smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CC(=O)N2CC[N@H+](C)C[C@](O)(Cn3cc[nH+]c3C)C2)cc1 ZINC000257343235 488526285 /nfs/dbraw/zinc/52/62/85/488526285.db2.gz ZSBAICIMPMRVRY-FQEVSTJZSA-N 2 2 372.469 0.948 40 0 FCABLP COc1ccc(CC(=O)N2CC[N@@H+](C)C[C@](O)(Cn3cc[nH+]c3C)C2)cc1 ZINC000257343235 488526287 /nfs/dbraw/zinc/52/62/87/488526287.db2.gz ZSBAICIMPMRVRY-FQEVSTJZSA-N 2 2 372.469 0.948 40 0 FCABLP CN(Cc1ccccc1)[C@@H]1[C@@H](C[NH2+]C2CC[NH+](C)CC2)O[C@@H](CO)[C@H]1O ZINC000020465961 523352665 /nfs/dbraw/zinc/35/26/65/523352665.db2.gz QELMXXPVXVTWOH-IYWMVGAKSA-N 2 2 363.502 0.291 40 0 biogenic,in-vitro FCABLP C[C@@H]1C[NH+](CC(=O)N2CCc3nc([C@H]4CCC[NH2+]C4)ncc3C2)C[C@@H](C)O1 ZINC000019497427 487604395 /nfs/dbraw/zinc/60/43/95/487604395.db2.gz VLWVMHRSGCAWJL-OAGGEKHMSA-N 2 2 373.501 0.938 40 0 FCABLP COc1ccc(C[N@H+](C)C[C@]2(O)CCN(C(=O)Cn3cc[nH+]c3)C2)cc1 ZINC000257255412 488523847 /nfs/dbraw/zinc/52/38/47/488523847.db2.gz KHIZHCGTXUWFNQ-LJQANCHMSA-N 2 2 358.442 0.987 40 0 FCABLP COc1ccc(C[N@@H+](C)C[C@]2(O)CCN(C(=O)Cn3cc[nH+]c3)C2)cc1 ZINC000257255412 488523849 /nfs/dbraw/zinc/52/38/49/488523849.db2.gz KHIZHCGTXUWFNQ-LJQANCHMSA-N 2 2 358.442 0.987 40 0 FCABLP COc1ccc(C[N@H+](C)C[C@@]2(O)CCN(C(=O)Cn3cc[nH+]c3)C2)cc1 ZINC000257255411 488524341 /nfs/dbraw/zinc/52/43/41/488524341.db2.gz KHIZHCGTXUWFNQ-IBGZPJMESA-N 2 2 358.442 0.987 40 0 FCABLP COc1ccc(C[N@@H+](C)C[C@@]2(O)CCN(C(=O)Cn3cc[nH+]c3)C2)cc1 ZINC000257255411 488524342 /nfs/dbraw/zinc/52/43/42/488524342.db2.gz KHIZHCGTXUWFNQ-IBGZPJMESA-N 2 2 358.442 0.987 40 0 FCABLP Cc1[nH+]c2ccccn2c1CC(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257265362 488524821 /nfs/dbraw/zinc/52/48/21/488524821.db2.gz LYIVGFKXPZVCKO-SPYBWZPUSA-N 2 2 358.442 0.526 40 0 FCABLP C[NH+]1CCN([C@H]2C[N@H+](Cc3cccc(C[NH+]4CCOCC4)c3)C[C@@H]2O)CC1 ZINC000585273848 491720702 /nfs/dbraw/zinc/72/07/02/491720702.db2.gz SFGSHYPOQVHNOZ-SFTDATJTSA-N 3 2 374.529 0.311 40 0 FCABLP C[NH+]1CCN([C@H]2C[N@@H+](Cc3cccc(C[NH+]4CCOCC4)c3)C[C@@H]2O)CC1 ZINC000585273848 491720704 /nfs/dbraw/zinc/72/07/04/491720704.db2.gz SFGSHYPOQVHNOZ-SFTDATJTSA-N 3 2 374.529 0.311 40 0 FCABLP C[NH+]1CCN([C@H]2C[N@H+](Cc3cccc(CN4CCOCC4)c3)C[C@@H]2O)CC1 ZINC000585273848 491720706 /nfs/dbraw/zinc/72/07/06/491720706.db2.gz SFGSHYPOQVHNOZ-SFTDATJTSA-N 2 2 374.529 0.311 40 0 FCABLP C[NH+]1CCN([C@H]2C[N@@H+](Cc3cccc(CN4CCOCC4)c3)C[C@@H]2O)CC1 ZINC000585273848 491720707 /nfs/dbraw/zinc/72/07/07/491720707.db2.gz SFGSHYPOQVHNOZ-SFTDATJTSA-N 2 2 374.529 0.311 40 0 FCABLP C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000020465964 523350071 /nfs/dbraw/zinc/35/00/71/523350071.db2.gz OTTACDKEHLVOAI-FCGDIQPGSA-N 2 2 350.459 0.376 40 0 biogenic,in-vitro FCABLP C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000020465964 523350077 /nfs/dbraw/zinc/35/00/77/523350077.db2.gz OTTACDKEHLVOAI-FCGDIQPGSA-N 2 2 350.459 0.376 40 0 biogenic,in-vitro FCABLP CNC(=O)[C@@H](c1ccccc1OC)[N@@H+]1CCC[C@H]1C(=O)NCC[NH+](C)C ZINC000096113103 488489012 /nfs/dbraw/zinc/48/90/12/488489012.db2.gz YSCHBPATGWGKCS-DOTOQJQBSA-N 2 2 362.474 0.625 40 0 biogenic,in-vitro FCABLP CNC(=O)[C@@H](c1ccccc1OC)[N@H+]1CCC[C@H]1C(=O)NCC[NH+](C)C ZINC000096113103 488489015 /nfs/dbraw/zinc/48/90/15/488489015.db2.gz YSCHBPATGWGKCS-DOTOQJQBSA-N 2 2 362.474 0.625 40 0 biogenic,in-vitro FCABLP C[C@]1(C(=O)NCCO)CCC[N@@H+]1Cc1cccc(C[NH+]2CCOCC2)c1 ZINC000257340575 488526432 /nfs/dbraw/zinc/52/64/32/488526432.db2.gz ZGSVKXDHMVWPEF-HXUWFJFHSA-N 2 2 361.486 0.982 40 0 FCABLP C[C@]1(C(=O)NCCO)CCC[N@H+]1Cc1cccc(C[NH+]2CCOCC2)c1 ZINC000257340575 488526435 /nfs/dbraw/zinc/52/64/35/488526435.db2.gz ZGSVKXDHMVWPEF-HXUWFJFHSA-N 2 2 361.486 0.982 40 0 FCABLP C[C@@H](C(=O)N1CCC[C@H](c2ncc3c(n2)CC[NH2+]C3)C1)[NH+]1CCOCC1 ZINC000019078513 487602610 /nfs/dbraw/zinc/60/26/10/487602610.db2.gz UXZKSTJTCSOYCN-GJZGRUSLSA-N 2 2 359.474 0.549 40 0 FCABLP CC(C)[NH+]1CCN(S(=O)(=O)c2cnccc2N2CC[NH2+]CC2)CC1 ZINC000072210673 488379410 /nfs/dbraw/zinc/37/94/10/488379410.db2.gz USVMGHMFHLJBCJ-UHFFFAOYSA-N 2 2 353.492 0.206 40 0 FCABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000054112907 205197393 /nfs/dbraw/zinc/19/73/93/205197393.db2.gz SKRXTHMILLGYIN-HZPDHXFCSA-N 2 2 358.442 0.949 40 0 FCABLP O=C(C[NH+]1CCC(c2cncc(-n3cc[nH+]c3)n2)CC1)N1CCOCC1 ZINC000072355547 488379866 /nfs/dbraw/zinc/37/98/66/488379866.db2.gz SQVOYPZXNHWZIV-UHFFFAOYSA-N 2 2 356.430 0.701 40 0 FCABLP CC(=O)N1CC[NH+](C[C@@H]2OC[C@H]([NH2+]C3Cc4ccccc4C3)[C@H]2O)CC1 ZINC000514288399 490768948 /nfs/dbraw/zinc/76/89/48/490768948.db2.gz CNLCTBKUYCHGRV-SLFFLAALSA-N 2 2 359.470 0.036 40 0 biogenic,in-vitro FCABLP CC[NH+](CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)[C@@H]1O ZINC000012483634 206292235 /nfs/dbraw/zinc/29/22/35/206292235.db2.gz OBXINIZUQJRJAV-HSFUPAIVSA-N 2 2 350.415 0.700 40 0 biogenic,in-vitro FCABLP CCOCCOc1ccc(C[N@H+]2C[C@@H](N3CC[NH+](C)CC3)[C@@H](O)C2)cc1 ZINC000585269630 491720557 /nfs/dbraw/zinc/72/05/57/491720557.db2.gz DMAIRSBFSQVHDV-UXHICEINSA-N 2 2 363.502 0.894 40 0 FCABLP CCOCCOc1ccc(C[N@@H+]2C[C@@H](N3CC[NH+](C)CC3)[C@@H](O)C2)cc1 ZINC000585269630 491720559 /nfs/dbraw/zinc/72/05/59/491720559.db2.gz DMAIRSBFSQVHDV-UXHICEINSA-N 2 2 363.502 0.894 40 0 FCABLP CC[NH+](CC)C[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)Cc2c[nH+]cn21 ZINC000306125946 488893968 /nfs/dbraw/zinc/89/39/68/488893968.db2.gz DGQJKNVNCFIHMR-CQSZACIVSA-N 2 2 352.464 0.704 40 0 FCABLP Cc1[nH+]ccn1-c1cncc([C@H]2CCC[N@@H+]2CC(=O)N2CCOCC2)n1 ZINC000072378727 488379812 /nfs/dbraw/zinc/37/98/12/488379812.db2.gz VRQZUVLMUXKCAY-MRXNPFEDSA-N 2 2 356.430 0.966 40 0 FCABLP Cc1[nH+]ccn1-c1cncc([C@H]2CCC[N@H+]2CC(=O)N2CCOCC2)n1 ZINC000072378727 488379813 /nfs/dbraw/zinc/37/98/13/488379813.db2.gz VRQZUVLMUXKCAY-MRXNPFEDSA-N 2 2 356.430 0.966 40 0 FCABLP O=C(NCC[NH+]1CCOCC1)C1=NO[C@@]2(CC[N@H+](Cc3ccncc3)C2)C1 ZINC000096225696 488491109 /nfs/dbraw/zinc/49/11/09/488491109.db2.gz PNQMLMLWUWHGIL-IBGZPJMESA-N 2 2 373.457 0.251 40 0 FCABLP O=C(NCC[NH+]1CCOCC1)C1=NO[C@@]2(CC[N@@H+](Cc3ccncc3)C2)C1 ZINC000096225696 488491111 /nfs/dbraw/zinc/49/11/11/488491111.db2.gz PNQMLMLWUWHGIL-IBGZPJMESA-N 2 2 373.457 0.251 40 0 FCABLP C[NH+]1CCC([NH2+][C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(-c3ccccc3)nn2)CC1 ZINC001548925275 1267771997 /nfs/dbraw/zinc/77/19/97/1267771997.db2.gz IVDHGDLRNOKJOD-IPMKNSEASA-N 2 2 357.458 0.757 40 0 FCABLP Cc1cc(=O)n2c(n1)NC(N1CC[NH+](CCO)CC1)=[NH+][C@@H]2[C@H]1CC=CCC1 ZINC000009289570 206247832 /nfs/dbraw/zinc/24/78/32/206247832.db2.gz KGWUXHJYMMWTBP-RDJZCZTQSA-N 2 2 372.473 0.798 40 0 FCABLP COCCNC(=S)NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1CCSCC1 ZINC000020503874 263381432 /nfs/dbraw/zinc/38/14/32/263381432.db2.gz DJDFICGTUUCDHP-HRCADAONSA-N 2 2 372.604 0.856 40 0 biogenic,in-vitro FCABLP COCCNC(=S)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCSCC1 ZINC000020503874 263381433 /nfs/dbraw/zinc/38/14/33/263381433.db2.gz DJDFICGTUUCDHP-HRCADAONSA-N 2 2 372.604 0.856 40 0 biogenic,in-vitro FCABLP C1CC[NH2+]CCC[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CCC[NH2+]C1 ZINC000068604683 488368317 /nfs/dbraw/zinc/36/83/17/488368317.db2.gz HNFYUOBSGIKFQA-UHFFFAOYSA-N 6 2 370.630 0.658 40 0 FCABLP Cn1c[nH+]cc1CN1CCO[C@@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC000096229425 488490714 /nfs/dbraw/zinc/49/07/14/488490714.db2.gz ISPKBWMCYOHAFV-IBGZPJMESA-N 2 2 357.458 0.919 40 0 FCABLP Cn1c[nH+]cc1CN1CCO[C@@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC000096229425 488490716 /nfs/dbraw/zinc/49/07/16/488490716.db2.gz ISPKBWMCYOHAFV-IBGZPJMESA-N 2 2 357.458 0.919 40 0 FCABLP C[NH+]1CCN(C(=O)C[C@H]2C[C@H]3C[N@H+](Cc4nccs4)C[C@H]3O2)CC1 ZINC000096215037 488490937 /nfs/dbraw/zinc/49/09/37/488490937.db2.gz SPBUQEUEPUNXSW-RRFJBIMHSA-N 2 2 350.488 0.897 40 0 FCABLP C[NH+]1CCN(C(=O)C[C@H]2C[C@H]3C[N@@H+](Cc4nccs4)C[C@H]3O2)CC1 ZINC000096215037 488490940 /nfs/dbraw/zinc/49/09/40/488490940.db2.gz SPBUQEUEPUNXSW-RRFJBIMHSA-N 2 2 350.488 0.897 40 0 FCABLP COc1ccc(CC(=O)N2CC[N@H+](C)C[C@@](O)(Cn3cc[nH+]c3C)C2)cc1 ZINC000257343236 488526393 /nfs/dbraw/zinc/52/63/93/488526393.db2.gz ZSBAICIMPMRVRY-HXUWFJFHSA-N 2 2 372.469 0.948 40 0 FCABLP COc1ccc(CC(=O)N2CC[N@@H+](C)C[C@@](O)(Cn3cc[nH+]c3C)C2)cc1 ZINC000257343236 488526395 /nfs/dbraw/zinc/52/63/95/488526395.db2.gz ZSBAICIMPMRVRY-HXUWFJFHSA-N 2 2 372.469 0.948 40 0 FCABLP C[NH+]1CCN(C(=O)C[C@@H]2C[C@H]3C[N@H+](Cc4nccs4)C[C@H]3O2)CC1 ZINC000096206676 209134101 /nfs/dbraw/zinc/13/41/01/209134101.db2.gz SPBUQEUEPUNXSW-SOUVJXGZSA-N 2 2 350.488 0.897 40 0 FCABLP C[NH+]1CCN(C(=O)C[C@@H]2C[C@H]3C[N@@H+](Cc4nccs4)C[C@H]3O2)CC1 ZINC000096206676 209134106 /nfs/dbraw/zinc/13/41/06/209134106.db2.gz SPBUQEUEPUNXSW-SOUVJXGZSA-N 2 2 350.488 0.897 40 0 FCABLP C[N@@H+]1CCN(CC[NH+]2CCCC2)C(=O)C12CCN(c1ncccn1)CC2 ZINC000096077172 132218280 /nfs/dbraw/zinc/21/82/80/132218280.db2.gz JANSBQLWDTZSQQ-UHFFFAOYSA-N 2 2 358.490 0.685 40 0 FCABLP C[N@H+]1CCN(CC[NH+]2CCCC2)C(=O)C12CCN(c1ncccn1)CC2 ZINC000096077172 132218282 /nfs/dbraw/zinc/21/82/82/132218282.db2.gz JANSBQLWDTZSQQ-UHFFFAOYSA-N 2 2 358.490 0.685 40 0 FCABLP CCc1[nH+]ccn1CC(=O)NC[C@@]1(O)CCCN(c2cc(C)[nH+]cn2)C1 ZINC000257238561 132295425 /nfs/dbraw/zinc/29/54/25/132295425.db2.gz HLOZZVNHFPQNBM-SFHVURJKSA-N 2 2 358.446 0.692 40 0 FCABLP C[C@H](C(=O)N1CCC[C@@H](c2ncc3c(n2)CC[NH2+]C3)C1)[NH+]1CCOCC1 ZINC000019078506 487602737 /nfs/dbraw/zinc/60/27/37/487602737.db2.gz UXZKSTJTCSOYCN-HUUCEWRRSA-N 2 2 359.474 0.549 40 0 FCABLP CCc1[nH+]ccn1CCC(=O)NC[C@@]1(O)CCN(c2cc(C)[nH+]cn2)C1 ZINC000257231222 488523696 /nfs/dbraw/zinc/52/36/96/488523696.db2.gz GFVMDEGAZWKUGD-SFHVURJKSA-N 2 2 358.446 0.692 40 0 FCABLP C([C@H]1CC[C@@]2(COCC[N@H+](CC3CCOCC3)C2)O1)[NH+]1CCOCC1 ZINC000107739715 209279384 /nfs/dbraw/zinc/27/93/84/209279384.db2.gz WOAXGXKXARUTDS-RTBURBONSA-N 2 2 354.491 0.995 40 0 FCABLP C([C@H]1CC[C@@]2(COCC[N@@H+](CC3CCOCC3)C2)O1)[NH+]1CCOCC1 ZINC000107739715 209279387 /nfs/dbraw/zinc/27/93/87/209279387.db2.gz WOAXGXKXARUTDS-RTBURBONSA-N 2 2 354.491 0.995 40 0 FCABLP C[NH+](C)Cc1nc(-n2cnc(C(=O)N3CC[NH+](C)CC3)c2)n2ccccc12 ZINC000096267054 209147339 /nfs/dbraw/zinc/14/73/39/209147339.db2.gz AQQURDISXQEFJP-UHFFFAOYSA-N 2 2 367.457 0.969 40 0 FCABLP C[NH+]1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CC[N@@H+]3CC3CCOCC3)O2)CC1 ZINC000096083179 209109933 /nfs/dbraw/zinc/10/99/33/209109933.db2.gz NMEAZSCRZZPGBX-KURKYZTESA-N 2 2 351.491 0.809 40 0 FCABLP C[NH+]1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CC[N@H+]3CC3CCOCC3)O2)CC1 ZINC000096083179 209109936 /nfs/dbraw/zinc/10/99/36/209109936.db2.gz NMEAZSCRZZPGBX-KURKYZTESA-N 2 2 351.491 0.809 40 0 FCABLP C[NH+]1CCC([NH2+][C@@H]2CO[C@H](CNC(=O)c3ccc(F)cc3)[C@H]2O)CC1 ZINC000077265394 208199754 /nfs/dbraw/zinc/19/97/54/208199754.db2.gz QRNLYVHXVXDLJN-ZACQAIPSSA-N 2 2 351.422 0.368 40 0 biogenic,in-vitro FCABLP Cc1[nH+]ccn1CCNC(=O)c1ccc(C)nc1N1CC[NH+](CCO)CC1 ZINC000019134563 487602439 /nfs/dbraw/zinc/60/24/39/487602439.db2.gz OTNZMZZGDRZVDM-UHFFFAOYSA-N 2 2 372.473 0.439 40 0 FCABLP O=C(C[N@@H+]1CCC[C@H](c2nccnc2-n2cc[nH+]c2)C1)N1CCOCC1 ZINC000072350549 488379803 /nfs/dbraw/zinc/37/98/03/488379803.db2.gz FWCMEIZRYUOGNA-HNNXBMFYSA-N 2 2 356.430 0.701 40 0 FCABLP O=C(C[N@H+]1CCC[C@H](c2nccnc2-n2cc[nH+]c2)C1)N1CCOCC1 ZINC000072350549 488379804 /nfs/dbraw/zinc/37/98/04/488379804.db2.gz FWCMEIZRYUOGNA-HNNXBMFYSA-N 2 2 356.430 0.701 40 0 FCABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Cl)c1OCC(N)=O ZINC000022075690 528276287 /nfs/dbraw/zinc/27/62/87/528276287.db2.gz VFSYANDFOUMIGA-NSHDSACASA-N 2 2 359.854 0.663 40 0 FCABLP C([C@@H]1CC[C@@]2(COCC[N@H+](CC3CCOCC3)C2)O1)[NH+]1CCOCC1 ZINC000096052372 209101881 /nfs/dbraw/zinc/10/18/81/209101881.db2.gz WOAXGXKXARUTDS-RBUKOAKNSA-N 2 2 354.491 0.995 40 0 FCABLP C([C@@H]1CC[C@@]2(COCC[N@@H+](CC3CCOCC3)C2)O1)[NH+]1CCOCC1 ZINC000096052372 209101884 /nfs/dbraw/zinc/10/18/84/209101884.db2.gz WOAXGXKXARUTDS-RBUKOAKNSA-N 2 2 354.491 0.995 40 0 FCABLP O=C(C[N@@H+]1CCC[C@@H](c2nccnc2-n2cc[nH+]c2)C1)N1CCOCC1 ZINC000072350548 488379722 /nfs/dbraw/zinc/37/97/22/488379722.db2.gz FWCMEIZRYUOGNA-OAHLLOKOSA-N 2 2 356.430 0.701 40 0 FCABLP O=C(C[N@H+]1CCC[C@@H](c2nccnc2-n2cc[nH+]c2)C1)N1CCOCC1 ZINC000072350548 488379723 /nfs/dbraw/zinc/37/97/23/488379723.db2.gz FWCMEIZRYUOGNA-OAHLLOKOSA-N 2 2 356.430 0.701 40 0 FCABLP Nc1nc(N)c2c([nH+]1)OC1(C2)CCN(C(=O)C[C@H]([NH3+])c2cccnc2)CC1 ZINC000257230878 488523565 /nfs/dbraw/zinc/52/35/65/488523565.db2.gz GEHZCWQKDOSABZ-ZDUSSCGKSA-N 2 2 369.429 0.422 40 0 FCABLP Nc1nc2c(c(N)[nH+]1)CC1(CCN(C(=O)C[C@H]([NH3+])c3cccnc3)CC1)O2 ZINC000257230878 488523568 /nfs/dbraw/zinc/52/35/68/488523568.db2.gz GEHZCWQKDOSABZ-ZDUSSCGKSA-N 2 2 369.429 0.422 40 0 FCABLP O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(C[NH2+]CC[NH+]2CCCC2)C1 ZINC000585292139 491721734 /nfs/dbraw/zinc/72/17/34/491721734.db2.gz WYYHTFZOVFZNOY-QUCCMNQESA-N 2 2 361.486 0.239 40 0 FCABLP CC1=CC2=NC(=O)C[C@](C)(C(=O)NCC3([NH+](C)C)CC[NH+](C)CC3)N2C=C1 ZINC000019461956 220262047 /nfs/dbraw/zinc/26/20/47/220262047.db2.gz UKCATKAGLNGBIK-LJQANCHMSA-N 2 2 373.501 0.992 40 0 FCABLP C[NH+](C)Cc1cnc([C@@H]2CC[N@@H+](C3CCN(S(C)(=O)=O)CC3)C2)[nH]1 ZINC000257248744 488524324 /nfs/dbraw/zinc/52/43/24/488524324.db2.gz JEZWBYOECATWFR-CYBMUJFWSA-N 2 2 355.508 0.685 40 0 FCABLP C[NH+](C)Cc1cnc([C@@H]2CC[N@H+](C3CCN(S(C)(=O)=O)CC3)C2)[nH]1 ZINC000257248744 488524325 /nfs/dbraw/zinc/52/43/25/488524325.db2.gz JEZWBYOECATWFR-CYBMUJFWSA-N 2 2 355.508 0.685 40 0 FCABLP O[C@H]1C[N@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@@H]1N1CCOCC1 ZINC000585273021 491720856 /nfs/dbraw/zinc/72/08/56/491720856.db2.gz OMNSAPKOHVUCBN-PMACEKPBSA-N 2 2 361.486 0.396 40 0 FCABLP O[C@H]1C[N@@H+](Cc2cccc(C[NH+]3CCOCC3)c2)C[C@@H]1N1CCOCC1 ZINC000585273021 491720858 /nfs/dbraw/zinc/72/08/58/491720858.db2.gz OMNSAPKOHVUCBN-PMACEKPBSA-N 2 2 361.486 0.396 40 0 FCABLP C[NH2+][C@H]1CC2(CCN(C(=O)CCCn3cc[nH+]c3)CC2)OC[C@]1(C)O ZINC000257337753 210002116 /nfs/dbraw/zinc/00/21/16/210002116.db2.gz YUFATPOELDOVBB-RDJZCZTQSA-N 2 2 350.463 0.784 40 0 FCABLP Cn1c[nH+]cc1CN1CCO[C@]2(C1)COCC[N@H+](Cc1ccncc1)C2 ZINC000096229446 209140714 /nfs/dbraw/zinc/14/07/14/209140714.db2.gz JGRGXQTZSVQGLB-LJQANCHMSA-N 2 2 357.458 0.919 40 0 FCABLP Cn1c[nH+]cc1CN1CCO[C@]2(C1)COCC[N@@H+](Cc1ccncc1)C2 ZINC000096229446 209140719 /nfs/dbraw/zinc/14/07/19/209140719.db2.gz JGRGXQTZSVQGLB-LJQANCHMSA-N 2 2 357.458 0.919 40 0 FCABLP c1cn(CCCNc2nc(N3CCOCC3)nc(N3CCOCC3)[nH+]2)c[nH+]1 ZINC000028218653 132374262 /nfs/dbraw/zinc/37/42/62/132374262.db2.gz HTCLZDLLGYETKE-UHFFFAOYSA-N 2 2 374.449 0.244 40 0 FCABLP C[C@@H](C(=O)N1CCC[C@@H](c2ncc3c(n2)CC[NH2+]C3)C1)[NH+]1CCOCC1 ZINC000019078509 487602953 /nfs/dbraw/zinc/60/29/53/487602953.db2.gz UXZKSTJTCSOYCN-LSDHHAIUSA-N 2 2 359.474 0.549 40 0 FCABLP CNC(=O)[C@H]1C[NH2+]CCN1C(=O)c1cccc(Nc2cc(C)[nH+]c(C)n2)c1 ZINC000257331386 210000670 /nfs/dbraw/zinc/00/06/70/210000670.db2.gz XSQAOWNCLBBAMR-MRXNPFEDSA-N 2 2 368.441 0.997 40 0 FCABLP C[C@@H]1C[N@@H+](CC(=O)N2CCc3nc([C@H]4CCC[NH2+]C4)ncc3C2)C[C@H](C)O1 ZINC000019497428 487603890 /nfs/dbraw/zinc/60/38/90/487603890.db2.gz VLWVMHRSGCAWJL-XHSDSOJGSA-N 2 2 373.501 0.938 40 0 FCABLP C[C@@H]1C[N@H+](CC(=O)N2CCc3nc([C@H]4CCC[NH2+]C4)ncc3C2)C[C@H](C)O1 ZINC000019497428 487603893 /nfs/dbraw/zinc/60/38/93/487603893.db2.gz VLWVMHRSGCAWJL-XHSDSOJGSA-N 2 2 373.501 0.938 40 0 FCABLP O=C(C1CC(=[N+]2CCN(c3ncccn3)CC2)C[NH2+]1)N1CCC(F)(F)C1 ZINC001560406092 1269202578 /nfs/dbraw/zinc/20/25/78/1269202578.db2.gz NLBUWSKFABIZQS-PFONDFGASA-O 2 2 365.408 0.812 40 0 FCABLP Cn1c[nH+]cc1CN1CCO[C@]2(C1)COCC[N@H+](Cc1cccnc1)C2 ZINC000096229424 209140755 /nfs/dbraw/zinc/14/07/55/209140755.db2.gz ISPKBWMCYOHAFV-LJQANCHMSA-N 2 2 357.458 0.919 40 0 FCABLP Cn1c[nH+]cc1CN1CCO[C@]2(C1)COCC[N@@H+](Cc1cccnc1)C2 ZINC000096229424 209140757 /nfs/dbraw/zinc/14/07/57/209140757.db2.gz ISPKBWMCYOHAFV-LJQANCHMSA-N 2 2 357.458 0.919 40 0 FCABLP Cn1cc[nH+]c1CN1CCO[C@@]2(C1)COCC[N@H+](Cc1ccncc1)C2 ZINC000096229445 209140427 /nfs/dbraw/zinc/14/04/27/209140427.db2.gz XPZCXMLEZJHNQW-IBGZPJMESA-N 2 2 357.458 0.919 40 0 FCABLP Cn1cc[nH+]c1CN1CCO[C@@]2(C1)COCC[N@@H+](Cc1ccncc1)C2 ZINC000096229445 209140430 /nfs/dbraw/zinc/14/04/30/209140430.db2.gz XPZCXMLEZJHNQW-IBGZPJMESA-N 2 2 357.458 0.919 40 0 FCABLP C[C@H](C(=O)N1CCC[C@H](c2ncc3c(n2)CC[NH2+]C3)C1)[NH+]1CCOCC1 ZINC000019078511 487603306 /nfs/dbraw/zinc/60/33/06/487603306.db2.gz UXZKSTJTCSOYCN-CABCVRRESA-N 2 2 359.474 0.549 40 0 FCABLP C[C@@H]1C[NH+](CC(=O)N2CCc3nc([C@@H]4CCC[NH2+]C4)ncc3C2)C[C@@H](C)O1 ZINC000019497425 487604457 /nfs/dbraw/zinc/60/44/57/487604457.db2.gz VLWVMHRSGCAWJL-BZUAXINKSA-N 2 2 373.501 0.938 40 0 FCABLP CCc1[nH+]ccn1CCC(=O)NC[C@]1(O)CCN(c2cc(C)[nH+]cn2)C1 ZINC000257231221 488523496 /nfs/dbraw/zinc/52/34/96/488523496.db2.gz GFVMDEGAZWKUGD-GOSISDBHSA-N 2 2 358.446 0.692 40 0 FCABLP C[C@@]1(C(=O)NCCO)CCC[N@@H+]1Cc1cccc(C[NH+]2CCOCC2)c1 ZINC000257340574 488526495 /nfs/dbraw/zinc/52/64/95/488526495.db2.gz ZGSVKXDHMVWPEF-FQEVSTJZSA-N 2 2 361.486 0.982 40 0 FCABLP C[C@@]1(C(=O)NCCO)CCC[N@H+]1Cc1cccc(C[NH+]2CCOCC2)c1 ZINC000257340574 488526496 /nfs/dbraw/zinc/52/64/96/488526496.db2.gz ZGSVKXDHMVWPEF-FQEVSTJZSA-N 2 2 361.486 0.982 40 0 FCABLP C([C@H]1CC[C@]2(COCC[N@H+](CC3CCOCC3)C2)O1)[NH+]1CCOCC1 ZINC000107739713 209279237 /nfs/dbraw/zinc/27/92/37/209279237.db2.gz WOAXGXKXARUTDS-MOPGFXCFSA-N 2 2 354.491 0.995 40 0 FCABLP C([C@H]1CC[C@]2(COCC[N@@H+](CC3CCOCC3)C2)O1)[NH+]1CCOCC1 ZINC000107739713 209279240 /nfs/dbraw/zinc/27/92/40/209279240.db2.gz WOAXGXKXARUTDS-MOPGFXCFSA-N 2 2 354.491 0.995 40 0 FCABLP CC(C)c1[nH+]ccn1CCC(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257322872 488525703 /nfs/dbraw/zinc/52/57/03/488525703.db2.gz WHUBIBKVSDCDES-GOSISDBHSA-N 2 2 350.463 0.692 40 0 FCABLP CCOc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Cl)c1OCC(N)=O ZINC000022075688 528277043 /nfs/dbraw/zinc/27/70/43/528277043.db2.gz VFSYANDFOUMIGA-LLVKDONJSA-N 2 2 359.854 0.663 40 0 FCABLP C[NH+]1CCN(c2ccc(NC(=S)NCC[NH+]3CCOCC3)cn2)CC1 ZINC000223893679 132280600 /nfs/dbraw/zinc/28/06/00/132280600.db2.gz NANNXCFYMGPPJO-UHFFFAOYSA-N 2 2 364.519 0.452 40 0 FCABLP COc1cc(C[NH2+]CC[NH2+]CCO)ccc1OCC(=O)NC(C)(C)C ZINC000022075865 211336155 /nfs/dbraw/zinc/33/61/55/211336155.db2.gz GZCLPPRSGYXPSQ-UHFFFAOYSA-N 2 2 353.463 0.660 40 0 FCABLP CC[NH+]1CCN(c2ncc3c(ccn(CCc4c[nH+]c[nH]4)c3=O)n2)CC1 ZINC000047165056 136122562 /nfs/dbraw/zinc/12/25/62/136122562.db2.gz SQIJWVQTUVCULW-UHFFFAOYSA-N 2 2 353.430 0.899 40 0 FCABLP CC[NH+]1CCN(c2ncc3c(ccn(CCc4c[nH]c[nH+]4)c3=O)n2)CC1 ZINC000047165056 136122563 /nfs/dbraw/zinc/12/25/63/136122563.db2.gz SQIJWVQTUVCULW-UHFFFAOYSA-N 2 2 353.430 0.899 40 0 FCABLP O=C(NCC[NH+]1CCOCC1)C1=NO[C@]2(CC[N@H+](Cc3ccncc3)C2)C1 ZINC000096225697 222086920 /nfs/dbraw/zinc/08/69/20/222086920.db2.gz PNQMLMLWUWHGIL-LJQANCHMSA-N 2 2 373.457 0.251 40 0 FCABLP O=C(NCC[NH+]1CCOCC1)C1=NO[C@]2(CC[N@@H+](Cc3ccncc3)C2)C1 ZINC000096225697 222086923 /nfs/dbraw/zinc/08/69/23/222086923.db2.gz PNQMLMLWUWHGIL-LJQANCHMSA-N 2 2 373.457 0.251 40 0 FCABLP Cn1cc[nH+]c1CN1CCO[C@]2(C1)COCC[N@H+](Cc1ccncc1)C2 ZINC000096229444 222091491 /nfs/dbraw/zinc/09/14/91/222091491.db2.gz XPZCXMLEZJHNQW-LJQANCHMSA-N 2 2 357.458 0.919 40 0 FCABLP Cn1cc[nH+]c1CN1CCO[C@]2(C1)COCC[N@@H+](Cc1ccncc1)C2 ZINC000096229444 222091493 /nfs/dbraw/zinc/09/14/93/222091493.db2.gz XPZCXMLEZJHNQW-LJQANCHMSA-N 2 2 357.458 0.919 40 0 FCABLP C[NH+](C)C1CC[NH+](CCNC(=O)NCC2(O)Cc3ccccc3C2)CC1 ZINC000378286117 490040241 /nfs/dbraw/zinc/04/02/41/490040241.db2.gz BAXARKYYSJHXBF-UHFFFAOYSA-N 2 2 360.502 0.842 40 0 FCABLP COc1ccc(C[NH+]2CCC([N@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)cc1 ZINC000585290943 491721828 /nfs/dbraw/zinc/72/18/28/491721828.db2.gz JDCGCRABWCVUQX-QRVBRYPASA-N 2 2 350.459 0.712 40 0 FCABLP COc1ccc(C[NH+]2CCC([N@@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)cc1 ZINC000585290943 491721829 /nfs/dbraw/zinc/72/18/29/491721829.db2.gz JDCGCRABWCVUQX-QRVBRYPASA-N 2 2 350.459 0.712 40 0 FCABLP C[NH+](C)Cc1cn(C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C(=O)NCc2ccco2)nn1 ZINC000008298571 291028888 /nfs/dbraw/zinc/02/88/88/291028888.db2.gz KVLIKMFMXFESFI-LESCRADOSA-N 2 2 372.473 0.960 40 0 biogenic,in-vitro FCABLP COCCNC(=S)NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1CCOCC1 ZINC000020503808 229148276 /nfs/dbraw/zinc/14/82/76/229148276.db2.gz CBWHGWZXBNXNQD-HRCADAONSA-N 2 2 356.536 0.140 40 0 biogenic,in-vitro FCABLP Cc1[nH+]ccn1CCNC(=O)c1cccnc1N1CC[NH+](CCO)CC1 ZINC000019288185 487602496 /nfs/dbraw/zinc/60/24/96/487602496.db2.gz WEYMOANOGBVDSC-UHFFFAOYSA-N 2 2 358.446 0.131 40 0 FCABLP CC(=O)N1CCC(O)(C[N@@H+]2CC[C@@H]3[C@H](C2)CCCC[NH+]3CC(N)=O)CC1 ZINC000585285498 491721281 /nfs/dbraw/zinc/72/12/81/491721281.db2.gz YYRWWABCLDLBAS-DLBZAZTESA-N 2 2 366.506 0.022 40 0 FCABLP CC(=O)N1CCC(O)(C[N@H+]2CC[C@@H]3[C@H](C2)CCCC[NH+]3CC(N)=O)CC1 ZINC000585285498 491721283 /nfs/dbraw/zinc/72/12/83/491721283.db2.gz YYRWWABCLDLBAS-DLBZAZTESA-N 2 2 366.506 0.022 40 0 FCABLP CC(=O)N1CCC(O)(C[NH+]2CC[C@@H]3[C@H](C2)CCCC[N@@H+]3CC(N)=O)CC1 ZINC000585285498 491721284 /nfs/dbraw/zinc/72/12/84/491721284.db2.gz YYRWWABCLDLBAS-DLBZAZTESA-N 2 2 366.506 0.022 40 0 FCABLP CC(=O)N1CCC(O)(C[NH+]2CC[C@@H]3[C@H](C2)CCCC[N@H+]3CC(N)=O)CC1 ZINC000585285498 491721286 /nfs/dbraw/zinc/72/12/86/491721286.db2.gz YYRWWABCLDLBAS-DLBZAZTESA-N 2 2 366.506 0.022 40 0 FCABLP CN(C(=O)/C=C/C[NH+]1CCOCC1)[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000585290930 491721725 /nfs/dbraw/zinc/72/17/25/491721725.db2.gz IYKYNKATKPIVQR-PFTVGFCYSA-N 2 2 351.491 0.711 40 0 FCABLP NC(=[NH2+])NC(=[NH2+])Nc1ccc(Cc2ccc(NC(=[NH2+])NC(N)=[NH2+])cc2)cc1 ZINC000008614397 487518952 /nfs/dbraw/zinc/51/89/52/487518952.db2.gz KTKDIFBZNCZBBQ-UHFFFAOYSA-N 4 2 366.433 0.937 40 0 FCABLP CC[NH+]1CCN(S(=O)(=O)c2cncc(Cl)c2N2CC[NH2+]CC2)CC1 ZINC000072210796 488379289 /nfs/dbraw/zinc/37/92/89/488379289.db2.gz RGBRHEXAIDZYPZ-UHFFFAOYSA-N 2 2 373.910 0.471 40 0 FCABLP CC(C)(C)OC(=O)N1CC[NH+](CC2(S(C)(=O)=O)CC[NH2+]CC2)CC1 ZINC000217931215 488442785 /nfs/dbraw/zinc/44/27/85/488442785.db2.gz LESMAMHQUVRJBM-UHFFFAOYSA-N 2 2 361.508 0.706 40 0 FCABLP CCc1[nH+]c2ccccc2n1CC(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257314235 529749475 /nfs/dbraw/zinc/74/94/75/529749475.db2.gz UVYWUWSUKFYIRB-WRWLIDTKSA-N 2 2 372.469 0.939 40 0 FCABLP C[NH+](C)Cc1cnn(-c2ccccc2C(=O)NCC[NH+]2CCOCC2)c1 ZINC000257205627 223018016 /nfs/dbraw/zinc/01/80/16/223018016.db2.gz AZYFFWUXKOEIIU-UHFFFAOYSA-N 2 2 357.458 0.996 40 0 FCABLP CC1=CC2=NC(=O)C[C@@](C)(C(=O)NCC3([NH+](C)C)CC[NH+](C)CC3)N2C=C1 ZINC000019461958 211222669 /nfs/dbraw/zinc/22/26/69/211222669.db2.gz UKCATKAGLNGBIK-IBGZPJMESA-N 2 2 373.501 0.992 40 0 FCABLP CCc1[nH+]ccn1CC(=O)NC[C@]1(O)CCCN(c2cc(C)[nH+]cn2)C1 ZINC000257238560 132295545 /nfs/dbraw/zinc/29/55/45/132295545.db2.gz HLOZZVNHFPQNBM-GOSISDBHSA-N 2 2 358.446 0.692 40 0 FCABLP CNC(=O)[C@@H](Cc1ccccc1)[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](C)CC1 ZINC000096113021 222031397 /nfs/dbraw/zinc/03/13/97/222031397.db2.gz CJDWHNJDGAKLRF-ZWKOTPCHSA-N 2 2 358.486 0.582 40 0 biogenic,in-vitro FCABLP CNC(=O)[C@@H](Cc1ccccc1)[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](C)CC1 ZINC000096113021 222031399 /nfs/dbraw/zinc/03/13/99/222031399.db2.gz CJDWHNJDGAKLRF-ZWKOTPCHSA-N 2 2 358.486 0.582 40 0 biogenic,in-vitro FCABLP C[NH+]1CCN(c2ccc3ccc(C(=O)NCC[NH+]4CCOCC4)cn32)CC1 ZINC000096155884 222056914 /nfs/dbraw/zinc/05/69/14/222056914.db2.gz AUUPWZYVRHJMDA-UHFFFAOYSA-N 2 2 371.485 0.753 40 0 FCABLP NC(=O)C[N@@H+]1CCCC[C@H]2CN(C(=O)/C=C/C[NH+]3CCOCC3)CC[C@H]21 ZINC000585291185 491721635 /nfs/dbraw/zinc/72/16/35/491721635.db2.gz MYIUHQKPVHRPEN-KCCJJVRFSA-N 2 2 364.490 0.063 40 0 FCABLP NC(=O)C[N@H+]1CCCC[C@H]2CN(C(=O)/C=C/C[NH+]3CCOCC3)CC[C@H]21 ZINC000585291185 491721637 /nfs/dbraw/zinc/72/16/37/491721637.db2.gz MYIUHQKPVHRPEN-KCCJJVRFSA-N 2 2 364.490 0.063 40 0 FCABLP C[NH+](C)Cc1cnc([C@H]2CC[N@@H+](C3CCN(S(C)(=O)=O)CC3)C2)[nH]1 ZINC000257248745 223036568 /nfs/dbraw/zinc/03/65/68/223036568.db2.gz JEZWBYOECATWFR-ZDUSSCGKSA-N 2 2 355.508 0.685 40 0 FCABLP C[NH+](C)Cc1cnc([C@H]2CC[N@H+](C3CCN(S(C)(=O)=O)CC3)C2)[nH]1 ZINC000257248745 223036570 /nfs/dbraw/zinc/03/65/70/223036570.db2.gz JEZWBYOECATWFR-ZDUSSCGKSA-N 2 2 355.508 0.685 40 0 FCABLP Cc1[nH+]c2ccccn2c1CC(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257268011 223044451 /nfs/dbraw/zinc/04/44/51/223044451.db2.gz MJWIYDCEJOVQGW-IBGZPJMESA-N 2 2 358.442 0.481 40 0 FCABLP Cc1cc(=O)n2c(n1)NC(N1CC[NH+](CCO)CC1)=[NH+][C@H]2[C@H]1CC=CCC1 ZINC000009289576 487525738 /nfs/dbraw/zinc/52/57/38/487525738.db2.gz KGWUXHJYMMWTBP-DOTOQJQBSA-N 2 2 372.473 0.798 40 0 FCABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000054112906 488218254 /nfs/dbraw/zinc/21/82/54/488218254.db2.gz SKRXTHMILLGYIN-CVEARBPZSA-N 2 2 358.442 0.949 40 0 FCABLP C[NH+]1CCN(c2ncc3c(ccn(CCC[NH+]4CCOCC4)c3=O)n2)CC1 ZINC000009290386 487525146 /nfs/dbraw/zinc/52/51/46/487525146.db2.gz JTDBQKHDAYGLTF-UHFFFAOYSA-N 2 2 372.473 0.266 40 0 FCABLP C([C@@H]1CC[C@]2(COCC[N@H+](CC3CCOCC3)C2)O1)[NH+]1CCOCC1 ZINC000096052371 222003881 /nfs/dbraw/zinc/00/38/81/222003881.db2.gz WOAXGXKXARUTDS-OALUTQOASA-N 2 2 354.491 0.995 40 0 FCABLP C([C@@H]1CC[C@]2(COCC[N@@H+](CC3CCOCC3)C2)O1)[NH+]1CCOCC1 ZINC000096052371 222003884 /nfs/dbraw/zinc/00/38/84/222003884.db2.gz WOAXGXKXARUTDS-OALUTQOASA-N 2 2 354.491 0.995 40 0 FCABLP C[NH+]1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CC[N@@H+]3CC3CCOCC3)O2)CC1 ZINC000096057512 222005916 /nfs/dbraw/zinc/00/59/16/222005916.db2.gz NMEAZSCRZZPGBX-KZNAEPCWSA-N 2 2 351.491 0.809 40 0 FCABLP C[NH+]1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CC[N@H+]3CC3CCOCC3)O2)CC1 ZINC000096057512 222005920 /nfs/dbraw/zinc/00/59/20/222005920.db2.gz NMEAZSCRZZPGBX-KZNAEPCWSA-N 2 2 351.491 0.809 40 0 FCABLP COCC[N@@H+]1CC[C@H](c2nnc3ccc(C(=O)N4CC[NH+](C)CC4)cn32)C1 ZINC000096267485 222106723 /nfs/dbraw/zinc/10/67/23/222106723.db2.gz RUIVYCGBUXSHQG-HNNXBMFYSA-N 2 2 372.473 0.553 40 0 FCABLP COCC[N@H+]1CC[C@H](c2nnc3ccc(C(=O)N4CC[NH+](C)CC4)cn32)C1 ZINC000096267485 222106727 /nfs/dbraw/zinc/10/67/27/222106727.db2.gz RUIVYCGBUXSHQG-HNNXBMFYSA-N 2 2 372.473 0.553 40 0 FCABLP C[NH+]1CCN(S(=O)(=O)c2cncc(Cl)c2N2CC[NH2+]CC2)CC1 ZINC000072210790 488379353 /nfs/dbraw/zinc/37/93/53/488379353.db2.gz GNAADYNAHVDGJE-UHFFFAOYSA-N 2 2 359.883 0.081 40 0 FCABLP O=C(Nc1cnn(CC[NH+]2CCOCC2)c1)N1CC[C@H]([NH+]2CCCC2)C1 ZINC000080155114 488434054 /nfs/dbraw/zinc/43/40/54/488434054.db2.gz INKOQSPFQPMKFU-KRWDZBQOSA-N 2 2 362.478 0.917 40 0 FCABLP CCOCCOc1ccc(C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)cc1 ZINC000585269629 491720363 /nfs/dbraw/zinc/72/03/63/491720363.db2.gz DMAIRSBFSQVHDV-PMACEKPBSA-N 2 2 363.502 0.894 40 0 FCABLP CCOCCOc1ccc(C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)cc1 ZINC000585269629 491720364 /nfs/dbraw/zinc/72/03/64/491720364.db2.gz DMAIRSBFSQVHDV-PMACEKPBSA-N 2 2 363.502 0.894 40 0 FCABLP CC[NH+](CC)C[C@H]1CN(S(=O)(=O)c2cn(C)cn2)Cc2c[nH+]cn21 ZINC000306125945 528186427 /nfs/dbraw/zinc/18/64/27/528186427.db2.gz DGQJKNVNCFIHMR-AWEZNQCLSA-N 2 2 352.464 0.704 40 0 FCABLP Cc1cc(N2CC[NH+](C)CC2)nc(SCC(=O)N2CC[NH+](C)CC2)n1 ZINC000033669349 546516838 /nfs/dbraw/zinc/51/68/38/546516838.db2.gz SDLYYELYNDILKK-UHFFFAOYSA-N 2 2 364.519 0.403 40 0 FCABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C)CC2)=[NH+][C@H]1c1cccc(C)c1 ZINC000020801443 220342025 /nfs/dbraw/zinc/34/20/25/220342025.db2.gz SKRXTHMILLGYIN-HOTGVXAUSA-N 2 2 358.442 0.949 40 0 FCABLP O=C1CC[C@@H]2[C@@H](CC[N@@H+]2CC2CCOCC2)N1CC[NH+]1CCOCC1 ZINC000096056569 222005438 /nfs/dbraw/zinc/00/54/38/222005438.db2.gz FNXCYWQUGGXRJK-QZTJIDSGSA-N 2 2 351.491 0.811 40 0 FCABLP O=C1CC[C@@H]2[C@@H](CC[N@H+]2CC2CCOCC2)N1CC[NH+]1CCOCC1 ZINC000096056569 222005441 /nfs/dbraw/zinc/00/54/41/222005441.db2.gz FNXCYWQUGGXRJK-QZTJIDSGSA-N 2 2 351.491 0.811 40 0 FCABLP Cn1c[nH+]cc1CN1CCO[C@@]2(C1)COCC[N@H+](Cc1ccncc1)C2 ZINC000096229447 222090806 /nfs/dbraw/zinc/09/08/06/222090806.db2.gz JGRGXQTZSVQGLB-IBGZPJMESA-N 2 2 357.458 0.919 40 0 FCABLP Cn1c[nH+]cc1CN1CCO[C@@]2(C1)COCC[N@@H+](Cc1ccncc1)C2 ZINC000096229447 222090807 /nfs/dbraw/zinc/09/08/07/222090807.db2.gz JGRGXQTZSVQGLB-IBGZPJMESA-N 2 2 357.458 0.919 40 0 FCABLP C[C@@H]1C[N@@H+](CC(=O)N2CCc3nc([C@@H]4CCC[NH2+]C4)ncc3C2)C[C@H](C)O1 ZINC000019497426 229148881 /nfs/dbraw/zinc/14/88/81/229148881.db2.gz VLWVMHRSGCAWJL-OWCLPIDISA-N 2 2 373.501 0.938 40 0 FCABLP C[C@@H]1C[N@H+](CC(=O)N2CCc3nc([C@@H]4CCC[NH2+]C4)ncc3C2)C[C@H](C)O1 ZINC000019497426 229148885 /nfs/dbraw/zinc/14/88/85/229148885.db2.gz VLWVMHRSGCAWJL-OWCLPIDISA-N 2 2 373.501 0.938 40 0 FCABLP C[C@H](C(=O)N1CCC(c2ncc3c(n2)CC[NH2+]C3)CC1)[NH+]1CCOCC1 ZINC000019078111 220235237 /nfs/dbraw/zinc/23/52/37/220235237.db2.gz BQENWKLWLYAFIA-CQSZACIVSA-N 2 2 359.474 0.549 40 0 FCABLP OC[C@@H]1O[C@H](C[NH2+]C2CCOCC2)[C@H]([N@@H+]2CCc3ccccc3C2)[C@@H]1O ZINC000020465248 220327489 /nfs/dbraw/zinc/32/74/89/220327489.db2.gz JEKOTUFLESIGIL-FUMNGEBKSA-N 2 2 362.470 0.303 40 0 biogenic,in-vitro FCABLP OC[C@@H]1O[C@H](C[NH2+]C2CCOCC2)[C@H]([N@H+]2CCc3ccccc3C2)[C@@H]1O ZINC000020465248 220327493 /nfs/dbraw/zinc/32/74/93/220327493.db2.gz JEKOTUFLESIGIL-FUMNGEBKSA-N 2 2 362.470 0.303 40 0 biogenic,in-vitro FCABLP CC(=O)N1[C@@H](C(=O)N2CC[NH+](C)CC2)C[C@@H]2CN(c3cccc[nH+]3)C[C@@H]21 ZINC000107197218 222392979 /nfs/dbraw/zinc/39/29/79/222392979.db2.gz CSSXDGYUWHSREC-ZACQAIPSSA-N 2 2 357.458 0.281 40 0 FCABLP O=C(Nc1cnn(CC[NH+]2CCOCC2)c1)N1CC[C@@H]([NH+]2CCCC2)C1 ZINC000080155117 488433799 /nfs/dbraw/zinc/43/37/99/488433799.db2.gz INKOQSPFQPMKFU-QGZVFWFLSA-N 2 2 362.478 0.917 40 0 FCABLP CCc1[nH+]ccn1CCC(=O)N[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257247204 529759797 /nfs/dbraw/zinc/75/97/97/529759797.db2.gz IXYADCDPBNMDBJ-IIDMSEBBSA-N 2 2 350.463 0.566 40 0 FCABLP CNC(=O)[C@@H]1C[NH2+]CCN1C(=O)c1cccc(Nc2cc(C)[nH+]c(C)n2)c1 ZINC000257331385 529910949 /nfs/dbraw/zinc/91/09/49/529910949.db2.gz XSQAOWNCLBBAMR-INIZCTEOSA-N 2 2 368.441 0.997 40 0 FCABLP COCC[N@@H+]1CC[C@@H](c2nnc3ccc(C(=O)N4CC[NH+](C)CC4)cn32)C1 ZINC000096267484 222106598 /nfs/dbraw/zinc/10/65/98/222106598.db2.gz RUIVYCGBUXSHQG-OAHLLOKOSA-N 2 2 372.473 0.553 40 0 FCABLP COCC[N@H+]1CC[C@@H](c2nnc3ccc(C(=O)N4CC[NH+](C)CC4)cn32)C1 ZINC000096267484 222106602 /nfs/dbraw/zinc/10/66/02/222106602.db2.gz RUIVYCGBUXSHQG-OAHLLOKOSA-N 2 2 372.473 0.553 40 0 FCABLP Cc1[nH+]ccn1-c1cncc([C@@H]2CCC[N@@H+]2CC(=O)N2CCOCC2)n1 ZINC000072378726 488379890 /nfs/dbraw/zinc/37/98/90/488379890.db2.gz VRQZUVLMUXKCAY-INIZCTEOSA-N 2 2 356.430 0.966 40 0 FCABLP Cc1[nH+]ccn1-c1cncc([C@@H]2CCC[N@H+]2CC(=O)N2CCOCC2)n1 ZINC000072378726 488379891 /nfs/dbraw/zinc/37/98/91/488379891.db2.gz VRQZUVLMUXKCAY-INIZCTEOSA-N 2 2 356.430 0.966 40 0 FCABLP O=C(C1CC(=[N+]2CCN(c3ncccn3)CC2)C[NH2+]1)N1CCC(F)(F)C1 ZINC001560406091 1269202987 /nfs/dbraw/zinc/20/29/87/1269202987.db2.gz NLBUWSKFABIZQS-CCEZHUSRSA-O 2 2 365.408 0.812 40 0 FCABLP C[NH+](C)Cc1cn(-c2ccccc2C(=O)NCC[NH+]2CCOCC2)cn1 ZINC000257243340 223035105 /nfs/dbraw/zinc/03/51/05/223035105.db2.gz IGMXTGFPTNTPMZ-UHFFFAOYSA-N 2 2 357.458 0.996 40 0 FCABLP C[C@@H](C(=O)N1CCC(c2ncc3c(n2)CC[NH2+]C3)CC1)[NH+]1CCOCC1 ZINC000019078113 220235312 /nfs/dbraw/zinc/23/53/12/220235312.db2.gz BQENWKLWLYAFIA-AWEZNQCLSA-N 2 2 359.474 0.549 40 0 FCABLP C[N@@H+]1C[C@@H](C(=O)N2CC[NH+](C)CC2)[C@]2(C1)COc1ccc(F)cc1C2=O ZINC000019589770 220278731 /nfs/dbraw/zinc/27/87/31/220278731.db2.gz MONAHXOIYMCNEA-KXBFYZLASA-N 2 2 361.417 0.723 40 0 FCABLP C[N@H+]1C[C@@H](C(=O)N2CC[NH+](C)CC2)[C@]2(C1)COc1ccc(F)cc1C2=O ZINC000019589770 220278735 /nfs/dbraw/zinc/27/87/35/220278735.db2.gz MONAHXOIYMCNEA-KXBFYZLASA-N 2 2 361.417 0.723 40 0 FCABLP CN(CC[NH+](C)C)C1CC[NH+](Cc2cnc(N3CCOCC3)nc2)CC1 ZINC000019582455 487605132 /nfs/dbraw/zinc/60/51/32/487605132.db2.gz ZLOMLDXLJCOJRW-UHFFFAOYSA-N 2 2 362.522 0.771 40 0 FCABLP C[N@H+](CCc1ccccc1)[C@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000020465824 522957859 /nfs/dbraw/zinc/95/78/59/522957859.db2.gz TYDBEFLACIAVLD-FUMNGEBKSA-N 2 2 364.486 0.419 40 0 biogenic,in-vitro FCABLP C[N@@H+](CCc1ccccc1)[C@H]1[C@@H](C[NH2+]C2CCOCC2)O[C@@H](CO)[C@H]1O ZINC000020465824 522957868 /nfs/dbraw/zinc/95/78/68/522957868.db2.gz TYDBEFLACIAVLD-FUMNGEBKSA-N 2 2 364.486 0.419 40 0 biogenic,in-vitro FCABLP Cc1[nH+]c2ccccc2n1CC(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257221182 534676498 /nfs/dbraw/zinc/67/64/98/534676498.db2.gz DNVQHSSRRQPPEN-SZVBFZGTSA-N 2 2 358.442 0.685 40 0 FCABLP CC(C)c1[nH+]ccn1CCC(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257322873 528368885 /nfs/dbraw/zinc/36/88/85/528368885.db2.gz WHUBIBKVSDCDES-SFHVURJKSA-N 2 2 350.463 0.692 40 0 FCABLP CCOC(=O)C1=C(C)NCCNC(C)=C(C(=O)OCC)C=[NH+]CC[NH+]=C1 ZINC000367762263 528620437 /nfs/dbraw/zinc/62/04/37/528620437.db2.gz GXINZBWOYMAMNA-UHFFFAOYSA-N 2 2 364.446 0.995 40 0 FCABLP Cc1[nH+]c2ccccn2c1CC(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257268012 223044437 /nfs/dbraw/zinc/04/44/37/223044437.db2.gz MJWIYDCEJOVQGW-LJQANCHMSA-N 2 2 358.442 0.481 40 0 FCABLP CC(=O)N1CC[NH+](C[C@@H]2OC[C@H]([NH2+]C3CCC(F)(F)CC3)[C@H]2O)CC1 ZINC000514288923 263775572 /nfs/dbraw/zinc/77/55/72/263775572.db2.gz LKSKSWKEOXAMCM-HRCADAONSA-N 2 2 361.433 0.446 40 0 biogenic,in-vitro FCABLP O=C(C[NH+]1CCC2(CC1)Nc1ccccc1C1=[NH+]CCN12)N1CCOCC1 ZINC000072327093 488379680 /nfs/dbraw/zinc/37/96/80/488379680.db2.gz JMFCYABEIHVBIQ-UHFFFAOYSA-N 2 2 369.469 0.825 40 0 FCABLP CC(=O)N1CC[NH+](C[C@@H]2OC[C@H]([NH2+]Cc3ccc(F)cc3)[C@H]2O)CC1 ZINC000514289094 490769170 /nfs/dbraw/zinc/76/91/70/490769170.db2.gz OAAMDONXXHWIFA-OKZBNKHCSA-N 2 2 351.422 0.208 40 0 biogenic,in-vitro FCABLP CNC(=O)[C@@H](c1cccc(O)c1)[N@@H+]1CCC[C@H]1C(=O)N(C)CC[NH+](C)C ZINC000096113054 222031091 /nfs/dbraw/zinc/03/10/91/222031091.db2.gz PZOWNIYRXCECEP-DLBZAZTESA-N 2 2 362.474 0.664 40 0 biogenic,in-vitro FCABLP CNC(=O)[C@@H](c1cccc(O)c1)[N@H+]1CCC[C@H]1C(=O)N(C)CC[NH+](C)C ZINC000096113054 222031093 /nfs/dbraw/zinc/03/10/93/222031093.db2.gz PZOWNIYRXCECEP-DLBZAZTESA-N 2 2 362.474 0.664 40 0 biogenic,in-vitro FCABLP O=C(CCCn1cc[nH+]c1)N[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257236167 534390674 /nfs/dbraw/zinc/39/06/74/534390674.db2.gz HBAWUHAKRUJMID-JFIYKMOQSA-N 2 2 350.463 0.784 40 0 FCABLP Nc1nc(N)c2c([nH+]1)OC1(C2)CCN(C(=O)C[C@@H]([NH3+])c2cccnc2)CC1 ZINC000257230877 534748392 /nfs/dbraw/zinc/74/83/92/534748392.db2.gz GEHZCWQKDOSABZ-CYBMUJFWSA-N 2 2 369.429 0.422 40 0 FCABLP Nc1nc2c(c(N)[nH+]1)CC1(CCN(C(=O)C[C@@H]([NH3+])c3cccnc3)CC1)O2 ZINC000257230877 534748395 /nfs/dbraw/zinc/74/83/95/534748395.db2.gz GEHZCWQKDOSABZ-CYBMUJFWSA-N 2 2 369.429 0.422 40 0 FCABLP C[NH+]1CCC([NH2+][C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cnc4ccccc43)[C@H]2O)CC1 ZINC000952844890 1206207732 /nfs/dbraw/zinc/20/77/32/1206207732.db2.gz RIHLWYANEXBGSH-IEWDOMPSSA-N 2 2 358.442 0.746 40 0 biogenic,in-vitro FCABLP C[NH2+][C@@H]1CO[C@@H]2CCN(C(=O)CCCn3cc[nH+]c3)C[C@@H]2C[C@@]1(C)O ZINC000257316194 532973286 /nfs/dbraw/zinc/97/32/86/532973286.db2.gz VEOCJZABRQUSBG-BVIKNXMNSA-N 2 2 350.463 0.640 40 0 FCABLP CCOC(=O)C1=C(O)NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1cccc(C)c1 ZINC000020801435 220342149 /nfs/dbraw/zinc/34/21/49/220342149.db2.gz SKRXTHMILLGYIN-JKSUJKDBSA-N 2 2 358.442 0.949 40 0 FCABLP CNC(=O)[C@@H](C1CCCCC1)[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](C)CC1 ZINC000096112993 222030899 /nfs/dbraw/zinc/03/08/99/222030899.db2.gz PKQJTWNRVQAHPA-DLBZAZTESA-N 2 2 350.507 0.920 40 0 biogenic,in-vitro FCABLP CNC(=O)[C@@H](C1CCCCC1)[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](C)CC1 ZINC000096112993 222030902 /nfs/dbraw/zinc/03/09/02/222030902.db2.gz PKQJTWNRVQAHPA-DLBZAZTESA-N 2 2 350.507 0.920 40 0 biogenic,in-vitro FCABLP COc1ccc(C[N@@H+]2C[C@@H]3C[C@@H](C(=O)N4CC[NH+](C)CC4)N(C)[C@@H]3C2)cc1 ZINC000096054222 222002618 /nfs/dbraw/zinc/00/26/18/222002618.db2.gz NHHJMZUOPCCOEU-YSIASYRMSA-N 2 2 372.513 0.974 40 0 FCABLP COc1ccc(C[N@H+]2C[C@@H]3C[C@@H](C(=O)N4CC[NH+](C)CC4)N(C)[C@@H]3C2)cc1 ZINC000096054222 222002620 /nfs/dbraw/zinc/00/26/20/222002620.db2.gz NHHJMZUOPCCOEU-YSIASYRMSA-N 2 2 372.513 0.974 40 0 FCABLP Cc1cc(=O)n2c(n1)NC(N1CC[NH+](CCO)CC1)=[NH+][C@@H]2[C@@H]1CC=CCC1 ZINC000009289579 487525792 /nfs/dbraw/zinc/52/57/92/487525792.db2.gz KGWUXHJYMMWTBP-WBVHZDCISA-N 2 2 372.473 0.798 40 0 FCABLP Cc1cc(=O)n2c(n1)NC(N1CC[NH+](CCO)CC1)=[NH+][C@H]2[C@@H]1CC=CCC1 ZINC000009289584 487524825 /nfs/dbraw/zinc/52/48/25/487524825.db2.gz KGWUXHJYMMWTBP-NVXWUHKLSA-N 2 2 372.473 0.798 40 0 FCABLP