smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1ccnc1[C@H]1OCCC[C@@H]1[NH2+]C1CC[NH+]([C@@H]2CCC[C@H](C)C2)CC1 ZINC000190435484 571043301 /nfs/dbraw/zinc/04/33/01/571043301.db2.gz XOFPCNNIDWZDMU-NRDMVMEKSA-N 2 1 374.573 3.756 10 0 FHAEMP COc1ccc2cc([C@H]3C[N@@H+](C[C@H]4CC[C@@H]([NH3+])CC4)CCO3)ccc2c1 ZINC000247960363 525640244 /nfs/dbraw/zinc/64/02/44/525640244.db2.gz QJYRHBSHOUEVLB-QGCDCVKKSA-N 2 1 354.494 3.739 10 0 FHAEMP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1cccc(COc2ccc3ccccc3c2)c1 ZINC000029218398 581092268 /nfs/dbraw/zinc/09/22/68/581092268.db2.gz CRVSPVPRADASJG-UHFFFAOYSA-N 2 1 373.460 3.604 10 0 FHAEMP Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H]([NH3+])c1ccccc1 ZINC000034055701 570647542 /nfs/dbraw/zinc/64/75/42/570647542.db2.gz QOFZYOSOELDKMC-JKWVGCSGSA-N 2 1 367.541 3.968 10 0 in-vitro FHAEMP Cn1cc(C[NH+]2CCC([C@H]3CC[N@@H+](Cc4ccc(Cl)cc4)C3)CC2)cn1 ZINC000020905954 527197435 /nfs/dbraw/zinc/19/74/35/527197435.db2.gz DHAWIYNFQGKKQP-FQEVSTJZSA-N 2 1 372.944 3.808 10 0 FHAEMP CCn1ccnc1[C@H]1OCCC[C@@H]1[NH2+]C1CC[NH+]([C@H]2CCC[C@H](C)C2)CC1 ZINC000190435504 571043224 /nfs/dbraw/zinc/04/32/24/571043224.db2.gz XOFPCNNIDWZDMU-VMXMFDLUSA-N 2 1 374.573 3.756 10 0 FHAEMP CCOc1c(Br)cc(C[NH2+]CCC[NH+](CC)CC)cc1OC ZINC000013734372 206305791 /nfs/dbraw/zinc/30/57/91/206305791.db2.gz GAOHHKGOHDSLAM-UHFFFAOYSA-N 2 1 373.335 3.678 10 0 FHAEMP Cc1cc(N2CCC3(CCC[N@H+]3Cc3cnc[nH]3)CC2)c2ccccc2[nH+]1 ZINC000072429371 136146783 /nfs/dbraw/zinc/14/67/83/136146783.db2.gz NEQJGVWSUQBVHS-UHFFFAOYSA-N 2 1 361.493 3.901 10 0 FHAEMP Cc1cc(N2CCC3(CCC[N@@H+]3Cc3c[nH]cn3)CC2)c2ccccc2[nH+]1 ZINC000072429371 136146784 /nfs/dbraw/zinc/14/67/84/136146784.db2.gz NEQJGVWSUQBVHS-UHFFFAOYSA-N 2 1 361.493 3.901 10 0 FHAEMP Cc1cc(N2CCC3(CCC[N@H+]3Cc3c[nH]cn3)CC2)c2ccccc2[nH+]1 ZINC000072429371 136146785 /nfs/dbraw/zinc/14/67/85/136146785.db2.gz NEQJGVWSUQBVHS-UHFFFAOYSA-N 2 1 361.493 3.901 10 0 FHAEMP c1cc(C[N@H+](Cc2cnc3ccccn23)[C@@H]2CC23CC[NH2+]CC3)cs1 ZINC000328629901 571325106 /nfs/dbraw/zinc/32/51/06/571325106.db2.gz ISZIRTZRLFFGAU-GOSISDBHSA-N 2 1 352.507 3.540 10 0 FHAEMP c1cc(C[N@@H+](Cc2cnc3ccccn23)[C@@H]2CC23CC[NH2+]CC3)cs1 ZINC000328629901 571325107 /nfs/dbraw/zinc/32/51/07/571325107.db2.gz ISZIRTZRLFFGAU-GOSISDBHSA-N 2 1 352.507 3.540 10 0 FHAEMP Cc1ccc(C2(C[N@@H+](C)Cc3ccc4ccccc4n3)CC[NH2+]CC2)nc1 ZINC000065505876 205357081 /nfs/dbraw/zinc/35/70/81/205357081.db2.gz VEMYSOREZBHIMN-UHFFFAOYSA-N 2 1 360.505 3.691 10 0 FHAEMP FC(F)(F)[C@@H]1C[C@H]([NH2+][C@@H]2CC[C@H]3C[N@@H+](Cc4ccccc4)C[C@@H]32)CCO1 ZINC000311909214 568198315 /nfs/dbraw/zinc/19/83/15/568198315.db2.gz DVLOHXSZXLFVJU-APAFKAMOSA-N 2 1 368.443 3.597 10 0 FHAEMP c1cc(C[N@H+](Cc2cnc3ccccn23)[C@H]2CC23CC[NH2+]CC3)cs1 ZINC000328629902 571325244 /nfs/dbraw/zinc/32/52/44/571325244.db2.gz ISZIRTZRLFFGAU-SFHVURJKSA-N 2 1 352.507 3.540 10 0 FHAEMP c1cc(C[N@@H+](Cc2cnc3ccccn23)[C@H]2CC23CC[NH2+]CC3)cs1 ZINC000328629902 571325245 /nfs/dbraw/zinc/32/52/45/571325245.db2.gz ISZIRTZRLFFGAU-SFHVURJKSA-N 2 1 352.507 3.540 10 0 FHAEMP C[NH+]1CCC(C[N@@H+](CCc2ccccc2)Cc2ccc3nonc3c2)CC1 ZINC000015077749 570832482 /nfs/dbraw/zinc/83/24/82/570832482.db2.gz OXIKAIBZXITQSZ-UHFFFAOYSA-N 2 1 364.493 3.609 10 0 FHAEMP CCn1ccnc1C[NH+]1CCC([C@H]2CC[N@H+](CCc3ccccc3)C2)CC1 ZINC000012299313 207356815 /nfs/dbraw/zinc/35/68/15/207356815.db2.gz VDFUTKYTJIBUNZ-QFIPXVFZSA-N 2 1 366.553 3.680 10 0 FHAEMP CCn1ccnc1C[NH+]1CCC([C@H]2CC[N@@H+](CCc3ccccc3)C2)CC1 ZINC000012299313 207356818 /nfs/dbraw/zinc/35/68/18/207356818.db2.gz VDFUTKYTJIBUNZ-QFIPXVFZSA-N 2 1 366.553 3.680 10 0 FHAEMP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2csc(C3CCCCC3)n2)CC1 ZINC000106124847 568726990 /nfs/dbraw/zinc/72/69/90/568726990.db2.gz WGASVZXNELOLNX-INIZCTEOSA-N 2 1 365.587 3.715 10 0 FHAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2csc(C3CCCCC3)n2)CC1 ZINC000106124847 568726991 /nfs/dbraw/zinc/72/69/91/568726991.db2.gz WGASVZXNELOLNX-INIZCTEOSA-N 2 1 365.587 3.715 10 0 FHAEMP C[N@@H+]1CC[C@@H](C[NH2+]Cc2cccn2Cc2cccs2)[C@@H]1c1cccnc1 ZINC000328629412 571325088 /nfs/dbraw/zinc/32/50/88/571325088.db2.gz IDZIXEARBRNGER-RXVVDRJESA-N 2 1 366.534 3.776 10 0 FHAEMP C[N@H+]1CC[C@@H](C[NH2+]Cc2cccn2Cc2cccs2)[C@@H]1c1cccnc1 ZINC000328629412 571325089 /nfs/dbraw/zinc/32/50/89/571325089.db2.gz IDZIXEARBRNGER-RXVVDRJESA-N 2 1 366.534 3.776 10 0 FHAEMP CCn1ncc(C[N@@H+](C)CC2CC[NH+](CCc3cccc(F)c3)CC2)c1C ZINC000012707596 570757451 /nfs/dbraw/zinc/75/74/51/570757451.db2.gz KCZDEAXFHXIMDJ-UHFFFAOYSA-N 2 1 372.532 3.737 10 0 FHAEMP C[N@@H+]1CCC[C@@H](C[NH+](CCc2ccccc2)Cc2cccc3nonc32)C1 ZINC000020454320 523811713 /nfs/dbraw/zinc/81/17/13/523811713.db2.gz MWXSZRRBMYWMLI-LJQANCHMSA-N 2 1 364.493 3.609 10 0 FHAEMP C[N@H+]1CCC[C@@H](C[NH+](CCc2ccccc2)Cc2cccc3nonc32)C1 ZINC000020454320 523811720 /nfs/dbraw/zinc/81/17/20/523811720.db2.gz MWXSZRRBMYWMLI-LJQANCHMSA-N 2 1 364.493 3.609 10 0 FHAEMP C[NH+]1CCC[C@@H](C[N@H+](CCc2ccccc2)Cc2cccc3nonc32)C1 ZINC000020454320 523811726 /nfs/dbraw/zinc/81/17/26/523811726.db2.gz MWXSZRRBMYWMLI-LJQANCHMSA-N 2 1 364.493 3.609 10 0 FHAEMP C[NH+]1CCC[C@@H](C[N@@H+](CCc2ccccc2)Cc2cccc3nonc32)C1 ZINC000020454320 523811730 /nfs/dbraw/zinc/81/17/30/523811730.db2.gz MWXSZRRBMYWMLI-LJQANCHMSA-N 2 1 364.493 3.609 10 0 FHAEMP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2csc(C3CCCCC3)n2)CC1 ZINC000106124851 568726967 /nfs/dbraw/zinc/72/69/67/568726967.db2.gz WGASVZXNELOLNX-MRXNPFEDSA-N 2 1 365.587 3.715 10 0 FHAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2csc(C3CCCCC3)n2)CC1 ZINC000106124851 568726968 /nfs/dbraw/zinc/72/69/68/568726968.db2.gz WGASVZXNELOLNX-MRXNPFEDSA-N 2 1 365.587 3.715 10 0 FHAEMP c1cc(C[N@@H+](Cc2cnn3ccccc23)[C@H]2CC23CC[NH2+]CC3)cs1 ZINC000328652638 571326070 /nfs/dbraw/zinc/32/60/70/571326070.db2.gz WOBJQHVFVKXFMO-IBGZPJMESA-N 2 1 352.507 3.540 10 0 FHAEMP CC(C)[NH+]1CCC2(CC1)C[C@H]([NH2+]Cc1ccccn1)c1ccccc1O2 ZINC000096079780 209110577 /nfs/dbraw/zinc/11/05/77/209110577.db2.gz ZKBOGOPEVKAELZ-FQEVSTJZSA-N 2 1 351.494 3.938 10 0 FHAEMP C[NH+]1CCC(c2nccn2CC[N@H+]2CCC[C@H](c3ccccc3)C2)CC1 ZINC000071747295 571079893 /nfs/dbraw/zinc/07/98/93/571079893.db2.gz WCJBATWFRCNRFL-NRFANRHFSA-N 2 1 352.526 3.572 10 0 FHAEMP COCC[N@@H+]1CCC[C@@]2(CC[NH+](Cc3ccc(OC4CCCC4)cc3)C2)C1 ZINC000015071203 211119205 /nfs/dbraw/zinc/11/92/05/211119205.db2.gz KMLUFYAXSDKKGD-HSZRJFAPSA-N 2 1 372.553 3.942 10 0 FHAEMP COCC[N@H+]1CCC[C@@]2(CC[NH+](Cc3ccc(OC4CCCC4)cc3)C2)C1 ZINC000015071203 211119210 /nfs/dbraw/zinc/11/92/10/211119210.db2.gz KMLUFYAXSDKKGD-HSZRJFAPSA-N 2 1 372.553 3.942 10 0 FHAEMP COCC[NH+]1CCC[C@@]2(CC[N@H+](Cc3ccc(OC4CCCC4)cc3)C2)C1 ZINC000015071203 211119217 /nfs/dbraw/zinc/11/92/17/211119217.db2.gz KMLUFYAXSDKKGD-HSZRJFAPSA-N 2 1 372.553 3.942 10 0 FHAEMP COCC[NH+]1CCC[C@@]2(CC[N@@H+](Cc3ccc(OC4CCCC4)cc3)C2)C1 ZINC000015071203 211119223 /nfs/dbraw/zinc/11/92/23/211119223.db2.gz KMLUFYAXSDKKGD-HSZRJFAPSA-N 2 1 372.553 3.942 10 0 FHAEMP CC(C)[NH+]1CCC2(CC1)C[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O2 ZINC000096079781 222017067 /nfs/dbraw/zinc/01/70/67/222017067.db2.gz ZKBOGOPEVKAELZ-HXUWFJFHSA-N 2 1 351.494 3.938 10 0 FHAEMP c1nn(-c2ccccc2)cc1CN1CC[C@@]2(C1)CCC[N@H+](CC1CCC1)C2 ZINC000011706791 210101342 /nfs/dbraw/zinc/10/13/42/210101342.db2.gz MJYSPXOFTHIPOI-QHCPKHFHSA-N 2 1 364.537 3.960 10 0 FHAEMP CCOc1cc(C[NH2+]CCC[NH+](CC)CC)cc(Br)c1OC ZINC000013734387 211056942 /nfs/dbraw/zinc/05/69/42/211056942.db2.gz KZVCDEWEQHOHGK-UHFFFAOYSA-N 2 1 373.335 3.678 10 0 FHAEMP FC(F)(F)[C@@H]1C[C@H]([NH2+][C@@H]2CC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@H]23)CCO1 ZINC000311909215 568198290 /nfs/dbraw/zinc/19/82/90/568198290.db2.gz DVLOHXSZXLFVJU-FQBWVUSXSA-N 2 1 368.443 3.597 10 0 FHAEMP Cc1c(C[N@@H+](C)CC2CC[NH+](CCO)CC2)c2ccccc2n1CC(C)C ZINC000055120332 571116715 /nfs/dbraw/zinc/11/67/15/571116715.db2.gz BJAPJSRXDICMTQ-UHFFFAOYSA-N 2 1 371.569 3.742 10 0 FHAEMP O[C@H]1[C@H]([N@@H+]2CC=CCC2)c2ccccc2C12CC[NH+](Cc1ccccc1)CC2 ZINC000020201860 211271489 /nfs/dbraw/zinc/27/14/89/211271489.db2.gz CVDMCQKZFJDGSZ-RPWUZVMVSA-N 2 1 374.528 3.898 10 0 FHAEMP c1cc(C[N@@H+](Cc2cnn3ccccc23)[C@@H]2CC23CC[NH2+]CC3)cs1 ZINC000328652639 571326080 /nfs/dbraw/zinc/32/60/80/571326080.db2.gz WOBJQHVFVKXFMO-LJQANCHMSA-N 2 1 352.507 3.540 10 0 FHAEMP FC(F)(F)[C@@H]1C[C@H]([NH2+][C@@H]2CC[C@H]3C[N@@H+](Cc4ccccc4)C[C@H]32)CCO1 ZINC000311909218 568198301 /nfs/dbraw/zinc/19/83/01/568198301.db2.gz DVLOHXSZXLFVJU-VHPHOLNESA-N 2 1 368.443 3.597 10 0 FHAEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)C2c3ccccc3-c3ccccc32)CC1 ZINC000106126203 568729542 /nfs/dbraw/zinc/72/95/42/568729542.db2.gz TZTWDQOMBXEUKC-KRWDZBQOSA-N 2 1 350.506 3.781 10 0 FHAEMP CCn1ccnc1C[NH+]1CCC([C@@H]2CC[N@H+](CCc3ccccc3)C2)CC1 ZINC000012299312 568103512 /nfs/dbraw/zinc/10/35/12/568103512.db2.gz VDFUTKYTJIBUNZ-JOCHJYFZSA-N 2 1 366.553 3.680 10 0 FHAEMP CCn1ccnc1C[NH+]1CCC([C@@H]2CC[N@@H+](CCc3ccccc3)C2)CC1 ZINC000012299312 568103513 /nfs/dbraw/zinc/10/35/13/568103513.db2.gz VDFUTKYTJIBUNZ-JOCHJYFZSA-N 2 1 366.553 3.680 10 0 FHAEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)C2c3ccccc3-c3ccccc32)CC1 ZINC000106126207 568729561 /nfs/dbraw/zinc/72/95/61/568729561.db2.gz TZTWDQOMBXEUKC-QGZVFWFLSA-N 2 1 350.506 3.781 10 0 FHAEMP COc1ccc(CC[N@@H+]2CCC[C@H](C[NH+](C)Cc3cccc(O)c3)C2)cc1 ZINC000014955546 211106622 /nfs/dbraw/zinc/10/66/22/211106622.db2.gz VYUKPPUFBNSRDB-OAQYLSRUSA-N 2 1 368.521 3.787 10 0 FHAEMP COc1ccc(CC[N@H+]2CCC[C@H](C[NH+](C)Cc3cccc(O)c3)C2)cc1 ZINC000014955546 211106625 /nfs/dbraw/zinc/10/66/25/211106625.db2.gz VYUKPPUFBNSRDB-OAQYLSRUSA-N 2 1 368.521 3.787 10 0 FHAEMP COc1ccc(CC[NH+]2CCC[C@H](C[N@H+](C)Cc3cccc(O)c3)C2)cc1 ZINC000014955546 211106629 /nfs/dbraw/zinc/10/66/29/211106629.db2.gz VYUKPPUFBNSRDB-OAQYLSRUSA-N 2 1 368.521 3.787 10 0 FHAEMP COc1ccc(CC[NH+]2CCC[C@H](C[N@@H+](C)Cc3cccc(O)c3)C2)cc1 ZINC000014955546 211106632 /nfs/dbraw/zinc/10/66/32/211106632.db2.gz VYUKPPUFBNSRDB-OAQYLSRUSA-N 2 1 368.521 3.787 10 0 FHAEMP CCn1ccnc1[C@H]1OCCC[C@@H]1[NH2+]C1CC[NH+]([C@@H]2CCC[C@@H](C)C2)CC1 ZINC000190435517 210070181 /nfs/dbraw/zinc/07/01/81/210070181.db2.gz XOFPCNNIDWZDMU-PBASOCQRSA-N 2 1 374.573 3.756 10 0 FHAEMP Cc1ccc(C[NH+]2CCC(C[N@H+](C)Cc3ccc4nsnc4c3)CC2)o1 ZINC000011953277 570713150 /nfs/dbraw/zinc/71/31/50/570713150.db2.gz ONSKQGNSVYKJGZ-UHFFFAOYSA-N 2 1 370.522 3.937 10 0 FHAEMP CC(=O)Nc1ccc(C[N@@H+]2CC[C@@H](C3CC[NH+](CC(C)C)CC3)C2)cc1 ZINC000012024544 219947096 /nfs/dbraw/zinc/94/70/96/219947096.db2.gz GWOPHXPJGFIIPD-OAQYLSRUSA-N 2 1 357.542 3.835 10 0 FHAEMP O=C(NCCC[NH+]1CCCCC1)c1cc2c(s1)C[N@H+](C1CCCC1)C2 ZINC000065239088 221184895 /nfs/dbraw/zinc/18/48/95/221184895.db2.gz OXHLXPNOSVVRDF-UHFFFAOYSA-N 2 1 361.555 3.612 10 0 FHAEMP C[N@@H+]1CCC[C@H](C[NH+](CCc2ccccc2)Cc2cccc3nonc32)C1 ZINC000020454322 523840202 /nfs/dbraw/zinc/84/02/02/523840202.db2.gz MWXSZRRBMYWMLI-IBGZPJMESA-N 2 1 364.493 3.609 10 0 FHAEMP C[N@H+]1CCC[C@H](C[NH+](CCc2ccccc2)Cc2cccc3nonc32)C1 ZINC000020454322 523840204 /nfs/dbraw/zinc/84/02/04/523840204.db2.gz MWXSZRRBMYWMLI-IBGZPJMESA-N 2 1 364.493 3.609 10 0 FHAEMP C[NH+]1CCC[C@H](C[N@H+](CCc2ccccc2)Cc2cccc3nonc32)C1 ZINC000020454322 523840205 /nfs/dbraw/zinc/84/02/05/523840205.db2.gz MWXSZRRBMYWMLI-IBGZPJMESA-N 2 1 364.493 3.609 10 0 FHAEMP C[NH+]1CCC[C@H](C[N@@H+](CCc2ccccc2)Cc2cccc3nonc32)C1 ZINC000020454322 523840207 /nfs/dbraw/zinc/84/02/07/523840207.db2.gz MWXSZRRBMYWMLI-IBGZPJMESA-N 2 1 364.493 3.609 10 0 FHAEMP C[NH+]1CCC(c2nccn2CC[N@H+]2CCC[C@@H](c3ccccc3)C2)CC1 ZINC000071747296 221359322 /nfs/dbraw/zinc/35/93/22/221359322.db2.gz WCJBATWFRCNRFL-OAQYLSRUSA-N 2 1 352.526 3.572 10 0 FHAEMP CC[NH+]1CCC2(CC1)C[C@H]([NH2+]Cc1cccc(C)n1)c1ccccc1O2 ZINC000096079750 222017253 /nfs/dbraw/zinc/01/72/53/222017253.db2.gz RLYUJQLOQPDAAJ-FQEVSTJZSA-N 2 1 351.494 3.858 10 0 FHAEMP CCn1ccnc1[C@H]1OCCC[C@@H]1[NH2+]C1CC[NH+](C2CCCCC2)CC1 ZINC000190431936 571204248 /nfs/dbraw/zinc/20/42/48/571204248.db2.gz IBNKACHGNYJFRJ-PMACEKPBSA-N 2 1 360.546 3.510 10 0 FHAEMP COc1ccc2cc([C@@H]3C[N@@H+](C[C@H]4CC[C@@H]([NH3+])CC4)CCO3)ccc2c1 ZINC000247960361 525638564 /nfs/dbraw/zinc/63/85/64/525638564.db2.gz QJYRHBSHOUEVLB-AQKFKSFVSA-N 2 1 354.494 3.739 10 0 FHAEMP CCn1ccnc1[C@H]1OCCC[C@@H]1[NH2+]C1CC[NH+]([C@H]2CCC[C@@H](C)C2)CC1 ZINC000190435538 571043332 /nfs/dbraw/zinc/04/33/32/571043332.db2.gz XOFPCNNIDWZDMU-HZEGPAAWSA-N 2 1 374.573 3.756 10 0 FHAEMP Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H]([NH3+])c1ccccc1 ZINC000306122179 571204122 /nfs/dbraw/zinc/20/41/22/571204122.db2.gz QOFZYOSOELDKMC-WOZUAGRISA-N 2 1 367.541 3.968 10 0 FHAEMP Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@@H]([NH3+])c1ccccc1 ZINC000306146966 223114225 /nfs/dbraw/zinc/11/42/25/223114225.db2.gz QOFZYOSOELDKMC-JGUMPVPUSA-N 2 1 367.541 3.968 10 0 FHAEMP FC(F)(F)[C@@H]1C[C@H]([NH2+][C@@H]2CC[C@@H]3C[N@@H+](Cc4ccccc4)C[C@@H]23)CCO1 ZINC000311909217 568198271 /nfs/dbraw/zinc/19/82/71/568198271.db2.gz DVLOHXSZXLFVJU-NNIGNNQHSA-N 2 1 368.443 3.597 10 0 FHAEMP CC(C)C[C@@]1(CO)[NH2+][C@H](c2ccccc2-c2ccccc2)[C@@H]2C[N@@H+](C)C[C@@H]21 ZINC000065373860 221205050 /nfs/dbraw/zinc/20/50/50/221205050.db2.gz XQWAPSKEGMLKCG-QPXUXIHVSA-N 2 1 364.533 3.953 10 0 FHAEMP C[N@H+]1C[C@H]2[C@@H](C1)[C@@H](c1cccc3ccccc31)[NH2+][C@]2(CO)c1ccccc1 ZINC000065382156 221207184 /nfs/dbraw/zinc/20/71/84/221207184.db2.gz YMHMYUYWVASCDG-UEQSERJNSA-N 2 1 358.485 3.550 10 0 FHAEMP C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H](c1cccc3ccccc31)[NH2+][C@]2(CO)c1ccccc1 ZINC000065382156 221207187 /nfs/dbraw/zinc/20/71/87/221207187.db2.gz YMHMYUYWVASCDG-UEQSERJNSA-N 2 1 358.485 3.550 10 0 FHAEMP COCC[N@@H+]1CCC[C@]2(CC[NH+](Cc3ccc(OC4CCCC4)cc3)C2)C1 ZINC000015071205 220145543 /nfs/dbraw/zinc/14/55/43/220145543.db2.gz KMLUFYAXSDKKGD-QHCPKHFHSA-N 2 1 372.553 3.942 10 0 FHAEMP COCC[N@H+]1CCC[C@]2(CC[NH+](Cc3ccc(OC4CCCC4)cc3)C2)C1 ZINC000015071205 220145546 /nfs/dbraw/zinc/14/55/46/220145546.db2.gz KMLUFYAXSDKKGD-QHCPKHFHSA-N 2 1 372.553 3.942 10 0 FHAEMP COCC[NH+]1CCC[C@]2(CC[N@H+](Cc3ccc(OC4CCCC4)cc3)C2)C1 ZINC000015071205 220145549 /nfs/dbraw/zinc/14/55/49/220145549.db2.gz KMLUFYAXSDKKGD-QHCPKHFHSA-N 2 1 372.553 3.942 10 0 FHAEMP COCC[NH+]1CCC[C@]2(CC[N@@H+](Cc3ccc(OC4CCCC4)cc3)C2)C1 ZINC000015071205 220145552 /nfs/dbraw/zinc/14/55/52/220145552.db2.gz KMLUFYAXSDKKGD-QHCPKHFHSA-N 2 1 372.553 3.942 10 0 FHAEMP Cn1cc(C[NH+]2CCC([C@@H]3CC[N@@H+](Cc4ccc(Cl)cc4)C3)CC2)cn1 ZINC000020905952 527197287 /nfs/dbraw/zinc/19/72/87/527197287.db2.gz DHAWIYNFQGKKQP-HXUWFJFHSA-N 2 1 372.944 3.808 10 0 FHAEMP Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H]([NH3+])c1ccccc1 ZINC000306122178 571204162 /nfs/dbraw/zinc/20/41/62/571204162.db2.gz QOFZYOSOELDKMC-BQJUDKOJSA-N 2 1 367.541 3.968 10 0 FHAEMP