smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+](Cc1ccc(F)cc1)C[C@]1(O)CCCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000257320063 206177755 /nfs/dbraw/zinc/17/77/55/206177755.db2.gz VVEHBDKCURDSFH-NRFANRHFSA-N 2 1 377.504 2.001 40 0 GEABMP C[NH+](C)C1CCN(C(=O)C2=NO[C@]3(CC[N@H+](Cc4cccc(F)c4)C3)C2)CC1 ZINC000096225676 570220567 /nfs/dbraw/zinc/22/05/67/570220567.db2.gz MOJIODRLEIXFPX-OAQYLSRUSA-N 2 1 388.487 2.099 40 0 GEABMP C[NH+](C)C1CCN(C(=O)C2=NO[C@]3(CC[N@@H+](Cc4cccc(F)c4)C3)C2)CC1 ZINC000096225676 570220570 /nfs/dbraw/zinc/22/05/70/570220570.db2.gz MOJIODRLEIXFPX-OAQYLSRUSA-N 2 1 388.487 2.099 40 0 GEABMP COc1ccc2c(C[N@H+]3CCC[C@@H](c4nnc5n4CC[NH2+]CC5)C3)cn(C)c2c1 ZINC000019709297 571033604 /nfs/dbraw/zinc/03/36/04/571033604.db2.gz VYXDHFCYIITQRN-MRXNPFEDSA-N 2 1 394.523 2.304 40 0 GEABMP Cn1cccc1C[NH+]1CCC2(CC1)C[N@@H+](C)C[C@@H](C(=O)NCc1ccccc1)O2 ZINC000306137411 206203332 /nfs/dbraw/zinc/20/33/32/206203332.db2.gz QVQJDIIPGYUCJX-NRFANRHFSA-N 2 1 396.535 2.007 40 0 GEABMP [NH3+]Cc1cn(-c2ccccc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1 ZINC000257212264 206160057 /nfs/dbraw/zinc/16/00/57/206160057.db2.gz CCOWGTNTCRYPOO-UHFFFAOYSA-N 2 1 375.476 2.289 40 0 GEABMP COc1ccc(OC)c(C[N@H+]2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019551423 571001000 /nfs/dbraw/zinc/00/10/00/571001000.db2.gz LJEQIUKSHXBMGX-HNNXBMFYSA-N 2 1 381.480 2.397 40 0 GEABMP CCN1CC[C@@]2(C[N@@H+](CCOC)CC23CC[NH+](Cc2ccc(C)o2)CC3)C1=O ZINC000096036425 571096644 /nfs/dbraw/zinc/09/66/44/571096644.db2.gz ZURRFXYWDINYJJ-JOCHJYFZSA-N 2 1 389.540 2.371 40 0 GEABMP Cc1[nH+]ccn1[C@@H]1CCC[C@@H](NC(=O)c2cccc(OCC[NH+](C)C)c2)[C@H]1O ZINC000257287022 206173168 /nfs/dbraw/zinc/17/31/68/206173168.db2.gz PODNEKGFGLWCDZ-VAMGGRTRSA-N 2 1 386.496 2.016 40 0 GEABMP C[N@@H+](Cc1ccc(F)cc1)C[C@@]1(O)CCCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000257320064 206177913 /nfs/dbraw/zinc/17/79/13/206177913.db2.gz VVEHBDKCURDSFH-OAQYLSRUSA-N 2 1 377.504 2.001 40 0 GEABMP CC(C)C[N@H+]1CC[C@@H]2Oc3ccccc3S(=O)(=O)N(CC[NH+](C)C)[C@H]2CC1 ZINC000096145923 570213843 /nfs/dbraw/zinc/21/38/43/570213843.db2.gz PRFZFDHMFJGTCF-ROUUACIJSA-N 2 1 395.569 2.120 40 0 GEABMP O=C1CCCN1c1ccc(C[N@@H+]2CCc3nnc([C@@H]4CCCC[NH2+]4)n3CC2)cc1 ZINC000072372822 205337320 /nfs/dbraw/zinc/33/73/20/205337320.db2.gz ACMLJYFZLOKSRZ-IBGZPJMESA-N 2 1 394.523 2.278 40 0 GEABMP C[C@@H]1CCCC[N@H+]1CC(=O)N1CC[C@H](c2nn(CC[NH+](C)C)c3ncccc23)C1 ZINC000072397285 205343358 /nfs/dbraw/zinc/34/33/58/205343358.db2.gz ZCPZZEOIBNZWNB-MSOLQXFVSA-N 2 1 398.555 2.183 40 0 GEABMP CCc1[nH+]ccn1CC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)C[N@@H+]2C ZINC000257306259 206177193 /nfs/dbraw/zinc/17/71/93/206177193.db2.gz STMPNBQIIAXNAX-VAMGGRTRSA-N 2 1 382.508 2.400 40 0 GEABMP CCc1[nH+]ccn1CC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)C[N@H+]2C ZINC000257306259 206177198 /nfs/dbraw/zinc/17/71/98/206177198.db2.gz STMPNBQIIAXNAX-VAMGGRTRSA-N 2 1 382.508 2.400 40 0 GEABMP C[NH+](C)CCOc1ccccc1C[N@H+]1CC[C@@H](c2nnc(-c3cnccn3)o2)C1 ZINC000019583011 571014296 /nfs/dbraw/zinc/01/42/96/571014296.db2.gz PHMSCAHQIIFZQL-QGZVFWFLSA-N 2 1 394.479 2.457 40 0 GEABMP COc1cc(C[N@H+]2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)cc(OC)c1 ZINC000019595076 571021013 /nfs/dbraw/zinc/02/10/13/571021013.db2.gz ONJNTSDCHVOELZ-INIZCTEOSA-N 2 1 381.480 2.397 40 0 GEABMP CCC[N@H+]1CCC[C@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699947 571031066 /nfs/dbraw/zinc/03/10/66/571031066.db2.gz HWVYKHFVBSKKGX-FQEVSTJZSA-N 2 1 398.551 2.490 40 0 GEABMP C[C@H]1CCCC[N@H+]1CC(=O)N1CC[C@H](c2nn(CC[NH+](C)C)c3ncccc23)C1 ZINC000072397286 205342897 /nfs/dbraw/zinc/34/28/97/205342897.db2.gz ZCPZZEOIBNZWNB-ROUUACIJSA-N 2 1 398.555 2.183 40 0 GEABMP C[C@]1(C(=O)NCCO)CCC[N@H+]1Cc1cccc(OCC[NH+]2CCCCC2)c1 ZINC000585272876 570241587 /nfs/dbraw/zinc/24/15/87/570241587.db2.gz NGXUHXQUSYFBCQ-JOCHJYFZSA-N 2 1 389.540 2.014 40 0 GEABMP CCN1CC[C@]2(C[N@@H+](CCOC)CC23CC[NH+](Cc2ccc(C)o2)CC3)C1=O ZINC000096036424 571096602 /nfs/dbraw/zinc/09/66/02/571096602.db2.gz ZURRFXYWDINYJJ-QFIPXVFZSA-N 2 1 389.540 2.371 40 0 GEABMP C[N@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000019080877 207103306 /nfs/dbraw/zinc/10/33/06/207103306.db2.gz MWJCOWSSZNIXAA-MAUKXSAKSA-N 2 1 390.503 2.060 40 0 GEABMP C[NH+](C)C1CCN(C(=O)C2=NO[C@@]3(CC[N@H+](Cc4cccc(F)c4)C3)C2)CC1 ZINC000096225677 208288801 /nfs/dbraw/zinc/28/88/01/208288801.db2.gz MOJIODRLEIXFPX-NRFANRHFSA-N 2 1 388.487 2.099 40 0 GEABMP C[NH+](C)C1CCN(C(=O)C2=NO[C@@]3(CC[N@@H+](Cc4cccc(F)c4)C3)C2)CC1 ZINC000096225677 208288807 /nfs/dbraw/zinc/28/88/07/208288807.db2.gz MOJIODRLEIXFPX-NRFANRHFSA-N 2 1 388.487 2.099 40 0 GEABMP COCC[N@H+]1C[C@@H](COC)C2(C1)CC[NH+](Cc1ccc3c(c1)OCO3)CC2 ZINC000247846909 209027528 /nfs/dbraw/zinc/02/75/28/209027528.db2.gz NCYACKIOOXCDRJ-SFHVURJKSA-N 2 1 376.497 2.222 40 0 GEABMP C[NH+](C)CCOc1ccc(C[N@@H+]2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)cc1 ZINC000585272268 570242506 /nfs/dbraw/zinc/24/25/06/570242506.db2.gz JTTWAYZUGSJPBB-HXUWFJFHSA-N 2 1 397.510 2.295 40 0 GEABMP C[NH+](C)CCOc1ccc(C[N@H+]2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)cc1 ZINC000585272268 570242512 /nfs/dbraw/zinc/24/25/12/570242512.db2.gz JTTWAYZUGSJPBB-HXUWFJFHSA-N 2 1 397.510 2.295 40 0 GEABMP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000019658063 207146047 /nfs/dbraw/zinc/14/60/47/207146047.db2.gz WLOSGNSKHCDRRC-LJQANCHMSA-N 2 1 399.514 2.391 40 0 GEABMP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000019658063 207146051 /nfs/dbraw/zinc/14/60/51/207146051.db2.gz WLOSGNSKHCDRRC-LJQANCHMSA-N 2 1 399.514 2.391 40 0 GEABMP C[NH+](C)CCNC(=O)c1ccc2nnc([C@H]3CC[N@@H+](Cc4ccccc4)C3)n2c1 ZINC000096156145 208278105 /nfs/dbraw/zinc/27/81/05/208278105.db2.gz DWKNCPKBIYYMIN-SFHVURJKSA-N 2 1 392.507 2.010 40 0 GEABMP O=C1NCC[C@@]12C[N@@H+](Cc1cccnc1)CC21CC[NH+](Cc2ccoc2)CC1 ZINC000096036340 208252328 /nfs/dbraw/zinc/25/23/28/208252328.db2.gz FKUJLIIEHBXJCG-JOCHJYFZSA-N 2 1 380.492 2.279 40 0 GEABMP CCN1CC[C@@]2(C[N@@H+](CCOC)CC23CC[NH+](Cc2ccoc2)CC3)C1=O ZINC000096036419 208253802 /nfs/dbraw/zinc/25/38/02/208253802.db2.gz CGEWEOKVUDGILI-OAQYLSRUSA-N 2 1 375.513 2.062 40 0 GEABMP C[N@H+]1CCCN(C(=O)c2ccc3ccc(N4CC[NH+](CC5CC5)CC4)n3c2)CC1 ZINC000096155927 208279347 /nfs/dbraw/zinc/27/93/47/208279347.db2.gz GOOZORCLZBJEOX-UHFFFAOYSA-N 2 1 395.551 2.249 40 0 GEABMP Cn1cccc1C[NH+]1CCC2(CC1)C[N@@H+](C)C[C@H](C(=O)NCc1ccccc1)O2 ZINC000306137412 209104500 /nfs/dbraw/zinc/10/45/00/209104500.db2.gz QVQJDIIPGYUCJX-OAQYLSRUSA-N 2 1 396.535 2.007 40 0 GEABMP C[NH+](C)CCOc1ccc(C[N@H+]2CC[C@@H](c3nnc(-c4cnccn4)o3)C2)cc1 ZINC000019582983 207139372 /nfs/dbraw/zinc/13/93/72/207139372.db2.gz XSWZBFAOBYXBKS-QGZVFWFLSA-N 2 1 394.479 2.457 40 0 GEABMP COCC[N@H+]1C[C@H](COCC2CC2)C2(C1)CC[NH+](Cc1cnn(C)c1)CC2 ZINC000585104000 570929693 /nfs/dbraw/zinc/92/96/93/570929693.db2.gz VDVQMQUKKPXOJM-HXUWFJFHSA-N 2 1 376.545 2.007 40 0 GEABMP COc1ccc2[nH]cc([C@H](O)C[NH+]3CCC(O)(Cn4cc[nH+]c4C)CC3)c2c1 ZINC000019287931 207112533 /nfs/dbraw/zinc/11/25/33/207112533.db2.gz YOMMAJNKDCDYBE-HXUWFJFHSA-N 2 1 384.480 2.242 40 0 GEABMP O=C(NCCC[NH+]1CCOCC1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000030944485 207377071 /nfs/dbraw/zinc/37/70/71/207377071.db2.gz BHYNQDRLIAMCBJ-SFHVURJKSA-N 2 1 379.932 2.391 40 0 GEABMP O=C(NCCC[NH+]1CCOCC1)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030944485 207377077 /nfs/dbraw/zinc/37/70/77/207377077.db2.gz BHYNQDRLIAMCBJ-SFHVURJKSA-N 2 1 379.932 2.391 40 0 GEABMP CCOC(=O)[C@@]12CN(CC[NH+](C)C)C[C@@H]1C[N@@H+](Cc1ccc(F)cc1)CCC2 ZINC000096055939 208257384 /nfs/dbraw/zinc/25/73/84/208257384.db2.gz POPBYOXPBWOFBW-UGKGYDQZSA-N 2 1 391.531 2.464 40 0 GEABMP Cn1cc(C[NH2+][C@H]2CCc3nc(N4CC[NH+](C)CC4)ncc3C2)c2ccccc21 ZINC000306137461 209104230 /nfs/dbraw/zinc/10/42/30/209104230.db2.gz QXCYRQVPCOUFPR-IBGZPJMESA-N 2 1 390.535 2.367 40 0 GEABMP C[NH2+]CCOc1cccc(C(=O)N(C)[C@@H]2CCC[C@@H](n3cc[nH+]c3C)[C@@H]2O)c1 ZINC000257317783 209075190 /nfs/dbraw/zinc/07/51/90/209075190.db2.gz VLCWOSVQABSLMP-VAMGGRTRSA-N 2 1 386.496 2.016 40 0 GEABMP COc1ccc(OC)c(C[N@H+]2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)c1 ZINC000019551421 207132887 /nfs/dbraw/zinc/13/28/87/207132887.db2.gz LJEQIUKSHXBMGX-OAHLLOKOSA-N 2 1 381.480 2.397 40 0 GEABMP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+](CC(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000019656778 207145039 /nfs/dbraw/zinc/14/50/39/207145039.db2.gz KJGPRSQWVDMBFM-LJQANCHMSA-N 2 1 399.514 2.391 40 0 GEABMP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+](CC(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000019656778 207145044 /nfs/dbraw/zinc/14/50/44/207145044.db2.gz KJGPRSQWVDMBFM-LJQANCHMSA-N 2 1 399.514 2.391 40 0 GEABMP COc1ccc2c(C[N@H+]3CCC[C@H](c4nnc5n4CC[NH2+]CC5)C3)cn(C)c2c1 ZINC000019709298 207151046 /nfs/dbraw/zinc/15/10/46/207151046.db2.gz VYXDHFCYIITQRN-INIZCTEOSA-N 2 1 394.523 2.304 40 0 GEABMP O=C1CCCN1c1ccc(C[N@@H+]2CCc3nnc([C@H]4CCCC[NH2+]4)n3CC2)cc1 ZINC000072372823 208005332 /nfs/dbraw/zinc/00/53/32/208005332.db2.gz ACMLJYFZLOKSRZ-LJQANCHMSA-N 2 1 394.523 2.278 40 0 GEABMP CCOC(=O)[C@@]12C[N@H+](CCOC)C[C@@H]1C[NH+](Cc1ccc(OC)cc1)CCC2 ZINC000096055964 208257882 /nfs/dbraw/zinc/25/78/82/208257882.db2.gz RTBQKTHYBIKOIB-UGKGYDQZSA-N 2 1 390.524 2.419 40 0 GEABMP CCOC(=O)[C@@]12C[N@@H+](CCOC)C[C@@H]1C[NH+](Cc1ccc(OC)cc1)CCC2 ZINC000096055964 208257887 /nfs/dbraw/zinc/25/78/87/208257887.db2.gz RTBQKTHYBIKOIB-UGKGYDQZSA-N 2 1 390.524 2.419 40 0 GEABMP CCOC(=O)[C@@]12C[NH+](CCOC)C[C@@H]1C[N@H+](Cc1ccc(OC)cc1)CCC2 ZINC000096055964 208257891 /nfs/dbraw/zinc/25/78/91/208257891.db2.gz RTBQKTHYBIKOIB-UGKGYDQZSA-N 2 1 390.524 2.419 40 0 GEABMP CCOC(=O)[C@@]12C[NH+](CCOC)C[C@@H]1C[N@@H+](Cc1ccc(OC)cc1)CCC2 ZINC000096055964 208257896 /nfs/dbraw/zinc/25/78/96/208257896.db2.gz RTBQKTHYBIKOIB-UGKGYDQZSA-N 2 1 390.524 2.419 40 0 GEABMP COC[C@H](C)NC(=O)C[NH+]1CCC(c2cc(Nc3cnccn3)cc(C)[nH+]2)CC1 ZINC000257338323 209078281 /nfs/dbraw/zinc/07/82/81/209078281.db2.gz YWXGBQZHJFOJHV-INIZCTEOSA-N 2 1 398.511 2.254 40 0 GEABMP COc1cccc(OC)c1C[N@H+]1CC[C@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019566999 207135709 /nfs/dbraw/zinc/13/57/09/207135709.db2.gz IFNVNZVWBYJANG-HNNXBMFYSA-N 2 1 381.480 2.397 40 0 GEABMP COc1cccc(C[N@H+]2CC[C@H](c3nn(CC[NH3+])c4ncccc34)C2)c1OC ZINC000019567608 207136596 /nfs/dbraw/zinc/13/65/96/207136596.db2.gz HBRVXJXWCHKKBZ-HNNXBMFYSA-N 2 1 381.480 2.397 40 0 GEABMP C[NH+](C)Cc1cccc(-c2cccnc2C(=O)NCCC[NH+]2CCOCC2)c1 ZINC000257217096 209057661 /nfs/dbraw/zinc/05/76/61/209057661.db2.gz CXLDPFJOSBTOHT-UHFFFAOYSA-N 2 1 382.508 2.262 40 0 GEABMP C[NH+]1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(-c3ccccc3)on2)CC1 ZINC000020504008 560093757 /nfs/dbraw/zinc/09/37/57/560093757.db2.gz MSQBSCJYDOTBEL-OALUTQOASA-N 2 1 382.508 2.274 40 0 biogenic,in-vitro GEABMP Cc1[nH+]c2cc3c(cc2n1CC(=O)NC(C)(C)C[NH+]1CCCCC1)OCCO3 ZINC000019718227 207155430 /nfs/dbraw/zinc/15/54/30/207155430.db2.gz NXQDLNNIMIQDKO-UHFFFAOYSA-N 2 1 386.496 2.497 40 0 GEABMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000030944483 207377733 /nfs/dbraw/zinc/37/77/33/207377733.db2.gz BHYNQDRLIAMCBJ-GOSISDBHSA-N 2 1 379.932 2.391 40 0 GEABMP O=C(NCCC[NH+]1CCOCC1)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000030944483 207377739 /nfs/dbraw/zinc/37/77/39/207377739.db2.gz BHYNQDRLIAMCBJ-GOSISDBHSA-N 2 1 379.932 2.391 40 0 GEABMP C[NH+](C)CCOc1ccc(C[N@@H+]2CC[C@](O)(CN3CCC(F)(F)CC3)C2)cc1 ZINC000585272259 570242584 /nfs/dbraw/zinc/24/25/84/570242584.db2.gz JTTWAYZUGSJPBB-FQEVSTJZSA-N 2 1 397.510 2.295 40 0 GEABMP C[NH+](C)CCOc1ccc(C[N@H+]2CC[C@](O)(CN3CCC(F)(F)CC3)C2)cc1 ZINC000585272259 570242585 /nfs/dbraw/zinc/24/25/85/570242585.db2.gz JTTWAYZUGSJPBB-FQEVSTJZSA-N 2 1 397.510 2.295 40 0 GEABMP COCC[N@H+]1C[C@@H](COCC2CC2)C2(C1)CC[NH+](Cc1cnn(C)c1)CC2 ZINC000585103992 570929727 /nfs/dbraw/zinc/92/97/27/570929727.db2.gz VDVQMQUKKPXOJM-FQEVSTJZSA-N 2 1 376.545 2.007 40 0 GEABMP C[NH+](C)CCOc1ccc(C[N@H+]2CC[C@H](c3nnc(-c4cnccn4)o3)C2)cc1 ZINC000019582986 207139907 /nfs/dbraw/zinc/13/99/07/207139907.db2.gz XSWZBFAOBYXBKS-KRWDZBQOSA-N 2 1 394.479 2.457 40 0 GEABMP C[NH+](C)CCNC(=O)c1ccc2nnc([C@@H]3CC[N@@H+](Cc4ccccc4)C3)n2c1 ZINC000096156144 208279437 /nfs/dbraw/zinc/27/94/37/208279437.db2.gz DWKNCPKBIYYMIN-GOSISDBHSA-N 2 1 392.507 2.010 40 0 GEABMP C[NH+](C)C1CCN(C(=O)C2=NO[C@@]3(CC[N@@H+](CCc4ccccc4)C3)C2)CC1 ZINC000096225681 208288710 /nfs/dbraw/zinc/28/87/10/208288710.db2.gz KUIJHTPGELAZJZ-QFIPXVFZSA-N 2 1 384.524 2.003 40 0 GEABMP C[NH+](C)C1CCN(C(=O)C2=NO[C@]3(CC[N@@H+](CCc4ccccc4)C3)C2)CC1 ZINC000096225680 208289143 /nfs/dbraw/zinc/28/91/43/208289143.db2.gz KUIJHTPGELAZJZ-JOCHJYFZSA-N 2 1 384.524 2.003 40 0 GEABMP O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCOCC1)Nc1ccc(F)cc1F ZINC000095252491 209005075 /nfs/dbraw/zinc/00/50/75/209005075.db2.gz OMBWYWYISNHSHM-YQQAZPJKSA-N 2 1 394.466 2.129 40 0 biogenic,in-vitro GEABMP COC[C@@H](C)NC(=O)C[NH+]1CCC(c2cc(Nc3cnccn3)cc(C)[nH+]2)CC1 ZINC000257338324 209078250 /nfs/dbraw/zinc/07/82/50/209078250.db2.gz YWXGBQZHJFOJHV-MRXNPFEDSA-N 2 1 398.511 2.254 40 0 GEABMP Cc1cc(C)cc(C[N@H+]2CC[C@]3(CC(C(=O)NCC[NH+]4CCCC4)=NO3)C2)c1 ZINC000096225572 211319926 /nfs/dbraw/zinc/31/99/26/211319926.db2.gz SYJQCWIUOYXPRI-QFIPXVFZSA-N 2 1 384.524 2.236 40 0 GEABMP Cc1cccn2c(=O)c(/C=C/C3=CC[N@H+](C)CC3)c(N3CC[NH+](C)CC3)nc12 ZINC000072346473 136168774 /nfs/dbraw/zinc/16/87/74/136168774.db2.gz YCXYIUAURSZJDL-VOTSOKGWSA-N 2 1 379.508 2.030 40 0 GEABMP Cc1cccn2c(=O)c(/C=C/C3=CC[N@@H+](C)CC3)c(N3CC[NH+](C)CC3)nc12 ZINC000072346473 136168775 /nfs/dbraw/zinc/16/87/75/136168775.db2.gz YCXYIUAURSZJDL-VOTSOKGWSA-N 2 1 379.508 2.030 40 0 GEABMP Cc1[nH+]ccn1[C@@H]1CCC[C@@H](NC(=O)c2ccc(OCC[NH+](C)C)cc2)[C@H]1O ZINC000257282646 212015496 /nfs/dbraw/zinc/01/54/96/212015496.db2.gz OUQBZXFTIIVMMV-VAMGGRTRSA-N 2 1 386.496 2.016 40 0 GEABMP CC(C)[NH+]1CCC(c2ccnc3c(C(=O)N4CCC[N@@H+](C)CC4)ncn32)CC1 ZINC000096155672 211313195 /nfs/dbraw/zinc/31/31/95/211313195.db2.gz LWFPNZNEOMNWDZ-UHFFFAOYSA-N 2 1 384.528 2.095 40 0 GEABMP CCOC(=O)[C@@]12CN(CC[NH+](C)C)C[C@@H]1C[N@@H+](Cc1ccsc1)CCC2 ZINC000096055935 211299386 /nfs/dbraw/zinc/29/93/86/211299386.db2.gz AWJFKFJZUZSBFE-ICSRJNTNSA-N 2 1 379.570 2.387 40 0 GEABMP Cc1ccc(C[NH+]2CCC[C@]3(C(=O)N(C)C)C[N@H+](Cc4cnn(C)c4)C[C@@H]3C2)o1 ZINC000096056137 211298958 /nfs/dbraw/zinc/29/89/58/211298958.db2.gz ZFKZWVHJBFWTNR-UGKGYDQZSA-N 2 1 399.539 2.124 40 0 GEABMP Cc1ccc(C[NH+]2CCC[C@]3(C(=O)N(C)C)C[N@@H+](Cc4cnn(C)c4)C[C@@H]3C2)o1 ZINC000096056137 211298961 /nfs/dbraw/zinc/29/89/61/211298961.db2.gz ZFKZWVHJBFWTNR-UGKGYDQZSA-N 2 1 399.539 2.124 40 0 GEABMP Cc1ccc(C[N@@H+]2CCC[C@]3(C(=O)N(C)C)C[NH+](Cc4cnn(C)c4)C[C@@H]3C2)o1 ZINC000096056137 211298965 /nfs/dbraw/zinc/29/89/65/211298965.db2.gz ZFKZWVHJBFWTNR-UGKGYDQZSA-N 2 1 399.539 2.124 40 0 GEABMP Cc1ccc(C[N@H+]2CCC[C@]3(C(=O)N(C)C)C[NH+](Cc4cnn(C)c4)C[C@@H]3C2)o1 ZINC000096056137 211298970 /nfs/dbraw/zinc/29/89/70/211298970.db2.gz ZFKZWVHJBFWTNR-UGKGYDQZSA-N 2 1 399.539 2.124 40 0 GEABMP CC[N@H+]1CCC[C@@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699974 210282628 /nfs/dbraw/zinc/28/26/28/210282628.db2.gz LQYQLCLMLUHWQB-LJQANCHMSA-N 2 1 384.524 2.100 40 0 GEABMP C[NH+](C)CC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](CC2CCCCC2)C1 ZINC000004236223 560197625 /nfs/dbraw/zinc/19/76/25/560197625.db2.gz FSMJYSQZZCEKTL-ZWKOTPCHSA-N 2 1 386.540 2.348 40 0 biogenic,in-vitro GEABMP C[NH+](C)CC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@H+](CC2CCCCC2)C1 ZINC000004236223 560197626 /nfs/dbraw/zinc/19/76/26/560197626.db2.gz FSMJYSQZZCEKTL-ZWKOTPCHSA-N 2 1 386.540 2.348 40 0 biogenic,in-vitro GEABMP COc1cccc(C[N@H+]2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)c1OC ZINC000019567605 210264988 /nfs/dbraw/zinc/26/49/88/210264988.db2.gz HBRVXJXWCHKKBZ-OAHLLOKOSA-N 2 1 381.480 2.397 40 0 GEABMP C[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CC[NH+](CC1CCOCC1)CC3 ZINC000096062590 211298752 /nfs/dbraw/zinc/29/87/52/211298752.db2.gz KZXOCORFXDJFMJ-NZQKXSOJSA-N 2 1 389.584 2.459 40 0 GEABMP COCc1ccc(OC)c(C[N@@H+]2CCc3nnc([C@H]4CCCC[NH2+]4)n3CC2)c1 ZINC000072372815 211102396 /nfs/dbraw/zinc/10/23/96/211102396.db2.gz CTHXLAFCTXHYBN-GOSISDBHSA-N 2 1 385.512 2.306 40 0 GEABMP CC(C)[NH+]1CCN(c2ccc3ccc(C(=O)N4CCC[N@@H+](C)CC4)cn32)CC1 ZINC000096156092 211313694 /nfs/dbraw/zinc/31/36/94/211313694.db2.gz YPTPEOHIGZZSHM-UHFFFAOYSA-N 2 1 383.540 2.247 40 0 GEABMP C[NH+]1CCC([NH2+]C[C@H]2O[C@H](Cc3cc(-c4ccccc4)on3)CC[C@@H]2O)CC1 ZINC000077262884 560046536 /nfs/dbraw/zinc/04/65/36/560046536.db2.gz LVPLJXOBCVXANF-JAXLGGSGSA-N 2 1 385.508 2.476 40 0 biogenic,in-vitro GEABMP O=C(C[NH+]1CCCCCC1)NCC[NH+]1CCC(O)(c2ccc(F)cc2)CC1 ZINC000012326169 570643323 /nfs/dbraw/zinc/64/33/23/570643323.db2.gz BZWJPIMBHQEQLT-UHFFFAOYSA-N 2 1 377.504 2.101 40 0 GEABMP COCC[N@H+]1C[C@H](COC)C2(C1)CC[NH+](Cc1ccc3c(c1)OCO3)CC2 ZINC000247846907 570716757 /nfs/dbraw/zinc/71/67/57/570716757.db2.gz NCYACKIOOXCDRJ-GOSISDBHSA-N 2 1 376.497 2.222 40 0 GEABMP Cc1[nH+]ccn1C[C@H]1CCC[N@H+](CC(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000019656780 210277707 /nfs/dbraw/zinc/27/77/07/210277707.db2.gz KJGPRSQWVDMBFM-IBGZPJMESA-N 2 1 399.514 2.391 40 0 GEABMP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+](CC(=O)N2CCN(c3ccccc3F)CC2)C1 ZINC000019656780 210277710 /nfs/dbraw/zinc/27/77/10/210277710.db2.gz KJGPRSQWVDMBFM-IBGZPJMESA-N 2 1 399.514 2.391 40 0 GEABMP CC(C)c1[nH+]ccn1CCC(=O)N1CCC(c2ncc3c(n2)CC[NH2+]C3)CC1 ZINC000019454453 210250148 /nfs/dbraw/zinc/25/01/48/210250148.db2.gz MMSHKEQWHWOADX-UHFFFAOYSA-N 2 1 382.512 2.239 40 0 GEABMP C[N@@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccco3)CC2)C1 ZINC000306143866 212055768 /nfs/dbraw/zinc/05/57/68/212055768.db2.gz YOSROQUFMNTSBU-GOSISDBHSA-N 2 1 389.521 2.323 40 0 GEABMP C[N@H+]1C[C@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccco3)CC2)C1 ZINC000306143866 212055772 /nfs/dbraw/zinc/05/57/72/212055772.db2.gz YOSROQUFMNTSBU-GOSISDBHSA-N 2 1 389.521 2.323 40 0 GEABMP Cn1cc(C[NH2+][C@@H]2CCc3nc(N4CC[NH+](C)CC4)ncc3C2)c2ccccc21 ZINC000306137462 212054060 /nfs/dbraw/zinc/05/40/60/212054060.db2.gz QXCYRQVPCOUFPR-LJQANCHMSA-N 2 1 390.535 2.367 40 0 GEABMP CCOC(=O)[C@@]12CN(CC[NH+](C)C)C[C@@H]1C[N@@H+](Cc1cccs1)CCC2 ZINC000096055933 211298648 /nfs/dbraw/zinc/29/86/48/211298648.db2.gz PFWALMDWUUXECK-PXNSSMCTSA-N 2 1 379.570 2.387 40 0 GEABMP CCC[N@H+]1CCC[C@@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699946 210282327 /nfs/dbraw/zinc/28/23/27/210282327.db2.gz HWVYKHFVBSKKGX-HXUWFJFHSA-N 2 1 398.551 2.490 40 0 GEABMP C[C@@]1(C(=O)NCCO)CCC[N@H+]1Cc1cccc(OCC[NH+]2CCCCC2)c1 ZINC000585272880 570241604 /nfs/dbraw/zinc/24/16/04/570241604.db2.gz NGXUHXQUSYFBCQ-QFIPXVFZSA-N 2 1 389.540 2.014 40 0 GEABMP C[N@H+]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000036734299 570568146 /nfs/dbraw/zinc/56/81/46/570568146.db2.gz MWJCOWSSZNIXAA-YJBOKZPZSA-N 2 1 390.503 2.060 40 0 GEABMP CCNC(=N)Nc1nc2cn(-c3ccccc3)cc2c(N2CCN(C)CC2)n1 ZINC000536554699 570465165 /nfs/dbraw/zinc/46/51/65/570465165.db2.gz FZTKVGHVOTYODY-UHFFFAOYSA-N 2 1 378.484 2.128 40 0 GEABMP O=C1NCC[C@]12C[N@@H+](Cc1cccnc1)CC21CC[NH+](Cc2ccoc2)CC1 ZINC000096036341 222373142 /nfs/dbraw/zinc/37/31/42/222373142.db2.gz FKUJLIIEHBXJCG-QFIPXVFZSA-N 2 1 380.492 2.279 40 0 GEABMP CC[NH+](CC)Cc1nc(C2(O)CC[NH+](C3CCN(C(C)=O)CC3)CC2)cs1 ZINC000225462562 560043364 /nfs/dbraw/zinc/04/33/64/560043364.db2.gz AMKZTQIXFDQPEX-UHFFFAOYSA-N 2 1 394.585 2.279 40 0 biogenic,in-vitro GEABMP C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000036734301 570568118 /nfs/dbraw/zinc/56/81/18/570568118.db2.gz MWJCOWSSZNIXAA-QAPCUYQASA-N 2 1 390.503 2.060 40 0 GEABMP CN(C)c1ncc(C[NH+]2CCC3(CC2)Nc2ccccc2C2=[NH+]CCCN23)cn1 ZINC000072342664 222231093 /nfs/dbraw/zinc/23/10/93/222231093.db2.gz HVPFVFPCQFDAQP-UHFFFAOYSA-N 2 1 391.523 2.413 40 0 GEABMP CCOC(=O)[C@@]12CN(CC[NH+](C)C)C[C@@H]1C[N@@H+](Cc1ccc(C)o1)CCC2 ZINC000096055937 222374888 /nfs/dbraw/zinc/37/48/88/222374888.db2.gz BVWBHCAHTUTMJL-RXVVDRJESA-N 2 1 377.529 2.227 40 0 GEABMP OC[C@@H]1[C@H](O)[C@@H](c2ccccc2)C[N@H+]1Cc1cccc(OCC[NH+]2CCCC2)c1 ZINC000585292562 570261828 /nfs/dbraw/zinc/26/18/28/570261828.db2.gz KNOFYCJHSLRMEB-WXFUMESZSA-N 2 1 396.531 2.482 40 0 GEABMP Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc([C@H]2CCC[NH2+]2)[nH+]1 ZINC000019698280 571030591 /nfs/dbraw/zinc/03/05/91/571030591.db2.gz CAYYPJFURDABAD-LJQANCHMSA-N 2 1 386.521 2.325 40 0 GEABMP CC[N@H+]1CCC[C@H](N2C(=O)NC3(CC[NH+](CCc4ccccc4)CC3)C2=O)C1 ZINC000019699975 571031035 /nfs/dbraw/zinc/03/10/35/571031035.db2.gz LQYQLCLMLUHWQB-IBGZPJMESA-N 2 1 384.524 2.100 40 0 GEABMP Cc1cc(C)cc(C[N@H+]2CC[C@@]3(CC(C(=O)NCC[NH+]4CCCC4)=NO3)C2)c1 ZINC000096225573 222399672 /nfs/dbraw/zinc/39/96/72/222399672.db2.gz SYJQCWIUOYXPRI-JOCHJYFZSA-N 2 1 384.524 2.236 40 0 GEABMP CC[N@H+]1C[C@H]2C3(CC[C@@]2(C(=O)N2CCCC2)C1)CC[NH+](Cc1cnn(C)c1)CC3 ZINC000097952837 570261514 /nfs/dbraw/zinc/26/15/14/570261514.db2.gz QVVGJRVCMQIZMD-NZQKXSOJSA-N 2 1 399.583 2.357 40 0 GEABMP CN1CC[NH+](CCCNC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)CC1 ZINC000044913708 570642740 /nfs/dbraw/zinc/64/27/40/570642740.db2.gz BDYKYNVLGLOOQI-UHFFFAOYSA-N 2 1 392.975 2.306 40 0 GEABMP Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(CC3CCC([NH3+])CC3)n2)n[nH]1 ZINC000257224612 570763654 /nfs/dbraw/zinc/76/36/54/570763654.db2.gz FCNXMJHCPYNTFA-UHFFFAOYSA-N 2 1 384.532 2.064 40 0 GEABMP CCCc1nc2ccccc2n1CC(=O)N[C@@H]1CC[C@@H](n2cc[nH+]c2C)[C@@H]1O ZINC000257322885 570781503 /nfs/dbraw/zinc/78/15/03/570781503.db2.gz WHUVIWPHHQONNS-HGHGUNKESA-N 2 1 381.480 2.375 40 0 GEABMP Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc([C@@H]2CCC[NH2+]2)[nH+]1 ZINC000019698279 571030664 /nfs/dbraw/zinc/03/06/64/571030664.db2.gz CAYYPJFURDABAD-IBGZPJMESA-N 2 1 386.521 2.325 40 0 GEABMP COCc1ccc(OC)c(C[N@@H+]2CCc3nnc([C@@H]4CCCC[NH2+]4)n3CC2)c1 ZINC000072372814 222242426 /nfs/dbraw/zinc/24/24/26/222242426.db2.gz CTHXLAFCTXHYBN-SFHVURJKSA-N 2 1 385.512 2.306 40 0 GEABMP C[N@@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccco3)CC2)C1 ZINC000306143867 570946246 /nfs/dbraw/zinc/94/62/46/570946246.db2.gz YOSROQUFMNTSBU-SFHVURJKSA-N 2 1 389.521 2.323 40 0 GEABMP C[N@H+]1C[C@@H](C(=O)NCc2cccs2)OC2(CC[NH+](Cc3ccco3)CC2)C1 ZINC000306143867 570946248 /nfs/dbraw/zinc/94/62/48/570946248.db2.gz YOSROQUFMNTSBU-SFHVURJKSA-N 2 1 389.521 2.323 40 0 GEABMP CCN1CC[C@]2(C[N@@H+](CCOC)CC23CC[NH+](Cc2ccoc2)CC3)C1=O ZINC000096036418 222373108 /nfs/dbraw/zinc/37/31/08/222373108.db2.gz CGEWEOKVUDGILI-NRFANRHFSA-N 2 1 375.513 2.062 40 0 GEABMP COc1ccc([C@H]2C[N@@H+](Cc3ccccc3)[C@@H]3CCN(C(=O)C[NH3+])C[C@@H]32)cc1 ZINC000585172763 570997746 /nfs/dbraw/zinc/99/77/46/570997746.db2.gz OZZOAATVONKMSA-YPAWHYETSA-N 2 1 379.504 2.470 40 0 GEABMP CN(Cc1cc(C2CC[NH2+]CC2)nn1C)C(=O)C[N@H+](C)Cc1ccc(F)cc1 ZINC000019710201 571034746 /nfs/dbraw/zinc/03/47/46/571034746.db2.gz SPRYCYURMOFVTA-UHFFFAOYSA-N 2 1 387.503 2.117 40 0 GEABMP CN(Cc1cc(C2CC[NH2+]CC2)nn1C)C(=O)C[N@@H+](C)Cc1ccc(F)cc1 ZINC000019710201 571034749 /nfs/dbraw/zinc/03/47/49/571034749.db2.gz SPRYCYURMOFVTA-UHFFFAOYSA-N 2 1 387.503 2.117 40 0 GEABMP C[N@H+]1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H]1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000019080879 221396579 /nfs/dbraw/zinc/39/65/79/221396579.db2.gz MWJCOWSSZNIXAA-CRAIPNDOSA-N 2 1 390.503 2.060 40 0 GEABMP C[NH2+]CCC[NH2+]Cc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1 ZINC000008550658 570770070 /nfs/dbraw/zinc/77/00/70/570770070.db2.gz CITFZLILZLAQJQ-UHFFFAOYSA-N 2 1 396.495 2.257 40 0 GEABMP Cn1cc(C[NH+]2CCC3(CC2)C[N@H+](C)Cc2nnc(-c4cccs4)n23)cn1 ZINC000306127315 570937358 /nfs/dbraw/zinc/93/73/58/570937358.db2.gz FVGXIUPNHMFPFJ-UHFFFAOYSA-N 2 1 383.525 2.177 40 0 GEABMP Cn1cc(C[NH+]2CCC3(CC2)C[N@@H+](C)Cc2nnc(-c4cccs4)n23)cn1 ZINC000306127315 570937360 /nfs/dbraw/zinc/93/73/60/570937360.db2.gz FVGXIUPNHMFPFJ-UHFFFAOYSA-N 2 1 383.525 2.177 40 0 GEABMP Cn1cc(C[NH+]2CCC3(CC2)C[N@H+](C)Cc2nnc(-c4ccc(F)cc4)n23)cn1 ZINC000306129842 570938576 /nfs/dbraw/zinc/93/85/76/570938576.db2.gz IOPXZUOWSPKBEE-UHFFFAOYSA-N 2 1 395.486 2.254 40 0 GEABMP Cn1cc(C[NH+]2CCC3(CC2)C[N@@H+](C)Cc2nnc(-c4ccc(F)cc4)n23)cn1 ZINC000306129842 570938581 /nfs/dbraw/zinc/93/85/81/570938581.db2.gz IOPXZUOWSPKBEE-UHFFFAOYSA-N 2 1 395.486 2.254 40 0 GEABMP COc1ccc2[nH]cc([C@@H](O)C[NH+]3CCC(O)(Cn4cc[nH+]c4C)CC3)c2c1 ZINC000019287929 570970601 /nfs/dbraw/zinc/97/06/01/570970601.db2.gz YOMMAJNKDCDYBE-FQEVSTJZSA-N 2 1 384.480 2.242 40 0 GEABMP C[NH+](C)CCOc1ccccc1C[N@H+]1CC[C@H](c2nnc(-c3cnccn3)o2)C1 ZINC000019583014 571014109 /nfs/dbraw/zinc/01/41/09/571014109.db2.gz PHMSCAHQIIFZQL-KRWDZBQOSA-N 2 1 394.479 2.457 40 0 GEABMP CN1CC[NH+](CCCNC(=O)C2CC[NH+](Cc3cccc(Cl)c3)CC2)CC1 ZINC000044913712 570643010 /nfs/dbraw/zinc/64/30/10/570643010.db2.gz VZSCXBWWOGWLMS-UHFFFAOYSA-N 2 1 392.975 2.306 40 0 GEABMP C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCC[N@@H+]4C4CCOCC4)n3)cn2)CC1 ZINC000049155143 560083896 /nfs/dbraw/zinc/08/38/96/560083896.db2.gz GHCCEQUJPQEBGH-SFHVURJKSA-N 2 1 398.511 2.199 40 0 biogenic,in-vitro GEABMP C[NH+]1CCN(c2ccc(-c3noc([C@@H]4CCC[N@H+]4C4CCOCC4)n3)cn2)CC1 ZINC000049155143 560083897 /nfs/dbraw/zinc/08/38/97/560083897.db2.gz GHCCEQUJPQEBGH-SFHVURJKSA-N 2 1 398.511 2.199 40 0 biogenic,in-vitro GEABMP C[NH+](C)CCOc1cccc(C[N@H+]2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2CO)c1 ZINC000585292353 570261548 /nfs/dbraw/zinc/26/15/48/570261548.db2.gz HWVACDVYYVXVQB-YPAWHYETSA-N 2 1 388.483 2.087 40 0 GEABMP COc1cccc(OC)c1C[N@H+]1CC[C@@H](c2nn(CC[NH3+])c3ncccc23)C1 ZINC000019566996 571008206 /nfs/dbraw/zinc/00/82/06/571008206.db2.gz IFNVNZVWBYJANG-OAHLLOKOSA-N 2 1 381.480 2.397 40 0 GEABMP COc1cc(C[N@H+]2CC[C@@H](c3nn(CC[NH3+])c4ncccc34)C2)cc(OC)c1 ZINC000019595074 571020888 /nfs/dbraw/zinc/02/08/88/571020888.db2.gz ONJNTSDCHVOELZ-MRXNPFEDSA-N 2 1 381.480 2.397 40 0 GEABMP Cc1[nH+]ccn1C[C@H]1CCC[N@H+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000019658065 571024529 /nfs/dbraw/zinc/02/45/29/571024529.db2.gz WLOSGNSKHCDRRC-IBGZPJMESA-N 2 1 399.514 2.391 40 0 GEABMP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000019658065 571024532 /nfs/dbraw/zinc/02/45/32/571024532.db2.gz WLOSGNSKHCDRRC-IBGZPJMESA-N 2 1 399.514 2.391 40 0 GEABMP