smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCC[N@H+](Cc3cc(OC)ccc3[O-])C2)cc1 ZINC000011933609 556376959 /nfs/dbraw/zinc/37/69/59/556376959.db2.gz QTHDLGHZWHGHEX-HXUWFJFHSA-N 0 3 446.547 4.927 50 10 IJCAHN COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCC[N@@H+](Cc3cc(OC)ccc3[O-])C2)cc1 ZINC000011933609 556376962 /nfs/dbraw/zinc/37/69/62/556376962.db2.gz QTHDLGHZWHGHEX-HXUWFJFHSA-N 0 3 446.547 4.927 50 10 IJCAHN COc1ccc(N2CCN(CCn3c4ccccc4c4nc5ccccc5nc43)CC2)cc1 ZINC000054220063 568926988 /nfs/dbraw/zinc/92/69/88/568926988.db2.gz QODYYAQZIZWSGY-UHFFFAOYSA-N 0 3 437.547 4.569 50 10 IJCAHN C[C@H]1CCCN(c2cc(NCCN3CCCC3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641202 132324213 /nfs/dbraw/zinc/32/42/13/132324213.db2.gz YQNFBOAFCQPWRF-KRWDZBQOSA-N 0 3 430.552 4.783 50 10 IJCAHN O=C(NC1CCCC1)c1ccc(OC2CC[NH+](Cc3ccccc3[O-])CC2)c(Cl)c1 ZINC000012578521 527511015 /nfs/dbraw/zinc/51/10/15/527511015.db2.gz JQQSWBQTCPVJAF-UHFFFAOYSA-N 0 3 428.960 4.761 50 10 IJCAHN O=C(C1CC[NH+](Cc2ccccc2[O-])CC1)N(CCc1ccccc1)Cc1ccccc1 ZINC000004599806 556003943 /nfs/dbraw/zinc/00/39/43/556003943.db2.gz VOICOZXGZMWXBM-UHFFFAOYSA-N 0 3 428.576 4.876 50 10 IJCAHN COc1cccc(-c2ccccc2NC(=O)C2CC[NH+](Cc3cc(OC)ccc3[O-])CC2)c1 ZINC000012000059 556385527 /nfs/dbraw/zinc/38/55/27/556385527.db2.gz CFSANIMPSXMYFH-UHFFFAOYSA-N 0 3 446.547 4.927 50 10 IJCAHN COc1ccc(-n2c(CCC(=O)N[C@@H](C)CN(C)C)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023333933 557347962 /nfs/dbraw/zinc/34/79/62/557347962.db2.gz PMMBSIHNWOAMKX-SFHVURJKSA-N 0 3 439.987 4.805 50 10 IJCAHN Cc1cccc(N(C2CCN(Cc3ccccc3O)CC2)S(=O)(=O)c2ccccc2)c1 ZINC000034680510 555813479 /nfs/dbraw/zinc/81/34/79/555813479.db2.gz XCYACCWBGJMVEP-UHFFFAOYSA-N 0 3 436.577 4.561 50 10 IJCAHN CCOc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)Nc3ccc(OC)c(Cl)c3)CC2)c1[O-] ZINC000014879791 556453302 /nfs/dbraw/zinc/45/33/02/556453302.db2.gz YMWMUQVIJPUZQN-SFHVURJKSA-N 0 3 444.959 4.694 50 10 IJCAHN COc1cccc([C@@H]2C[N@H+](Cc3ccccc3[O-])C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000169679051 568990356 /nfs/dbraw/zinc/99/03/56/568990356.db2.gz ZOVRWWPLUBEOTM-NOZRDPDXSA-N 0 3 438.612 4.757 50 10 IJCAHN COc1cccc([C@@H]2C[N@@H+](Cc3ccccc3[O-])C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000169679051 568990358 /nfs/dbraw/zinc/99/03/58/568990358.db2.gz ZOVRWWPLUBEOTM-NOZRDPDXSA-N 0 3 438.612 4.757 50 10 IJCAHN C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297996 569131879 /nfs/dbraw/zinc/13/18/79/569131879.db2.gz FDYKZZGHTMXWHR-LJQANCHMSA-N 0 3 448.792 4.754 50 10 biogenic IJCAHN CN1CCc2cc([C@H](CNC(=O)c3cccc(C(F)(F)F)c3)N3CCCCC3)ccc21 ZINC000013007702 569306442 /nfs/dbraw/zinc/30/64/42/569306442.db2.gz UXLVFOMFPHRELX-QFIPXVFZSA-N 0 3 431.502 4.655 50 10 IJCAHN O=C(C1CC[NH+](Cc2c([O-])ccc3cc(Br)ccc32)CC1)N1CCCCCC1 ZINC000009256468 569516773 /nfs/dbraw/zinc/51/67/73/569516773.db2.gz YPFKUXCMQIIZNH-UHFFFAOYSA-N 0 3 445.401 4.923 50 10 IJCAHN COc1cccc([C@H]2C[N@H+](Cc3ccccc3[O-])C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740288 555883328 /nfs/dbraw/zinc/88/33/28/555883328.db2.gz ZOVRWWPLUBEOTM-UKILVPOCSA-N 0 3 438.612 4.757 50 10 IJCAHN COc1cccc([C@H]2C[N@@H+](Cc3ccccc3[O-])C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740288 555883330 /nfs/dbraw/zinc/88/33/30/555883330.db2.gz ZOVRWWPLUBEOTM-UKILVPOCSA-N 0 3 438.612 4.757 50 10 IJCAHN O=C(Nc1ccccn1)C1CC[NH+](Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000040155496 569493991 /nfs/dbraw/zinc/49/39/91/569493991.db2.gz QACMZEFPGWRMNB-UHFFFAOYSA-N 0 3 440.341 4.554 50 10 IJCAHN CCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000008603423 535521954 /nfs/dbraw/zinc/52/19/54/535521954.db2.gz IPYYZAPYSMQELZ-UHFFFAOYSA-N 0 3 430.552 4.926 50 10 IJCAHN COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCC[N@H+](Cc3c([O-])cccc3OC)C2)cc1 ZINC000011842481 556365934 /nfs/dbraw/zinc/36/59/34/556365934.db2.gz MEUGRFIGRQJCDH-HXUWFJFHSA-N 0 3 446.547 4.927 50 10 IJCAHN COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCC[N@@H+](Cc3c([O-])cccc3OC)C2)cc1 ZINC000011842481 556365937 /nfs/dbraw/zinc/36/59/37/556365937.db2.gz MEUGRFIGRQJCDH-HXUWFJFHSA-N 0 3 446.547 4.927 50 10 IJCAHN COc1ccccc1N1CC[NH+](Cc2c([O-])ccc3cc(Br)ccc32)CC1 ZINC000025765461 557225164 /nfs/dbraw/zinc/22/51/64/557225164.db2.gz STABTSZUZVKEQK-UHFFFAOYSA-N 0 3 427.342 4.639 50 10 IJCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@H]34)C[C@H]2C)cc1 ZINC000085889042 132225354 /nfs/dbraw/zinc/22/53/54/132225354.db2.gz GLLBRMNOAAYUEN-HOXSBREMSA-N 0 3 438.612 4.664 50 10 biogenic IJCAHN CCOc1ccc(C[N@H+](CCc2ccc3c(c2)OCO3)Cc2cc(OC)ccc2[O-])cc1 ZINC000000865273 555573474 /nfs/dbraw/zinc/57/34/74/555573474.db2.gz XRYPNEYSRQPUQL-UHFFFAOYSA-N 0 3 435.520 4.773 50 10 biogenic IJCAHN CCOc1ccc(C[N@@H+](CCc2ccc3c(c2)OCO3)Cc2cc(OC)ccc2[O-])cc1 ZINC000000865273 555573476 /nfs/dbraw/zinc/57/34/76/555573476.db2.gz XRYPNEYSRQPUQL-UHFFFAOYSA-N 0 3 435.520 4.773 50 10 biogenic IJCAHN CCN(CC)c1ccc(CN2CCC3(C[C@H]3C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000011790923 556355745 /nfs/dbraw/zinc/35/57/45/556355745.db2.gz VIJKKUMBEYOIJC-SANMLTNESA-N 0 3 433.640 4.884 50 10 IJCAHN CSc1ccc2c(c1)[C@@H](N1CCN(CCC3OCCO3)CC1)Cc1ccccc1S2 ZINC000022041197 526081355 /nfs/dbraw/zinc/08/13/55/526081355.db2.gz BJWPYCBMSGGWGZ-NRFANRHFSA-N 0 3 442.650 4.538 50 10 IJCAHN CC(C)C[NH+](CCNc1ccc(N=Nc2c[nH]c(=O)[n-]c2=O)c2ccccc12)CC(C)C ZINC000071767013 556693887 /nfs/dbraw/zinc/69/38/87/556693887.db2.gz QLYIBNFNDZBQMO-ZQHSETAFSA-N 0 3 436.560 4.658 50 10 IJCAHN CCN1CCN(c2ccc(NC(=O)c3cc(C)n(-c4ccc(OC)cc4)c3C)c(C)c2)CC1 ZINC000022007438 521699471 /nfs/dbraw/zinc/69/94/71/521699471.db2.gz CFMRBQAEHKJYKH-UHFFFAOYSA-N 0 3 446.595 4.805 50 10 IJCAHN CCN(CC)c1ccc(CN2CCC3(C[C@@H]3C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000011790922 556355806 /nfs/dbraw/zinc/35/58/06/556355806.db2.gz VIJKKUMBEYOIJC-AREMUKBSSA-N 0 3 433.640 4.884 50 10 IJCAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@@H]43)C[C@@H]2C)cc1 ZINC000061992856 556767197 /nfs/dbraw/zinc/76/71/97/556767197.db2.gz GLLBRMNOAAYUEN-JZBYRABOSA-N 0 3 438.612 4.664 50 10 biogenic IJCAHN CCOc1ccc(C2=NC3(CCN(CC)CC3)N[C@@H](c3cccc(OCC)c3O)C2)cc1 ZINC000065298390 569132018 /nfs/dbraw/zinc/13/20/18/569132018.db2.gz KUQMXYRAPWOZGB-HSZRJFAPSA-N 0 3 437.584 4.525 50 10 biogenic IJCAHN CCOc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@H](c3cccc(OC)c3O)C2)cc1 ZINC000065298247 569132016 /nfs/dbraw/zinc/13/20/16/569132016.db2.gz SLVGMWATYBELDI-QHCPKHFHSA-N 0 3 437.584 4.524 50 10 biogenic IJCAHN CC[N@H+](CC(=O)NCc1ccc(F)cc1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000002648061 569414424 /nfs/dbraw/zinc/41/44/24/569414424.db2.gz ADYVKTUBUNIMHB-UHFFFAOYSA-N 0 3 445.332 4.585 50 10 IJCAHN CC[N@@H+](CC(=O)NCc1ccc(F)cc1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000002648061 569414425 /nfs/dbraw/zinc/41/44/25/569414425.db2.gz ADYVKTUBUNIMHB-UHFFFAOYSA-N 0 3 445.332 4.585 50 10 IJCAHN COc1ccc(CC[N@H+](C)Cc2c([O-])ccc3cc(Br)ccc32)cc1OC ZINC000013136109 556483691 /nfs/dbraw/zinc/48/36/91/556483691.db2.gz BHMVZMIQVFJZHL-UHFFFAOYSA-N 0 3 430.342 5.000 50 10 IJCAHN COc1ccc(CC[N@@H+](C)Cc2c([O-])ccc3cc(Br)ccc32)cc1OC ZINC000013136109 556483692 /nfs/dbraw/zinc/48/36/92/556483692.db2.gz BHMVZMIQVFJZHL-UHFFFAOYSA-N 0 3 430.342 5.000 50 10 IJCAHN COc1ccc(CCN[C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000100712874 556655836 /nfs/dbraw/zinc/65/58/36/556655836.db2.gz RWGAQBRGPLFKRX-FPDKYURTSA-N 0 3 428.492 4.575 50 10 IJCAHN COc1ccc(CCN[C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000100712876 556655904 /nfs/dbraw/zinc/65/59/04/556655904.db2.gz RWGAQBRGPLFKRX-TXYDOONASA-N 0 3 428.492 4.575 50 10 IJCAHN COc1ccc(N2CC[NH+](Cc3c([O-])ccc4cc(Br)ccc43)CC2)cc1 ZINC000025392514 557207713 /nfs/dbraw/zinc/20/77/13/557207713.db2.gz IBRGVIRBOKGSSW-UHFFFAOYSA-N 0 3 427.342 4.639 50 10 IJCAHN COc1ccccc1CCN[C@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000100712978 556655788 /nfs/dbraw/zinc/65/57/88/556655788.db2.gz UHCPVOKANKFBAQ-HEIIZWRGSA-N 0 3 428.492 4.575 50 10 IJCAHN CCCC[NH+](CCCC)CCNc1ccc(N=Nc2c[nH]c(=O)[n-]c2=O)c2ccccc12 ZINC000071767014 556693932 /nfs/dbraw/zinc/69/39/32/556693932.db2.gz BESKSKWDCREGNA-ZQHSETAFSA-N 0 3 436.560 4.946 50 10 IJCAHN CCc1cccc(CC)c1NC(=O)c1c(C)oc2ccc(O)c(CN3CCN(C)CC3)c21 ZINC000019794023 563023095 /nfs/dbraw/zinc/02/30/95/563023095.db2.gz PFRAMLWWDAUINJ-UHFFFAOYSA-N 0 3 435.568 4.571 50 10 IJCAHN COc1ccc(CN[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cccn1 ZINC000012297498 524086232 /nfs/dbraw/zinc/08/62/32/524086232.db2.gz SFDIBBSIRICWBQ-XMMPIXPASA-N 0 3 441.579 4.910 50 10 IJCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[NH+]3CCN(C/C=C/c4ccccc4)CC3)c2)c1 ZINC000019810417 556918905 /nfs/dbraw/zinc/91/89/05/556918905.db2.gz CFGFFQDNTBXDKI-RMKNXTFCSA-N 0 3 444.575 4.907 50 10 IJCAHN CCOC(=O)c1c(CN(C)C)oc2cc(C[NH+](C)C)c([O-])c(CSc3ccccc3)c21 ZINC000001303814 562921136 /nfs/dbraw/zinc/92/11/36/562921136.db2.gz FTBSQBKUYKATOD-UHFFFAOYSA-N 0 3 442.581 4.731 50 10 IJCAHN O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)cc1Cc1ccco1 ZINC000226761966 569429263 /nfs/dbraw/zinc/42/92/63/569429263.db2.gz KNFCVYDTUVWURJ-UHFFFAOYSA-N 0 3 443.503 4.960 50 10 IJCAHN COc1ccc(Cl)cc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137550 132306414 /nfs/dbraw/zinc/30/64/14/132306414.db2.gz IWCNFMPWPUCMOR-HSZRJFAPSA-N 0 3 442.003 4.688 50 10 IJCAHN CC[NH+](CC)Cc1cc(C2N(C(C)=O)c3cccc4cccc(c43)N2C(C)=O)ccc1[O-] ZINC000006511919 535599288 /nfs/dbraw/zinc/59/92/88/535599288.db2.gz MVBVFZLFLNPLHP-UHFFFAOYSA-N 0 3 431.536 4.805 50 10 IJCAHN COc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683537 555819061 /nfs/dbraw/zinc/81/90/61/555819061.db2.gz LNRYNOOYEVTRPT-UHFFFAOYSA-N 0 3 434.511 4.851 50 10 IJCAHN Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CCN(Cc3ccccc3O)CC2)cc1 ZINC000034683893 555819492 /nfs/dbraw/zinc/81/94/92/555819492.db2.gz WDRPSSKOTLMDES-UHFFFAOYSA-N 0 3 436.577 4.561 50 10 IJCAHN COc1cccc(CCN[C@@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000100712906 556655993 /nfs/dbraw/zinc/65/59/93/556655993.db2.gz KMCTWWGKPPMAFH-FPDKYURTSA-N 0 3 428.492 4.575 50 10 IJCAHN CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000065298408 569132035 /nfs/dbraw/zinc/13/20/35/569132035.db2.gz YTCADAVFPONXCL-HSZRJFAPSA-N 0 3 437.584 4.524 50 10 biogenic IJCAHN COc1ccc(Cl)cc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137554 132306456 /nfs/dbraw/zinc/30/64/56/132306456.db2.gz IWCNFMPWPUCMOR-QHCPKHFHSA-N 0 3 442.003 4.688 50 10 IJCAHN C[C@@H]1CCCN(c2cc(NCCN3CCCC3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641197 132324193 /nfs/dbraw/zinc/32/41/93/132324193.db2.gz YQNFBOAFCQPWRF-QGZVFWFLSA-N 0 3 430.552 4.783 50 10 IJCAHN COc1cccc([C@H]2C[N@H+](Cc3ccccc3[O-])C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740289 555883301 /nfs/dbraw/zinc/88/33/01/555883301.db2.gz ZOVRWWPLUBEOTM-ILBGXUMGSA-N 0 3 438.612 4.757 50 10 IJCAHN COc1cccc([C@H]2C[N@@H+](Cc3ccccc3[O-])C[C@@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000034740289 555883303 /nfs/dbraw/zinc/88/33/03/555883303.db2.gz ZOVRWWPLUBEOTM-ILBGXUMGSA-N 0 3 438.612 4.757 50 10 IJCAHN COc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)Nc3ccc4sc(C)nc4c3)CC2)c1[O-] ZINC000011911050 556374960 /nfs/dbraw/zinc/37/49/60/556374960.db2.gz OINWSMUZHHWJSC-GOSISDBHSA-N 0 3 437.565 4.560 50 10 IJCAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)C[C@@H]2C)cc1 ZINC000085907436 557271662 /nfs/dbraw/zinc/27/16/62/557271662.db2.gz KROIZQLPVOFDSY-DZQVUDGASA-N 0 3 438.612 4.520 50 10 biogenic IJCAHN CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000065298406 569131997 /nfs/dbraw/zinc/13/19/97/569131997.db2.gz YTCADAVFPONXCL-QHCPKHFHSA-N 0 3 437.584 4.524 50 10 biogenic IJCAHN COc1ccc(-c2ccccc2NC(=O)[C@H]2CCC[N@H+](Cc3cc(OC)ccc3[O-])C2)cc1 ZINC000011933610 556376938 /nfs/dbraw/zinc/37/69/38/556376938.db2.gz QTHDLGHZWHGHEX-FQEVSTJZSA-N 0 3 446.547 4.927 50 10 IJCAHN COc1ccc(-c2ccccc2NC(=O)[C@H]2CCC[N@@H+](Cc3cc(OC)ccc3[O-])C2)cc1 ZINC000011933610 556376941 /nfs/dbraw/zinc/37/69/41/556376941.db2.gz QTHDLGHZWHGHEX-FQEVSTJZSA-N 0 3 446.547 4.927 50 10 IJCAHN CCOc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)Nc3ccc(OC)c(Cl)c3)CC2)c1[O-] ZINC000014879790 556453165 /nfs/dbraw/zinc/45/31/65/556453165.db2.gz YMWMUQVIJPUZQN-GOSISDBHSA-N 0 3 444.959 4.694 50 10 IJCAHN O=C(Nc1cccc(N2CCC(N3CCSCC3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000015072295 556496718 /nfs/dbraw/zinc/49/67/18/556496718.db2.gz DJWRUNUIHIMQRT-UHFFFAOYSA-N 0 3 449.542 4.975 50 10 IJCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)C[C@H]2C)cc1 ZINC000061999403 556764019 /nfs/dbraw/zinc/76/40/19/556764019.db2.gz KROIZQLPVOFDSY-PDMVANRTSA-N 0 3 438.612 4.520 50 10 biogenic IJCAHN CCn1c2ccccc2c2cc(CN3CCN(Cc4cc(OC)ccc4O)CC3)ccc21 ZINC000019841285 556929910 /nfs/dbraw/zinc/92/99/10/556929910.db2.gz KDSCIMDJGIBZJT-UHFFFAOYSA-N 0 3 429.564 4.846 50 10 IJCAHN CCOc1cccc(C[N@H+](CC)C[C@H]2CCCN(CCc3cccc(OC)c3)C2)c1[O-] ZINC000011812771 562979289 /nfs/dbraw/zinc/97/92/89/562979289.db2.gz ZRWDGOQXUOJAHZ-JOCHJYFZSA-N 0 3 426.601 4.576 50 10 IJCAHN CCOc1cccc(C[N@@H+](CC)C[C@H]2CCCN(CCc3cccc(OC)c3)C2)c1[O-] ZINC000011812771 562979290 /nfs/dbraw/zinc/97/92/90/562979290.db2.gz ZRWDGOQXUOJAHZ-JOCHJYFZSA-N 0 3 426.601 4.576 50 10 IJCAHN CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1cc(Br)ccc1[O-])N2 ZINC000065298089 569131874 /nfs/dbraw/zinc/13/18/74/569131874.db2.gz RGKXEYCJQYVAHQ-OAQYLSRUSA-N 0 3 442.401 4.799 50 10 biogenic IJCAHN CN1CCCc2cc([C@H](CNC(=O)c3cccc(C(F)(F)F)c3)N3CCCC3)ccc21 ZINC000016915653 569165970 /nfs/dbraw/zinc/16/59/70/569165970.db2.gz UFMUPVCLOAHTNJ-QFIPXVFZSA-N 0 3 431.502 4.655 50 10 IJCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@H]34)C[C@@H]2C)cc1 ZINC000085889044 132225600 /nfs/dbraw/zinc/22/56/00/132225600.db2.gz GLLBRMNOAAYUEN-OONXPTISSA-N 0 3 438.612 4.664 50 10 biogenic IJCAHN CCOc1cccc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1O ZINC000020909117 521340993 /nfs/dbraw/zinc/34/09/93/521340993.db2.gz XJKHKNPRUMUPLT-FQEVSTJZSA-N 0 3 438.597 4.591 50 10 IJCAHN CCOc1cccc(C[N@@H+]2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1[O-] ZINC000020909117 521341003 /nfs/dbraw/zinc/34/10/03/521341003.db2.gz XJKHKNPRUMUPLT-FQEVSTJZSA-N 0 3 438.597 4.591 50 10 IJCAHN CCOc1cccc(C[N@H+]2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1[O-] ZINC000020909117 521341011 /nfs/dbraw/zinc/34/10/11/521341011.db2.gz XJKHKNPRUMUPLT-FQEVSTJZSA-N 0 3 438.597 4.591 50 10 IJCAHN C[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297994 569131846 /nfs/dbraw/zinc/13/18/46/569131846.db2.gz FDYKZZGHTMXWHR-IBGZPJMESA-N 0 3 448.792 4.754 50 10 biogenic IJCAHN O=C1c2ccccc2-c2onc3c2c1c(NCCN1CCCC1)cc3N1CCCCCC1 ZINC000009641499 569555713 /nfs/dbraw/zinc/55/57/13/569555713.db2.gz IVEFKQSZTYKRAR-UHFFFAOYSA-N 0 3 430.552 4.927 50 10 IJCAHN COc1ccc(CN[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)cc1Cn1cccn1 ZINC000012297499 524091611 /nfs/dbraw/zinc/09/16/11/524091611.db2.gz SFDIBBSIRICWBQ-DEOSSOPVSA-N 0 3 441.579 4.910 50 10 IJCAHN COc1ccccc1C(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000034683600 555819053 /nfs/dbraw/zinc/81/90/53/555819053.db2.gz DLRASFHTBJTNEM-UHFFFAOYSA-N 0 3 434.511 4.851 50 10 IJCAHN COc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)Nc3ccc4sc(C)nc4c3)CC2)c1[O-] ZINC000011911051 556375019 /nfs/dbraw/zinc/37/50/19/556375019.db2.gz OINWSMUZHHWJSC-SFHVURJKSA-N 0 3 437.565 4.560 50 10 IJCAHN CCOc1cccc(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)c1O ZINC000020909114 521338421 /nfs/dbraw/zinc/33/84/21/521338421.db2.gz XJKHKNPRUMUPLT-HXUWFJFHSA-N 0 3 438.597 4.591 50 10 IJCAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)c1[O-] ZINC000020909114 521338426 /nfs/dbraw/zinc/33/84/26/521338426.db2.gz XJKHKNPRUMUPLT-HXUWFJFHSA-N 0 3 438.597 4.591 50 10 IJCAHN CCOc1cccc(C[N@H+]2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)c1[O-] ZINC000020909114 521338432 /nfs/dbraw/zinc/33/84/32/521338432.db2.gz XJKHKNPRUMUPLT-HXUWFJFHSA-N 0 3 438.597 4.591 50 10 IJCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@@H](C)c3nccs3)CC2)c1 ZINC000014984080 556471926 /nfs/dbraw/zinc/47/19/26/556471926.db2.gz DVGBQGZXSWICJX-KRWDZBQOSA-N 0 3 436.581 4.724 50 10 IJCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@H](C)c3nccs3)CC2)c1 ZINC000014984084 556471966 /nfs/dbraw/zinc/47/19/66/556471966.db2.gz DVGBQGZXSWICJX-QGZVFWFLSA-N 0 3 436.581 4.724 50 10 IJCAHN CC[NH+]1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1cc(Br)ccc1[O-])N2 ZINC000065298087 569131895 /nfs/dbraw/zinc/13/18/95/569131895.db2.gz RGKXEYCJQYVAHQ-NRFANRHFSA-N 0 3 442.401 4.799 50 10 biogenic IJCAHN O=C1c2ccccc2-c2onc3c2c1c(NCCN1CCCCC1)cc3N1CCCCC1 ZINC000009641311 132324362 /nfs/dbraw/zinc/32/43/62/132324362.db2.gz MIMHXQFTSKALAY-UHFFFAOYSA-N 0 3 430.552 4.927 50 10 IJCAHN CN(Cc1c([O-])ccc2cc(-c3ccccc3)c(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000524729527 568903932 /nfs/dbraw/zinc/90/39/32/568903932.db2.gz XJRWCBFHUSMFEC-XUZZJYLKSA-N 0 3 432.564 4.862 50 10 biogenic IJCAHN CN(Cc1c([O-])ccc2cc(-c3ccccc3)c(=O)oc21)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524729527 568903934 /nfs/dbraw/zinc/90/39/34/568903934.db2.gz XJRWCBFHUSMFEC-XUZZJYLKSA-N 0 3 432.564 4.862 50 10 biogenic IJCAHN CCOc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@@H](c3cccc(OC)c3O)C2)cc1 ZINC000065298249 569132024 /nfs/dbraw/zinc/13/20/24/569132024.db2.gz SLVGMWATYBELDI-HSZRJFAPSA-N 0 3 437.584 4.524 50 10 biogenic IJCAHN CCOc1ccc(C2=NC3(CCN(CC)CC3)N[C@H](c3cccc(OCC)c3O)C2)cc1 ZINC000065298388 569132043 /nfs/dbraw/zinc/13/20/43/569132043.db2.gz KUQMXYRAPWOZGB-QHCPKHFHSA-N 0 3 437.584 4.525 50 10 biogenic IJCAHN CN1CCc2cc([C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)N3CCCCC3)ccc21 ZINC000013007701 569306415 /nfs/dbraw/zinc/30/64/15/569306415.db2.gz UXLVFOMFPHRELX-JOCHJYFZSA-N 0 3 431.502 4.655 50 10 IJCAHN COc1ccc2ccc(O)c(CN3CCN(Cc4csc(C(C)(C)C)n4)CC3)c2c1 ZINC000040139228 569490821 /nfs/dbraw/zinc/49/08/21/569490821.db2.gz PVYCTFCMTKWIRR-UHFFFAOYSA-N 0 3 425.598 4.626 50 10 IJCAHN CN(C)c1ccc(/C=C/CN2CCC3(C[C@@H]3C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000014991020 556475171 /nfs/dbraw/zinc/47/51/71/556475171.db2.gz BZYMQXMRNZWJHP-UWAOBNACSA-N 0 3 431.624 4.617 50 10 IJCAHN CCN(Cc1ccccc1)c1ccc(CNCc2ccc(CN3CCOCC3)cc2)cc1 ZINC000023866349 557121521 /nfs/dbraw/zinc/12/15/21/557121521.db2.gz RZLARJGKLZDKIP-UHFFFAOYSA-N 0 3 429.608 4.835 50 10 IJCAHN C[N@H+](Cc1ccc(C(=O)NC2CC2)cc1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000027540597 557264764 /nfs/dbraw/zinc/26/47/64/557264764.db2.gz PWJUZQQDTKFGEW-UHFFFAOYSA-N 0 3 439.353 4.832 50 10 IJCAHN C[N@@H+](Cc1ccc(C(=O)NC2CC2)cc1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000027540597 557264767 /nfs/dbraw/zinc/26/47/67/557264767.db2.gz PWJUZQQDTKFGEW-UHFFFAOYSA-N 0 3 439.353 4.832 50 10 IJCAHN CSc1ccc2c(c1)[C@H](N1CCN(CCC3OCCO3)CC1)Cc1ccccc1S2 ZINC000022041199 526081750 /nfs/dbraw/zinc/08/17/50/526081750.db2.gz BJWPYCBMSGGWGZ-OAQYLSRUSA-N 0 3 442.650 4.538 50 10 IJCAHN COc1ccc(-n2c(CCC(=O)N[C@H](C)CN(C)C)ccc2-c2ccc(Cl)cc2)cc1 ZINC000023333935 557347966 /nfs/dbraw/zinc/34/79/66/557347966.db2.gz PMMBSIHNWOAMKX-GOSISDBHSA-N 0 3 439.987 4.805 50 10 IJCAHN CN(C)c1ccc(/C=C/CN2CCC3(C[C@H]3C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000014991022 556475212 /nfs/dbraw/zinc/47/52/12/556475212.db2.gz BZYMQXMRNZWJHP-DICASGCDSA-N 0 3 431.624 4.617 50 10 IJCAHN C[N@@H+](Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000409413312 556640806 /nfs/dbraw/zinc/64/08/06/556640806.db2.gz HLQNQAXVUKKTSY-GBXCKJPGSA-N 0 3 432.564 4.862 50 10 biogenic IJCAHN C[N@H+](Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000409413312 556640809 /nfs/dbraw/zinc/64/08/09/556640809.db2.gz HLQNQAXVUKKTSY-GBXCKJPGSA-N 0 3 432.564 4.862 50 10 biogenic IJCAHN CN(Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000409413312 556640811 /nfs/dbraw/zinc/64/08/11/556640811.db2.gz HLQNQAXVUKKTSY-GBXCKJPGSA-N 0 3 432.564 4.862 50 10 biogenic IJCAHN CN(Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000409413312 556640812 /nfs/dbraw/zinc/64/08/12/556640812.db2.gz HLQNQAXVUKKTSY-GBXCKJPGSA-N 0 3 432.564 4.862 50 10 biogenic IJCAHN COc1cccc(CCN[C@H]2CC(=O)N(c3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000100712909 556655768 /nfs/dbraw/zinc/65/57/68/556655768.db2.gz KMCTWWGKPPMAFH-TXYDOONASA-N 0 3 428.492 4.575 50 10 IJCAHN COC1CCN(Cc2ccc(C(=O)NCc3ccc(N(C)C4CCCCC4)cc3)cc2)CC1 ZINC000070018584 569528785 /nfs/dbraw/zinc/52/87/85/569528785.db2.gz FWXYHGQLMUFCDW-UHFFFAOYSA-N 0 3 449.639 4.996 50 10 IJCAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)C[C@@H]2C)cc1 ZINC000085907444 132225507 /nfs/dbraw/zinc/22/55/07/132225507.db2.gz KROIZQLPVOFDSY-SXFDPTLRSA-N 0 3 438.612 4.520 50 10 biogenic IJCAHN CCOc1ccc(CN(C)Cc2cc(C3SCCS3)cc(OC)c2O)cc1OC ZINC000012923998 520960245 /nfs/dbraw/zinc/96/02/45/520960245.db2.gz FJRXZHZHAJOWTQ-UHFFFAOYSA-N 0 3 435.611 4.919 50 10 IJCAHN COc1ccc(-c2ccccc2NC(=O)[C@H]2CCC[N@H+](Cc3c([O-])cccc3OC)C2)cc1 ZINC000011842482 556365921 /nfs/dbraw/zinc/36/59/21/556365921.db2.gz MEUGRFIGRQJCDH-FQEVSTJZSA-N 0 3 446.547 4.927 50 10 IJCAHN COc1ccc(-c2ccccc2NC(=O)[C@H]2CCC[N@@H+](Cc3c([O-])cccc3OC)C2)cc1 ZINC000011842482 556365923 /nfs/dbraw/zinc/36/59/23/556365923.db2.gz MEUGRFIGRQJCDH-FQEVSTJZSA-N 0 3 446.547 4.927 50 10 IJCAHN OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000028643021 556457825 /nfs/dbraw/zinc/45/78/25/556457825.db2.gz NJMYODHXAKYRHW-BLLMUTORSA-N 0 3 434.527 4.602 50 10 world IJCAHN COc1ccccc1CCN[C@@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000100712976 556655943 /nfs/dbraw/zinc/65/59/43/556655943.db2.gz UHCPVOKANKFBAQ-MWHYSOGASA-N 0 3 428.492 4.575 50 10 IJCAHN COc1cccc([C@@H]2C[N@H+](Cc3ccccc3[O-])C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000248266642 556678263 /nfs/dbraw/zinc/67/82/63/556678263.db2.gz ZOVRWWPLUBEOTM-ZCYQVOJMSA-N 0 3 438.612 4.757 50 10 IJCAHN COc1cccc([C@@H]2C[N@@H+](Cc3ccccc3[O-])C[C@H]2CN(CC(C)C)C(=O)C(C)C)c1 ZINC000248266642 556678265 /nfs/dbraw/zinc/67/82/65/556678265.db2.gz ZOVRWWPLUBEOTM-ZCYQVOJMSA-N 0 3 438.612 4.757 50 10 IJCAHN CCOc1ccccc1N1CC[NH+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2[O-])CC1 ZINC000023250288 557078658 /nfs/dbraw/zinc/07/86/58/557078658.db2.gz SMIZUJASEWBJOW-UHFFFAOYSA-N 0 3 432.520 4.509 50 10 IJCAHN CCOc1cccc(C[N@H+](CC)C[C@@H]2CCCN(CCc3cccc(OC)c3)C2)c1[O-] ZINC000011812769 562979320 /nfs/dbraw/zinc/97/93/20/562979320.db2.gz ZRWDGOQXUOJAHZ-QFIPXVFZSA-N 0 3 426.601 4.576 50 10 IJCAHN CCOc1cccc(C[N@@H+](CC)C[C@@H]2CCCN(CCc3cccc(OC)c3)C2)c1[O-] ZINC000011812769 562979321 /nfs/dbraw/zinc/97/93/21/562979321.db2.gz ZRWDGOQXUOJAHZ-QFIPXVFZSA-N 0 3 426.601 4.576 50 10 IJCAHN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000013134315 132345692 /nfs/dbraw/zinc/34/56/92/132345692.db2.gz RLSGVCUEEJAGFU-UHFFFAOYSA-N 0 3 431.414 4.795 50 10 IJCAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)C[C@H]2C)cc1 ZINC000061999402 556764059 /nfs/dbraw/zinc/76/40/59/556764059.db2.gz KROIZQLPVOFDSY-NRPOGKOASA-N 0 3 438.612 4.520 50 10 biogenic IJCAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@@H]43)C[C@H]2C)cc1 ZINC000061992855 556767149 /nfs/dbraw/zinc/76/71/49/556767149.db2.gz GLLBRMNOAAYUEN-CZNRKLIOSA-N 0 3 438.612 4.664 50 10 biogenic IJCAHN OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000029489118 556476971 /nfs/dbraw/zinc/47/69/71/556476971.db2.gz NJMYODHXAKYRHW-DVZOWYKESA-N 0 3 434.527 4.602 50 10 world IJCAHN CN1CCCc2cc([C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)N3CCCC3)ccc21 ZINC000016915650 569166108 /nfs/dbraw/zinc/16/61/08/569166108.db2.gz UFMUPVCLOAHTNJ-JOCHJYFZSA-N 0 3 431.502 4.655 50 10 IJCAHN