50 10 GGCAMO C[NH+]1CCN(C(=O)CCCN2C(=O)S/C(=C/c3ccccc3)C2=S)CC1 ZINC000019790484 1399338976 /nfs/dbraw/zinc/33/89/76/1399338976.db2.gz OZLCENYHWDQJRW-JQIJEIRASA-N 1 1 389.546 3.078 50 10 GGCAMO CCOC(=O)N1CC[NH+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2O)CC1 ZINC000015002029 210143998 /nfs/dbraw/zinc/14/39/98/210143998.db2.gz VGOCLEROLYRDKH-UHFFFAOYSA-N 1 1 384.432 3.062 50 10 GGCAMO O=C([C@H]1CCC[N@H+](Cc2cc(Br)ccc2O)C1)N1CCCCC1 ZINC000001252985 209318099 /nfs/dbraw/zinc/31/80/99/209318099.db2.gz ZMANJYIMOJSBKQ-AWEZNQCLSA-N 1 1 381.314 3.379 50 10 GGCAMO CC(C)[C@H]1C[N@@H+](Cc2ccc(O)c(O)c2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000071763967 211060768 /nfs/dbraw/zinc/06/07/68/211060768.db2.gz YWHXZHMVARBAGR-LJQANCHMSA-N 1 1 386.467 3.496 50 10 GGCAMO COc1ccc(N2CC[N@@H+](C[C@H](O)c3c[nH]c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000095483317 136179612 /nfs/dbraw/zinc/17/96/12/136179612.db2.gz CBRDUXXEIWYHQP-HJPURHCSSA-N 1 1 395.503 3.429 50 10 GGCAMO CCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022665773 136204249 /nfs/dbraw/zinc/20/42/49/136204249.db2.gz DLEVRZOJADDFMJ-JOCHJYFZSA-N 1 1 398.526 3.281 50 10 GGCAMO CCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000022665777 136204266 /nfs/dbraw/zinc/20/42/66/136204266.db2.gz DLEVRZOJADDFMJ-QFIPXVFZSA-N 1 1 398.526 3.281 50 10 GGCAMO COc1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4cnc(C)s4)C3)CC2)cc1 ZINC000023375213 570322185 /nfs/dbraw/zinc/32/21/85/570322185.db2.gz LSKLWNIPEZIFJV-IBGZPJMESA-N 1 1 386.565 3.247 50 10 GGCAMO COc1ccc(N2CC[NH+]([C@H]3CCCN(Cc4cnc(C)s4)C3)CC2)cc1 ZINC000023375213 570322188 /nfs/dbraw/zinc/32/21/88/570322188.db2.gz LSKLWNIPEZIFJV-IBGZPJMESA-N 1 1 386.565 3.247 50 10 GGCAMO COc1ccc(C[N@H+]2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)c(O)c1 ZINC000023375132 570358200 /nfs/dbraw/zinc/35/82/00/570358200.db2.gz ONLPRQGTTSYLMH-NRFANRHFSA-N 1 1 399.510 3.327 50 10 GGCAMO COc1ccc(C[N@H+]2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)c(O)c1 ZINC000023375131 570358525 /nfs/dbraw/zinc/35/85/25/570358525.db2.gz ONLPRQGTTSYLMH-OAQYLSRUSA-N 1 1 399.510 3.327 50 10 GGCAMO CN(C)c1ccc(CNc2nc3ccccc3n2CC[NH+]2CCOCC2)cc1 ZINC000004741714 570400911 /nfs/dbraw/zinc/40/09/11/570400911.db2.gz JWXOPZMSWSIVNG-UHFFFAOYSA-N 1 1 379.508 3.047 50 10 GGCAMO CN(C)c1ccc([C@H](CNC(=O)C2CC2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000022665179 570487665 /nfs/dbraw/zinc/48/76/65/570487665.db2.gz LWGGVTZKZDVFGH-QHCPKHFHSA-N 1 1 392.547 3.142 50 10 GGCAMO CC[NH+](CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000005793627 570690690 /nfs/dbraw/zinc/69/06/90/570690690.db2.gz KYSWIOKGVUYIDY-XMHGGMMESA-N 1 1 392.459 3.420 50 10 GGCAMO COc1ccc(N2CC[NH+](CCNC(=O)c3cccc4ccccc43)CC2)cc1 ZINC000056997201 1407495492 /nfs/dbraw/zinc/49/54/92/1407495492.db2.gz XWMBVTVMOOGGLF-UHFFFAOYSA-N 1 1 389.499 3.400 50 10 GGCAMO CCc1cc2c(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cc(=O)oc2cc1O ZINC000054147537 212131261 /nfs/dbraw/zinc/13/12/61/212131261.db2.gz OMMKLWMWENJQGN-UHFFFAOYSA-N 1 1 394.471 3.392 50 10 GGCAMO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](Cc4ccccc4O)C3)CC2)cc1 ZINC000096405067 136187041 /nfs/dbraw/zinc/18/70/41/136187041.db2.gz MNGKAULVUKIQSF-OAQYLSRUSA-N 1 1 381.520 3.187 50 10 GGCAMO CC(C)[C@@H]1C[N@@H+](Cc2ccc(O)c(O)c2)CCC(=O)N1Cc1ccc(F)cc1 ZINC000071763966 222195693 /nfs/dbraw/zinc/19/56/93/222195693.db2.gz YWHXZHMVARBAGR-IBGZPJMESA-N 1 1 386.467 3.496 50 10 GGCAMO O=S(=O)(c1ccccc1)N1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000019902828 570228982 /nfs/dbraw/zinc/22/89/82/570228982.db2.gz WFWFWQQKFSRJDR-UHFFFAOYSA-N 1 1 382.485 3.052 50 10 GGCAMO Cc1cc(=O)oc2c1ccc1c2CN(c2ccc(C[NH+]3CCOCC3)cc2)CO1 ZINC000020566929 570268025 /nfs/dbraw/zinc/26/80/25/570268025.db2.gz RJKJEGURLWQHPL-UHFFFAOYSA-N 1 1 392.455 3.290 50 10 GGCAMO COc1cccc(O)c1C[N@H+]1CCC[C@@H](N2CCN(c3ccccc3C)CC2)C1 ZINC000020598407 570269182 /nfs/dbraw/zinc/26/91/82/570269182.db2.gz ALDCDBQJRJUPMH-HXUWFJFHSA-N 1 1 395.547 3.496 50 10 GGCAMO COc1ccc(C[N@H+]2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000020998610 570286744 /nfs/dbraw/zinc/28/67/44/570286744.db2.gz DQPFVUPWHUSKNI-QFIPXVFZSA-N 1 1 395.547 3.490 50 10 GGCAMO COc1ccc(CN2CCC[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000020998610 570286746 /nfs/dbraw/zinc/28/67/46/570286746.db2.gz DQPFVUPWHUSKNI-QFIPXVFZSA-N 1 1 395.547 3.490 50 10 GGCAMO CCC(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022665406 570487636 /nfs/dbraw/zinc/48/76/36/570487636.db2.gz BZIGSEDGWRWARK-JOCHJYFZSA-N 1 1 380.536 3.142 50 10 GGCAMO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)cc1 ZINC000019902732 1399339631 /nfs/dbraw/zinc/33/96/31/1399339631.db2.gz CKLBRJFRNFBPAJ-UHFFFAOYSA-N 1 1 396.512 3.360 50 10 GGCAMO