smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCO[C@]12C[C@H]3C4=CCO[C@H]5CC(=O)N6c7ccccc7[C@@]1(CC[N@H+]42)[C@@H]6[C@@H]35 ZINC000103580496 291049479 /nfs/dbraw/zinc/04/94/79/291049479.db2.gz WHEDIELHNDPRJQ-QAXXQCMOSA-N 1 0 364.445 2.414 1 0 biogenic,in-vitro FEAFRO CC(=O)N[C@@H](CCC[NH2+]Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000001628892 204015257 /nfs/dbraw/zinc/01/52/57/204015257.db2.gz FLBOTHDKXBBJME-FQEVSTJZSA-N 1 0 353.466 2.378 1 0 FEAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC[C@H](C)O ZINC000029339574 204897760 /nfs/dbraw/zinc/89/77/60/204897760.db2.gz GCTXIRBZSHJNFY-LBPRGKRZSA-N 1 0 357.882 2.144 1 0 FEAFRO COc1ccc(-c2cn(Cc3ccc(C(N)=O)cc3)c(CC[NH3+])n2)cc1 ZINC000036387397 205013803 /nfs/dbraw/zinc/01/38/03/205013803.db2.gz AEWHHFXJHREZLV-UHFFFAOYSA-N 1 0 350.422 2.207 3 0 FEAFRO C[NH2+]C[C@H](O)CCN1c2ccccc2N(c2ccccc2C)S1(=O)=O ZINC000049034569 205169484 /nfs/dbraw/zinc/16/94/84/205169484.db2.gz HSMMZWQHSZFBQK-OAHLLOKOSA-N 1 0 361.467 2.168 1 0 FEAFRO Nc1[nH]cc(CCCCCc2cn(CC(=O)Nc3ccccc3)nn2)[nH+]1 ZINC000064322729 205297875 /nfs/dbraw/zinc/29/78/75/205297875.db2.gz MCACWDQNMJCLGG-UHFFFAOYSA-N 1 0 353.430 2.178 1 0 FEAFRO CC(C)[C@@H](NC(=O)[C@H](C)[NH3+])c1nc(C(=O)NCc2ccccc2)cs1 ZINC000066075464 205362154 /nfs/dbraw/zinc/36/21/54/205362154.db2.gz RRRIFLBXNFCFQM-SWLSCSKDSA-N 1 0 360.483 2.234 1 0 FEAFRO COc1cccc(CN2c3nccc[n+]3C[C@@]2(O)c2ccc(F)cc2)c1 ZINC000072122015 205472272 /nfs/dbraw/zinc/47/22/72/205472272.db2.gz RLJBNGTUMUPMIK-HXUWFJFHSA-N 1 0 352.389 2.382 1 0 FEAFRO Cn1cc(-c2cnn3c2nc([C@@H]2CCC[NH2+]C2)c(-c2cccnc2)c3N)cn1 ZINC000060327544 221129162 /nfs/dbraw/zinc/12/91/62/221129162.db2.gz OLCVXDZESSBELS-CQSZACIVSA-N 1 0 374.452 2.241 1 0 FEAFRO Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)c(-c2ccoc2)c3N)cn1 ZINC000060327543 221129644 /nfs/dbraw/zinc/12/96/44/221129644.db2.gz DEEUOJAGGBEVHK-LBPRGKRZSA-N 1 0 363.425 2.439 1 0 FEAFRO C[C@@H]1CC[C@H]2C(=O)NC[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 ZINC000008585521 204334637 /nfs/dbraw/zinc/33/46/37/204334637.db2.gz CBJAXLVQLSPOSC-KJEVXHAQSA-N 1 0 353.260 2.081 1 0 FEAFRO COc1cc(C[C@H]2CNC(=[NH2+])N=C2N)cc(OC)c1OCc1ccccc1 ZINC000013757769 204552064 /nfs/dbraw/zinc/55/20/64/204552064.db2.gz SYIHNGNHJAJYQL-HNNXBMFYSA-N 1 0 368.437 2.127 1 0 FEAFRO O=C(CC[NH2+]CCO)Nc1ccc2c(c1)C(=O)c1cccc3ccnc-2c31 ZINC000028902744 204891766 /nfs/dbraw/zinc/89/17/66/204891766.db2.gz WJXLVZQCVYZJBD-UHFFFAOYSA-N 1 0 361.401 2.357 1 0 FEAFRO COc1cc2c(cc1OC)[C@@H]1C[C@H]([NH3+])[C@@H](N3CCCCCC3=O)CN1CC2 ZINC000036408317 205016360 /nfs/dbraw/zinc/01/63/60/205016360.db2.gz HNCSYKUUKHXRCJ-BZSNNMDCSA-N 1 0 373.497 2.105 1 0 FEAFRO CC(C)[NH+]1CCN(C(=O)c2cccc3[nH]cc(CN4CCOCC4)c32)CC1 ZINC000064526422 205299258 /nfs/dbraw/zinc/29/92/58/205299258.db2.gz SCKIFQBBOQLHIA-UHFFFAOYSA-N 1 0 370.497 2.166 1 0 FEAFRO O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-c2cc[nH]n2)n1 ZINC000084733712 132199185 /nfs/dbraw/zinc/19/91/85/132199185.db2.gz XKCVTPJGJTWTHL-UHFFFAOYSA-N 1 0 354.439 2.195 1 0 FEAFRO CNCC[NH2+]C[C@H]1CCC[C@@]12C[C@@H]1[C@H]2[C@@H](O)C[C@]2(C)CCC[C@@]1(O)C2 ZINC000085547576 291050082 /nfs/dbraw/zinc/05/00/82/291050082.db2.gz MGICYJJSAWMNGJ-AIGJGIFASA-N 1 0 350.547 2.294 1 0 biogenic,in-vitro FEAFRO Cc1cc(NC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)no1 ZINC000004375572 204135316 /nfs/dbraw/zinc/13/53/16/204135316.db2.gz IBPRWNSCIHQZEP-UHFFFAOYSA-N 1 0 354.414 2.312 3 0 FEAFRO CC(C)S(=O)(=O)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1 ZINC000026835151 204856385 /nfs/dbraw/zinc/85/63/85/204856385.db2.gz WKOPAYFSYFJLIR-SFHVURJKSA-N 1 0 363.483 2.097 1 0 FEAFRO C[NH2+]CCN1CCC(c2cnc3[nH]c(-c4cccnc4OC)nc3c2)CC1 ZINC000045284573 205119436 /nfs/dbraw/zinc/11/94/36/205119436.db2.gz DAMBDOIWCIIKJF-UHFFFAOYSA-N 1 0 366.469 2.427 1 0 FEAFRO CNC(=[NH2+])N[C@H](C)CCCC(O)=CC(=O)CCc1ccc(O)c(OC)c1 ZINC000085627191 291050085 /nfs/dbraw/zinc/05/00/85/291050085.db2.gz QFGPZIBQWYPDLH-CYBMUJFWSA-N 1 0 363.458 2.164 1 0 biogenic,in-vitro FEAFRO CC[NH+](CC)CCNC(=O)Cn1nc(C)c2sc3ccccc3c2c1=O ZINC000006798979 204271732 /nfs/dbraw/zinc/27/17/32/204271732.db2.gz GOWJUEBWKMXYOF-UHFFFAOYSA-N 1 0 372.494 2.378 1 0 FEAFRO C[N@H+](CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@]24CCO[C@]12CCC(=O)[C@@H]4O3 ZINC000045389838 205121529 /nfs/dbraw/zinc/12/15/29/205121529.db2.gz AFQDTMLOPHOESA-MBPVOVBZSA-N 1 0 355.434 2.180 1 0 in-vivo FEAFRO NC(=O)c1cnc(N[C@H]2CCC[NH2+]C2)c2cc(-c3ncccn3)sc21 ZINC000064560330 205300524 /nfs/dbraw/zinc/30/05/24/205300524.db2.gz GFJSJSNXQIRIIS-JTQLQIEISA-N 1 0 354.439 2.016 1 0 FEAFRO Cc1nc(C(=O)NCC(N)=O)cc(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000066112377 205364470 /nfs/dbraw/zinc/36/44/70/205364470.db2.gz MVCSVKGDWCMNLO-UHFFFAOYSA-N 1 0 367.236 2.038 1 0 FEAFRO NC(=O)Nc1sc(-c2ccccc2OC2CC[NH2+]CC2)cc1C(N)=O ZINC000096932957 205887760 /nfs/dbraw/zinc/88/77/60/205887760.db2.gz BXDIGQDHWUHRAU-UHFFFAOYSA-N 1 0 360.439 2.135 1 0 FEAFRO Cc1noc(CNc2nc(N3CC[NH+](C)CC3)nc3ccc(Cl)cc32)n1 ZINC000096903433 132226317 /nfs/dbraw/zinc/22/63/17/132226317.db2.gz SYICWFONNQDEQH-UHFFFAOYSA-N 1 0 373.848 2.339 1 0 FEAFRO COc1ccccc1C[N@@H+]1CCCC2(CCN(S(C)(=O)=O)CC2)C1 ZINC000003955816 204117289 /nfs/dbraw/zinc/11/72/89/204117289.db2.gz WPTBQDYXRJDOQD-UHFFFAOYSA-N 1 0 352.500 2.333 1 0 FEAFRO CC(=O)N1c2ccccc2[C@]23CC[N@H+](C)C[C@H]4[C@H](C)OC[C@@H]([C@@H]12)[C@@H]4CC3=O ZINC000005574738 204216428 /nfs/dbraw/zinc/21/64/28/204216428.db2.gz FMZMLKGLGADCPQ-SYMKVRRDSA-N 1 0 368.477 2.235 1 0 FEAFRO C[C@@H](C(=O)[O-])[NH+]1CCC(Nc2nc(-c3ccc(C(N)=[NH2+])cc3)cs2)CC1 ZINC000013765813 204551277 /nfs/dbraw/zinc/55/12/77/204551277.db2.gz GKZGZOCUWIMUGH-NSHDSACASA-N 1 0 373.482 2.444 1 0 FEAFRO CCOc1cc(CNC(=O)CC)ccc1OC[C@H](O)[C@@H](C)[NH2+]C(C)C ZINC000028767939 204888518 /nfs/dbraw/zinc/88/85/18/204888518.db2.gz LTGTZHSCRXGWKD-ZBFHGGJFSA-N 1 0 352.475 2.238 1 0 FEAFRO O=c1cc(N2CC[NH2+]CC2)nc2n(CCc3ccccc3)c3ccccc3n21 ZINC000095590094 136151075 /nfs/dbraw/zinc/15/10/75/136151075.db2.gz XZIHGWXXANQOCA-UHFFFAOYSA-N 1 0 373.460 2.302 1 0 FEAFRO C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CCSC1 ZINC000014947730 581095124 /nfs/dbraw/zinc/09/51/24/581095124.db2.gz ZYXUIWSHYKMKKF-UGSOOPFHSA-N 1 0 357.479 2.016 1 0 FEAFRO Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CC[NH+](CCO)CC1 ZINC000001493882 204011105 /nfs/dbraw/zinc/01/11/05/204011105.db2.gz WJSCDYSIDGEWEB-UHFFFAOYSA-N 1 0 353.426 2.015 1 0 FEAFRO CCn1c2cccc(F)c2n([C@@H](c2cccc(F)c2)[C@H](O)C[NH2+]C)c1=O ZINC000043077530 205101045 /nfs/dbraw/zinc/10/10/45/205101045.db2.gz CTVFQEBCIXRGTI-SJORKVTESA-N 1 0 361.392 2.271 1 0 FEAFRO C[NH2+]CC(=O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O ZINC000049089230 205168156 /nfs/dbraw/zinc/16/81/56/205168156.db2.gz BXRBQSOCONPANY-UHFFFAOYSA-N 1 0 363.414 2.207 1 0 FEAFRO CC[N@@H+]1CCC[C@H](COC(=O)c2ccccc2N2C(=O)C[C@@H](C)C2=O)C1 ZINC000169320494 206250927 /nfs/dbraw/zinc/25/09/27/206250927.db2.gz BINQIJHLGNUKBW-CABCVRRESA-N 1 0 358.438 2.475 1 0 FEAFRO O=C(NC[C@H]1CN(c2ccccc2)CC[NH2+]1)c1ccc(-n2ccnc2)cc1 ZINC000003796630 132385706 /nfs/dbraw/zinc/38/57/06/132385706.db2.gz LRNFWXDBPHKDSW-SFHVURJKSA-N 1 0 361.449 2.081 1 0 FEAFRO CCCCC(=O)N(C)c1c(C)nc2ccc(C(=O)N(C)CC[NH+](C)C)cn21 ZINC000061906252 205289674 /nfs/dbraw/zinc/28/96/74/205289674.db2.gz NBVPFAGPKATJKC-UHFFFAOYSA-N 1 0 373.501 2.429 3 0 FEAFRO COc1cc([C@@H]([NH3+])c2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC ZINC000064361552 205297718 /nfs/dbraw/zinc/29/77/18/205297718.db2.gz GCDRFLKFYBYDQC-MRXNPFEDSA-N 1 0 369.425 2.177 1 0 FEAFRO CC(=O)Nc1nc(C(=O)Nc2c[nH+]c(N)cc2N2CCCCC2)cs1 ZINC000103237649 132237265 /nfs/dbraw/zinc/23/72/65/132237265.db2.gz AFFOABSVCODFGC-UHFFFAOYSA-N 1 0 360.443 2.321 1 0 FEAFRO Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC[NH2+]C3)CC2)nc1 ZINC000040975858 136120659 /nfs/dbraw/zinc/12/06/59/136120659.db2.gz WBVZKEJQMRQWKP-UHFFFAOYSA-N 1 0 351.454 2.496 1 0 FEAFRO O=C(CC[NH+]1CCCCC1)N1CCc2[nH]c(=O)c3cc(F)ccc3c2C1 ZINC000013536336 204534361 /nfs/dbraw/zinc/53/43/61/204534361.db2.gz CTOQXIXQHAILCA-UHFFFAOYSA-N 1 0 357.429 2.428 1 0 in-vitro FEAFRO COC(=O)c1[nH]c2ccc(CC[C@H]3COC(=O)N3)cc2c1CC[NH+](C)C ZINC000013605904 204540264 /nfs/dbraw/zinc/54/02/64/204540264.db2.gz RRUQQCLVJXSHIP-ZDUSSCGKSA-N 1 0 359.426 2.100 1 0 FEAFRO [NH3+][C@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)C[C@H]1C(=O)N1CCCC1 ZINC000028954943 204892401 /nfs/dbraw/zinc/89/24/01/204892401.db2.gz OXMNNXNJYBRVAW-KGLIPLIRSA-N 1 0 361.829 2.108 1 0 FEAFRO CN(C)S(=O)(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CC[NH2+]C1 ZINC000040406705 205068936 /nfs/dbraw/zinc/06/89/36/205068936.db2.gz WSUKOKAEFHVCAH-SFHVURJKSA-N 1 0 359.495 2.324 1 0 FEAFRO [NH3+]CCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4ccccc4)C3=O)cc12 ZINC000013603461 207472153 /nfs/dbraw/zinc/47/21/53/207472153.db2.gz GPKRXBDFZFQNCC-LJQANCHMSA-N 1 0 362.433 2.332 1 0 FEAFRO CS(=O)(=O)N1CCc2ccc(OCCC[NH+]3CCCCC3)cc2CC1 ZINC000036289082 208152983 /nfs/dbraw/zinc/15/29/83/208152983.db2.gz VBUVHVQJWHPRNR-UHFFFAOYSA-N 1 0 366.527 2.302 1 0 FEAFRO COC(=O)c1ccc(N2N=[N+](C34CC5CC(CC(C5)C3)C4)N[C@H]2O)cc1 ZINC000045338929 208331682 /nfs/dbraw/zinc/33/16/82/208331682.db2.gz NCCINHKMRHQEGH-HPXCNGPASA-N 1 0 357.434 2.422 1 0 FEAFRO CCC(=O)NC1CC[NH+](CCCN2C(=O)CCc3cc(F)ccc32)CC1 ZINC000064573951 136133360 /nfs/dbraw/zinc/13/33/60/136133360.db2.gz YDLVCTMUPUAPOH-UHFFFAOYSA-N 1 0 361.461 2.486 1 0 FEAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(C2=CC=CN(C(=O)OC)C2)C1C(=O)OC ZINC000100050467 209208490 /nfs/dbraw/zinc/20/84/90/209208490.db2.gz VUCSVNWHYPMBBO-WTNDLDAUSA-N 1 0 362.382 2.462 1 0 FEAFRO CCCC[NH+]1CCN(C[C@H](O)CNC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000045201125 208327880 /nfs/dbraw/zinc/32/78/80/208327880.db2.gz NSGBCBMTKYTTQB-QGZVFWFLSA-N 1 0 368.909 2.240 1 0 FEAFRO CCS(=O)(=O)N1CCC[C@H]2C[N@@H+]3CCc4cc(OC)ccc4[C@@H]3C[C@@H]21 ZINC000007999017 207216277 /nfs/dbraw/zinc/21/62/77/207216277.db2.gz UMGBFFAJXFXOIL-SNRMKQJTSA-N 1 0 364.511 2.428 1 0 FEAFRO CC(C)S(=O)(=O)N[C@H]1C[N@H+](C)C[C@@H]1c1ccc(-c2cccnc2)cc1 ZINC000035900358 208137999 /nfs/dbraw/zinc/13/79/99/208137999.db2.gz MLSAGGODNSGYLO-MOPGFXCFSA-N 1 0 359.495 2.474 1 0 FEAFRO COC(=O)[C@@H]1C[N@H+](C)CC[C@@H]1c1ccc(I)cc1 ZINC000036271642 208151099 /nfs/dbraw/zinc/15/10/99/208151099.db2.gz MXCAKGCIGZRYGJ-CHWSQXEVSA-N 1 0 359.207 2.500 1 0 FEAFRO Cc1oc2ccc3c(C)cc(=O)n(CC(=O)NCC[NH+](C)C)c3c2c1C ZINC000045497412 208333270 /nfs/dbraw/zinc/33/32/70/208333270.db2.gz WZWNFSJMQRCTBC-UHFFFAOYSA-N 1 0 355.438 2.351 1 0 FEAFRO C[C@@H]1CCCC[N@@H+]1CCNC(=O)Cn1ncc2c1c1ccccc1oc2=O ZINC000005034446 207075661 /nfs/dbraw/zinc/07/56/61/207075661.db2.gz OZPCBSFWSAVEKU-CQSZACIVSA-N 1 0 368.437 2.133 1 0 FEAFRO CCN(CCNC(=[NH2+])NCc1cccc(C(N)=O)c1)c1cccc(C)c1 ZINC000040893741 208275053 /nfs/dbraw/zinc/27/50/53/208275053.db2.gz QVHRUEIJZQZHNY-UHFFFAOYSA-N 1 0 353.470 2.234 1 0 FEAFRO C[N@H+](CC1CC1)[C@@H]1Cc2ccc(O)c3c2[C@@]2(CCO3)CC(=O)CC[C@@]12O ZINC000045365715 208330858 /nfs/dbraw/zinc/33/08/58/208330858.db2.gz DNHRXKRQWRVVFT-DUXKGJEZSA-N 1 0 357.450 2.163 1 0 FEAFRO CCN(CC)C(=O)c1c2nncn2c2ccccc2c1N1CC[NH+](C)CC1 ZINC000040916872 136120622 /nfs/dbraw/zinc/12/06/22/136120622.db2.gz YALNFDZGPBZGAM-UHFFFAOYSA-N 1 0 366.469 2.116 1 0 FEAFRO [NH3+]CCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4ccccc4)C3=O)cc12 ZINC000013603459 207470700 /nfs/dbraw/zinc/47/07/00/207470700.db2.gz GPKRXBDFZFQNCC-IBGZPJMESA-N 1 0 362.433 2.332 1 0 FEAFRO CCOc1ccccc1-n1c(CN2CC[NH2+]CC2)nc2ccccc2c1=O ZINC000035814339 208135300 /nfs/dbraw/zinc/13/53/00/208135300.db2.gz OBWOSMGNXYUDFB-UHFFFAOYSA-N 1 0 364.449 2.190 1 0 FEAFRO C[C@H]([NH2+]Cc1cc(=O)oc2cc(OCc3ccccc3)ccc12)C(N)=O ZINC000045290623 208329250 /nfs/dbraw/zinc/32/92/50/208329250.db2.gz UNDHQFQFCPVSTB-ZDUSSCGKSA-N 1 0 352.390 2.335 1 0 FEAFRO [NH3+]CCC(=O)N1CCc2c3cc(Cl)ccc3[nH]c2[C@@H]1c1ccc(=O)[nH]c1 ZINC000045339015 208331542 /nfs/dbraw/zinc/33/15/42/208331542.db2.gz YVLHBHTXWLXHJE-IBGZPJMESA-N 1 0 370.840 2.333 1 0 FEAFRO NC(=O)c1ncc(N[C@H]2CCC[NH2+]C2)c2nc(-c3ccc(Cl)cc3)cn21 ZINC000095920753 209087040 /nfs/dbraw/zinc/08/70/40/209087040.db2.gz VUQDZGWRLHHYTB-ZDUSSCGKSA-N 1 0 370.844 2.313 1 0 in-vitro FEAFRO CCCC(=O)NCc1ccc(OC[C@H](O)C[NH2+]C(C)(C)C)c(OC)c1 ZINC000169335450 209519761 /nfs/dbraw/zinc/51/97/61/209519761.db2.gz XCHQZSUHMMTAIY-OAHLLOKOSA-N 1 0 352.475 2.239 1 0 FEAFRO COc1ccc(C2N=NC(=S)N2NC(=O)C[NH+](C(C)C)C(C)C)cc1 ZINC000103210532 209248620 /nfs/dbraw/zinc/24/86/20/209248620.db2.gz MJSDYHMQCYEPBT-UHFFFAOYSA-N 1 0 363.487 2.431 1 0 FEAFRO CCC[NH+](CCC)CCNc1n[n+]([O-])c2ccc(C(C)(C)C)cc2[n+]1[O-] ZINC000101103097 209221534 /nfs/dbraw/zinc/22/15/34/209221534.db2.gz LLEITOMSBCBHBA-UHFFFAOYSA-N 1 0 361.490 2.333 1 0 FEAFRO CC(C)[NH2+]C[C@H](O)COc1ccc(CCS(=O)(=O)CC2CCC2)cc1 ZINC000025967962 207904742 /nfs/dbraw/zinc/90/47/42/207904742.db2.gz ZAOXCWMNIYUNPJ-SFHVURJKSA-N 1 0 369.527 2.182 1 0 FEAFRO CN(C)[C@@]1(C[NH2+]CCC2CCOCC2)COc2ccc(F)cc2OC1 ZINC000028821283 207975495 /nfs/dbraw/zinc/97/54/95/207975495.db2.gz BOXRBFJLKOMZNE-IBGZPJMESA-N 1 0 352.450 2.304 1 0 FEAFRO CC[NH2+]C[C@@H]1Cn2c(cc3ccc(C(=O)Nc4nccs4)cc32)C(=O)N1 ZINC000029125955 207982460 /nfs/dbraw/zinc/98/24/60/207982460.db2.gz ITLODBHLYHWFIO-CYBMUJFWSA-N 1 0 369.450 2.072 1 0 FEAFRO COc1c(O)ccc2c1[C@@]13CC[N@H+](CC4CC4)[C@@H](C2)[C@]1(O)CCC(=O)C3 ZINC000036221223 208152515 /nfs/dbraw/zinc/15/25/15/208152515.db2.gz QOEVQPWLYUDAHW-DZFGPLHGSA-N 1 0 357.450 2.163 1 0 FEAFRO Cc1ccc(S(=O)(=O)c2n[nH]c3cccc(N4CC[NH2+]CC4)c32)cc1 ZINC000064436618 136133151 /nfs/dbraw/zinc/13/31/51/136133151.db2.gz SJAUEJQIVFASOP-UHFFFAOYSA-N 1 0 356.451 2.114 1 0 in-vivo FEAFRO C[NH2+]C[C@H]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CCC4)c3c2)C1 ZINC000103282387 209251301 /nfs/dbraw/zinc/25/13/01/209251301.db2.gz DZBWAQRFBKKIDF-CYBMUJFWSA-N 1 0 355.438 2.470 1 0 FEAFRO CC[NH+](CC)CCCNC(=O)c1cc2c(c3ccccc3[nH]c2=O)n1C ZINC000004930633 207063613 /nfs/dbraw/zinc/06/36/13/207063613.db2.gz WDCSRFDHJNMWMS-UHFFFAOYSA-N 1 0 354.454 2.482 1 0 FEAFRO COC1=C2C(=C[C@H](OC)[C@H]1OC)CC[C@H]([NH3+])c1cc(=O)c(OC)ccc12 ZINC000027712011 207938514 /nfs/dbraw/zinc/93/85/14/207938514.db2.gz OHYIBXYNGHWVCH-UCLAIMLFSA-N 1 0 359.422 2.177 1 0 FEAFRO C[NH+](C)C[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O ZINC000049111885 208414686 /nfs/dbraw/zinc/41/46/86/208414686.db2.gz KEQORMMUOMSYLY-INIZCTEOSA-N 1 0 361.467 2.202 1 0 FEAFRO CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCCC[NH3+] ZINC000029562787 207994420 /nfs/dbraw/zinc/99/44/20/207994420.db2.gz LESSUAPWMAPCGJ-SFHVURJKSA-N 1 0 374.485 2.316 1 0 FEAFRO Oc1ccc2c3c1O[C@H]1c4[nH]ccc4C[C@@]4(O)[C@H](C2)[N@H+](CC2CC2)CC[C@@]314 ZINC000040440093 208255698 /nfs/dbraw/zinc/25/56/98/208255698.db2.gz AVZPNFQSUXLGJJ-FBEWHJACSA-N 1 0 364.445 2.419 1 0 FEAFRO O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-c2cncnc2)n1 ZINC000084708993 132199079 /nfs/dbraw/zinc/19/90/79/132199079.db2.gz BNYVVLJMRJTMFO-UHFFFAOYSA-N 1 0 366.450 2.262 1 0 FEAFRO CCc1[nH]c2nc(Oc3cncnc3)nc(N3C[C@@H]4C([NH3+])[C@@H]4C3)c2c1Cl ZINC000095587674 209083692 /nfs/dbraw/zinc/08/36/92/209083692.db2.gz YZRGALHCPBRTES-XFLKPENQSA-N 1 0 371.832 2.149 1 0 in-vitro FEAFRO CC(C)(C)[NH2+]CC(=O)N1CCC[C@H]1C(=O)c1noc(-c2ccc(F)cc2)n1 ZINC000028823339 581094242 /nfs/dbraw/zinc/09/42/42/581094242.db2.gz KUMMPBZADJJURH-AWEZNQCLSA-N 1 0 374.416 2.438 1 0 FEAFRO COc1ccc(S(=O)(=O)n2cc(CC[NH3+])c3ccccc32)cc1OC ZINC000014975934 211110564 /nfs/dbraw/zinc/11/05/64/211110564.db2.gz NXNLNVGGTUZXJZ-UHFFFAOYSA-N 1 0 360.435 2.397 1 0 FEAFRO CC(=O)N1c2ccccc2[C@]23CC[N@H+](C)C[C@H]4[C@H](C)OC[C@H]([C@@H]12)[C@@H]4CC3=O ZINC000014717945 211099147 /nfs/dbraw/zinc/09/91/47/211099147.db2.gz FMZMLKGLGADCPQ-YJVSXPJCSA-N 1 0 368.477 2.235 1 0 FEAFRO COC(=O)c1cc2c(c(OC)ccc2OC[C@@H]([NH3+])CCSC)n1C ZINC000103224964 222326338 /nfs/dbraw/zinc/32/63/38/222326338.db2.gz AEIYEJXTSSCRCF-NSHDSACASA-N 1 0 352.456 2.433 1 0 FEAFRO C[NH+]1CCN(CCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 ZINC000022930400 211372161 /nfs/dbraw/zinc/37/21/61/211372161.db2.gz VPELVPDSELHKHY-UHFFFAOYSA-N 1 0 359.495 2.376 1 0 FEAFRO COc1ccc(-n2ncnn2)cc1CN[C@H]1CCC[NH2+][C@H]1c1ccccc1 ZINC000022938182 211372210 /nfs/dbraw/zinc/37/22/10/211372210.db2.gz ASUKIWYLLAJHAW-ICSRJNTNSA-N 1 0 364.453 2.254 1 0 FEAFRO [NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CO)c1ccc(-c2ccc(F)cc2)cc1 ZINC000014947742 211106999 /nfs/dbraw/zinc/10/69/99/211106999.db2.gz AZYZWBWKCOKZCC-FHWLQOOXSA-N 1 0 360.404 2.466 1 0 FEAFRO O=C(C(=O)N1CCN(c2cc[nH+]cc2)CC1)c1cccc(Br)c1 ZINC000095566287 132215587 /nfs/dbraw/zinc/21/55/87/132215587.db2.gz LTEQHUZDEBXMJP-UHFFFAOYSA-N 1 0 374.238 2.376 3 0 FEAFRO C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)CC[NH2+]1 ZINC000064511798 212039148 /nfs/dbraw/zinc/03/91/48/212039148.db2.gz MSGYYPPTYJUYBZ-SECBINFHSA-N 1 0 373.762 2.323 1 0 FEAFRO COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CC[NH+](C)C ZINC000007991814 210764833 /nfs/dbraw/zinc/76/48/33/210764833.db2.gz WXFKCTSRUDKGSL-UHFFFAOYSA-N 1 0 354.458 2.422 1 0 FEAFRO CN(C)C(=O)C[S@@](=O)C[C@H]1C[N@H+](C)CC[C@@H]1c1ccc(Cl)cc1 ZINC000013584879 211041556 /nfs/dbraw/zinc/04/15/56/211041556.db2.gz MHTHGYXELORNEW-GTAYFMOCSA-N 1 0 356.919 2.212 1 0 FEAFRO Ic1ncc(OC[C@@H]2CC[NH2+]2)cc1-c1cccnc1 ZINC000013560803 211039390 /nfs/dbraw/zinc/03/93/90/211039390.db2.gz APOWQKZSZWQBJS-NSHDSACASA-N 1 0 367.190 2.489 1 0 FEAFRO CC(C)(C)CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2 ZINC000169319462 222561804 /nfs/dbraw/zinc/56/18/04/222561804.db2.gz KFGVTGYQHZQTHM-NXHRZFHOSA-N 1 0 365.514 2.051 1 0 FEAFRO CC1CCN(c2nnc(-n3cccc3CN3CC[NH+](C)CC3)s2)CC1 ZINC000020576384 211287777 /nfs/dbraw/zinc/28/77/77/211287777.db2.gz DHEHVJGHDBIDHL-UHFFFAOYSA-N 1 0 360.531 2.313 1 0 FEAFRO CCOc1ccc(-n2nc3c(c2C)c(C)nnc3N2CC[NH2+]CC2)cc1 ZINC000072108897 136141825 /nfs/dbraw/zinc/14/18/25/136141825.db2.gz JKAOGJXEFQNYHE-UHFFFAOYSA-N 1 0 352.442 2.241 1 0 FEAFRO CCOC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2[NH2+]CCNC(=O)C1CCCCC1 ZINC000103227218 222325829 /nfs/dbraw/zinc/32/58/29/222325829.db2.gz GIEJJHIHMWBJJR-FVQHAEBGSA-N 1 0 351.491 2.139 1 0 FEAFRO [NH3+]CCc1c2cc(O)ccc2[nH]c1[C@H](c1c[nH]c2ccccc21)[C@@H](O)CO ZINC000103241733 222327319 /nfs/dbraw/zinc/32/73/19/222327319.db2.gz ZTYZUZUNCFQNPS-VQTJNVASSA-N 1 0 365.433 2.341 1 0 FEAFRO COc1ccccc1N1CC[NH+]([C@H]2CC[C@H](N3C(=O)CCC3=O)CC2)CC1 ZINC000101020528 537071296 /nfs/dbraw/zinc/07/12/96/537071296.db2.gz FQRMBGDWYAVSBX-CALCHBBNSA-N 1 0 371.481 2.277 1 0 FEAFRO COC(=O)c1ccc(N2N=[N+](C34CC5CC(CC(C5)C3)C4)N[C@@H]2O)cc1 ZINC000045338931 211816604 /nfs/dbraw/zinc/81/66/04/211816604.db2.gz NCCINHKMRHQEGH-VLZNNYHMSA-N 1 0 357.434 2.422 1 0 FEAFRO CCN1C(NCCOC)=[NH+][C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C ZINC000015937413 211150696 /nfs/dbraw/zinc/15/06/96/211150696.db2.gz QADQIRYLHBOIOH-BPQIPLTHSA-N 1 0 361.486 2.093 3 0 FEAFRO [NH3+][C@H](COCc1ccc(I)cc1)Cc1c[nH]cn1 ZINC000013796547 211060517 /nfs/dbraw/zinc/06/05/17/211060517.db2.gz YVXLGRUYYZPFBU-LBPRGKRZSA-N 1 0 357.195 2.101 1 0 FEAFRO CN1CCN(c2nc3c(c(Nc4ccc(F)cc4)n2)CC[N@H+](C)CC3)CC1 ZINC000096928126 132226565 /nfs/dbraw/zinc/22/65/65/132226565.db2.gz YKQFMPGEPKMDFN-UHFFFAOYSA-N 1 0 370.476 2.142 1 0 FEAFRO O=C(CC[NH+]1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2 ZINC000053023022 136124776 /nfs/dbraw/zinc/12/47/76/136124776.db2.gz SBZMWPWEGHYHEQ-UHFFFAOYSA-N 1 0 369.513 2.074 1 0 FEAFRO Oc1ccc2c(c1)OC[C@H]([NH+]1CCC(O)(c3ccc(F)cc3)CC1)[C@@H]2O ZINC000000601447 210224588 /nfs/dbraw/zinc/22/45/88/210224588.db2.gz JGYVZUCCBOVDJE-PKOBYXMFSA-N 1 0 359.397 2.309 1 0 FEAFRO COc1cc2c(cc1O)[C@@H]1O[C@@H](O)c3c4c(ccc3[C@H]1[NH2+]CC2)OCO4 ZINC000095911263 291051925 /nfs/dbraw/zinc/05/19/25/291051925.db2.gz NFGXPXULMFBCLB-ZIFCJYIRSA-N 1 0 357.362 2.079 1 0 biogenic,in-vitro FEAFRO COc1cccc(-c2cnc(N)c(C(=O)NC(C)(C)C3CC[NH2+]CC3)n2)c1 ZINC000084596626 221723456 /nfs/dbraw/zinc/72/34/56/221723456.db2.gz CAUBERYWAYCDCQ-UHFFFAOYSA-N 1 0 369.469 2.242 1 0 FEAFRO COc1ccc2c(c1)[C@]13CC[N@H+]4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43 ZINC000070455568 560047135 /nfs/dbraw/zinc/04/71/35/560047135.db2.gz ZTHVHELPCLGXHF-FPEBEEODSA-N 1 0 364.445 2.101 3 0 biogenic,in-vitro FEAFRO CS(=O)(=O)c1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CC[NH2+]C1 ZINC000049808057 211895084 /nfs/dbraw/zinc/89/50/84/211895084.db2.gz CPORBQZDOKBRFJ-UHFFFAOYSA-N 1 0 354.431 2.379 1 0 FEAFRO CCn1c(-c2nonc2N)nc2c1c(OCCC[NH3+])cnc2-c1ccoc1 ZINC000040378997 211740591 /nfs/dbraw/zinc/74/05/91/211740591.db2.gz SXRCGQAHDJRHJC-UHFFFAOYSA-N 1 0 369.385 2.071 1 0 FEAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1O[C@@H](C)[C@H](C)O ZINC000013885311 211063493 /nfs/dbraw/zinc/06/34/93/211063493.db2.gz NDZDJUSQBJHCBF-RYUDHWBXSA-N 1 0 357.882 2.142 1 0 FEAFRO Cn1nc(-c2ccc(C(=O)N3CCC[C@H]3C[NH+]3CCCC3)cc2)ccc1=O ZINC000068151793 221314597 /nfs/dbraw/zinc/31/45/97/221314597.db2.gz BDAYYWQLRAMGNO-SFHVURJKSA-N 1 0 366.465 2.148 1 0 FEAFRO COc1cc(NC(=O)c2cncc(N3C[C@H]4C[NH2+]C[C@H]4C3)c2)cc(OC)c1 ZINC000073170086 221560861 /nfs/dbraw/zinc/56/08/61/221560861.db2.gz XYRGDXZYWKJQRA-GASCZTMLSA-N 1 0 368.437 2.007 1 0 FEAFRO CC(C)(Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1ccc(O)c2c1OCC(=O)N2 ZINC000045254956 581091904 /nfs/dbraw/zinc/09/19/04/581091904.db2.gz RTMYEPMSIONNFA-INIZCTEOSA-N 1 0 372.421 2.073 1 0 FEAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@H]2CCCC=C2C(=O)N2CCCCC2)cc1 ZINC000013493961 220071370 /nfs/dbraw/zinc/07/13/70/220071370.db2.gz FLBLJJYXOCGREY-KRWDZBQOSA-N 1 0 368.481 2.326 1 0 FEAFRO NNc1[nH+]c(N)nc2ccc(S(=O)(=O)c3ccc4ccccc4c3)cc21 ZINC000026274946 220507553 /nfs/dbraw/zinc/50/75/53/220507553.db2.gz MNUOEQYPKAAMNT-UHFFFAOYSA-N 1 0 365.418 2.484 1 0 FEAFRO CNC(=O)Nc1cccc2n(C)c(-c3ccc(OC(=O)N(C)C)cc3)c[n+]21 ZINC000049112409 221018812 /nfs/dbraw/zinc/01/88/12/221018812.db2.gz PNCBMWYLTVOWNX-UHFFFAOYSA-O 1 0 368.417 2.243 1 0 FEAFRO CCC(=O)NC1CC[NH+](CCCN2C(=O)CCc3cccc(F)c32)CC1 ZINC000064553670 136133356 /nfs/dbraw/zinc/13/33/56/136133356.db2.gz PUSOKKSBOOFDFO-UHFFFAOYSA-N 1 0 361.461 2.486 1 0 FEAFRO Cn1ccc(S(=O)(=O)c2ccc3c(c2)c2c(n3C)C[C@H]3CC[C@@H]2[NH2+]3)n1 ZINC000082154312 221706609 /nfs/dbraw/zinc/70/66/09/221706609.db2.gz GTRGUNZMBJAFED-RISCZKNCSA-N 1 0 356.451 2.094 1 0 FEAFRO Cn1c[n+]([C@@H](C(=O)c2ccccc2)c2ccccc2)c2nc(N)[nH]c(=O)c21 ZINC000103292809 222331267 /nfs/dbraw/zinc/33/12/67/222331267.db2.gz AZJHHXGWGOELDI-OAHLLOKOSA-O 1 0 360.397 2.016 1 0 FEAFRO COc1ccc2c(c1)CC[N@H+]1C[C@@H]3CCCN(S(C)(=O)=O)[C@H]3C[C@@H]21 ZINC000000838254 219329097 /nfs/dbraw/zinc/32/90/97/219329097.db2.gz JKDBLHWERQWYKF-WBAXXEDZSA-N 1 0 350.484 2.038 1 0 FEAFRO COC(=O)[C@@H]1C[C@]23CCC[N@@H+]4CC[C@]5(c6ccccc6N(C=O)[C@@]15CC2)[C@@H]43 ZINC000017353449 220215594 /nfs/dbraw/zinc/21/55/94/220215594.db2.gz XGYZDZNXCXHGBV-XSXWSVAESA-N 1 0 366.461 2.481 1 0 FEAFRO C[C@@H]1CC(C)(C)NC(=S)N1CC(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020107456 220312510 /nfs/dbraw/zinc/31/25/10/220312510.db2.gz TWZDMOYTXIEJHE-OAHLLOKOSA-N 1 0 366.575 2.211 1 0 FEAFRO CC(=O)Nc1cccc2n(C)c(-c3ccc(OC(=O)N(C)C)cc3)c[n+]21 ZINC000049054821 221017892 /nfs/dbraw/zinc/01/78/92/221017892.db2.gz BJELFHYWVLRPQI-UHFFFAOYSA-O 1 0 353.402 2.450 1 0 FEAFRO CCOC(=O)c1ccc(C[N@@H+]2CCC[C@@](C)(C(=O)NCCOC)C2)cc1 ZINC000061926409 221137131 /nfs/dbraw/zinc/13/71/31/221137131.db2.gz BAUBHBLQCFFKEL-HXUWFJFHSA-N 1 0 362.470 2.228 3 0 FEAFRO Cc1ccc(N2N=[O+]C(=O)C2CN2CCN(c3ccccc3)CC2)cc1 ZINC000103197951 132236892 /nfs/dbraw/zinc/23/68/92/132236892.db2.gz LXSNFYLXBSKJKJ-UHFFFAOYSA-O 1 0 351.430 2.288 1 0 FEAFRO CS(=O)(=O)Nc1ccncc1-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1C[NH2+]C2 ZINC000058540719 221120735 /nfs/dbraw/zinc/12/07/35/221120735.db2.gz ORNGHPVNFVLRNV-LPMFXHHGSA-N 1 0 373.478 2.497 1 0 FEAFRO COc1cc([C@H]([NH3+])c2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC ZINC000058576548 221122050 /nfs/dbraw/zinc/12/20/50/221122050.db2.gz GCDRFLKFYBYDQC-INIZCTEOSA-N 1 0 369.425 2.177 1 0 FEAFRO COc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H](CC(C)(C)O)C[C@@H]4[C@H](C2)[N@@H+](C)CC[C@@]314 ZINC000029249470 220596790 /nfs/dbraw/zinc/59/67/90/220596790.db2.gz BTDCAZOVYZIULV-DRMXQZSWSA-N 1 0 373.493 2.112 1 0 FEAFRO O=S1(=O)N(CC[C@H](O)C[NH2+]C2CC2)c2ccccc2N1c1ccccc1 ZINC000049034388 221018277 /nfs/dbraw/zinc/01/82/77/221018277.db2.gz AZFGCYKKRIPXTL-KRWDZBQOSA-N 1 0 373.478 2.393 1 0 FEAFRO CC(C)C[C@@H]([NH3+])c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1 ZINC000061898149 221135786 /nfs/dbraw/zinc/13/57/86/221135786.db2.gz DNOYHTNTWQRREW-CYBMUJFWSA-N 1 0 363.487 2.440 3 0 FEAFRO [NH3+]C[C@H]1CNC(=O)c2cc(-c3ccnc(-c4cnc5ccccc5c4)c3)nn21 ZINC000071333263 221343791 /nfs/dbraw/zinc/34/37/91/221343791.db2.gz ZAVPLUDVERDQKO-INIZCTEOSA-N 1 0 370.416 2.404 1 0 FEAFRO CC(=O)N1c2ccccc2[C@]23CC[N@H+](C)C[C@H]4[C@@H](C)OC[C@H]([C@@H]12)[C@@H]4CC3=O ZINC000014717946 220130945 /nfs/dbraw/zinc/13/09/45/220130945.db2.gz FMZMLKGLGADCPQ-MOWGJFSGSA-N 1 0 368.477 2.235 1 0 FEAFRO CN(CC[NH2+]CCCn1nc2ccccn2c1=O)c1cccc(Cl)c1 ZINC000027086162 220527995 /nfs/dbraw/zinc/52/79/95/220527995.db2.gz JHRGBWKUHXNWKQ-UHFFFAOYSA-N 1 0 359.861 2.266 1 0 FEAFRO NC(=O)c1cnc(N[C@H]2CCC[NH2+]C2)c2cc(Br)sc21 ZINC000064573375 221148876 /nfs/dbraw/zinc/14/88/76/221148876.db2.gz QBQVOHINGWVRAQ-ZETCQYMHSA-N 1 0 355.261 2.322 1 0 FEAFRO O=S(=O)(c1cccc(F)c1)n1cc2c3c1cccc3N1CC[NH2+]C[C@@H]1C2 ZINC000118362048 132248011 /nfs/dbraw/zinc/24/80/11/132248011.db2.gz FRDVOZMDNOYFJK-HNNXBMFYSA-N 1 0 371.437 2.352 1 0 FEAFRO C[NH+]1CCN(c2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c32)CC1 ZINC000040976328 136120758 /nfs/dbraw/zinc/12/07/58/136120758.db2.gz BBEVMAFPVMSMEU-UHFFFAOYSA-N 1 0 374.448 2.405 1 0 FEAFRO COC(=O)[C@@H](C[NH2+]CCc1ccc(OC)c(OC)c1)[C@H](O)c1ccccc1 ZINC000098082736 222227097 /nfs/dbraw/zinc/22/70/97/222227097.db2.gz JHAWMFYGVUBJJC-FXAWDEMLSA-N 1 0 373.449 2.359 1 0 FEAFRO CNC(=[NH2+])N1C=C[C@H](C[NH2+]C)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])CC[C@]32[C@H](C)CC1 ZINC000103524934 291050087 /nfs/dbraw/zinc/05/00/87/291050087.db2.gz JPVNSRMWLRYAAZ-HRSKUXEDSA-N 1 0 372.513 2.403 1 0 biogenic,in-vitro FEAFRO CC[NH+](CC)CCNC(=O)/C(=C\c1cccn1C)NC(=O)c1cccs1 ZINC000004983479 219633480 /nfs/dbraw/zinc/63/34/80/219633480.db2.gz VKJDZDRYUUBSCY-JQIJEIRASA-N 1 0 374.510 2.316 3 0 FEAFRO COC(=O)c1cc2c(cc1OC)CC[N@@H+]1CCC3=C[C@@H]4OCO[C@@H]4C[C@]321 ZINC000034960769 220770015 /nfs/dbraw/zinc/77/00/15/220770015.db2.gz WVGKKVOLNYNBFM-NSHGMRRFSA-N 1 0 357.406 2.011 1 0 FEAFRO CCCC[C@]1(CO)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3C)[C@@H](O5)[C@@H]1O ZINC000058482399 221121040 /nfs/dbraw/zinc/12/10/40/221121040.db2.gz BYBAPAFOQSJYFM-QJEIGEPZSA-N 1 0 373.493 2.201 1 0 FEAFRO O=c1[nH]c2ccc(OC3CC[NH+](CCO)CC3)cc2c2c1CSCC2 ZINC000049112343 221018755 /nfs/dbraw/zinc/01/87/55/221018755.db2.gz ONOVMGPPBFMPEH-UHFFFAOYSA-N 1 0 360.479 2.153 1 0 FEAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(C2=CCN(C(=O)OC)C=C2)C1C(=O)OC ZINC000100050546 222233188 /nfs/dbraw/zinc/23/31/88/222233188.db2.gz OJWJLCWNXGSSRJ-XERWBJCMSA-N 1 0 362.382 2.462 1 0 FEAFRO O=C1[C@H](O)N=C(c2ccccc2F)c2ccccc2N1C1CC[NH2+]CC1 ZINC000027755780 220546195 /nfs/dbraw/zinc/54/61/95/220546195.db2.gz LAGPVKHRKYPXLI-IBGZPJMESA-N 1 0 353.397 2.080 1 0 FEAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC[C@H](C)OC ZINC000029337737 220603148 /nfs/dbraw/zinc/60/31/48/220603148.db2.gz NRFWWEJRUBOFAK-LBPRGKRZSA-N 1 0 357.882 2.408 1 0 FEAFRO CC(=O)Nc1cccc2n(C)c(-c3cccc(OC(=O)N(C)C)c3)c[n+]21 ZINC000049045986 221017850 /nfs/dbraw/zinc/01/78/50/221017850.db2.gz BSXYNWXJSDYDGT-UHFFFAOYSA-O 1 0 353.402 2.450 1 0 FEAFRO COc1ccc2nc(C)cc(-n3cc(CNCCC[NH+](C)C)nn3)c2c1 ZINC000064532257 221148006 /nfs/dbraw/zinc/14/80/06/221148006.db2.gz LAJHXCOJAZIHSM-UHFFFAOYSA-N 1 0 354.458 2.174 1 0 FEAFRO FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CC[NH2+]CC4)nc32)c1 ZINC000073293329 136149941 /nfs/dbraw/zinc/14/99/41/136149941.db2.gz XMQNESURDOJRSS-UHFFFAOYSA-N 1 0 364.331 2.124 1 0 FEAFRO NC(=O)c1cnc(NC2CC[NH2+]CC2)c2nc(-c3ccc(Cl)cc3)cn21 ZINC000096269913 222107161 /nfs/dbraw/zinc/10/71/61/222107161.db2.gz UIBANLKKSQACJD-UHFFFAOYSA-N 1 0 370.844 2.313 1 0 FEAFRO CC(=O)N1c2ccccc2[C@]23CC[N@H+](C)C[C@H]4[C@@H](C)OC[C@@H]([C@@H]12)[C@@H]4CC3=O ZINC000005574736 204215651 /nfs/dbraw/zinc/21/56/51/204215651.db2.gz FMZMLKGLGADCPQ-QLYBYCFQSA-N 1 0 368.477 2.235 1 0 FEAFRO O=C1Nc2cccc(C3CC[NH2+]CC3)c2/C1=C/c1[nH]cc2c1CCNC2=O ZINC000018099248 204661648 /nfs/dbraw/zinc/66/16/48/204661648.db2.gz ORMCURCBAUGAQD-GDNBJRDFSA-N 1 0 362.433 2.260 1 0 FEAFRO Cc1nc2cc(OCc3cc(C(=O)N4CC[NH2+]CC4)no3)ccc2s1 ZINC000045255898 205118835 /nfs/dbraw/zinc/11/88/35/205118835.db2.gz INCYIOVXSGQYKO-UHFFFAOYSA-N 1 0 358.423 2.217 1 0 FEAFRO NC(=O)c1cccc2cn(-c3ccc(NC(=O)C[NH+]4CCCC4)cc3)nc21 ZINC000045392103 205121641 /nfs/dbraw/zinc/12/16/41/205121641.db2.gz APVONESTVYOERI-UHFFFAOYSA-N 1 0 363.421 2.159 1 0 FEAFRO CC[N@H+](C)[C@@H]1c2ccccc2C2(CCN(c3nccc(OC)n3)CC2)[C@H]1O ZINC000023214625 136152485 /nfs/dbraw/zinc/15/24/85/136152485.db2.gz SPEHZCYECURTDE-MOPGFXCFSA-N 1 0 368.481 2.391 1 0 FEAFRO CC(=O)NC(=S)NC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1 ZINC000036187744 205006603 /nfs/dbraw/zinc/00/66/03/205006603.db2.gz VNRVWDFBQJATNK-XGWLTEMNSA-N 1 0 356.495 2.139 1 0 FEAFRO COc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCC[NH3+])c1C)C(=O)N2 ZINC000059114306 205279601 /nfs/dbraw/zinc/27/96/01/205279601.db2.gz WFSXNVACVURYIG-GDNBJRDFSA-N 1 0 368.437 2.211 1 0 FEAFRO COC(=O)[C@H](C[NH2+]CCc1ccc(OC)c(OC)c1)[C@H](O)c1ccccc1 ZINC000098082737 205934856 /nfs/dbraw/zinc/93/48/56/205934856.db2.gz JHAWMFYGVUBJJC-YLJYHZDGSA-N 1 0 373.449 2.359 1 0 FEAFRO C[C@H]1c2c3cc(NCS(N)(=O)=O)ccc3[nH]c2C[C@@H]2CC[N@@H+](C)C[C@@H]12 ZINC000169373662 206255492 /nfs/dbraw/zinc/25/54/92/206255492.db2.gz BVICSNQLCGMLKS-XUJVJEKNSA-N 1 0 362.499 2.053 1 0 FEAFRO [NH3+]C[C@@H]1C[C@@]1(C(=O)N1CCOc2ccccc21)c1ccc2c(c1)OCO2 ZINC000029047739 136153628 /nfs/dbraw/zinc/15/36/28/136153628.db2.gz RGXBRYANHNSPHQ-VBKZILBWSA-N 1 0 352.390 2.057 1 0 FEAFRO NC(=[NH2+])c1ccc(-c2csc(NC3CC[NH+](CC(=O)[O-])CC3)n2)cc1 ZINC000003918478 204117479 /nfs/dbraw/zinc/11/74/79/204117479.db2.gz LNLRVIIANTYUMB-UHFFFAOYSA-N 1 0 359.455 2.055 1 0 FEAFRO CC(C)(Cc1ccc(O)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2 ZINC000045254958 205118505 /nfs/dbraw/zinc/11/85/05/205118505.db2.gz RTMYEPMSIONNFA-MRXNPFEDSA-N 1 0 372.421 2.073 1 0 FEAFRO COc1cc2c(cc1OC)[C@H]1C[C@H]([NH3+])[C@@H](N3CCCCCC3=O)CN1CC2 ZINC000058494187 205275869 /nfs/dbraw/zinc/27/58/69/205275869.db2.gz HNCSYKUUKHXRCJ-KSZLIROESA-N 1 0 373.497 2.105 1 0 FEAFRO COc1cc2c(cc1OC)[C@@H]1C[C@@H]([NH3+])[C@@H](N3CCCCCC3=O)CN1CC2 ZINC000169311441 206250241 /nfs/dbraw/zinc/25/02/41/206250241.db2.gz HNCSYKUUKHXRCJ-SQNIBIBYSA-N 1 0 373.497 2.105 1 0 FEAFRO O=S(=O)(c1ccc(F)cc1)n1cc2c3c1cccc3N1CC[NH2+]C[C@@H]1C2 ZINC000169351346 206253288 /nfs/dbraw/zinc/25/32/88/206253288.db2.gz JQUVGNFVRZWODK-HNNXBMFYSA-N 1 0 371.437 2.352 1 0 FEAFRO CC(O)=C1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000195069633 206329807 /nfs/dbraw/zinc/32/98/07/206329807.db2.gz OKPZZQOOGVTTIF-VTEXIKTKSA-N 1 0 367.445 2.226 1 0 FEAFRO O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-c2cn[nH]c2)n1 ZINC000084672017 132199119 /nfs/dbraw/zinc/19/91/19/132199119.db2.gz XUUCJKFSSKKMFG-UHFFFAOYSA-N 1 0 354.439 2.195 1 0 FEAFRO C[C@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc32)CC1)c1ccccc1 ZINC000095580712 132215691 /nfs/dbraw/zinc/21/56/91/132215691.db2.gz YNLYLPHADLWJIV-AWEZNQCLSA-N 1 0 364.453 2.133 1 0 FEAFRO CC[C@@]12CC(C(=O)OC)=C3Nc4cc(O)ccc4[C@@]34CC[N@H+](C[C@@H]3O[C@@H]31)[C@H]42 ZINC000014719363 291049460 /nfs/dbraw/zinc/04/94/60/291049460.db2.gz HILHZMSRHLWRBI-KXEYLTKFSA-N 1 0 368.433 2.138 1 0 biogenic,in-vitro FEAFRO [NH3+]CCC(=O)N1CCc2c3cc(O)ccc3[nH]c2[C@@H]1c1cccc(O)c1 ZINC000045375317 205121018 /nfs/dbraw/zinc/12/10/18/205121018.db2.gz NAGFFPPJAJJYAK-FQEVSTJZSA-N 1 0 351.406 2.402 1 0 FEAFRO CCN(CCC[NH3+])Cc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O ZINC000049034950 205168597 /nfs/dbraw/zinc/16/85/97/205168597.db2.gz RUGBLIPFOVKMEL-UHFFFAOYSA-N 1 0 370.501 2.108 1 0 FEAFRO O=C(NC[C@@H]1[NH2+]CCc2ccccc21)C(=O)Nc1ccc(Cl)c(F)c1 ZINC000052913620 205188864 /nfs/dbraw/zinc/18/88/64/205188864.db2.gz REQBBGSBIRNOFT-INIZCTEOSA-N 1 0 361.804 2.421 1 0 FEAFRO Cc1nn(C)c2nc3ccccc3c(NCCC[NH+]3CCN(C)CC3)c12 ZINC000169330177 206252685 /nfs/dbraw/zinc/25/26/85/206252685.db2.gz LKCJOXKQVYOHPO-UHFFFAOYSA-N 1 0 352.486 2.479 1 0 FEAFRO COCC[NH+]1CCN(c2ccnc(-n3cnc4cc(C)c(C)cc43)n2)CC1 ZINC000084733632 132199208 /nfs/dbraw/zinc/19/92/08/132199208.db2.gz AXRQOAGCSGYJME-UHFFFAOYSA-N 1 0 366.469 2.201 1 0 FEAFRO C[C@H]1CC(C)(C)NC(=S)N1CC(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020107458 526224282 /nfs/dbraw/zinc/22/42/82/526224282.db2.gz TWZDMOYTXIEJHE-HNNXBMFYSA-N 1 0 366.575 2.211 1 0 FEAFRO CC[C@H](C)N1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1 ZINC000013743353 581099229 /nfs/dbraw/zinc/09/92/29/581099229.db2.gz JLUIVZIFGHVQKL-QMMMGPOBSA-N 1 0 352.232 2.136 1 0 FEAFRO C[C@@H]1CN([C@@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)CC[NH2+]1 ZINC000062224992 205290643 /nfs/dbraw/zinc/29/06/43/205290643.db2.gz IGSWQBFZXGXSDN-DNVCBOLYSA-N 1 0 366.444 2.244 1 0 FEAFRO Cc1ccc2c(c1)[C@]1(C)CCC(=O)[C@H](NC(=O)CC[NH+]3CCCC3)[C@@H]1O2 ZINC000169316339 206251188 /nfs/dbraw/zinc/25/11/88/206251188.db2.gz OEPSBVJRHBUGJB-ACRUOGEOSA-N 1 0 356.466 2.347 1 0 FEAFRO O=S(=O)(c1ccccc1)n1cc2c3c1cccc3N1CC[NH2+]C[C@@H]1C2 ZINC000169351339 206253457 /nfs/dbraw/zinc/25/34/57/206253457.db2.gz GJMOESWNGQCUNG-HNNXBMFYSA-N 1 0 353.447 2.213 1 0 FEAFRO c1cc(-c2nc(N3CCOCC3)nc3c2CCN3c2cc[nH+]cc2)ccn1 ZINC000095594949 132215870 /nfs/dbraw/zinc/21/58/70/132215870.db2.gz CFIIUIGWBDPBAG-UHFFFAOYSA-N 1 0 360.421 2.464 1 0 FEAFRO C[NH+]1CCN(c2ccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c3c2)CC1 ZINC000001494748 132382107 /nfs/dbraw/zinc/38/21/07/132382107.db2.gz NZDKMYJOLQKUML-UHFFFAOYSA-N 1 0 374.448 2.405 1 0 FEAFRO COc1ccccc1C[NH+]1CC2(C1)CCN(C(=O)c1cnccn1)CC2 ZINC000004237990 204128877 /nfs/dbraw/zinc/12/88/77/204128877.db2.gz SIGJPHNRWHYFJS-UHFFFAOYSA-N 1 0 352.438 2.223 1 0 FEAFRO CCOC(=O)c1[nH]c2ccc(CC[C@H]3COC(=O)N3)cc2c1CC[NH+](C)C ZINC000013605908 204539433 /nfs/dbraw/zinc/53/94/33/204539433.db2.gz DZFQSBDQYGMWJX-AWEZNQCLSA-N 1 0 373.453 2.490 1 0 FEAFRO NC(=O)c1ccc2c(c1O)[C@@]13CCCC[C@@]1(O)[C@@H](C2)[N@H+](CC1CC1)CC3 ZINC000038248875 205039561 /nfs/dbraw/zinc/03/95/61/205039561.db2.gz XMMYBZHHAZNWDZ-TYCQWZJGSA-N 1 0 356.466 2.074 1 0 FEAFRO CN(C[C@H]1COc2ccccc21)S(=O)(=O)c1ccc2c(c1)CC[NH2+]CC2 ZINC000040950236 205084863 /nfs/dbraw/zinc/08/48/63/205084863.db2.gz OPBJBLKJIWYZGA-KRWDZBQOSA-N 1 0 372.490 2.172 1 0 FEAFRO CC(C)(C)[NH2+]C[C@@H](O)COc1ccc(Cl)cc1C1=NNC(=O)CC1 ZINC000045321844 205120457 /nfs/dbraw/zinc/12/04/57/205120457.db2.gz JJPCDGXEYHIHSU-GFCCVEGCSA-N 1 0 353.850 2.082 1 0 FEAFRO C[N@@H+]1CCC[C@H]1C(=O)Nc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 ZINC000045366423 205121719 /nfs/dbraw/zinc/12/17/19/205121719.db2.gz MUALPBWISBWOSS-KRWDZBQOSA-N 1 0 363.421 2.157 1 0 FEAFRO C[C@@H]1CN(C2=C(Cl)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC[NH2+]1 ZINC000064235675 205297985 /nfs/dbraw/zinc/29/79/85/205297985.db2.gz GNYNUVPBDFJHOO-SECBINFHSA-N 1 0 373.762 2.323 1 0 FEAFRO C[C@@H]1CC[C@@H]2C(=O)NC[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 ZINC000008585519 204335310 /nfs/dbraw/zinc/33/53/10/204335310.db2.gz CBJAXLVQLSPOSC-KAOXEZKKSA-N 1 0 353.260 2.081 1 0 FEAFRO CCc1nc2ccccc2c(=O)n1CCNC(=O)C1=CC(C)(C)[NH2+]C1(C)C ZINC000040466693 205071804 /nfs/dbraw/zinc/07/18/04/205071804.db2.gz PRFZPXHMIARWHR-UHFFFAOYSA-N 1 0 368.481 2.162 1 0 FEAFRO C[NH2+][C@@H](C)C(=O)Nc1nc2c(s1)CC[C@@H]2C(=O)NCc1ccccc1 ZINC000045245191 205118748 /nfs/dbraw/zinc/11/87/48/205118748.db2.gz SNNNQQHQKSMHBH-AAEUAGOBSA-N 1 0 358.467 2.036 1 0 FEAFRO COc1cc2c(c(OC)c1)C(=O)C(CN1CCCC1)(C[NH+]1CCCC1)O2 ZINC000053243832 205192548 /nfs/dbraw/zinc/19/25/48/205192548.db2.gz QEUPMUKENQOQSF-UHFFFAOYSA-N 1 0 360.454 2.209 1 0 FEAFRO CCOC(=O)C1(c2ccc(I)cc2)CC[NH2+]CC1 ZINC000064746341 205303016 /nfs/dbraw/zinc/30/30/16/205303016.db2.gz OCGXFEDBOSPKLV-UHFFFAOYSA-N 1 0 359.207 2.476 1 0 FEAFRO CC[C@@H](C)N1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1 ZINC000013743352 581099083 /nfs/dbraw/zinc/09/90/83/581099083.db2.gz JLUIVZIFGHVQKL-MRVPVSSYSA-N 1 0 352.232 2.136 1 0 FEAFRO NC(=O)c1cnc(NCCCC[NH3+])nc1Nc1cccc(C(F)(F)F)c1 ZINC000002007261 204024131 /nfs/dbraw/zinc/02/41/31/204024131.db2.gz FXFUDZRQTGOJSU-UHFFFAOYSA-N 1 0 368.363 2.489 1 0 FEAFRO CCCC(=O)O[C@@H]1[C@@H](O)C=C2CC[N@@H+]3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 ZINC000040933188 205085651 /nfs/dbraw/zinc/08/56/51/205085651.db2.gz HSXFFYXJBILABT-VVHHDAOASA-N 1 0 357.406 2.100 1 0 FEAFRO CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[NH+]1Cc2ccccc2C1 ZINC000084726357 205659338 /nfs/dbraw/zinc/65/93/38/205659338.db2.gz ZDKWTBFFKBWADD-FQEVSTJZSA-N 1 0 363.461 2.438 1 0 FEAFRO CCC1CC([C@H]2NN[C@H](C)[C@@H]2[C@@H]2[NH2+][C@@H]3CCCC[C@@H]3N2C)C(=O)CC1=O ZINC000169356131 206253063 /nfs/dbraw/zinc/25/30/63/206253063.db2.gz HUFRUXGBKDWBPS-AVBSLCLYSA-N 1 0 362.518 2.468 1 0 FEAFRO O=C1C[C@@H](c2ccccc2)C(=O)N1CN1CC[NH+](C2CCCCC2)CC1 ZINC000096938061 209163790 /nfs/dbraw/zinc/16/37/90/209163790.db2.gz OEGVZPJAFNZBAK-IBGZPJMESA-N 1 0 355.482 2.437 1 0 FEAFRO Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CC[NH2+]CC1 ZINC000008581945 207236593 /nfs/dbraw/zinc/23/65/93/207236593.db2.gz WXCKXLFOEBUZDO-UHFFFAOYSA-N 1 0 358.833 2.434 1 0 FEAFRO CC(=O)Nc1ccc2c3c(n(CCC[NH3+])c(=O)c2c1)-c1ccccc1[C@@H]3O ZINC000095553301 209078493 /nfs/dbraw/zinc/07/84/93/209078493.db2.gz IPZVPGLOKKFFFS-FQEVSTJZSA-N 1 0 363.417 2.371 1 0 FEAFRO CC(=O)N1c2ccccc2[C@]23CC[N@H+](C)[C@H]2C[C@H]2[C@H](CO)[C@@H](C)OC[C@H]2[C@H]13 ZINC000095913423 291048311 /nfs/dbraw/zinc/04/83/11/291048311.db2.gz JZPZTBRHWIWFEK-XSBRVDMRSA-N 1 0 370.493 2.027 1 0 biogenic,in-vitro FEAFRO COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@@H+]2C[C@H]([C@@H](C)CO)[C@@H]1C[C@H]23 ZINC000085504724 291050072 /nfs/dbraw/zinc/05/00/72/291050072.db2.gz XHXATGWZFXQDLS-AXMCJZEVSA-N 1 0 354.450 2.129 1 0 biogenic,in-vitro FEAFRO NC(=O)c1sc2nccc(N3CCCN(c4cc[nH+]cc4)CC3)c2c1N ZINC000095603821 209085735 /nfs/dbraw/zinc/08/57/35/209085735.db2.gz PPPCFXRJVWSNCM-UHFFFAOYSA-N 1 0 368.466 2.089 1 0 FEAFRO Cn1cccc1C(=O)C1CC[NH+]([C@@H]2Cc3c(N)cccc3C[C@H]2O)CC1 ZINC000096273564 209148634 /nfs/dbraw/zinc/14/86/34/209148634.db2.gz YHGTWWKXHADQAX-WOJBJXKFSA-N 1 0 353.466 2.030 1 0 FEAFRO CCc1cc(OC)c(OC)c(C(=O)NC[C@H]2CCC[N@H+]2CC)c1OC ZINC000034343056 208105936 /nfs/dbraw/zinc/10/59/36/208105936.db2.gz CNYFTYULLUBARK-CQSZACIVSA-N 1 0 350.459 2.489 1 0 FEAFRO C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CCC2)[C@@H](O5)C1=O ZINC000058622563 208587041 /nfs/dbraw/zinc/58/70/41/208587041.db2.gz VHCBVNYAJHXYLS-RFZSNADRSA-N 1 0 369.461 2.162 1 0 FEAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1)c1ccc(CO)cc1 ZINC000095580424 209082372 /nfs/dbraw/zinc/08/23/72/209082372.db2.gz ZQKHERNWUMQFTD-VQTJNVASSA-N 1 0 351.450 2.009 1 0 FEAFRO CCC(C)(C)c1nnc(C(=O)[C@@H]2C[C@H](F)CN2C(=O)C[NH2+]C(C)(C)C)o1 ZINC000028823401 581093232 /nfs/dbraw/zinc/09/32/32/581093232.db2.gz NGSJNRVSCQGXDF-RYUDHWBXSA-N 1 0 368.453 2.267 1 0 FEAFRO Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C[C@@H]1CCC[NH2+]C1 ZINC000008581943 207236904 /nfs/dbraw/zinc/23/69/04/207236904.db2.gz MVFQHVQABARLKS-SNVBAGLBSA-N 1 0 358.833 2.434 1 0 FEAFRO CCn1nc(S(=O)(=O)c2ccccc2)c2cc(N3CC[NH2+]CC3)ccc21 ZINC000064447540 136133216 /nfs/dbraw/zinc/13/32/16/136133216.db2.gz WWXQEIHDDCOFPN-UHFFFAOYSA-N 1 0 370.478 2.299 1 0 FEAFRO O=C1[C@H]2CCCN2C(=O)N1CCCC[NH2+]C[C@H]1CCc2ccccc2O1 ZINC000073198270 221561890 /nfs/dbraw/zinc/56/18/90/221561890.db2.gz IFSDSWUCBOYCCT-IAGOWNOFSA-N 1 0 357.454 2.177 1 0 FEAFRO NC(=O)c1cnc(N[C@H]2CCC[NH2+]C2)n2cc(-c3ccc(Cl)cc3)nc12 ZINC000096906589 209160510 /nfs/dbraw/zinc/16/05/10/209160510.db2.gz FSAPFCGPSJQNNW-ZDUSSCGKSA-N 1 0 370.844 2.313 1 0 FEAFRO CCOc1cc(CNC(=O)CC)ccc1OC[C@@H](O)[C@@H](C)[NH2+]C(C)C ZINC000028767937 207973129 /nfs/dbraw/zinc/97/31/29/207973129.db2.gz LTGTZHSCRXGWKD-GDBMZVCRSA-N 1 0 352.475 2.238 1 0 FEAFRO Cc1nc2ccccc2c(=O)n1CCCNC(=O)C1=CC(C)(C)[NH2+]C1(C)C ZINC000034305965 208105592 /nfs/dbraw/zinc/10/55/92/208105592.db2.gz ONEMVPYDMHFNPY-UHFFFAOYSA-N 1 0 368.481 2.298 1 0 FEAFRO CS(=O)(=O)N1CCc2ccc(OCCC[NH+]3CCCCC3)cc2C1 ZINC000036289081 208151214 /nfs/dbraw/zinc/15/12/14/208151214.db2.gz ROLRJBPCSPNHSD-UHFFFAOYSA-N 1 0 352.500 2.259 1 0 FEAFRO [NH3+]CCC(=O)N1CCc2c3cc(O)ccc3[nH]c2[C@H]1c1cccc(O)c1 ZINC000045375314 208332269 /nfs/dbraw/zinc/33/22/69/208332269.db2.gz NAGFFPPJAJJYAK-HXUWFJFHSA-N 1 0 351.406 2.402 1 0 FEAFRO COc1cc2ccccc2c(CON2C(=N)NC(=[NH2+])NC2(C)C)c1OC ZINC000045193128 208328011 /nfs/dbraw/zinc/32/80/11/208328011.db2.gz VRJYVVBDPXPCGZ-UHFFFAOYSA-N 1 0 357.414 2.179 1 0 FEAFRO OC(c1cccnc1)(c1cccnc1)[C@@H](c1ccccc1)N1CC[NH2+]CC1 ZINC000049066561 208412765 /nfs/dbraw/zinc/41/27/65/208412765.db2.gz DDCLWOGSNNHDJS-OAQYLSRUSA-N 1 0 360.461 2.359 1 0 FEAFRO C[NH+](C)C[C@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O ZINC000049111883 208415272 /nfs/dbraw/zinc/41/52/72/208415272.db2.gz KEQORMMUOMSYLY-MRXNPFEDSA-N 1 0 361.467 2.202 1 0 FEAFRO CCOC(=O)[C@@H]1[C@H](O)CC[C@@H]2C[N@@H+]3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5 ZINC000028765247 207972592 /nfs/dbraw/zinc/97/25/92/207972592.db2.gz LAEXASCTDHUYIT-SDKGRYJGSA-N 1 0 373.449 2.285 1 0 FEAFRO C[C@H]1C[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@@H+]3CC2CCC2)[C@@H](O5)C1=O ZINC000029237639 207986545 /nfs/dbraw/zinc/98/65/45/207986545.db2.gz VHCBVNYAJHXYLS-MMMFKJAFSA-N 1 0 369.461 2.162 1 0 FEAFRO CC(C)n1cnc2c1nc(N1CC[NH2+]CC1)nc2NCc1ccc(O)cc1 ZINC000095603575 132215892 /nfs/dbraw/zinc/21/58/92/132215892.db2.gz ITJWFMCRZKMTFA-UHFFFAOYSA-N 1 0 367.457 2.135 1 0 FEAFRO C[N@@H+]1CCC[C@@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1 ZINC000095577232 209082513 /nfs/dbraw/zinc/08/25/13/209082513.db2.gz USLJYMUSNAVLMJ-MRXNPFEDSA-N 1 0 352.442 2.170 1 0 FEAFRO CCO[C@H]1O[C@H]2C[N@H+](C)[C@H]3C[C@@H](OC)C=C[C@@]23c2cc3c(cc21)OCO3 ZINC000085808167 291049475 /nfs/dbraw/zinc/04/94/75/291049475.db2.gz KLPOJDWFOJJRDU-CYZGAOKHSA-N 1 0 359.422 2.376 1 0 biogenic,in-vitro FEAFRO CCC1CC([C@H]2NN[C@@H](C)[C@@H]2[C@@H]2[NH2+][C@@H]3CCCC[C@@H]3N2C)C(=O)CC1=O ZINC000102885271 209243597 /nfs/dbraw/zinc/24/35/97/209243597.db2.gz HUFRUXGBKDWBPS-ZIUOMUFMSA-N 1 0 362.518 2.468 1 0 FEAFRO CC(C)CC(=O)N1CC[C@H]2[N@H+](C)CC[C@@]2(C(=O)Nc2cccnc2)CC1 ZINC000096263614 209147770 /nfs/dbraw/zinc/14/77/70/209147770.db2.gz LBGAMTSROSFKOF-YLJYHZDGSA-N 1 0 358.486 2.379 1 0 FEAFRO Cn1cc(C2=C(c3cccc(OCC[NH3+])c3)C(=O)NC2=O)c2ccccc21 ZINC000001551645 206888298 /nfs/dbraw/zinc/88/82/98/206888298.db2.gz SBZRRXHZTHRZPW-UHFFFAOYSA-N 1 0 361.401 2.083 1 0 FEAFRO CC(=O)NC1CC[NH+](CCCN2C(=O)CCc3cc(F)c(F)cc32)CC1 ZINC000064553531 136133255 /nfs/dbraw/zinc/13/32/55/136133255.db2.gz YIFIPJKYDULCSS-UHFFFAOYSA-N 1 0 365.424 2.235 1 0 FEAFRO Cc1nc2ccccc2c(=O)n1CCCNC(=O)[C@@H]1CC(C)(C)[NH2+]C1(C)C ZINC000040631675 208261080 /nfs/dbraw/zinc/26/10/80/208261080.db2.gz VHNWHFLUIVDGSH-INIZCTEOSA-N 1 0 370.497 2.378 1 0 FEAFRO CC[C@@]12CC(C(=O)OC)=C3Nc4cc(O)ccc4[C@]34CC[N@H+](C[C@@H]3O[C@@H]31)[C@H]42 ZINC000014719367 291049466 /nfs/dbraw/zinc/04/94/66/291049466.db2.gz HILHZMSRHLWRBI-QBRMMOJRSA-N 1 0 368.433 2.138 1 0 biogenic,in-vitro FEAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1c(Br)ccc(O)c1OC ZINC000064453468 212039155 /nfs/dbraw/zinc/03/91/55/212039155.db2.gz OFDBZTWNYSKFOY-JTQLQIEISA-N 1 0 357.248 2.377 1 0 FEAFRO Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)c(-c2ccncc2)c3N)cn1 ZINC000060327275 212021033 /nfs/dbraw/zinc/02/10/33/212021033.db2.gz JZUAYXXMLDWSQX-AWEZNQCLSA-N 1 0 374.452 2.241 1 0 FEAFRO CN(C[C@@H]1COc2ccccc21)S(=O)(=O)c1ccc2c(c1)CC[NH2+]CC2 ZINC000040950234 211766579 /nfs/dbraw/zinc/76/65/79/211766579.db2.gz OPBJBLKJIWYZGA-QGZVFWFLSA-N 1 0 372.490 2.172 1 0 FEAFRO NC(=O)Nc1sc(-c2ccc(O)cc2)cc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000040862682 211761351 /nfs/dbraw/zinc/76/13/51/211761351.db2.gz DMJCWMNMPJOWMW-NSHDSACASA-N 1 0 360.439 2.093 1 0 FEAFRO [NH3+]CCS(=O)(=O)c1cc(-c2ccc[nH]2)c2c3c(ccc(F)c31)NC2=O ZINC000013535996 211037470 /nfs/dbraw/zinc/03/74/70/211037470.db2.gz PIGVRBXVSCGJKI-UHFFFAOYSA-N 1 0 359.382 2.272 1 0 FEAFRO COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CC[NH2+]CC1 ZINC000013472192 211036163 /nfs/dbraw/zinc/03/61/63/211036163.db2.gz YMRVVSRSCXXTLI-INIZCTEOSA-N 1 0 350.484 2.176 1 0 FEAFRO [NH3+][C@H]1CN(c2cnc3nccnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F ZINC000028707347 132919068 /nfs/dbraw/zinc/91/90/68/132919068.db2.gz VQXQTZDDHVPBQB-OTYXRUKQSA-N 1 0 360.343 2.158 1 0 FEAFRO [NH3+]CCc1c2cc(O)ccc2[nH]c1[C@@H](c1c[nH]c2ccccc21)[C@@H](O)CO ZINC000103241734 222328063 /nfs/dbraw/zinc/32/80/63/222328063.db2.gz ZTYZUZUNCFQNPS-PMACEKPBSA-N 1 0 365.433 2.341 1 0 FEAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O ZINC000102438339 222296234 /nfs/dbraw/zinc/29/62/34/222296234.db2.gz MOCSHRYIFPSNFO-OAHLLOKOSA-N 1 0 372.469 2.093 3 0 FEAFRO C[NH2+]C[C@@](O)(CCCCCCCCC[C@@H]1CC[C@@H](O)[C@H](C)[NH2+]1)CC(=O)[O-] ZINC000085488307 291050089 /nfs/dbraw/zinc/05/00/89/291050089.db2.gz HZHMEFKKPTWIAR-JRBPQWBISA-N 1 0 372.550 2.424 1 0 biogenic,in-vitro FEAFRO C[C@@]1(O)C[C@]23CC(=O)[C@@H]4[C@]56CCC[C@@]4(C)C[N@H+](CCO)[C@@H]5[C@H]2C[C@H]1C[C@H]36 ZINC000095918719 291053314 /nfs/dbraw/zinc/05/33/14/291053314.db2.gz VECNWVPULQDULP-MLTVLEHFSA-N 1 0 359.510 2.226 1 0 biogenic,in-vitro FEAFRO CC[NH+]1CCN(Cc2cn(-c3cc(C)nc4ccc(OC)cc43)nn2)CC1 ZINC000064516581 212038170 /nfs/dbraw/zinc/03/81/70/212038170.db2.gz SNCDJMRQVPQBBA-UHFFFAOYSA-N 1 0 366.469 2.270 1 0 FEAFRO C[NH+](C)CC[C@@H](c1ccc(Cl)c(Cl)c1)n1nnc(-n2nccn2)n1 ZINC000058592095 212011898 /nfs/dbraw/zinc/01/18/98/212011898.db2.gz QKJHAKPYTLBQLZ-ZDUSSCGKSA-N 1 0 367.244 2.102 1 0 FEAFRO CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1CCCc1ccccc1 ZINC000014951852 211106638 /nfs/dbraw/zinc/10/66/38/211106638.db2.gz UUZJQDOGNYCTBE-UHOSZYNNSA-N 1 0 359.514 2.488 1 0 FEAFRO Brc1ccc(Nc2nc(N3CC[NH2+]CC3)nc3nc[nH]c32)cc1 ZINC000053312397 136124850 /nfs/dbraw/zinc/12/48/50/136124850.db2.gz IVYXADBEDBLONB-UHFFFAOYSA-N 1 0 374.246 2.269 1 0 FEAFRO [NH3+]CCN1[C@H]2Cc3cc4c(cc3[C@@H]1Cc1cc3c(cc12)OCO3)OCO4 ZINC000022445049 211349953 /nfs/dbraw/zinc/34/99/53/211349953.db2.gz OSRMBLYTVLCJBF-HOTGVXAUSA-N 1 0 352.390 2.299 1 0 FEAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1O[C@@H](C)[C@@H](C)O ZINC000013885310 211064025 /nfs/dbraw/zinc/06/40/25/211064025.db2.gz NDZDJUSQBJHCBF-NEPJUHHUSA-N 1 0 357.882 2.142 1 0 FEAFRO O=C(NCC1CC[NH2+]CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013534206 211036822 /nfs/dbraw/zinc/03/68/22/211036822.db2.gz ARNGHJQKGZGVCU-APWZRJJASA-N 1 0 352.425 2.425 1 0 FEAFRO CCCc1cc(N2CCC([NH+](C)C)CC2)nc2sc(C(N)=O)c(N)c21 ZINC000045256807 132951505 /nfs/dbraw/zinc/95/15/05/132951505.db2.gz LEYKXJUYOZOHRU-UHFFFAOYSA-N 1 0 361.515 2.460 1 0 FEAFRO [NH3+]CCc1c2cc(O)ccc2[nH]c1[C@@H](c1c[nH]c2ccccc21)[C@H](O)CO ZINC000103241731 222328376 /nfs/dbraw/zinc/32/83/76/222328376.db2.gz ZTYZUZUNCFQNPS-UXHICEINSA-N 1 0 365.433 2.341 1 0 FEAFRO NC(=O)Nc1sc(-c2ccsc2)cc1C(=O)N[C@H]1CCC[NH2+]C1 ZINC000040424028 211745737 /nfs/dbraw/zinc/74/57/37/211745737.db2.gz PBCBIZJDVCDFNU-JTQLQIEISA-N 1 0 350.469 2.449 1 0 FEAFRO CCOC(=O)c1c(=O)n(CC)c2nc(C)ccc2c1NCCC[NH+](C)C ZINC000026377731 211447057 /nfs/dbraw/zinc/44/70/57/211447057.db2.gz ODANRFCNCSFVLW-UHFFFAOYSA-N 1 0 360.458 2.265 1 0 FEAFRO CCOC(=O)c1[nH]c2ccc(CC[C@@H]3COC(=O)N3)cc2c1CC[NH+](C)C ZINC000013605906 211043180 /nfs/dbraw/zinc/04/31/80/211043180.db2.gz DZFQSBDQYGMWJX-CQSZACIVSA-N 1 0 373.453 2.490 1 0 FEAFRO CCN1C(=O)c2cccc3c(NCC[NH2+]CCN(C)C)ccc(c32)C1=O ZINC000096273417 222106941 /nfs/dbraw/zinc/10/69/41/222106941.db2.gz UCCNPKCKOIQIAD-UHFFFAOYSA-N 1 0 354.454 2.019 1 0 FEAFRO CCc1[nH]c2nc(Oc3cncnc3)nc(N3C[C@@H]4[C@@H]([NH3+])[C@@H]4C3)c2c1Cl ZINC000103096070 222321110 /nfs/dbraw/zinc/32/11/10/222321110.db2.gz YZRGALHCPBRTES-MSRIBSCDSA-N 1 0 371.832 2.149 1 0 in-vitro FEAFRO CCC1CC([C@@H]2NN[C@H](C)[C@@H]2[C@@H]2[NH2+][C@@H]3CCCC[C@@H]3N2C)C(=O)CC1=O ZINC000169356130 222566091 /nfs/dbraw/zinc/56/60/91/222566091.db2.gz HUFRUXGBKDWBPS-XWBRVDIKSA-N 1 0 362.518 2.468 1 0 FEAFRO C[C@@H](Nc1nc2cc[nH]c(=O)c2cc1C(=O)NCC[NH+](C)C)C(C)(C)C ZINC000064549581 212038611 /nfs/dbraw/zinc/03/86/11/212038611.db2.gz HMPHOYHOCDWJJO-GFCCVEGCSA-N 1 0 359.474 2.061 1 0 FEAFRO c1ccc(CNc2nc(Nc3ccncc3)nc(N3CC[NH2+]CC3)n2)cc1 ZINC000045300236 581092460 /nfs/dbraw/zinc/09/24/60/581092460.db2.gz ISYXVFFEJOZHOV-UHFFFAOYSA-N 1 0 362.441 2.032 1 0 FEAFRO NC(=O)c1cccc2[nH]c(-c3cccc(NCC[NH+]4CCCC4)n3)nc21 ZINC000063540131 212032632 /nfs/dbraw/zinc/03/26/32/212032632.db2.gz MEEDWVBLFZVSIA-UHFFFAOYSA-N 1 0 350.426 2.232 1 0 FEAFRO CS(=O)(=O)Nc1cncc(-c2ccccc2O[C@H]2C[C@H]3C[C@@H]2C[NH2+]C3)c1 ZINC000058538084 212012612 /nfs/dbraw/zinc/01/26/12/212012612.db2.gz RFLDYHWWEJNDMO-MUKKUYKPSA-N 1 0 373.478 2.497 1 0 FEAFRO CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1 ZINC000020282537 211272670 /nfs/dbraw/zinc/27/26/70/211272670.db2.gz XDYPMEAAJBBAQY-QTIQAUKSSA-N 1 0 374.437 2.453 1 0 FEAFRO COC(=O)[C@H]1C[C@]23CCC[N@@H+]4CC[C@]5(c6ccccc6N(C=O)[C@@]15CC2)[C@@H]43 ZINC000017353450 211185153 /nfs/dbraw/zinc/18/51/53/211185153.db2.gz XGYZDZNXCXHGBV-RESYIPQXSA-N 1 0 366.461 2.481 1 0 FEAFRO Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[NH2+]CC[C@]314 ZINC000013729838 211053833 /nfs/dbraw/zinc/05/38/33/211053833.db2.gz QWKWAYNQLADTEK-YPVJZLTNSA-N 1 0 360.413 2.450 1 0 FEAFRO NC(=O)c1cnc(N[C@H]2CCC[NH2+]C2)c2nc(-c3ccc(Cl)cc3)cn21 ZINC000096269912 222107122 /nfs/dbraw/zinc/10/71/22/222107122.db2.gz KJDMOEPAJHJNBM-ZDUSSCGKSA-N 1 0 370.844 2.313 1 0 FEAFRO CC(C)S(=O)(=O)NC[C@@H]1CC(c2ccc(N3CCCC3)cc2)=[NH+]O1 ZINC000103248004 222327505 /nfs/dbraw/zinc/32/75/05/222327505.db2.gz HDDVTEFQKYUVJK-INIZCTEOSA-N 1 0 351.472 2.108 1 0 FEAFRO [NH3+]CCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1 ZINC000028126318 211478831 /nfs/dbraw/zinc/47/88/31/211478831.db2.gz LQAVOJIDWONKIC-UHFFFAOYSA-N 1 0 362.861 2.281 1 0 FEAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1O[C@H](C)[C@@H](C)O ZINC000001542377 210360202 /nfs/dbraw/zinc/36/02/02/210360202.db2.gz NDZDJUSQBJHCBF-VXGBXAGGSA-N 1 0 357.882 2.142 1 0 FEAFRO Nc1cccc2c1C[C@@H]([NH+]1CCC(C(=O)c3cccnc3)CC1)[C@H](O)C2 ZINC000096273563 222107867 /nfs/dbraw/zinc/10/78/67/222107867.db2.gz DLTBIZOFLFQWQP-WOJBJXKFSA-N 1 0 351.450 2.087 1 0 FEAFRO COC(=O)[C@H](C[NH2+]CCc1ccc(OC)c(OC)c1)[C@@H](O)c1ccccc1 ZINC000098082739 222227050 /nfs/dbraw/zinc/22/70/50/222227050.db2.gz JHAWMFYGVUBJJC-XLIONFOSSA-N 1 0 373.449 2.359 1 0 FEAFRO COc1cccc2c1OC[C@@H](C[NH2+]CC1CCN(c3ncccn3)CC1)O2 ZINC000013799853 536963490 /nfs/dbraw/zinc/96/34/90/536963490.db2.gz ZWBHAGQLIGOXOP-MRXNPFEDSA-N 1 0 370.453 2.131 1 0 FEAFRO COc1ccc2c(c1)N1C(=O)C[C@@H]3OCC=C4C[N@@H+]5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16 ZINC000004887026 560200191 /nfs/dbraw/zinc/20/01/91/560200191.db2.gz CAPUGADOGHKUQS-JPPAUQSISA-N 1 0 364.445 2.101 1 0 biogenic,in-vitro FEAFRO Cc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)N2CC[NH2+]CC2)cc1 ZINC000000727393 210266478 /nfs/dbraw/zinc/26/64/78/210266478.db2.gz GOPFZXBBMYCLAQ-XMHGGMMESA-N 1 0 367.424 2.337 1 0 FEAFRO COc1ccc2cc3[n+](cc2c1NCCO)CCc1cc2c(cc1-3)OCO2 ZINC000040974987 211765869 /nfs/dbraw/zinc/76/58/69/211765869.db2.gz SAFAXPWIOHYAQG-UHFFFAOYSA-O 1 0 365.409 2.492 1 0 FEAFRO Cc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H]([NH3+])C(=O)N2CC[C@H](F)C2)cc1 ZINC000014947715 211106192 /nfs/dbraw/zinc/10/61/92/211106192.db2.gz CQZYMQFYUWHDDN-VHFSOBRXSA-N 1 0 371.456 2.362 1 0 FEAFRO [NH3+][C@@H](COCc1ccc(I)cc1)Cc1c[nH]cn1 ZINC000013796544 211059347 /nfs/dbraw/zinc/05/93/47/211059347.db2.gz YVXLGRUYYZPFBU-GFCCVEGCSA-N 1 0 357.195 2.101 1 0 FEAFRO CC(=O)NCCCCCCc1cn(CCCCCc2c[nH]c(N)[nH+]2)nn1 ZINC000066074081 221239360 /nfs/dbraw/zinc/23/93/60/221239360.db2.gz QGBSHUIUMSTJBE-UHFFFAOYSA-N 1 0 361.494 2.235 1 0 FEAFRO O=C(CN1CCN(c2cc[nH+]cc2)CC1)Nc1nc2c(s1)CCCC2 ZINC000096258506 132224635 /nfs/dbraw/zinc/22/46/35/132224635.db2.gz PEWAVWFWIGAPGO-UHFFFAOYSA-N 1 0 357.483 2.178 1 0 FEAFRO CCC(=O)NC1CC[NH+](CCCN2C(=O)CCc3c(F)cccc32)CC1 ZINC000064750435 136133678 /nfs/dbraw/zinc/13/36/78/136133678.db2.gz DLFUGKHAXCDUHH-UHFFFAOYSA-N 1 0 361.461 2.486 1 0 FEAFRO NC(=[NH2+])c1cccc(OCC(=O)Nc2ccc(C(=O)N3CC=CC3)cc2)c1 ZINC000003815607 581101039 /nfs/dbraw/zinc/10/10/39/581101039.db2.gz AQHKNARBXVSNNB-UHFFFAOYSA-N 1 0 364.405 2.000 1 0 FEAFRO COc1ccc2c(c1OC)[C@@]13CC[N@@H+](C)[C@@]14C[C@@H]2O[C@@]4(O)C(OC)=CC3 ZINC000085531658 291050768 /nfs/dbraw/zinc/05/07/68/291050768.db2.gz AKMIHNAUTMLDGR-WBCYEJBOSA-N 1 0 359.422 2.114 1 0 biogenic,in-vitro FEAFRO CN(C)C(=O)C[S@](=O)C[C@H]1C[N@H+](C)CC[C@@H]1c1ccc(Cl)cc1 ZINC000013584880 220076834 /nfs/dbraw/zinc/07/68/34/220076834.db2.gz MHTHGYXELORNEW-SWHMAYCHSA-N 1 0 356.919 2.212 1 0 FEAFRO [NH3+][C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000013681950 220085155 /nfs/dbraw/zinc/08/51/55/220085155.db2.gz QSSWSEQPKCCATQ-VQTJNVASSA-N 1 0 370.474 2.049 1 0 in-vivo FEAFRO O[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1N1CCN(c2ccccc2)CC1 ZINC000038156634 136118623 /nfs/dbraw/zinc/11/86/23/136118623.db2.gz YQRZGAQHXYANNE-FCHUYYIVSA-N 1 0 351.494 2.444 1 0 FEAFRO Cc1c(OCc2cccnc2)ccc2c(N3CC[NH2+]CC3)cc(=O)oc12 ZINC000049942640 136123942 /nfs/dbraw/zinc/12/39/42/136123942.db2.gz DQYRZHIBHZNYMR-UHFFFAOYSA-N 1 0 351.406 2.485 1 0 FEAFRO CCC(=O)NC1CC[NH+](CCCN2C(=O)CCc3ccc(F)cc32)CC1 ZINC000064573967 136133261 /nfs/dbraw/zinc/13/32/61/136133261.db2.gz WPCKTNFWQWAXOM-UHFFFAOYSA-N 1 0 361.461 2.486 1 0 FEAFRO c1cnc(N[C@H]2CC[C@H](CC[NH+]3CCN(c4ncccn4)CC3)CC2)nc1 ZINC000100803080 222254488 /nfs/dbraw/zinc/25/44/88/222254488.db2.gz VFYMYMGVYBHBAW-HDICACEKSA-N 1 0 367.501 2.450 1 0 FEAFRO C[C@H](C(=O)[O-])[NH+]1CCC(Nc2nc(-c3ccc(C(N)=[NH2+])cc3)cs2)CC1 ZINC000013765811 220093075 /nfs/dbraw/zinc/09/30/75/220093075.db2.gz GKZGZOCUWIMUGH-LLVKDONJSA-N 1 0 373.482 2.444 1 0 FEAFRO Cn1cc(-c2cnn3c2nc([C@H]2CCC[NH2+]C2)c(-c2cccnc2)c3N)cn1 ZINC000060327545 221129447 /nfs/dbraw/zinc/12/94/47/221129447.db2.gz OLCVXDZESSBELS-AWEZNQCLSA-N 1 0 374.452 2.241 1 0 FEAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1OC[C@@H](C)OC ZINC000029337733 220602826 /nfs/dbraw/zinc/60/28/26/220602826.db2.gz NRFWWEJRUBOFAK-GFCCVEGCSA-N 1 0 357.882 2.408 1 0 FEAFRO Cn1nc2nc(N3CC[NH+](C)CC3)nc(-c3ccc(Cl)cc3)c2c1N ZINC000037358002 132941955 /nfs/dbraw/zinc/94/19/55/132941955.db2.gz XNWSKQIHTMCANU-UHFFFAOYSA-N 1 0 357.849 2.018 1 0 FEAFRO CC(C)S(=O)(=O)NC[C@H]1CC(c2ccc(N3CCCC3)cc2)=[NH+]O1 ZINC000103248005 222327461 /nfs/dbraw/zinc/32/74/61/222327461.db2.gz HDDVTEFQKYUVJK-MRXNPFEDSA-N 1 0 351.472 2.108 1 0 FEAFRO Cn1c[n+]([C@H](C(=O)c2ccccc2)c2ccccc2)c2nc(N)[nH]c(=O)c21 ZINC000103292807 222331816 /nfs/dbraw/zinc/33/18/16/222331816.db2.gz AZJHHXGWGOELDI-HNNXBMFYSA-O 1 0 360.397 2.016 1 0 FEAFRO Oc1ccc2c(c1)OC[C@@H]([NH+]1CCC(O)(Cc3ccccc3)CC1)[C@H]2O ZINC000013779260 220094448 /nfs/dbraw/zinc/09/44/48/220094448.db2.gz JQQWDYJWDCIVKQ-QUCCMNQESA-N 1 0 355.434 2.256 1 0 FEAFRO C[C@@H](NC(=O)C1([NH3+])CCN(c2ncnc3[nH]ccc32)CC1)c1ccccc1 ZINC000095580713 132215713 /nfs/dbraw/zinc/21/57/13/132215713.db2.gz YNLYLPHADLWJIV-CQSZACIVSA-N 1 0 364.453 2.133 1 0 FEAFRO Nc1nc2sccc2c(N2CC[NH+](CCOc3ccccc3)CC2)n1 ZINC000045393328 132951954 /nfs/dbraw/zinc/95/19/54/132951954.db2.gz RIFBABMLVJAMEE-UHFFFAOYSA-N 1 0 355.467 2.475 1 0 FEAFRO NC(=O)c1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CC[NH2+]CC2)c1 ZINC000058563970 136131957 /nfs/dbraw/zinc/13/19/57/136131957.db2.gz MTXHXAFTVABHOY-UHFFFAOYSA-N 1 0 374.448 2.396 1 0 FEAFRO Cc1c(C(=O)c2ccccc2)c(=O)n(C)n1C[C@H](O)C[NH+](C(C)C)C(C)C ZINC000013555940 220073398 /nfs/dbraw/zinc/07/33/98/220073398.db2.gz UYZSJNDVHQWHHN-GOSISDBHSA-N 1 0 373.497 2.206 1 0 FEAFRO Cc1c(C(=O)c2ccccc2)c(=O)n(C)n1C[C@@H](O)C[NH+](C(C)C)C(C)C ZINC000013555941 220073977 /nfs/dbraw/zinc/07/39/77/220073977.db2.gz UYZSJNDVHQWHHN-SFHVURJKSA-N 1 0 373.497 2.206 1 0 FEAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(N)cc1O[C@H](C)[C@H](C)O ZINC000013885312 220098183 /nfs/dbraw/zinc/09/81/83/220098183.db2.gz NDZDJUSQBJHCBF-NWDGAFQWSA-N 1 0 357.882 2.142 1 0 FEAFRO OC(c1cccnc1)(c1cccnc1)[C@H](c1ccccc1)N1CC[NH2+]CC1 ZINC000049066559 221018199 /nfs/dbraw/zinc/01/81/99/221018199.db2.gz DDCLWOGSNNHDJS-NRFANRHFSA-N 1 0 360.461 2.359 1 0 FEAFRO C[C@H](Nc1nc2cc[nH]c(=O)c2cc1C(=O)NCC[NH+](C)C)C(C)(C)C ZINC000064549580 221147773 /nfs/dbraw/zinc/14/77/73/221147773.db2.gz HMPHOYHOCDWJJO-LBPRGKRZSA-N 1 0 359.474 2.061 1 0 FEAFRO Cc1nc2c(nc(-c3ccccc3)n2CC[NH+](C)C)c(N2CCOCC2)n1 ZINC000007991815 132842373 /nfs/dbraw/zinc/84/23/73/132842373.db2.gz BHICWTKRAIUMFK-UHFFFAOYSA-N 1 0 366.469 2.200 1 0 FEAFRO O[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1N1CCN(c2ccccc2)CC1 ZINC000058558562 136131964 /nfs/dbraw/zinc/13/19/64/136131964.db2.gz YQRZGAQHXYANNE-VXKWHMMOSA-N 1 0 351.494 2.444 1 0 FEAFRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O ZINC000102438341 222297277 /nfs/dbraw/zinc/29/72/77/222297277.db2.gz MOCSHRYIFPSNFO-HNNXBMFYSA-N 1 0 372.469 2.093 3 0 FEAFRO COc1ccc2c(c1)[C@@]13CC[N@H+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 ZINC000004805016 560200154 /nfs/dbraw/zinc/20/01/54/560200154.db2.gz ZTHVHELPCLGXHF-JPPAUQSISA-N 1 0 364.445 2.101 1 0 biogenic,in-vitro FEAFRO COc1cccc2c1C[C@@H]([NH2+]CCN1C(=O)c3ccccc3C1=O)CC2 ZINC000028763968 220583933 /nfs/dbraw/zinc/58/39/33/220583933.db2.gz DSXIDARBTUCXGN-HNNXBMFYSA-N 1 0 350.418 2.438 1 0 FEAFRO c1cc2c(nccc2-c2cnc(N3CCCC3)c(N3CCC[NH2+]CC3)n2)[nH]1 ZINC000045365272 220970198 /nfs/dbraw/zinc/97/01/98/220970198.db2.gz XQDLITNOVPCUMD-UHFFFAOYSA-N 1 0 363.469 2.420 1 0 FEAFRO C[NH+](C)CC[C@H](c1ccc(Cl)c(Cl)c1)n1nnc(-n2nccn2)n1 ZINC000064379314 221146839 /nfs/dbraw/zinc/14/68/39/221146839.db2.gz QKJHAKPYTLBQLZ-CYBMUJFWSA-N 1 0 367.244 2.102 1 0 FEAFRO CCOc1ccc(-n2nc3c(c2C)c(C)nnc3N2CC[C@H]([NH3+])C2)cc1 ZINC000072112719 221406989 /nfs/dbraw/zinc/40/69/89/221406989.db2.gz OCXSSYNPSCOWLL-AWEZNQCLSA-N 1 0 352.442 2.368 1 0 FEAFRO CCCc1ccc2c(c1)C(=O)c1ccc(C3=[NH+]CCN3)cc1S2(=O)=O ZINC000013755806 220093895 /nfs/dbraw/zinc/09/38/95/220093895.db2.gz GRERSVRMXZWGJH-UHFFFAOYSA-N 1 0 354.431 2.366 1 0 FEAFRO CC(C)[C@H](NC(=O)[C@H](C)[NH3+])c1nc(C(=O)NCc2ccccc2)cs1 ZINC000066075466 221239625 /nfs/dbraw/zinc/23/96/25/221239625.db2.gz RRRIFLBXNFCFQM-WFASDCNBSA-N 1 0 360.483 2.234 1 0 FEAFRO Cc1oc2c(c1C(=O)NCCC[NH+]1CCC(C)CC1)C1=NCCN1C=N2 ZINC000100696001 222249024 /nfs/dbraw/zinc/24/90/24/222249024.db2.gz JHGNOEYNWYEQJF-UHFFFAOYSA-N 1 0 357.458 2.175 1 0 FEAFRO CC[NH2+]C[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O ZINC000049034992 221017981 /nfs/dbraw/zinc/01/79/81/221017981.db2.gz VGSAURUBNJSRDU-INIZCTEOSA-N 1 0 361.467 2.250 1 0 FEAFRO C[C@H]([NH3+])CNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn32)cc1 ZINC000062225204 221139052 /nfs/dbraw/zinc/13/90/52/221139052.db2.gz RQZWXMOPEGDGAD-ZDUSSCGKSA-N 1 0 364.453 2.295 1 0 FEAFRO CC(C)C[C@H]([NH3+])c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1 ZINC000061898148 221135980 /nfs/dbraw/zinc/13/59/80/221135980.db2.gz DNOYHTNTWQRREW-ZDUSSCGKSA-N 1 0 363.487 2.440 3 0 FEAFRO O=S(=O)(c1cccc(F)c1)n1cc2c3c1cccc3N1CC[NH2+]C[C@H]1C2 ZINC000118362046 132248078 /nfs/dbraw/zinc/24/80/78/132248078.db2.gz FRDVOZMDNOYFJK-OAHLLOKOSA-N 1 0 371.437 2.352 1 0 FEAFRO Cc1ccc(S(=O)(=O)c2n[nH]c3cc(N4CC[NH2+]CC4)ccc32)cc1 ZINC000064436544 136133147 /nfs/dbraw/zinc/13/31/47/136133147.db2.gz HACUZCXCVMCHQD-UHFFFAOYSA-N 1 0 356.451 2.114 1 0 in-vivo FEAFRO