smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+](CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000024672273 1073426167 /nfs/dbraw/zinc/42/61/67/1073426167.db2.gz HRNDFZXWCAIOCH-UHFFFAOYSA-N 1 0 380.470 -0.295 20 30 GBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(CCCC(=O)NC(N)=O)CC1 ZINC000065949471 1072827004 /nfs/dbraw/zinc/82/70/04/1072827004.db2.gz KPAJRUNAGQCILT-UHFFFAOYSA-N 1 0 379.442 -0.160 20 30 GBEDRO C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)CN2C[C@@H](C)O[C@@H](C)C2)c1=O ZINC000066483053 1072930269 /nfs/dbraw/zinc/93/02/69/1072930269.db2.gz KVAOIPXAMJDGNF-ZNMIVQPWSA-N 1 0 380.445 -0.986 20 30 GBEDRO Cn1c(NCc2cccc(C(=O)NCC[NH+](C)C)c2)c(C#N)c(=O)n(C)c1=O ZINC000066816498 1073261762 /nfs/dbraw/zinc/26/17/62/1073261762.db2.gz DSTQXEAUNWOTKG-UHFFFAOYSA-N 1 0 384.440 -0.141 20 30 GBEDRO C#CCNS(=O)(=O)c1cccc(C(=O)NCCCN2CC[NH+](C)CC2)c1 ZINC000071824277 1073168122 /nfs/dbraw/zinc/16/81/22/1073168122.db2.gz QDLDRNIRWQEVOD-UHFFFAOYSA-N 1 0 378.498 -0.035 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000074654440 1072495549 /nfs/dbraw/zinc/49/55/49/1072495549.db2.gz NAOJRYNUPPNAMK-KRWDZBQOSA-N 1 0 380.537 -0.501 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000074654442 1072495601 /nfs/dbraw/zinc/49/56/01/1072495601.db2.gz NAOJRYNUPPNAMK-QGZVFWFLSA-N 1 0 380.537 -0.501 20 30 GBEDRO C[NH+]=C(NCc1cnc(N(C)C)n1C)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000087157377 1072555848 /nfs/dbraw/zinc/55/58/48/1072555848.db2.gz GNMMDAYRMUXLJY-HNNXBMFYSA-N 1 0 377.493 -0.115 20 30 GBEDRO CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)C[NH+](C)C)CC2)CC1 ZINC000091538608 1073175375 /nfs/dbraw/zinc/17/53/75/1073175375.db2.gz FTBYKXZTIYZPLF-QGZVFWFLSA-N 1 0 378.521 -0.615 20 30 GBEDRO CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)C[NH+](C)C)CC2)CC1 ZINC000091538611 1073175458 /nfs/dbraw/zinc/17/54/58/1073175458.db2.gz FTBYKXZTIYZPLF-KRWDZBQOSA-N 1 0 378.521 -0.615 20 30 GBEDRO C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC2CC[NH+](C(C)C)CC2)c1=O ZINC000114218091 1073320771 /nfs/dbraw/zinc/32/07/71/1073320771.db2.gz ISQHZHIHSCRBKX-UHFFFAOYSA-N 1 0 391.472 -0.467 20 30 GBEDRO C[NH+]=C(NCc1c(C)nn(C)c1C)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000119705630 1072401623 /nfs/dbraw/zinc/40/16/23/1072401623.db2.gz ZNJMGGREDUOXCO-UHFFFAOYSA-N 1 0 391.520 -0.411 20 30 GBEDRO Cn1c2ncn(CCN3CCN(c4ncccc4C#N)CC3)c2c(=O)n(C)c1=O ZINC000119997380 1072326105 /nfs/dbraw/zinc/32/61/05/1072326105.db2.gz RMIAHRNYEBVMDX-UHFFFAOYSA-N 1 0 394.439 -0.477 20 30 GBEDRO C#CCNS(=O)(=O)c1cccc(C(=O)NCCN2CC[NH+](CC)CC2)c1 ZINC000120464595 1073021470 /nfs/dbraw/zinc/02/14/70/1073021470.db2.gz RGPZOHZUYUXVFX-UHFFFAOYSA-N 1 0 378.498 -0.035 20 30 GBEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NCCN2CC[NH+](CC)CC2)cc1 ZINC000120467959 1073021707 /nfs/dbraw/zinc/02/17/07/1073021707.db2.gz ROLGCHJYVHXNPA-UHFFFAOYSA-N 1 0 378.498 -0.035 20 30 GBEDRO C[NH+]=C(NCCn1cc(C)cn1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000131221089 1072511358 /nfs/dbraw/zinc/51/13/58/1072511358.db2.gz BDWVOVVXPHYMPL-UHFFFAOYSA-N 1 0 377.493 -0.757 20 30 GBEDRO CN(C)c1nc(N)nc(CONC(N)=C2C(=[NH2+])C3(CCCC3)N(C)C2=O)n1 ZINC000148759696 1072705233 /nfs/dbraw/zinc/70/52/33/1072705233.db2.gz ISZNHNKBQSQPIW-UHFFFAOYSA-N 1 0 375.437 -0.694 20 30 GBEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccs1)N[C@@H]1CCc2ncnn2C1 ZINC000153921415 530120810 /nfs/dbraw/zinc/12/08/10/530120810.db2.gz ZNIPSLNSNVODFG-LLVKDONJSA-N 1 0 383.503 -0.202 20 30 GBEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccs1)N[C@H]1CCc2ncnn2C1 ZINC000153921510 530121031 /nfs/dbraw/zinc/12/10/31/530121031.db2.gz ZNIPSLNSNVODFG-NSHDSACASA-N 1 0 383.503 -0.202 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)NCCCC[NH+]2CCN(C)CC2)CC1 ZINC000154033647 1072435840 /nfs/dbraw/zinc/43/58/40/1072435840.db2.gz YIDCXDSEGKFCJS-UHFFFAOYSA-N 1 0 380.537 -0.357 20 30 GBEDRO C[NH+]=C(NCC(=O)NCC(F)(F)F)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000155840559 1072499544 /nfs/dbraw/zinc/49/95/44/1072499544.db2.gz VUILNHUMICVRSP-UHFFFAOYSA-N 1 0 375.355 -0.677 20 30 GBEDRO C[NH+]=C(NCC1CCN(C(C)=O)CC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000155845176 1072501380 /nfs/dbraw/zinc/50/13/80/1072501380.db2.gz XHEUXARMFFVXCP-UHFFFAOYSA-N 1 0 375.477 -0.097 20 30 GBEDRO C[NH+](C)CCCN(CCC#N)C(=O)Cn1cc(Br)c(=O)[nH]c1=O ZINC000170814119 530134025 /nfs/dbraw/zinc/13/40/25/530134025.db2.gz NWKIXICIDPIWTJ-UHFFFAOYSA-N 1 0 386.250 -0.007 20 30 GBEDRO C#CCNC(=O)CN1CCCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 ZINC000170899110 1073915033 /nfs/dbraw/zinc/91/50/33/1073915033.db2.gz BKRQMAYCOUACQR-UHFFFAOYSA-N 1 0 381.436 -0.320 20 30 GBEDRO C#CCNC(=O)CN1CCCN(C(=O)CNC(=O)c2cc(F)cc(F)c2)CC1 ZINC000170899117 1073915447 /nfs/dbraw/zinc/91/54/47/1073915447.db2.gz IJPIMMQJSAQANL-UHFFFAOYSA-N 1 0 392.406 -0.022 20 30 GBEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NCCCN2CC[NH+](C)CC2)cc1 ZINC000248010314 1072521255 /nfs/dbraw/zinc/52/12/55/1072521255.db2.gz DMGLDJJUAQTXIJ-UHFFFAOYSA-N 1 0 378.498 -0.035 20 30 GBEDRO CS(=O)(=O)N1CCC(CNC(=[NH2+])N2CCN(c3ncccn3)CC2)CC1 ZINC000261611335 1073695813 /nfs/dbraw/zinc/69/58/13/1073695813.db2.gz FUSAMIGZWLSKOG-UHFFFAOYSA-N 1 0 381.506 -0.415 20 30 GBEDRO CC[NH+]=C(NC[C@H](C)N1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261611418 1073953623 /nfs/dbraw/zinc/95/36/23/1073953623.db2.gz ADFQEHGMIGYZQC-HNNXBMFYSA-N 1 0 377.493 -0.245 20 30 GBEDRO CC[NH+]=C(NC[C@@H](C)N1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261611419 1073953809 /nfs/dbraw/zinc/95/38/09/1073953809.db2.gz ADFQEHGMIGYZQC-OAHLLOKOSA-N 1 0 377.493 -0.245 20 30 GBEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCN(c2ncccn2)CC1 ZINC000261619123 1073953864 /nfs/dbraw/zinc/95/38/64/1073953864.db2.gz HKTUAWQZHWRVHE-UHFFFAOYSA-N 1 0 395.533 -0.154 20 30 GBEDRO C[NH+]=C(NCCn1ccnc1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261652890 1073954603 /nfs/dbraw/zinc/95/46/03/1073954603.db2.gz ADFBHJMRQRRSCD-UHFFFAOYSA-N 1 0 381.462 -0.406 20 30 GBEDRO CC[NH+]=C(NCc1nnc2n1CCCC2)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261652979 1073716138 /nfs/dbraw/zinc/71/61/38/1073716138.db2.gz FFCXHCCWYJYMHB-UHFFFAOYSA-N 1 0 376.509 -0.039 20 30 GBEDRO C[NH+]=C(NCC1CCN(C(C)=O)CC1)N1CCN(CCC(=O)N(C)C)CC1 ZINC000261663516 1073741103 /nfs/dbraw/zinc/74/11/03/1073741103.db2.gz BAMQKPSSPZAMGX-UHFFFAOYSA-N 1 0 380.537 -0.084 20 30 GBEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)NCC(C)(C)N1CCOCC1 ZINC000261666514 1073745130 /nfs/dbraw/zinc/74/51/30/1073745130.db2.gz OOLYISDVOVQQIW-UHFFFAOYSA-N 1 0 389.566 -0.066 20 30 GBEDRO CC[NH+]=C(NCCN1CCCS1(=O)=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261666674 1073954581 /nfs/dbraw/zinc/95/45/81/1073954581.db2.gz GJISFIBLVXKFDA-UHFFFAOYSA-N 1 0 397.505 -0.930 20 30 GBEDRO C[NH+]=C(NCCN1CCOC(C)(C)C1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261679875 1073769321 /nfs/dbraw/zinc/76/93/21/1073769321.db2.gz CZMQLFATXABHBS-IBGZPJMESA-N 1 0 394.520 -0.017 20 30 GBEDRO C[NH+]=C(NCCN1CCOC(C)(C)C1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261679878 1073769566 /nfs/dbraw/zinc/76/95/66/1073769566.db2.gz CZMQLFATXABHBS-LJQANCHMSA-N 1 0 394.520 -0.017 20 30 GBEDRO C[NH+]=C(NCCN1CCSCC1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261681151 1073770339 /nfs/dbraw/zinc/77/03/39/1073770339.db2.gz DBSPHPUNVSXILS-KRWDZBQOSA-N 1 0 382.534 -0.079 20 30 GBEDRO C[NH+]=C(NCCN1CCSCC1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261681158 1073770114 /nfs/dbraw/zinc/77/01/14/1073770114.db2.gz DBSPHPUNVSXILS-QGZVFWFLSA-N 1 0 382.534 -0.079 20 30 GBEDRO C[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCO[C@H](c2cnn(C)c2)C1 ZINC000261683643 1073954952 /nfs/dbraw/zinc/95/49/52/1073954952.db2.gz DIVBCEQVPNYYOT-KRWDZBQOSA-N 1 0 377.493 -0.467 20 30 GBEDRO C[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261683648 1073954638 /nfs/dbraw/zinc/95/46/38/1073954638.db2.gz DIVBCEQVPNYYOT-QGZVFWFLSA-N 1 0 377.493 -0.467 20 30 GBEDRO CCc1nsc(N2CCN(C(NCCNS(C)(=O)=O)=[NH+]C)CC2)n1 ZINC000261686175 637355350 /nfs/dbraw/zinc/35/53/50/637355350.db2.gz DPHMUULKQLZGAW-UHFFFAOYSA-N 1 0 375.524 -0.653 20 30 GBEDRO C[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCN(C[C@H]2CCOC2)CC1 ZINC000261688126 1073802460 /nfs/dbraw/zinc/80/24/60/1073802460.db2.gz IFONOQNJWVNNIJ-GOSISDBHSA-N 1 0 380.537 -0.620 20 30 GBEDRO C[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCN(C[C@@H]2CCOC2)CC1 ZINC000261688132 1073802833 /nfs/dbraw/zinc/80/28/33/1073802833.db2.gz IFONOQNJWVNNIJ-SFHVURJKSA-N 1 0 380.537 -0.620 20 30 GBEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C2CC2)C(=O)C1 ZINC000261688318 1073802576 /nfs/dbraw/zinc/80/25/76/1073802576.db2.gz RMRHNRDIWFNNDT-UHFFFAOYSA-N 1 0 385.534 -0.070 20 30 GBEDRO C[NH+]=C(NCc1noc(C)n1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261690377 1073954541 /nfs/dbraw/zinc/95/45/41/1073954541.db2.gz FBZIXQMBXYNKJZ-UHFFFAOYSA-N 1 0 383.434 -0.411 20 30 GBEDRO CC[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261690436 1073954969 /nfs/dbraw/zinc/95/49/69/1073954969.db2.gz FCEQFYSXKRNZFI-GOSISDBHSA-N 1 0 391.520 -0.077 20 30 GBEDRO CC[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCO[C@H](c2cnn(C)c2)C1 ZINC000261690442 1073954708 /nfs/dbraw/zinc/95/47/08/1073954708.db2.gz FCEQFYSXKRNZFI-SFHVURJKSA-N 1 0 391.520 -0.077 20 30 GBEDRO CCn1cnnc1CNC(=[NH+]C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261693144 1073830361 /nfs/dbraw/zinc/83/03/61/1073830361.db2.gz FIVTUBUQBNPBGM-UHFFFAOYSA-N 1 0 396.477 -0.491 20 30 GBEDRO CC[NH+]=C(NCc1nncn1C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261698231 1073832625 /nfs/dbraw/zinc/83/26/25/1073832625.db2.gz FWEFODYZUFYUNY-UHFFFAOYSA-N 1 0 396.477 -0.584 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCC[C@H](CC(N)=O)C1 ZINC000261699476 637382922 /nfs/dbraw/zinc/38/29/22/637382922.db2.gz FYOXFIUWTDAYBU-CYBMUJFWSA-N 1 0 391.563 -0.472 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCC[C@@H](CC(N)=O)C1 ZINC000261699478 637382853 /nfs/dbraw/zinc/38/28/53/637382853.db2.gz FYOXFIUWTDAYBU-ZDUSSCGKSA-N 1 0 391.563 -0.472 20 30 GBEDRO CC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261700878 1073954964 /nfs/dbraw/zinc/95/49/64/1073954964.db2.gz JETUWFYLGQIXKL-CYBMUJFWSA-N 1 0 382.490 -0.531 20 30 GBEDRO CC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261700882 1073954937 /nfs/dbraw/zinc/95/49/37/1073954937.db2.gz JETUWFYLGQIXKL-ZDUSSCGKSA-N 1 0 382.490 -0.531 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N1CCO[C@H](c2cnn(C)c2)C1 ZINC000261703185 1073954664 /nfs/dbraw/zinc/95/46/64/1073954664.db2.gz GJLIEIJAAQMKJR-CABCVRRESA-N 1 0 384.506 -0.207 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261703189 1073954904 /nfs/dbraw/zinc/95/49/04/1073954904.db2.gz GJLIEIJAAQMKJR-HUUCEWRRSA-N 1 0 384.506 -0.207 20 30 GBEDRO C[NH+]=C(NCCn1ccnc1C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261703282 1073954855 /nfs/dbraw/zinc/95/48/55/1073954855.db2.gz GLKFNXBHMYJMRD-UHFFFAOYSA-N 1 0 395.489 -0.097 20 30 GBEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N[C@H]1CCc2nc(C)nn2C1 ZINC000261708834 1073876644 /nfs/dbraw/zinc/87/66/44/1073876644.db2.gz VCGZMVLMKWVJLY-AWEZNQCLSA-N 1 0 383.522 -0.262 20 30 GBEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N[C@@H]1CCc2nc(C)nn2C1 ZINC000261708837 1073876483 /nfs/dbraw/zinc/87/64/83/1073876483.db2.gz VCGZMVLMKWVJLY-CQSZACIVSA-N 1 0 383.522 -0.262 20 30 GBEDRO C[NH+]=C(NC[C@@H]1CCN(S(C)(=O)=O)C1)N1CCN(C[C@@H]2CCOC2)CC1 ZINC000261709404 1073876850 /nfs/dbraw/zinc/87/68/50/1073876850.db2.gz JWGZKQUTJRIOND-HOTGVXAUSA-N 1 0 387.550 -0.503 20 30 GBEDRO C[NH+]=C(NC[C@@H]1CCN(S(C)(=O)=O)C1)N1CCN(C[C@H]2CCOC2)CC1 ZINC000261709415 1073876914 /nfs/dbraw/zinc/87/69/14/1073876914.db2.gz JWGZKQUTJRIOND-JKSUJKDBSA-N 1 0 387.550 -0.503 20 30 GBEDRO C[NH+]=C(NC[C@@H](O)C(F)(F)F)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261714060 1073954897 /nfs/dbraw/zinc/95/48/97/1073954897.db2.gz HOSQDTJGDPUERW-LLVKDONJSA-N 1 0 399.395 -0.379 20 30 GBEDRO C[NH+]=C(NC[C@H](O)C(F)(F)F)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261714086 1073954810 /nfs/dbraw/zinc/95/48/10/1073954810.db2.gz HOSQDTJGDPUERW-NSHDSACASA-N 1 0 399.395 -0.379 20 30 GBEDRO CC[NH+]=C(NCCN1CCOC[C@@H]1C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261715430 1073881741 /nfs/dbraw/zinc/88/17/41/1073881741.db2.gz KJHVIWPKTOWSBJ-HNNXBMFYSA-N 1 0 377.493 -0.245 20 30 GBEDRO CC[NH+]=C(NCCN1CCOC[C@H]1C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261715433 1073881938 /nfs/dbraw/zinc/88/19/38/1073881938.db2.gz KJHVIWPKTOWSBJ-OAHLLOKOSA-N 1 0 377.493 -0.245 20 30 GBEDRO CCc1nsc(N2CCN(C(NCCN3C(=O)CNC3=O)=[NH+]C)CC2)n1 ZINC000261718127 1073886620 /nfs/dbraw/zinc/88/66/20/1073886620.db2.gz IBZOERVIPXSBRK-UHFFFAOYSA-N 1 0 380.478 -0.650 20 30 GBEDRO C[NH+]=C(NCC(=O)NCC(F)(F)F)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261718170 1073885790 /nfs/dbraw/zinc/88/57/90/1073885790.db2.gz ICGRZOYBROAMRJ-AWEZNQCLSA-N 1 0 392.382 -0.450 20 30 GBEDRO C[NH+]=C(NCC(=O)NCC(F)(F)F)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261718188 1073886045 /nfs/dbraw/zinc/88/60/45/1073886045.db2.gz ICGRZOYBROAMRJ-CQSZACIVSA-N 1 0 392.382 -0.450 20 30 GBEDRO CC[NH+]=C(NCCN1CCCS1(=O)=O)N1CCO[C@H](c2cnn(C)c2)C1 ZINC000261721597 1073955526 /nfs/dbraw/zinc/95/55/26/1073955526.db2.gz ILXNWOCABUQJIW-HNNXBMFYSA-N 1 0 384.506 -0.206 20 30 GBEDRO CC[NH+]=C(NCCN1CCCS1(=O)=O)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000261721599 1073955612 /nfs/dbraw/zinc/95/56/12/1073955612.db2.gz ILXNWOCABUQJIW-OAHLLOKOSA-N 1 0 384.506 -0.206 20 30 GBEDRO C[NH+]=C(NC[C@@H]1CCc2nnc(C)n2C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261722291 1073955855 /nfs/dbraw/zinc/95/58/55/1073955855.db2.gz KXLHOUFAPFAIFW-AWEZNQCLSA-N 1 0 385.476 -0.193 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCc2nnc(C)n2C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261722296 1073955459 /nfs/dbraw/zinc/95/54/59/1073955459.db2.gz KXLHOUFAPFAIFW-CQSZACIVSA-N 1 0 385.476 -0.193 20 30 GBEDRO C[NH+]=C(NC[C@H]1COCCO1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261727614 1073900288 /nfs/dbraw/zinc/90/02/88/1073900288.db2.gz JBXLHYSKQIORIK-AWEZNQCLSA-N 1 0 387.462 -0.887 20 30 GBEDRO C[NH+]=C(NC[C@@H]1COCCO1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261727619 1073900071 /nfs/dbraw/zinc/90/00/71/1073900071.db2.gz JBXLHYSKQIORIK-CQSZACIVSA-N 1 0 387.462 -0.887 20 30 GBEDRO CC[NH+]=C(NCC(=O)N(C)C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261730027 1073955454 /nfs/dbraw/zinc/95/54/54/1073955454.db2.gz JJNJHJASUMEULY-UHFFFAOYSA-N 1 0 386.478 -0.824 20 30 GBEDRO C[NH+]=C(NCc1ccnn1C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261737286 1073955711 /nfs/dbraw/zinc/95/57/11/1073955711.db2.gz KENGUZHEDSMIJF-UHFFFAOYSA-N 1 0 381.462 -0.369 20 30 GBEDRO C[NH+]=C(NCc1nccn1C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261739521 1073955811 /nfs/dbraw/zinc/95/58/11/1073955811.db2.gz KNIKIVBSSFALOZ-UHFFFAOYSA-N 1 0 381.462 -0.369 20 30 GBEDRO C[NH+]=C(NCC(=O)NCc1ccco1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261744605 1073923115 /nfs/dbraw/zinc/92/31/15/1073923115.db2.gz LCZVLCPOVNIMDC-GOSISDBHSA-N 1 0 390.444 -0.219 20 30 GBEDRO C[NH+]=C(NCC(=O)NCc1ccco1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261744608 1073923060 /nfs/dbraw/zinc/92/30/60/1073923060.db2.gz LCZVLCPOVNIMDC-SFHVURJKSA-N 1 0 390.444 -0.219 20 30 GBEDRO C[NH+]=C(NCc1nc(C)no1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261745777 1073922768 /nfs/dbraw/zinc/92/27/68/1073922768.db2.gz LFQXNYFFSBJXPF-UHFFFAOYSA-N 1 0 383.434 -0.411 20 30 GBEDRO C[NH+]=C(NCC(=O)N1CCCCC1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261747695 1073923917 /nfs/dbraw/zinc/92/39/17/1073923917.db2.gz LLDULQUVIRMJEC-GOSISDBHSA-N 1 0 378.477 -0.116 20 30 GBEDRO C[NH+]=C(NCC(=O)N1CCCCC1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261747696 1073924435 /nfs/dbraw/zinc/92/44/35/1073924435.db2.gz LLDULQUVIRMJEC-SFHVURJKSA-N 1 0 378.477 -0.116 20 30 GBEDRO CC[NH+]=C(NCCN1CCOC[C@@H]1C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261753235 1073928732 /nfs/dbraw/zinc/92/87/32/1073928732.db2.gz MBETWQLTSNVLBQ-IFXJQAMLSA-N 1 0 394.520 -0.017 20 30 GBEDRO CC[NH+]=C(NCCN1CCOC[C@@H]1C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261753241 1073928557 /nfs/dbraw/zinc/92/85/57/1073928557.db2.gz MBETWQLTSNVLBQ-LIRRHRJNSA-N 1 0 394.520 -0.017 20 30 GBEDRO C[NH+]=C(NCCN1CCOCC1(C)C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261757851 1073930877 /nfs/dbraw/zinc/93/08/77/1073930877.db2.gz MRIQRWZHDYZTEH-IBGZPJMESA-N 1 0 394.520 -0.017 20 30 GBEDRO C[NH+]=C(NC[C@@H]1CCC[C@H]1O)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261758886 1073956306 /nfs/dbraw/zinc/95/63/06/1073956306.db2.gz CUKIXYVEALQYGE-DZGCQCFKSA-N 1 0 385.490 -0.142 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCC[C@@H]1O)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261758887 1073956458 /nfs/dbraw/zinc/95/64/58/1073956458.db2.gz CUKIXYVEALQYGE-HIFRSBDPSA-N 1 0 385.490 -0.142 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCC[C@H]1O)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261758888 1073956613 /nfs/dbraw/zinc/95/66/13/1073956613.db2.gz CUKIXYVEALQYGE-UKRRQHHQSA-N 1 0 385.490 -0.142 20 30 GBEDRO C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261758889 1073956589 /nfs/dbraw/zinc/95/65/89/1073956589.db2.gz CUKIXYVEALQYGE-ZFWWWQNUSA-N 1 0 385.490 -0.142 20 30 GBEDRO C[NH+]=C(NCCN1CCOCC1(C)C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261758910 1073931466 /nfs/dbraw/zinc/93/14/66/1073931466.db2.gz MRIQRWZHDYZTEH-LJQANCHMSA-N 1 0 394.520 -0.017 20 30 GBEDRO CSCC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(C(C)=O)CC1 ZINC000261761392 637383610 /nfs/dbraw/zinc/38/36/10/637383610.db2.gz RFKKZRCBHRGJLK-AWEZNQCLSA-N 1 0 376.548 -0.106 20 30 GBEDRO CSCC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(C(C)=O)CC1 ZINC000261761393 637383335 /nfs/dbraw/zinc/38/33/35/637383335.db2.gz RFKKZRCBHRGJLK-CQSZACIVSA-N 1 0 376.548 -0.106 20 30 GBEDRO C[NH+]=C(NCc1ccnc(C)n1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261767439 1073933622 /nfs/dbraw/zinc/93/36/22/1073933622.db2.gz NQMILJOIJDEPGC-UHFFFAOYSA-N 1 0 393.473 -0.004 20 30 GBEDRO C[NH+]=C(NCc1nnc2n1CCCCC2)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261773078 1073936180 /nfs/dbraw/zinc/93/61/80/1073936180.db2.gz PJWZVXCWLZJLAV-UHFFFAOYSA-N 1 0 376.509 -0.039 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261773245 1073956632 /nfs/dbraw/zinc/95/66/32/1073956632.db2.gz PLGBYLBSMKELAM-CYBMUJFWSA-N 1 0 397.505 -0.932 20 30 GBEDRO C[NH+]=C(NCc1cnc(N(C)C)n1C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261775939 1073937237 /nfs/dbraw/zinc/93/72/37/1073937237.db2.gz OQIXFCHXKYBRMJ-GOSISDBHSA-N 1 0 390.492 -0.128 20 30 GBEDRO C[NH+]=C(NCc1cnc(N(C)C)n1C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261775942 1072516513 /nfs/dbraw/zinc/51/65/13/1072516513.db2.gz OQIXFCHXKYBRMJ-SFHVURJKSA-N 1 0 390.492 -0.128 20 30 GBEDRO CC[NH+]=C(NCc1noc(C)n1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261782591 1073956516 /nfs/dbraw/zinc/95/65/16/1073956516.db2.gz PLMSUIORJRNGAO-UHFFFAOYSA-N 1 0 397.461 -0.021 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)C(C)(C)C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261782963 1073956656 /nfs/dbraw/zinc/95/66/56/1073956656.db2.gz QEGNSVYQGIYEHB-UHFFFAOYSA-N 1 0 384.506 -0.143 20 30 GBEDRO CC[NH+]=C(NCCN1CCOCC1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261785270 1073950009 /nfs/dbraw/zinc/95/00/09/1073950009.db2.gz PTHATWJIIVNLHT-GOSISDBHSA-N 1 0 380.493 -0.406 20 30 GBEDRO CC[NH+]=C(NCCN1CCOCC1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261785273 1073949971 /nfs/dbraw/zinc/94/99/71/1073949971.db2.gz PTHATWJIIVNLHT-SFHVURJKSA-N 1 0 380.493 -0.406 20 30 GBEDRO C[NH+]=C(NCC1(CS(C)(=O)=O)CC1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261788188 1072526518 /nfs/dbraw/zinc/52/65/18/1072526518.db2.gz QAGFZUPULOOWKH-INIZCTEOSA-N 1 0 399.517 -0.303 20 30 GBEDRO C[NH+]=C(NCC1(CS(C)(=O)=O)CC1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261788194 1073952641 /nfs/dbraw/zinc/95/26/41/1073952641.db2.gz QAGFZUPULOOWKH-MRXNPFEDSA-N 1 0 399.517 -0.303 20 30 GBEDRO C[NH+]=C(NCC(=O)NC(C)C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261788261 1073957552 /nfs/dbraw/zinc/95/75/52/1073957552.db2.gz QAUADIWTYAHBML-UHFFFAOYSA-N 1 0 386.478 -0.778 20 30 GBEDRO C[NH+]=C(NCCNC(=O)c1cccnc1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261791012 1073957666 /nfs/dbraw/zinc/95/76/66/1073957666.db2.gz QXQWDASLVWQUTK-UHFFFAOYSA-N 1 0 384.444 -0.531 20 30 GBEDRO C[NH+]=C(NCc1c[nH]nc1C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261822340 1073957497 /nfs/dbraw/zinc/95/74/97/1073957497.db2.gz URJCMBNFZMCTME-UHFFFAOYSA-N 1 0 381.462 -0.071 20 30 GBEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccnc1)N[C@@H]1CCc2nc(C)nn2C1 ZINC000261826763 1072287879 /nfs/dbraw/zinc/28/78/79/1072287879.db2.gz NZAIOOIGLSDQMX-CYBMUJFWSA-N 1 0 392.489 -0.560 20 30 GBEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccnc1)N[C@H]1CCc2nc(C)nn2C1 ZINC000261826766 1072287964 /nfs/dbraw/zinc/28/79/64/1072287964.db2.gz NZAIOOIGLSDQMX-ZDUSSCGKSA-N 1 0 392.489 -0.560 20 30 GBEDRO C[NH+]=C(NCCn1cc([N+](=O)[O-])cn1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261834573 1073958538 /nfs/dbraw/zinc/95/85/38/1073958538.db2.gz VQNGDFRBYXMGSR-UHFFFAOYSA-N 1 0 375.393 -0.551 20 30 GBEDRO CC[NH+]=C(NCc1ccc(C(N)=O)nc1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261839745 1072330936 /nfs/dbraw/zinc/33/09/36/1072330936.db2.gz WETRWJQOWSQAJQ-UHFFFAOYSA-N 1 0 384.444 -0.272 20 30 GBEDRO C[NH+]=C(NCC1(CS(C)(=O)=O)CC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261841058 1073958564 /nfs/dbraw/zinc/95/85/64/1073958564.db2.gz WIIFEWDMUGNBPA-UHFFFAOYSA-N 1 0 382.490 -0.531 20 30 GBEDRO C[NH+]=C(NCCC(=O)N(C)C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261846466 1073958137 /nfs/dbraw/zinc/95/81/37/1073958137.db2.gz XIAFQWDCFWDZEY-UHFFFAOYSA-N 1 0 386.478 -0.824 20 30 GBEDRO C[NH+]=C(NCc1cnn(C)c1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261847297 1073958446 /nfs/dbraw/zinc/95/84/46/1073958446.db2.gz XMXVMDZWBROPDL-UHFFFAOYSA-N 1 0 381.462 -0.369 20 30 GBEDRO C[NH+]=C(NCCc1nc(C)no1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261854863 1072368550 /nfs/dbraw/zinc/36/85/50/1072368550.db2.gz YNBVDEHENLYQSA-UHFFFAOYSA-N 1 0 397.461 -0.368 20 30 GBEDRO C[NH+]=C(NCC(C)(C)C(N)=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261855137 1073958305 /nfs/dbraw/zinc/95/83/05/1073958305.db2.gz YNVJBPGFHGPKMV-UHFFFAOYSA-N 1 0 386.478 -0.791 20 30 GBEDRO C[NH+]=C(NCCNC(=O)c1ccco1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261855395 1072370854 /nfs/dbraw/zinc/37/08/54/1072370854.db2.gz YRDGBZNTMSWDTR-GOSISDBHSA-N 1 0 390.444 -0.105 20 30 GBEDRO C[NH+]=C(NCCNC(=O)c1ccco1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261855400 1072370890 /nfs/dbraw/zinc/37/08/90/1072370890.db2.gz YRDGBZNTMSWDTR-SFHVURJKSA-N 1 0 390.444 -0.105 20 30 GBEDRO C[NH+]=C(NCCN1CCOC[C@@H]1C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261856301 1072373985 /nfs/dbraw/zinc/37/39/85/1072373985.db2.gz YRKQIJSJELVCIC-SCLBCKFNSA-N 1 0 380.493 -0.407 20 30 GBEDRO C[NH+]=C(NCCN1CCOC[C@@H]1C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261856302 1072373791 /nfs/dbraw/zinc/37/37/91/1072373791.db2.gz YRKQIJSJELVCIC-UGSOOPFHSA-N 1 0 380.493 -0.407 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N1CCN(C[C@H]2CCOC2)CC1 ZINC000261856639 1072372643 /nfs/dbraw/zinc/37/26/43/1072372643.db2.gz XXNZPLPXEGGGGQ-HZPDHXFCSA-N 1 0 387.550 -0.360 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N1CCN(C[C@@H]2CCOC2)CC1 ZINC000261856642 1072373061 /nfs/dbraw/zinc/37/30/61/1072373061.db2.gz XXNZPLPXEGGGGQ-JKSUJKDBSA-N 1 0 387.550 -0.360 20 30 GBEDRO C[NH+]=C(NCCn1cc([N+](=O)[O-])cn1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261857479 1072374165 /nfs/dbraw/zinc/37/41/65/1072374165.db2.gz YUUFQFQSVOBVKC-INIZCTEOSA-N 1 0 392.420 -0.323 20 30 GBEDRO C[NH+]=C(NCCn1cc([N+](=O)[O-])cn1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261857483 1072373952 /nfs/dbraw/zinc/37/39/52/1072373952.db2.gz YUUFQFQSVOBVKC-MRXNPFEDSA-N 1 0 392.420 -0.323 20 30 GBEDRO CC[NH+]=C(NCc1nc(C)no1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261858466 1072378811 /nfs/dbraw/zinc/37/88/11/1072378811.db2.gz YZYDYYRRQDICJX-UHFFFAOYSA-N 1 0 397.461 -0.021 20 30 GBEDRO CC[NH+]=C(NCC1(CO)CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261860854 1073958156 /nfs/dbraw/zinc/95/81/56/1073958156.db2.gz YLHSISBPRMLSNR-UHFFFAOYSA-N 1 0 378.477 -0.177 20 30 GBEDRO C[NH+]=C(NCCC(=O)N1CCOCC1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261863222 1072429548 /nfs/dbraw/zinc/42/95/48/1072429548.db2.gz ZOECMHBSOARDMI-GOSISDBHSA-N 1 0 394.476 -0.879 20 30 GBEDRO C[NH+]=C(NCCC(=O)N1CCOCC1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261863224 1072429850 /nfs/dbraw/zinc/42/98/50/1072429850.db2.gz ZOECMHBSOARDMI-SFHVURJKSA-N 1 0 394.476 -0.879 20 30 GBEDRO CC[NH+]=C(NCCC(=O)N1CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261868548 1073958214 /nfs/dbraw/zinc/95/82/14/1073958214.db2.gz ZIKQMODCKPIZLV-UHFFFAOYSA-N 1 0 391.476 -0.717 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCN(S(C)(=O)=O)C1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261932913 637388544 /nfs/dbraw/zinc/38/85/44/637388544.db2.gz BUCVFKAFUAITMN-GFCCVEGCSA-N 1 0 380.536 -0.648 20 30 GBEDRO C[NH+]=C(NC[C@@H]1CCN(S(C)(=O)=O)C1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261932915 637388426 /nfs/dbraw/zinc/38/84/26/637388426.db2.gz BUCVFKAFUAITMN-LBPRGKRZSA-N 1 0 380.536 -0.648 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)NCC1CCC1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261935926 637388590 /nfs/dbraw/zinc/38/85/90/637388590.db2.gz CLFQXQXLRHAGFQ-UHFFFAOYSA-N 1 0 394.563 -0.210 20 30 GBEDRO CC[NH+]=C(NCCC(=O)N1CCN(C)CC1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261936661 1072746122 /nfs/dbraw/zinc/74/61/22/1072746122.db2.gz CPXBLIKBEZJCOO-UHFFFAOYSA-N 1 0 387.550 -0.375 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCO[C@@H](COC)C1 ZINC000261938116 637388566 /nfs/dbraw/zinc/38/85/66/637388566.db2.gz MKSFBAAURNIWCH-CYBMUJFWSA-N 1 0 380.536 -0.712 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCO[C@H](COC)C1 ZINC000261938118 637388529 /nfs/dbraw/zinc/38/85/29/637388529.db2.gz MKSFBAAURNIWCH-ZDUSSCGKSA-N 1 0 380.536 -0.712 20 30 GBEDRO CC[NH+]=C(NC[C@@H]1COCCO1)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000261939216 1072776255 /nfs/dbraw/zinc/77/62/55/1072776255.db2.gz DFASYAJIQJALST-DLBZAZTESA-N 1 0 381.521 -0.004 20 30 GBEDRO CC[NH+]=C(NC[C@@H]1COCCO1)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000261939218 1072776104 /nfs/dbraw/zinc/77/61/04/1072776104.db2.gz DFASYAJIQJALST-IAGOWNOFSA-N 1 0 381.521 -0.004 20 30 GBEDRO C[NH+]=C(NCc1nnc(C)n1C)N1CCN(c2nccn3cnnc23)[C@H](C)C1 ZINC000261945092 1073959966 /nfs/dbraw/zinc/95/99/66/1073959966.db2.gz FPAJEMYSSTVQCO-GFCCVEGCSA-N 1 0 383.464 -0.153 20 30 GBEDRO C[NH+]=C(NCc1nnc(C)n1C)N1CCN(c2nccn3cnnc23)[C@@H](C)C1 ZINC000261945093 1073959975 /nfs/dbraw/zinc/95/99/75/1073959975.db2.gz FPAJEMYSSTVQCO-LBPRGKRZSA-N 1 0 383.464 -0.153 20 30 GBEDRO CC[NH+]=C(NCCC(=O)N[C@@H]1CCS(=O)(=O)C1)N1CC[C@]2(CCOC2)C1 ZINC000261948761 1072854290 /nfs/dbraw/zinc/85/42/90/1072854290.db2.gz GRGVDFKVDSRIPN-PBHICJAKSA-N 1 0 386.518 -0.242 20 30 GBEDRO CC[NH+]=C(NCCC(=O)N[C@@H]1CCS(=O)(=O)C1)N1CC[C@@]2(CCOC2)C1 ZINC000261948763 1072853795 /nfs/dbraw/zinc/85/37/95/1072853795.db2.gz GRGVDFKVDSRIPN-RHSMWYFYSA-N 1 0 386.518 -0.242 20 30 GBEDRO CC[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261952860 1072895926 /nfs/dbraw/zinc/89/59/26/1072895926.db2.gz HXGXFBCXCHOVRU-UHFFFAOYSA-N 1 0 387.550 -0.375 20 30 GBEDRO Cc1nnc(CNC(=[NH+]C2CC2)N2CCN(CC(=O)N3CCCC3)CC2)n1C ZINC000261956661 1072897291 /nfs/dbraw/zinc/89/72/91/1072897291.db2.gz IXYRZVPKGFIYOR-UHFFFAOYSA-N 1 0 388.520 -0.028 20 30 GBEDRO C[NH+]=C(NCc1nnc(C)n1C)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000261959026 1072920016 /nfs/dbraw/zinc/92/00/16/1072920016.db2.gz JRDXIADVZRLMME-AWEZNQCLSA-N 1 0 376.509 -0.173 20 30 GBEDRO C[NH+]=C(NCc1nnc(C)n1C)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000261959628 1072920432 /nfs/dbraw/zinc/92/04/32/1072920432.db2.gz JRDXIADVZRLMME-CQSZACIVSA-N 1 0 376.509 -0.173 20 30 GBEDRO CC[NH+]=C(NCCS(=O)(=O)NC(C)C)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261963559 637388459 /nfs/dbraw/zinc/38/84/59/637388459.db2.gz KWTRYNSUVHIPPE-UHFFFAOYSA-N 1 0 382.552 -0.211 20 30 GBEDRO C[NH+]=C(NCc1nnc2n1CCC2)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000261965354 1072924088 /nfs/dbraw/zinc/92/40/88/1072924088.db2.gz LJNBCAVQOHYNCW-HNNXBMFYSA-N 1 0 388.520 -0.072 20 30 GBEDRO C[NH+]=C(NCc1nnc2n1CCC2)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000261965357 1072923938 /nfs/dbraw/zinc/92/39/38/1072923938.db2.gz LJNBCAVQOHYNCW-OAHLLOKOSA-N 1 0 388.520 -0.072 20 30 GBEDRO CC[NH+]=C(NCCN1CCCS1(=O)=O)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261968353 637389128 /nfs/dbraw/zinc/38/91/28/637389128.db2.gz MBPRFRNIYOUBEL-UHFFFAOYSA-N 1 0 380.536 -0.504 20 30 GBEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCO[C@H](COC)C1 ZINC000261968442 637359996 /nfs/dbraw/zinc/35/99/96/637359996.db2.gz QAYOVVSSKLETFY-HNNXBMFYSA-N 1 0 376.523 -0.029 20 30 GBEDRO CC[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCO[C@@H](COC)C1 ZINC000261968444 637389213 /nfs/dbraw/zinc/38/92/13/637389213.db2.gz QAYOVVSSKLETFY-OAHLLOKOSA-N 1 0 376.523 -0.029 20 30 GBEDRO C[NH+]=C(NCc1nnc2n1CCCC2)N1CCN(CCC(=O)N(C)C)CC1 ZINC000261969330 1072930866 /nfs/dbraw/zinc/93/08/66/1072930866.db2.gz MJKFFIAODAUNDU-UHFFFAOYSA-N 1 0 376.509 -0.214 20 30 GBEDRO CC[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261971663 637389348 /nfs/dbraw/zinc/38/93/48/637389348.db2.gz MXSIJCSSMSCJQB-CYBMUJFWSA-N 1 0 394.563 -0.115 20 30 GBEDRO C[NH+]=C(NCc1cccc(S(N)(=O)=O)c1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261978919 530211777 /nfs/dbraw/zinc/21/17/77/530211777.db2.gz OKMQJHQSXANNGY-UHFFFAOYSA-N 1 0 388.515 -0.082 20 30 GBEDRO C[NH+]=C(NCc1ccc(S(N)(=O)=O)s1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261982003 530211482 /nfs/dbraw/zinc/21/14/82/530211482.db2.gz PAPRGSSUIIBDFO-UHFFFAOYSA-N 1 0 394.544 -0.020 20 30 GBEDRO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261982637 637389145 /nfs/dbraw/zinc/38/91/45/637389145.db2.gz PGSVVNZEPBOQNT-UHFFFAOYSA-N 1 0 394.563 -0.258 20 30 GBEDRO C=CC[NH+]=C(NCc1nnc(C)n1C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000261983404 1072937652 /nfs/dbraw/zinc/93/76/52/1072937652.db2.gz PMCWVPXAEJPTDI-UHFFFAOYSA-N 1 0 385.476 -0.329 20 30 GBEDRO CCC(=O)N1CC[C@@H](NC(NCCS(=O)(=O)N2CCSCC2)=[NH+]C)C1 ZINC000261993736 637389238 /nfs/dbraw/zinc/38/92/38/637389238.db2.gz RXUSQYSTFAVUNC-CYBMUJFWSA-N 1 0 391.563 -0.459 20 30 GBEDRO CCC(=O)N1CC[C@H](NC(NCCS(=O)(=O)N2CCSCC2)=[NH+]C)C1 ZINC000261993737 637389081 /nfs/dbraw/zinc/38/90/81/637389081.db2.gz RXUSQYSTFAVUNC-ZDUSSCGKSA-N 1 0 391.563 -0.459 20 30 GBEDRO CC(=O)N1CCN(C(NCc2nnc(C)n2C)=[NH+]CCN2CCOCC2)CC1 ZINC000261997688 1072268820 /nfs/dbraw/zinc/26/88/20/1072268820.db2.gz SWCYIUDZERNMPK-UHFFFAOYSA-N 1 0 392.508 -0.935 20 30 GBEDRO CC[NH+]=C(NC[C@H]1CCN(S(C)(=O)=O)C1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262000289 637389174 /nfs/dbraw/zinc/38/91/74/637389174.db2.gz UCOBMQXKQLHXPK-CYBMUJFWSA-N 1 0 394.563 -0.258 20 30 GBEDRO CC[NH+]=C(NC[C@@H]1CCN(S(C)(=O)=O)C1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262000290 637389163 /nfs/dbraw/zinc/38/91/63/637389163.db2.gz UCOBMQXKQLHXPK-ZDUSSCGKSA-N 1 0 394.563 -0.258 20 30 GBEDRO [NH2+]=C(NCCNS(=O)(=O)c1ccccc1)N1CCN(c2ncccn2)CC1 ZINC000262002879 1072973469 /nfs/dbraw/zinc/97/34/69/1072973469.db2.gz QKOOPZAGLAGXPG-UHFFFAOYSA-N 1 0 389.485 -0.108 20 30 GBEDRO C[NH+]=C(NCc1nnc(C)n1C)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000262003455 1072275451 /nfs/dbraw/zinc/27/54/51/1072275451.db2.gz UYSWGCCYQMZUFJ-UHFFFAOYSA-N 1 0 376.509 -0.171 20 30 GBEDRO [NH2+]=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)N1CCSCC1 ZINC000262004518 1072978967 /nfs/dbraw/zinc/97/89/67/1072978967.db2.gz RBAHDMYXQORESF-UHFFFAOYSA-N 1 0 398.558 -0.103 20 30 GBEDRO [NH2+]=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)N1CCOCC1 ZINC000262007308 1072991965 /nfs/dbraw/zinc/99/19/65/1072991965.db2.gz RYMUHEKTUOSACT-UHFFFAOYSA-N 1 0 382.490 -0.820 20 30 GBEDRO Cc1nnc(CNC(=[NH+]C2CC2)N2CCN(c3nccn(C)c3=O)CC2)n1C ZINC000262007336 1072991953 /nfs/dbraw/zinc/99/19/53/1072991953.db2.gz VXHLSFUNGFNNOE-UHFFFAOYSA-N 1 0 385.476 -0.353 20 30 GBEDRO [NH2+]=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCOCC1 ZINC000262010455 1073961045 /nfs/dbraw/zinc/96/10/45/1073961045.db2.gz TZCUZARXNWHJKP-UHFFFAOYSA-N 1 0 382.486 -0.005 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262012586 637390073 /nfs/dbraw/zinc/39/00/73/637390073.db2.gz WXPLDTMPMFHUEN-GFCCVEGCSA-N 1 0 380.536 -0.505 20 30 GBEDRO NS(=O)(=O)c1cccc(CNC(=[NH2+])N2CCN(c3ncccn3)CC2)c1 ZINC000262013744 1073960909 /nfs/dbraw/zinc/96/09/09/1073960909.db2.gz VEHYDNWZGXJDMB-UHFFFAOYSA-N 1 0 375.458 -0.239 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N[C@@H]1CCc2nc(COC)nn2C1 ZINC000262021873 1073013083 /nfs/dbraw/zinc/01/30/83/1073013083.db2.gz ZARAVBYDMYEXBZ-CHWSQXEVSA-N 1 0 399.521 -0.672 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)N[C@H]1CCc2nc(COC)nn2C1 ZINC000262021875 1073013340 /nfs/dbraw/zinc/01/33/40/1073013340.db2.gz ZARAVBYDMYEXBZ-QWHCGFSZSA-N 1 0 399.521 -0.672 20 30 GBEDRO C[NH+]=C(NCc1ccc(S(N)(=O)=O)cc1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262026533 530211553 /nfs/dbraw/zinc/21/15/53/530211553.db2.gz ZVBORFDBULIJEK-UHFFFAOYSA-N 1 0 388.515 -0.082 20 30 GBEDRO NS(=O)(=O)c1ccc(CNC(=[NH2+])N2CCN(c3ncccn3)CC2)s1 ZINC000262176882 530211921 /nfs/dbraw/zinc/21/19/21/530211921.db2.gz BDMSVWDKXWOXQT-UHFFFAOYSA-N 1 0 381.487 -0.178 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C1CC1)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000262201714 1073311882 /nfs/dbraw/zinc/31/18/82/1073311882.db2.gz HLAPCISXXRJIBP-UHFFFAOYSA-N 1 0 378.521 -0.187 20 30 GBEDRO CS(=O)(=O)N1CCCC[C@H]1CNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000262201976 1073311617 /nfs/dbraw/zinc/31/16/17/1073311617.db2.gz AYCJRVLMZPNJAJ-AWEZNQCLSA-N 1 0 381.506 -0.273 20 30 GBEDRO CS(=O)(=O)N1CCCC[C@@H]1CNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000262201980 1073311528 /nfs/dbraw/zinc/31/15/28/1073311528.db2.gz AYCJRVLMZPNJAJ-CQSZACIVSA-N 1 0 381.506 -0.273 20 30 GBEDRO C=C(C)C[NH+]=C(NCC(=O)N(C)C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262241499 1072439570 /nfs/dbraw/zinc/43/95/70/1072439570.db2.gz AAAQRXVXQPNXFH-UHFFFAOYSA-N 1 0 375.477 -0.488 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCCO1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262242650 1072439713 /nfs/dbraw/zinc/43/97/13/1072439713.db2.gz AFRUQHIRPWDLRE-HOTGVXAUSA-N 1 0 395.504 -0.478 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCCO1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262242652 1073325883 /nfs/dbraw/zinc/32/58/83/1073325883.db2.gz AFRUQHIRPWDLRE-JKSUJKDBSA-N 1 0 395.504 -0.478 20 30 GBEDRO C[C@@H]1CCN(/C(NCC(=O)N(C)C)=[NH+]/CC(=O)N(C)C)C[C@@H]1n1ccnc1 ZINC000262250255 1073329111 /nfs/dbraw/zinc/32/91/11/1073329111.db2.gz BVTHIDZZKLDCFP-CABCVRRESA-N 1 0 377.493 -0.112 20 30 GBEDRO C[C@@H]1CCN(/C(NCC(=O)N(C)C)=[NH+]/CC(=O)N(C)C)C[C@H]1n1ccnc1 ZINC000262250259 1073329064 /nfs/dbraw/zinc/32/90/64/1073329064.db2.gz BVTHIDZZKLDCFP-HUUCEWRRSA-N 1 0 377.493 -0.112 20 30 GBEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCN(c2ccccn2)CC1 ZINC000262256112 1073331801 /nfs/dbraw/zinc/33/18/01/1073331801.db2.gz CTXGHFWNWOGNIW-UHFFFAOYSA-N 1 0 375.477 -0.674 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C1CCCC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262257895 1073332495 /nfs/dbraw/zinc/33/24/95/1073332495.db2.gz DCMFTCMQDFGYEH-UHFFFAOYSA-N 1 0 389.504 -0.121 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCOC1)N1CCN(c2ncc(F)cn2)CC1 ZINC000262264650 1073964477 /nfs/dbraw/zinc/96/44/77/1073964477.db2.gz FMQIPFQDVIEKQX-AWEZNQCLSA-N 1 0 393.467 -0.192 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@H]1CCOC1)N1CCN(c2ncc(F)cn2)CC1 ZINC000262264651 1073964164 /nfs/dbraw/zinc/96/41/64/1073964164.db2.gz FMQIPFQDVIEKQX-CQSZACIVSA-N 1 0 393.467 -0.192 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCCO1)N1CCN(c2ncc(F)cn2)CC1 ZINC000262267853 1073964430 /nfs/dbraw/zinc/96/44/30/1073964430.db2.gz GCEQIEAQUQJPCF-HNNXBMFYSA-N 1 0 393.467 -0.050 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@H]1CCCO1)N1CCN(c2ncc(F)cn2)CC1 ZINC000262267854 1073964386 /nfs/dbraw/zinc/96/43/86/1073964386.db2.gz GCEQIEAQUQJPCF-OAHLLOKOSA-N 1 0 393.467 -0.050 20 30 GBEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCC[C@H](C2(C)OCCO2)C1 ZINC000262269926 1072451474 /nfs/dbraw/zinc/45/14/74/1072451474.db2.gz GNYVHCVXGGHVNH-AWEZNQCLSA-N 1 0 383.493 -0.417 20 30 GBEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCC[C@@H](C2(C)OCCO2)C1 ZINC000262269927 1072451202 /nfs/dbraw/zinc/45/12/02/1072451202.db2.gz GNYVHCVXGGHVNH-CQSZACIVSA-N 1 0 383.493 -0.417 20 30 GBEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCN(C(=O)c2ccco2)CC1 ZINC000262279374 1073351374 /nfs/dbraw/zinc/35/13/74/1073351374.db2.gz IQRAWIFVHHNYJV-UHFFFAOYSA-N 1 0 392.460 -0.841 20 30 GBEDRO CN(C)C(=O)CNC(NCC(=O)N(C)C)=[NH+][C@@H]1CCO[C@]2(CCSC2)C1 ZINC000262282089 1072456305 /nfs/dbraw/zinc/45/63/05/1072456305.db2.gz JGNXEOHXTNWPAS-CXAGYDPISA-N 1 0 385.534 -0.247 20 30 GBEDRO CN(C)C(=O)CNC(NCC(=O)N(C)C)=[NH+][C@@H]1CCO[C@@]2(CCSC2)C1 ZINC000262282092 1072456182 /nfs/dbraw/zinc/45/61/82/1072456182.db2.gz JGNXEOHXTNWPAS-DYVFJYSZSA-N 1 0 385.534 -0.247 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@H]1CCOC1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000262285571 1073964524 /nfs/dbraw/zinc/96/45/24/1073964524.db2.gz KBNZRNQBNHIGFA-GDBMZVCRSA-N 1 0 378.477 -0.136 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCOC1)N1CCO[C@@H](c2cnn(C)c2)C1 ZINC000262285573 1073964194 /nfs/dbraw/zinc/96/41/94/1073964194.db2.gz KBNZRNQBNHIGFA-GOEBONIOSA-N 1 0 378.477 -0.136 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCOC1)N1CCO[C@H](c2cnn(C)c2)C1 ZINC000262285576 1073964505 /nfs/dbraw/zinc/96/45/05/1073964505.db2.gz KBNZRNQBNHIGFA-HOCLYGCPSA-N 1 0 378.477 -0.136 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@H]1CCOC1)N1CCO[C@H](c2cnn(C)c2)C1 ZINC000262285579 1073964249 /nfs/dbraw/zinc/96/42/49/1073964249.db2.gz KBNZRNQBNHIGFA-ZBFHGGJFSA-N 1 0 378.477 -0.136 20 30 GBEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCN(c2ncccc2F)CC1 ZINC000262289820 1072459666 /nfs/dbraw/zinc/45/96/66/1072459666.db2.gz LAJGWMJMYBSINJ-UHFFFAOYSA-N 1 0 393.467 -0.535 20 30 GBEDRO Cc1ccnc(N2CCN(/C(NCC(=O)N(C)C)=[NH+]\CC(=O)N(C)C)CC2)c1 ZINC000262291675 1073366620 /nfs/dbraw/zinc/36/66/20/1073366620.db2.gz LKTMPTFDJFJCMA-UHFFFAOYSA-N 1 0 389.504 -0.366 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C1CCOCC1)N1CC[C@H](NC(=O)NC2CC2)C1 ZINC000262293118 1073367089 /nfs/dbraw/zinc/36/70/89/1073367089.db2.gz LRDPMIXCFPGBDA-HNNXBMFYSA-N 1 0 380.493 -0.265 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C1CCOCC1)N1CC[C@@H](NC(=O)NC2CC2)C1 ZINC000262293122 1073367077 /nfs/dbraw/zinc/36/70/77/1073367077.db2.gz LRDPMIXCFPGBDA-OAHLLOKOSA-N 1 0 380.493 -0.265 20 30 GBEDRO C[C@@H]1CN(C(NCC(=O)N(C)C)=[NH+]C2CC2)CCN1c1nccn2cnnc12 ZINC000262296598 1073965482 /nfs/dbraw/zinc/96/54/82/1073965482.db2.gz MMQPTFRBPFAIKI-CYBMUJFWSA-N 1 0 385.476 -0.169 20 30 GBEDRO C[C@H]1CN(C(NCC(=O)N(C)C)=[NH+]C2CC2)CCN1c1nccn2cnnc12 ZINC000262296600 1073965464 /nfs/dbraw/zinc/96/54/64/1073965464.db2.gz MMQPTFRBPFAIKI-ZDUSSCGKSA-N 1 0 385.476 -0.169 20 30 GBEDRO CC(C)C[NH+]=C(NCC(=O)N(C)C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262297619 1073369594 /nfs/dbraw/zinc/36/95/94/1073369594.db2.gz MTIYWIJVSMPNNP-UHFFFAOYSA-N 1 0 377.493 -0.408 20 30 GBEDRO C[NH+]=C(NCC(=O)N(C)C)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 ZINC000262298803 1073369138 /nfs/dbraw/zinc/36/91/38/1073369138.db2.gz ZCEGLYAHEXKWGD-HZPDHXFCSA-N 1 0 380.537 -0.228 20 30 GBEDRO C[NH+]=C(NCC(=O)N(C)C)N1CCN(CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000262298809 1073369656 /nfs/dbraw/zinc/36/96/56/1073369656.db2.gz ZCEGLYAHEXKWGD-IYBDPMFKSA-N 1 0 380.537 -0.228 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C1CC1)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000262303862 1073965314 /nfs/dbraw/zinc/96/53/14/1073965314.db2.gz OGBNHHDUHMEJRI-UHFFFAOYSA-N 1 0 398.489 -0.682 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCCO1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262307639 1073965242 /nfs/dbraw/zinc/96/52/42/1073965242.db2.gz PBMSBEYBVJKQBQ-HNNXBMFYSA-N 1 0 391.476 -0.719 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@H]1CCCO1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262307642 1073965362 /nfs/dbraw/zinc/96/53/62/1073965362.db2.gz PBMSBEYBVJKQBQ-OAHLLOKOSA-N 1 0 391.476 -0.719 20 30 GBEDRO CC(C)NC(=O)CNC(=[NH+]CC(=O)N(C)C)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262310119 1073372577 /nfs/dbraw/zinc/37/25/77/1073372577.db2.gz PPWXZGPIEYFORV-UHFFFAOYSA-N 1 0 389.522 -0.946 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]CCNS(C)(=O)=O)N1CCC2(C1)CCOCC2 ZINC000262311201 1073372212 /nfs/dbraw/zinc/37/22/12/1073372212.db2.gz PSQHEQZHIIPGCK-UHFFFAOYSA-N 1 0 389.522 -0.928 20 30 GBEDRO NS(=O)(=O)c1ccccc1CNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000262312431 1073965233 /nfs/dbraw/zinc/96/52/33/1073965233.db2.gz ODGWSNVBNRVLRK-UHFFFAOYSA-N 1 0 375.458 -0.239 20 30 GBEDRO CCNS(=O)(=O)[C@H]1CCN(C(NCC(=O)N(C)C)=[NH+]C2CCOCC2)C1 ZINC000262314159 1072464858 /nfs/dbraw/zinc/46/48/58/1072464858.db2.gz QHHHTHFCCBFHLT-AWEZNQCLSA-N 1 0 389.522 -0.787 20 30 GBEDRO CCNS(=O)(=O)[C@@H]1CCN(C(NCC(=O)N(C)C)=[NH+]C2CCOCC2)C1 ZINC000262314164 1072464673 /nfs/dbraw/zinc/46/46/73/1072464673.db2.gz QHHHTHFCCBFHLT-CQSZACIVSA-N 1 0 389.522 -0.787 20 30 GBEDRO CC(C)N1C(=O)CN(/C(NCC(=O)N(C)C)=[NH+]/CC(=O)N(C)C)CC1(C)C ZINC000262314238 1072465057 /nfs/dbraw/zinc/46/50/57/1072465057.db2.gz QJNJRSVAHHDFQZ-UHFFFAOYSA-N 1 0 382.509 -0.560 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCOC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262318055 1073965297 /nfs/dbraw/zinc/96/52/97/1073965297.db2.gz RFMYSORWQBKJES-AWEZNQCLSA-N 1 0 391.476 -0.861 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@H]1CCOC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262318056 1073965309 /nfs/dbraw/zinc/96/53/09/1073965309.db2.gz RFMYSORWQBKJES-CQSZACIVSA-N 1 0 391.476 -0.861 20 30 GBEDRO C[C@@H](C(=O)N1CCCC1)N1CCN(C(NCC(=O)N(C)C)=[NH+]C2CC2)CC1 ZINC000262320532 1072465907 /nfs/dbraw/zinc/46/59/07/1072465907.db2.gz RVSOKXULAHIDJH-HNNXBMFYSA-N 1 0 378.521 -0.189 20 30 GBEDRO C[C@H](C(=O)N1CCCC1)N1CCN(C(NCC(=O)N(C)C)=[NH+]C2CC2)CC1 ZINC000262320533 1072465595 /nfs/dbraw/zinc/46/55/95/1072465595.db2.gz RVSOKXULAHIDJH-OAHLLOKOSA-N 1 0 378.521 -0.189 20 30 GBEDRO NS(=O)(=O)c1ccc(CCNC(=[NH2+])N2CCN(c3ncccn3)CC2)cc1 ZINC000262323170 1073965306 /nfs/dbraw/zinc/96/53/06/1073965306.db2.gz QQOGYQVZWSWMTG-UHFFFAOYSA-N 1 0 389.485 -0.197 20 30 GBEDRO CN(C)C(=O)CNC(NC[C@H]1CCCN1S(C)(=O)=O)=[NH+]C1CCOCC1 ZINC000262323576 1072466551 /nfs/dbraw/zinc/46/65/51/1072466551.db2.gz SNNXUVHCJRGRPH-CQSZACIVSA-N 1 0 389.522 -0.787 20 30 GBEDRO CC[NH+]=C(NCC(=O)N(C)C)N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 ZINC000262325409 1073374453 /nfs/dbraw/zinc/37/44/53/1073374453.db2.gz TUAFUJPXPMWBTM-AWEZNQCLSA-N 1 0 389.522 -0.834 20 30 GBEDRO CC[NH+]=C(NCC(=O)N(C)C)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 ZINC000262325410 1073373928 /nfs/dbraw/zinc/37/39/28/1073373928.db2.gz TUAFUJPXPMWBTM-CQSZACIVSA-N 1 0 389.522 -0.834 20 30 GBEDRO CC(C)C[NH+]=C(NCC(=O)N(C)C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000262327900 1073374804 /nfs/dbraw/zinc/37/48/04/1073374804.db2.gz UKJVPYHYYWSEEB-GOSISDBHSA-N 1 0 380.493 -0.014 20 30 GBEDRO CC(C)C[NH+]=C(NCC(=O)N(C)C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000262327901 1073374814 /nfs/dbraw/zinc/37/48/14/1073374814.db2.gz UKJVPYHYYWSEEB-SFHVURJKSA-N 1 0 380.493 -0.014 20 30 GBEDRO CC[C@H](C)[NH+]=C(NCC(=O)N(C)C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262327935 1073374628 /nfs/dbraw/zinc/37/46/28/1073374628.db2.gz ULTMUQMSKYHPMO-AWEZNQCLSA-N 1 0 377.493 -0.265 20 30 GBEDRO CC[C@@H](C)[NH+]=C(NCC(=O)N(C)C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262327936 1072467585 /nfs/dbraw/zinc/46/75/85/1072467585.db2.gz ULTMUQMSKYHPMO-CQSZACIVSA-N 1 0 377.493 -0.265 20 30 GBEDRO CC(C)(C(N)=O)N1CCN(C(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C2CC2)CC1 ZINC000262329100 1072466532 /nfs/dbraw/zinc/46/65/32/1072466532.db2.gz AOKTWOVNMBITCD-CYBMUJFWSA-N 1 0 385.534 -0.589 20 30 GBEDRO CC(C)(C(N)=O)N1CCN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C2CC2)CC1 ZINC000262329102 1073375046 /nfs/dbraw/zinc/37/50/46/1073375046.db2.gz AOKTWOVNMBITCD-ZDUSSCGKSA-N 1 0 385.534 -0.589 20 30 GBEDRO CN(C)C(=O)CNC(NC[C@H]1COC2(CCOCC2)O1)=[NH+]C1CCOCC1 ZINC000262329725 1073374964 /nfs/dbraw/zinc/37/49/64/1073374964.db2.gz UUHIVMJEGNUNGI-HNNXBMFYSA-N 1 0 384.477 -0.289 20 30 GBEDRO CN(C)C(=O)CNC(NC[C@@H]1COC2(CCOCC2)O1)=[NH+]C1CCOCC1 ZINC000262329727 1072468336 /nfs/dbraw/zinc/46/83/36/1072468336.db2.gz UUHIVMJEGNUNGI-OAHLLOKOSA-N 1 0 384.477 -0.289 20 30 GBEDRO CCNS(=O)(=O)[C@@H]1CCN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C2CC2)C1 ZINC000262329833 637366917 /nfs/dbraw/zinc/36/69/17/637366917.db2.gz ASOIXWAGAFZROP-GXTWGEPZSA-N 1 0 392.547 -0.457 20 30 GBEDRO CCNS(=O)(=O)[C@@H]1CCN(C(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C2CC2)C1 ZINC000262329836 637367083 /nfs/dbraw/zinc/36/70/83/637367083.db2.gz ASOIXWAGAFZROP-TZMCWYRMSA-N 1 0 392.547 -0.457 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCOC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262330578 1073375809 /nfs/dbraw/zinc/37/58/09/1073375809.db2.gz UWEUPTWCTXXSPK-HOTGVXAUSA-N 1 0 395.504 -0.620 20 30 GBEDRO CN(C)C(=O)CNC(=[NH+]C[C@@H]1CCOC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262330587 1072467594 /nfs/dbraw/zinc/46/75/94/1072467594.db2.gz UWEUPTWCTXXSPK-JKSUJKDBSA-N 1 0 395.504 -0.620 20 30 GBEDRO O=C1CN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C2CCOCC2)CCN1C1CC1 ZINC000262333419 1073377522 /nfs/dbraw/zinc/37/75/22/1073377522.db2.gz BJWJJKDXPQVGLH-AWEZNQCLSA-N 1 0 398.529 -0.148 20 30 GBEDRO O=C1CN(C(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C2CCOCC2)CCN1C1CC1 ZINC000262333420 1073377362 /nfs/dbraw/zinc/37/73/62/1073377362.db2.gz BJWJJKDXPQVGLH-CQSZACIVSA-N 1 0 398.529 -0.148 20 30 GBEDRO CN(C)C(=O)CN/C(=[NH+]/CC(=O)N(C)C)N1CCN(c2cccs2)CC1 ZINC000262336518 1072469445 /nfs/dbraw/zinc/46/94/45/1072469445.db2.gz WFHSACHVWVUSLE-UHFFFAOYSA-N 1 0 380.518 -0.008 20 30 GBEDRO C[NH+]=C(N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262339490 1072471077 /nfs/dbraw/zinc/47/10/77/1072471077.db2.gz CISVIUHBYMHDQN-CGTJXYLNSA-N 1 0 393.532 -0.148 20 30 GBEDRO C[NH+]=C(N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262339492 1072470804 /nfs/dbraw/zinc/47/08/04/1072470804.db2.gz CISVIUHBYMHDQN-JQHSSLGASA-N 1 0 393.532 -0.148 20 30 GBEDRO Cn1cc(N2CCN(C(NC[C@H]3CCS(=O)(=O)C3)=[NH+]C3CC3)CC2=O)cn1 ZINC000262340897 1073965266 /nfs/dbraw/zinc/96/52/66/1073965266.db2.gz CPJLKELIYUVPNV-CYBMUJFWSA-N 1 0 394.501 -0.389 20 30 GBEDRO Cn1cc(N2CCN(C(NC[C@@H]3CCS(=O)(=O)C3)=[NH+]C3CC3)CC2=O)cn1 ZINC000262340899 1073965216 /nfs/dbraw/zinc/96/52/16/1073965216.db2.gz CPJLKELIYUVPNV-ZDUSSCGKSA-N 1 0 394.501 -0.389 20 30 GBEDRO C=C(C)C[NH+]=C(NCC(=O)N(C)C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000262349446 1073397202 /nfs/dbraw/zinc/39/72/02/1073397202.db2.gz YNQAALAOKSALSE-GOSISDBHSA-N 1 0 378.477 -0.094 20 30 GBEDRO C=C(C)C[NH+]=C(NCC(=O)N(C)C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000262349451 1073397515 /nfs/dbraw/zinc/39/75/15/1073397515.db2.gz YNQAALAOKSALSE-SFHVURJKSA-N 1 0 378.477 -0.094 20 30 GBEDRO O=C1CC[C@@H]2CN(C(NC[C@@H]3CCS(=O)(=O)C3)=[NH+]C[C@H]3CCCO3)CCN12 ZINC000262353976 1073401868 /nfs/dbraw/zinc/40/18/68/1073401868.db2.gz FQDPORNBJDLHTB-ARFHVFGLSA-N 1 0 398.529 -0.148 20 30 GBEDRO O=C1CC[C@@H]2CN(C(NC[C@@H]3CCS(=O)(=O)C3)=[NH+]C[C@@H]3CCCO3)CCN12 ZINC000262353982 1072504263 /nfs/dbraw/zinc/50/42/63/1072504263.db2.gz FQDPORNBJDLHTB-XHSDSOJGSA-N 1 0 398.529 -0.148 20 30 GBEDRO C=CC[NH+]=C(NCC(=O)N(C)C)N1CCN(c2nccn3cnnc23)[C@@H](C)C1 ZINC000262354027 1073966319 /nfs/dbraw/zinc/96/63/19/1073966319.db2.gz ZIZXSVGLDUTVIF-AWEZNQCLSA-N 1 0 385.476 -0.145 20 30 GBEDRO C=CC[NH+]=C(NCC(=O)N(C)C)N1CCN(c2nccn3cnnc23)[C@H](C)C1 ZINC000262354028 1073966222 /nfs/dbraw/zinc/96/62/22/1073966222.db2.gz ZIZXSVGLDUTVIF-CQSZACIVSA-N 1 0 385.476 -0.145 20 30 GBEDRO CCNS(=O)(=O)[C@@H]1CCN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C(C)C)C1 ZINC000262363163 637367553 /nfs/dbraw/zinc/36/75/53/637367553.db2.gz HERROHKOFSFHQW-UONOGXRCSA-N 1 0 394.563 -0.211 20 30 GBEDRO CCNS(=O)(=O)[C@@H]1CCN(C(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C(C)C)C1 ZINC000262363164 637405118 /nfs/dbraw/zinc/40/51/18/637405118.db2.gz HERROHKOFSFHQW-ZIAGYGMSSA-N 1 0 394.563 -0.211 20 30 GBEDRO CC(=O)N1CCN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCCO2)CC1 ZINC000262365031 1073435549 /nfs/dbraw/zinc/43/55/49/1073435549.db2.gz HMYWGGWJXVHACE-HOTGVXAUSA-N 1 0 386.518 -0.290 20 30 GBEDRO CC(=O)N1CCN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@H]2CCCO2)CC1 ZINC000262365038 1072522751 /nfs/dbraw/zinc/52/27/51/1072522751.db2.gz HMYWGGWJXVHACE-JKSUJKDBSA-N 1 0 386.518 -0.290 20 30 GBEDRO CS(=O)(=O)NCCNC(=[NH+]C[C@H]1CCS(=O)(=O)C1)N1CCCCC1 ZINC000262368950 637405024 /nfs/dbraw/zinc/40/50/24/637405024.db2.gz IFBKHGDVNQIXNY-CYBMUJFWSA-N 1 0 380.536 -0.598 20 30 GBEDRO CS(=O)(=O)NCCNC(=[NH+]C[C@@H]1CCS(=O)(=O)C1)N1CCCCC1 ZINC000262368954 637367674 /nfs/dbraw/zinc/36/76/74/637367674.db2.gz IFBKHGDVNQIXNY-ZDUSSCGKSA-N 1 0 380.536 -0.598 20 30 GBEDRO CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262372929 1073966294 /nfs/dbraw/zinc/96/62/94/1073966294.db2.gz IXXUIBAEPGRONB-AWEZNQCLSA-N 1 0 396.517 -0.143 20 30 GBEDRO CC(C)[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262372930 1073965958 /nfs/dbraw/zinc/96/59/58/1073965958.db2.gz IXXUIBAEPGRONB-CQSZACIVSA-N 1 0 396.517 -0.143 20 30 GBEDRO CC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)NC[C@H]1CCCN1S(C)(=O)=O ZINC000262374318 637405408 /nfs/dbraw/zinc/40/54/08/637405408.db2.gz JDHKIXJAMUMDGQ-CHWSQXEVSA-N 1 0 380.536 -0.600 20 30 GBEDRO CC[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000262374321 637405251 /nfs/dbraw/zinc/40/52/51/637405251.db2.gz JDHKIXJAMUMDGQ-QWHCGFSZSA-N 1 0 380.536 -0.600 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCN(C(C)=O)CC1 ZINC000262376592 637405166 /nfs/dbraw/zinc/40/51/66/637405166.db2.gz JQWLKIOHAXGRHN-UHFFFAOYSA-N 1 0 377.536 -0.896 20 30 GBEDRO CC[NH+]=C(NC[C@]1(O)CCSC1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262388087 1073450993 /nfs/dbraw/zinc/45/09/93/1073450993.db2.gz LQANMWLFNNTBEP-GOSISDBHSA-N 1 0 399.561 -0.704 20 30 GBEDRO CC[NH+]=C(NC[C@@]1(O)CCSC1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262388088 1073450951 /nfs/dbraw/zinc/45/09/51/1073450951.db2.gz LQANMWLFNNTBEP-SFHVURJKSA-N 1 0 399.561 -0.704 20 30 GBEDRO CCN1CCN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCCO2)CC1=O ZINC000262391974 1072557592 /nfs/dbraw/zinc/55/75/92/1072557592.db2.gz MJLHBYBLOXVDDS-GJZGRUSLSA-N 1 0 386.518 -0.290 20 30 GBEDRO CCN1CCN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@H]2CCCO2)CC1=O ZINC000262391976 1073454200 /nfs/dbraw/zinc/45/42/00/1073454200.db2.gz MJLHBYBLOXVDDS-LSDHHAIUSA-N 1 0 386.518 -0.290 20 30 GBEDRO CCC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262402927 1073967141 /nfs/dbraw/zinc/96/71/41/1073967141.db2.gz NZADNQIFFBTCTE-AWEZNQCLSA-N 1 0 396.517 -0.141 20 30 GBEDRO CCC[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262402930 1073966885 /nfs/dbraw/zinc/96/68/85/1073966885.db2.gz NZADNQIFFBTCTE-CQSZACIVSA-N 1 0 396.517 -0.141 20 30 GBEDRO O=C1CN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCOC2)CCN1C1CC1 ZINC000262414431 1072575081 /nfs/dbraw/zinc/57/50/81/1072575081.db2.gz PWJIKSVYWQTIAU-GJZGRUSLSA-N 1 0 398.529 -0.290 20 30 GBEDRO O=C1CN(C(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCOC2)CCN1C1CC1 ZINC000262414433 1073470990 /nfs/dbraw/zinc/47/09/90/1073470990.db2.gz PWJIKSVYWQTIAU-LSDHHAIUSA-N 1 0 398.529 -0.290 20 30 GBEDRO C=CCNC(=[NH+]C[C@@H]1CCS(=O)(=O)C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262414618 1073966677 /nfs/dbraw/zinc/96/66/77/1073966677.db2.gz PZXQTTYNHLGOGZ-AWEZNQCLSA-N 1 0 394.501 -0.365 20 30 GBEDRO C=CCNC(=[NH+]C[C@H]1CCS(=O)(=O)C1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262414623 1073966849 /nfs/dbraw/zinc/96/68/49/1073966849.db2.gz PZXQTTYNHLGOGZ-CQSZACIVSA-N 1 0 394.501 -0.365 20 30 GBEDRO CCN1CCN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C2CCOCC2)CC1=O ZINC000262417837 1073471775 /nfs/dbraw/zinc/47/17/75/1073471775.db2.gz QJVHEZCSKONSNS-AWEZNQCLSA-N 1 0 386.518 -0.290 20 30 GBEDRO CCN1CCN(C(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C2CCOCC2)CC1=O ZINC000262417838 1073471696 /nfs/dbraw/zinc/47/16/96/1073471696.db2.gz QJVHEZCSKONSNS-CQSZACIVSA-N 1 0 386.518 -0.290 20 30 GBEDRO C[C@H]1CN(C(=[NH2+])NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CCO1 ZINC000262421717 1073474101 /nfs/dbraw/zinc/47/41/01/1073474101.db2.gz BFBCXQMIMQIXNG-HNNXBMFYSA-N 1 0 396.517 -0.431 20 30 GBEDRO C[C@@H]1CN(C(=[NH2+])NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CCO1 ZINC000262421722 1073474126 /nfs/dbraw/zinc/47/41/26/1073474126.db2.gz BFBCXQMIMQIXNG-OAHLLOKOSA-N 1 0 396.517 -0.431 20 30 GBEDRO CC(C)[NH+]=C(NC[C@H]1CCCN1S(C)(=O)=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000262427196 637406266 /nfs/dbraw/zinc/40/62/66/637406266.db2.gz RVCNXWVYDBIXOO-UONOGXRCSA-N 1 0 394.563 -0.211 20 30 GBEDRO CC(C)[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)NC[C@H]1CCCN1S(C)(=O)=O ZINC000262427199 637405873 /nfs/dbraw/zinc/40/58/73/637405873.db2.gz RVCNXWVYDBIXOO-ZIAGYGMSSA-N 1 0 394.563 -0.211 20 30 GBEDRO CC[NH+]=C(NC[C@@]1(O)CCSC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262451257 1073481060 /nfs/dbraw/zinc/48/10/60/1073481060.db2.gz WAMXRFLLAFTFSU-KRWDZBQOSA-N 1 0 380.518 -0.264 20 30 GBEDRO CC[NH+]=C(NC[C@]1(O)CCSC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262451258 1073480733 /nfs/dbraw/zinc/48/07/33/1073480733.db2.gz WAMXRFLLAFTFSU-QGZVFWFLSA-N 1 0 380.518 -0.264 20 30 GBEDRO O=C1CN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@H]2CCCO2)CCN1C1CC1 ZINC000262453931 1073480778 /nfs/dbraw/zinc/48/07/78/1073480778.db2.gz WLQLXOPUFCXFQE-GOEBONIOSA-N 1 0 398.529 -0.148 20 30 GBEDRO O=C1CN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCCO2)CCN1C1CC1 ZINC000262453932 1073480895 /nfs/dbraw/zinc/48/08/95/1073480895.db2.gz WLQLXOPUFCXFQE-HOCLYGCPSA-N 1 0 398.529 -0.148 20 30 GBEDRO CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000262454593 1073480883 /nfs/dbraw/zinc/48/08/83/1073480883.db2.gz WNVCDSBTAXXLPP-AWEZNQCLSA-N 1 0 387.550 -0.343 20 30 GBEDRO CC(C)[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000262454595 1073480757 /nfs/dbraw/zinc/48/07/57/1073480757.db2.gz WNVCDSBTAXXLPP-CQSZACIVSA-N 1 0 387.550 -0.343 20 30 GBEDRO C[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(c2cc(OC)ncn2)CC1 ZINC000262459263 1073482200 /nfs/dbraw/zinc/48/22/00/1073482200.db2.gz XEJDXYJQIXCGJE-CYBMUJFWSA-N 1 0 382.490 -0.383 20 30 GBEDRO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(c2cc(OC)ncn2)CC1 ZINC000262459266 1073482072 /nfs/dbraw/zinc/48/20/72/1073482072.db2.gz XEJDXYJQIXCGJE-ZDUSSCGKSA-N 1 0 382.490 -0.383 20 30 GBEDRO CC[NH+]=C(NCc1ccc(C(N)=O)o1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262459361 1073482222 /nfs/dbraw/zinc/48/22/22/1073482222.db2.gz XFVPJSFFCCXLAE-UHFFFAOYSA-N 1 0 387.444 -0.240 20 30 GBEDRO C[NH+]=C(NCc1ccc(C(N)=O)o1)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000262467257 1073967749 /nfs/dbraw/zinc/96/77/49/1073967749.db2.gz YLDOPXHPHBCQGH-UHFFFAOYSA-N 1 0 376.461 -0.306 20 30 GBEDRO CS(=O)(=O)N1CCC[C@@H]1CNC(NC[C@@H]1CCS(=O)(=O)C1)=[NH+]C1CC1 ZINC000262467890 637406156 /nfs/dbraw/zinc/40/61/56/637406156.db2.gz YOJVMZWFBKYZSU-GXTWGEPZSA-N 1 0 392.547 -0.457 20 30 GBEDRO CS(=O)(=O)N1CCC[C@@H]1CNC(NC[C@H]1CCS(=O)(=O)C1)=[NH+]C1CC1 ZINC000262467892 637405886 /nfs/dbraw/zinc/40/58/86/637405886.db2.gz YOJVMZWFBKYZSU-TZMCWYRMSA-N 1 0 392.547 -0.457 20 30 GBEDRO CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000262474378 1073967841 /nfs/dbraw/zinc/96/78/41/1073967841.db2.gz ZMXIUQSMACNFOV-KBPBESRZSA-N 1 0 381.506 -0.369 20 30 GBEDRO CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000262474379 1073967779 /nfs/dbraw/zinc/96/77/79/1073967779.db2.gz ZMXIUQSMACNFOV-KGLIPLIRSA-N 1 0 381.506 -0.369 20 30 GBEDRO CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000262474380 1073967830 /nfs/dbraw/zinc/96/78/30/1073967830.db2.gz ZMXIUQSMACNFOV-UONOGXRCSA-N 1 0 381.506 -0.369 20 30 GBEDRO CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000262474382 1073967875 /nfs/dbraw/zinc/96/78/75/1073967875.db2.gz ZMXIUQSMACNFOV-ZIAGYGMSSA-N 1 0 381.506 -0.369 20 30 GBEDRO C=CCNC(=[NH+]C[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262513713 1073511348 /nfs/dbraw/zinc/51/13/48/1073511348.db2.gz BZUMQCUCUJOGRL-HOTGVXAUSA-N 1 0 398.529 -0.124 20 30 GBEDRO C=CCNC(=[NH+]C[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262513716 1073510831 /nfs/dbraw/zinc/51/08/31/1073510831.db2.gz BZUMQCUCUJOGRL-JKSUJKDBSA-N 1 0 398.529 -0.124 20 30 GBEDRO C[NH+]=C(NCCNC(=O)c1ccco1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262513942 1073510876 /nfs/dbraw/zinc/51/08/76/1073510876.db2.gz CFFGWRJWFCWHSR-HNNXBMFYSA-N 1 0 377.445 -0.092 20 30 GBEDRO C[NH+]=C(NCCNC(=O)c1ccco1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262513947 1073511416 /nfs/dbraw/zinc/51/14/16/1073511416.db2.gz CFFGWRJWFCWHSR-OAHLLOKOSA-N 1 0 377.445 -0.092 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)NC(C)C)N1CCN(C(=O)c2ccco2)CC1 ZINC000262519899 1073968410 /nfs/dbraw/zinc/96/84/10/1073968410.db2.gz DNXTVFRCNNNTGQ-UHFFFAOYSA-N 1 0 385.490 -0.059 20 30 GBEDRO CC[NH+]=C(NCCN1CCOC[C@@H]1C)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262521958 1073517336 /nfs/dbraw/zinc/51/73/36/1073517336.db2.gz FGXAZZCIROWWJB-DLBZAZTESA-N 1 0 381.521 -0.004 20 30 GBEDRO CC[NH+]=C(NCCN1CCOC[C@@H]1C)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262521960 1073516858 /nfs/dbraw/zinc/51/68/58/1073516858.db2.gz FGXAZZCIROWWJB-IRXDYDNUSA-N 1 0 381.521 -0.004 20 30 GBEDRO C[NH+]=C(NCC(=O)NCC(F)(F)F)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262522821 1073517415 /nfs/dbraw/zinc/51/74/15/1073517415.db2.gz FOMNBYKGCPJFQR-LLVKDONJSA-N 1 0 379.383 -0.437 20 30 GBEDRO C[NH+]=C(NCC(=O)NCC(F)(F)F)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262522822 1073517101 /nfs/dbraw/zinc/51/71/01/1073517101.db2.gz FOMNBYKGCPJFQR-NSHDSACASA-N 1 0 379.383 -0.437 20 30 GBEDRO C[NH+]=C(NCCN1CCCS1(=O)=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000262524295 1073968791 /nfs/dbraw/zinc/96/87/91/1073968791.db2.gz FYTPFDZAMWUUDT-UHFFFAOYSA-N 1 0 383.474 -0.352 20 30 GBEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000262528020 1073520929 /nfs/dbraw/zinc/52/09/29/1073520929.db2.gz HIVXRGBYURCGRN-UHFFFAOYSA-N 1 0 378.502 -0.200 20 30 GBEDRO C[NH+]=C(NCC(=O)NCc1ccco1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262533857 1073525045 /nfs/dbraw/zinc/52/50/45/1073525045.db2.gz JFJAOXWHEJNOQR-HNNXBMFYSA-N 1 0 377.445 -0.206 20 30 GBEDRO C[NH+]=C(NCC(=O)NCc1ccco1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262533858 1072589019 /nfs/dbraw/zinc/58/90/19/1072589019.db2.gz JFJAOXWHEJNOQR-OAHLLOKOSA-N 1 0 377.445 -0.206 20 30 GBEDRO C[NH+]=C(NCCN1CCOCC1(C)C)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262534692 1073526152 /nfs/dbraw/zinc/52/61/52/1073526152.db2.gz JMRYLNDMZLFREN-INIZCTEOSA-N 1 0 381.521 -0.004 20 30 GBEDRO C[NH+]=C(NCCN1CCOCC1(C)C)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262534693 1073525895 /nfs/dbraw/zinc/52/58/95/1073525895.db2.gz JMRYLNDMZLFREN-MRXNPFEDSA-N 1 0 381.521 -0.004 20 30 GBEDRO [NH2+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCN(c2ncccn2)CC1 ZINC000262536828 1073969887 /nfs/dbraw/zinc/96/98/87/1073969887.db2.gz PYBKJWZMNQNWEX-UHFFFAOYSA-N 1 0 399.546 -0.708 20 30 GBEDRO CN1CCN(S(=O)(=O)c2ccccc2CNC(=[NH2+])N2CCOCC2)CC1 ZINC000262538578 1073970000 /nfs/dbraw/zinc/97/00/00/1073970000.db2.gz QXTDRTDBCPVAIP-UHFFFAOYSA-N 1 0 381.502 -0.230 20 30 GBEDRO C[NH+]=C(NCCC(=O)N1CCOCC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262578827 1072589727 /nfs/dbraw/zinc/58/97/27/1072589727.db2.gz PPSBGUCKCDUPQZ-HNNXBMFYSA-N 1 0 381.477 -0.866 20 30 GBEDRO C[NH+]=C(NCCC(=O)N1CCOCC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262578831 1073622794 /nfs/dbraw/zinc/62/27/94/1073622794.db2.gz PPSBGUCKCDUPQZ-OAHLLOKOSA-N 1 0 381.477 -0.866 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)NC(C)C)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262578851 1073622811 /nfs/dbraw/zinc/62/28/11/1073622811.db2.gz PQICTCVKAVNABL-AWEZNQCLSA-N 1 0 389.522 -0.787 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)NC(C)C)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262578852 1073622719 /nfs/dbraw/zinc/62/27/19/1073622719.db2.gz PQICTCVKAVNABL-CQSZACIVSA-N 1 0 389.522 -0.787 20 30 GBEDRO CC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262580607 1073627561 /nfs/dbraw/zinc/62/75/61/1073627561.db2.gz QHUQFYUEKDWNOV-GJZGRUSLSA-N 1 0 386.518 -0.290 20 30 GBEDRO CC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262580609 1073627678 /nfs/dbraw/zinc/62/76/78/1073627678.db2.gz QHUQFYUEKDWNOV-LSDHHAIUSA-N 1 0 386.518 -0.290 20 30 GBEDRO C[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCN(C(=O)c2ccco2)CC1 ZINC000262589422 1073970321 /nfs/dbraw/zinc/97/03/21/1073970321.db2.gz UJMIAXHNBGUBLK-UHFFFAOYSA-N 1 0 390.488 -0.223 20 30 GBEDRO O=C([C@@H]1CCCO1)N1CCN(C(NC[C@H]2CCS(=O)(=O)C2)=[NH+]C2CC2)CC1 ZINC000262592274 1072589750 /nfs/dbraw/zinc/58/97/50/1072589750.db2.gz VGKNWFCIWSBINB-ZBFHGGJFSA-N 1 0 398.529 -0.148 20 30 GBEDRO C[NH+]=C(NCCNC(=O)c1cccnc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262601185 1073970348 /nfs/dbraw/zinc/97/03/48/1073970348.db2.gz YPQODSITDOWAJD-INIZCTEOSA-N 1 0 388.472 -0.290 20 30 GBEDRO C[NH+]=C(NCCNC(=O)c1cccnc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262601189 1073970915 /nfs/dbraw/zinc/97/09/15/1073970915.db2.gz YPQODSITDOWAJD-MRXNPFEDSA-N 1 0 388.472 -0.290 20 30 GBEDRO CC[NH+]=C(NCCC(=O)N1CCOCC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262601969 1073673859 /nfs/dbraw/zinc/67/38/59/1073673859.db2.gz YXSISPCMRMJWNP-INIZCTEOSA-N 1 0 395.504 -0.476 20 30 GBEDRO CC[NH+]=C(NCCC(=O)N1CCOCC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262601970 1073673949 /nfs/dbraw/zinc/67/39/49/1073673949.db2.gz YXSISPCMRMJWNP-MRXNPFEDSA-N 1 0 395.504 -0.476 20 30 GBEDRO C[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262603117 1073676618 /nfs/dbraw/zinc/67/66/18/1073676618.db2.gz ZFYUPQQGFXYWSE-KRWDZBQOSA-N 1 0 394.520 -0.951 20 30 GBEDRO C[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262603118 1073676695 /nfs/dbraw/zinc/67/66/95/1073676695.db2.gz ZFYUPQQGFXYWSE-QGZVFWFLSA-N 1 0 394.520 -0.951 20 30 GBEDRO C[NH+]=C(NCCN1CCOC(C)(C)C1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262604549 1073677333 /nfs/dbraw/zinc/67/73/33/1073677333.db2.gz ZMUWVWKTSYWCAJ-INIZCTEOSA-N 1 0 381.521 -0.004 20 30 GBEDRO C[NH+]=C(NCCN1CCOC(C)(C)C1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262604551 1073677354 /nfs/dbraw/zinc/67/73/54/1073677354.db2.gz ZMUWVWKTSYWCAJ-MRXNPFEDSA-N 1 0 381.521 -0.004 20 30 GBEDRO CN1CC[NH+]=C1NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000262667093 530212312 /nfs/dbraw/zinc/21/23/12/530212312.db2.gz PFGPHWLOWAZTCI-UHFFFAOYSA-N 1 0 390.487 -0.318 20 30 GBEDRO C[C@@H]1C[NH+]=C(NCCOc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)N1 ZINC000262675876 637414155 /nfs/dbraw/zinc/41/41/55/637414155.db2.gz TXYOCXFYUROHMB-LLVKDONJSA-N 1 0 390.487 -0.272 20 30 GBEDRO C[C@H]1C[NH+]=C(NCCOc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)N1 ZINC000262675877 637413978 /nfs/dbraw/zinc/41/39/78/637413978.db2.gz TXYOCXFYUROHMB-NSHDSACASA-N 1 0 390.487 -0.272 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)NC1CCN(C(C)=O)CC1 ZINC000262734019 637414061 /nfs/dbraw/zinc/41/40/61/637414061.db2.gz FAXDZAKTCAFOLA-UHFFFAOYSA-N 1 0 391.563 -0.459 20 30 GBEDRO C[NH+]=C(NCCc1c(C)noc1C)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262745955 1073973648 /nfs/dbraw/zinc/97/36/48/1073973648.db2.gz AKQXFQNTSVARQV-UHFFFAOYSA-N 1 0 392.504 -0.114 20 30 GBEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccnc1)N1CCN(C(=O)C(C)C)CC1 ZINC000262764561 1073843427 /nfs/dbraw/zinc/84/34/27/1073843427.db2.gz FOYXMKCEYKZYOC-UHFFFAOYSA-N 1 0 396.517 -0.265 20 30 GBEDRO CS(=O)(=O)c1cccnc1CNC(=[NH2+])N1CCN(c2ncccn2)CC1 ZINC000262765515 1073973485 /nfs/dbraw/zinc/97/34/85/1073973485.db2.gz HDMQQGJSGZMCGF-UHFFFAOYSA-N 1 0 375.458 -0.088 20 30 GBEDRO C[NH+]=C(NCCNS(C)(=O)=O)N1CCS(=O)(=O)C2(CCCCC2)C1 ZINC000262766559 637413871 /nfs/dbraw/zinc/41/38/71/637413871.db2.gz GETVUDKGMKMHMR-UHFFFAOYSA-N 1 0 380.536 -0.456 20 30 GBEDRO C[NH+]=C(NCCNC(=O)c1ccc(O)cc1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000262776772 1073973466 /nfs/dbraw/zinc/97/34/66/1073973466.db2.gz IHMZPHQSILCAFS-UHFFFAOYSA-N 1 0 399.455 -0.220 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)NC[C@@H]1CCCCO1)N1CCN(C(C)=O)CC1 ZINC000262785272 1073846063 /nfs/dbraw/zinc/84/60/63/1073846063.db2.gz MHCWBUIHICKJGT-HNNXBMFYSA-N 1 0 389.522 -0.786 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)NC[C@H]1CCCCO1)N1CCN(C(C)=O)CC1 ZINC000262785274 1073846003 /nfs/dbraw/zinc/84/60/03/1073846003.db2.gz MHCWBUIHICKJGT-OAHLLOKOSA-N 1 0 389.522 -0.786 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1CCC(=O)N(C)C1 ZINC000262787496 637413841 /nfs/dbraw/zinc/41/38/41/637413841.db2.gz MYCACNJFAUCKKH-GFCCVEGCSA-N 1 0 377.536 -0.849 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@H]1CCC(=O)N(C)C1 ZINC000262787499 637414128 /nfs/dbraw/zinc/41/41/28/637414128.db2.gz MYCACNJFAUCKKH-LBPRGKRZSA-N 1 0 377.536 -0.849 20 30 GBEDRO C[NH+]=C(NCCNC(=O)C(C)(C)C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262794098 1073846968 /nfs/dbraw/zinc/84/69/68/1073846968.db2.gz PBLVAEYZEUHVEZ-UHFFFAOYSA-N 1 0 377.493 -0.360 20 30 GBEDRO C[NH+]=C(NCc1cnc(N(C)C)n1C)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000262802402 1073974303 /nfs/dbraw/zinc/97/43/03/1073974303.db2.gz RGYLRMKILREEKD-UHFFFAOYSA-N 1 0 390.536 -0.199 20 30 GBEDRO C[NH+]=C(NCCN1CCSCC1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262803295 1073850332 /nfs/dbraw/zinc/85/03/32/1073850332.db2.gz RRFYZJQBFQXOFZ-UHFFFAOYSA-N 1 0 398.577 -0.913 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1CCN(C2CC2)C1 ZINC000262805329 637415007 /nfs/dbraw/zinc/41/50/07/637415007.db2.gz SKYVROOIPDHGHY-CYBMUJFWSA-N 1 0 375.564 -0.233 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@H]1CCN(C2CC2)C1 ZINC000262805330 637414964 /nfs/dbraw/zinc/41/49/64/637414964.db2.gz SKYVROOIPDHGHY-ZDUSSCGKSA-N 1 0 375.564 -0.233 20 30 GBEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccnc1)NC1CCN(C(C)=O)CC1 ZINC000262806449 1073851709 /nfs/dbraw/zinc/85/17/09/1073851709.db2.gz STHHUESCKJHGAH-UHFFFAOYSA-N 1 0 382.490 -0.464 20 30 GBEDRO CC[NH+]=C(NCCNS(C)(=O)=O)N1CCS(=O)(=O)C2(CCCCC2)C1 ZINC000262806522 637414949 /nfs/dbraw/zinc/41/49/49/637414949.db2.gz SXXJZQIBPXGZSQ-UHFFFAOYSA-N 1 0 394.563 -0.066 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCN(C2CC2)C(=O)C1 ZINC000262808732 637414742 /nfs/dbraw/zinc/41/47/42/637414742.db2.gz ULZMRCAUPXGTPL-UHFFFAOYSA-N 1 0 389.547 -0.753 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000262813280 637421993 /nfs/dbraw/zinc/42/19/93/637421993.db2.gz VXIGMFANTFZHLZ-HNNXBMFYSA-N 1 0 387.575 -0.114 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000262813283 637422050 /nfs/dbraw/zinc/42/20/50/637422050.db2.gz VXIGMFANTFZHLZ-OAHLLOKOSA-N 1 0 387.575 -0.114 20 30 GBEDRO CC[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@@H]1CCC(=O)N(C)C1 ZINC000262817448 637415023 /nfs/dbraw/zinc/41/50/23/637415023.db2.gz XEBRZDAXDHHURY-CYBMUJFWSA-N 1 0 391.563 -0.459 20 30 GBEDRO CC[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N[C@H]1CCC(=O)N(C)C1 ZINC000262817449 637414606 /nfs/dbraw/zinc/41/46/06/637414606.db2.gz XEBRZDAXDHHURY-ZDUSSCGKSA-N 1 0 391.563 -0.459 20 30 GBEDRO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CCC(C(=O)OC)CC1 ZINC000262818645 637414785 /nfs/dbraw/zinc/41/47/85/637414785.db2.gz XLMICJKHHDWCDL-UHFFFAOYSA-N 1 0 392.547 -0.175 20 30 GBEDRO C[NH+]=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)N1CCN(C(C)=O)CC1 ZINC000262819215 1073852049 /nfs/dbraw/zinc/85/20/49/1073852049.db2.gz WNTXCXLFTDXHDL-UHFFFAOYSA-N 1 0 395.476 -0.010 20 30 GBEDRO [NH2+]=C(NCCNS(=O)(=O)c1cccs1)N1CCN(c2ncccn2)CC1 ZINC000262819227 1073974524 /nfs/dbraw/zinc/97/45/24/1073974524.db2.gz WOXGDRVFRAGIHJ-UHFFFAOYSA-N 1 0 395.514 -0.047 20 30 GBEDRO CC[NH+]=C(NCCN1CCSCC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262821909 1073852171 /nfs/dbraw/zinc/85/21/71/1073852171.db2.gz YNSSDQQJSBPYDH-UHFFFAOYSA-N 1 0 393.561 -0.083 20 30 GBEDRO C[NH+]=C(NCc1cnc(N(C)C)n1C)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262823553 1073851103 /nfs/dbraw/zinc/85/11/03/1073851103.db2.gz XNVSMCHTOSHMDO-UHFFFAOYSA-N 1 0 387.492 -0.523 20 30 GBEDRO C[NH+]=C(NC[C@]1(N(C)C)CCSC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262825390 1073853040 /nfs/dbraw/zinc/85/30/40/1073853040.db2.gz YAHOYZXNRTVZAT-GOSISDBHSA-N 1 0 393.561 -0.085 20 30 GBEDRO C[NH+]=C(NC[C@@]1(N(C)C)CCSC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262825391 1073853142 /nfs/dbraw/zinc/85/31/42/1073853142.db2.gz YAHOYZXNRTVZAT-SFHVURJKSA-N 1 0 393.561 -0.085 20 30 GBEDRO NS(=O)(=O)c1ccc(CNC(=[NH2+])N2CCN(c3ncccn3)CC2)cc1 ZINC000263113450 1073977917 /nfs/dbraw/zinc/97/79/17/1073977917.db2.gz FGWZEFGHCKEQMT-UHFFFAOYSA-N 1 0 375.458 -0.239 20 30 GBEDRO CN(CCNC(=[NH2+])NCCCN1CCOCC1)S(=O)(=O)c1cccs1 ZINC000269391767 530223934 /nfs/dbraw/zinc/22/39/34/530223934.db2.gz SHQVBEKQXNPYBV-UHFFFAOYSA-N 1 0 389.547 -0.005 20 30 GBEDRO Cc1ccc(S(=O)(=O)NCCNC(=[NH2+])NCCCN2CCOCC2)s1 ZINC000269412266 530223916 /nfs/dbraw/zinc/22/39/16/530223916.db2.gz XGYUTPPUKDILDA-UHFFFAOYSA-N 1 0 389.547 -0.039 20 30 GBEDRO [NH2+]=C(NCCCN1CCOCC1)NCCNS(=O)(=O)c1cccs1 ZINC000269480895 530224533 /nfs/dbraw/zinc/22/45/33/530224533.db2.gz OMIIFTMZQPXUOZ-UHFFFAOYSA-N 1 0 375.520 -0.347 20 30 GBEDRO [NH2+]=C(NCCCN1CCOCC1)NC[C@@H](O)CS(=O)(=O)c1cccs1 ZINC000269675463 530224739 /nfs/dbraw/zinc/22/47/39/530224739.db2.gz CRZGKBCZHLGKNJ-CYBMUJFWSA-N 1 0 390.531 -0.491 20 30 GBEDRO [NH2+]=C(NCCCN1CCOCC1)NC[C@H](O)CS(=O)(=O)c1cccs1 ZINC000269675468 530225113 /nfs/dbraw/zinc/22/51/13/530225113.db2.gz CRZGKBCZHLGKNJ-ZDUSSCGKSA-N 1 0 390.531 -0.491 20 30 GBEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@@H](O)CS(=O)(=O)c1cccs1 ZINC000269938598 530226508 /nfs/dbraw/zinc/22/65/08/530226508.db2.gz ZGTPGFZVOGMOBI-CYBMUJFWSA-N 1 0 390.531 -0.620 20 30 GBEDRO C[NH+]=C(NCCN1CCOCC1)NC[C@H](O)CS(=O)(=O)c1cccs1 ZINC000269938599 530226566 /nfs/dbraw/zinc/22/65/66/530226566.db2.gz ZGTPGFZVOGMOBI-ZDUSSCGKSA-N 1 0 390.531 -0.620 20 30 GBEDRO CS(=O)(=O)N(c1ccc(OCCNC(=[NH2+])NC2CC2)cc1)S(C)(=O)=O ZINC000271531215 530229753 /nfs/dbraw/zinc/22/97/53/530229753.db2.gz POQAHFQOVMLHIS-UHFFFAOYSA-N 1 0 390.487 -0.142 20 30 GBEDRO C=CCNC(=[NH2+])NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000271550836 530230001 /nfs/dbraw/zinc/23/00/01/530230001.db2.gz SBAOEYCIRDAFHQ-UHFFFAOYSA-N 1 0 390.487 -0.119 20 30 GBEDRO CNC(NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)=[NH+]C ZINC000271562058 530230125 /nfs/dbraw/zinc/23/01/25/530230125.db2.gz ULIDRZHTHQUOPM-UHFFFAOYSA-N 1 0 378.476 -0.414 20 30 GBEDRO CN(C)C(=[NH2+])NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000271596289 530230040 /nfs/dbraw/zinc/23/00/40/530230040.db2.gz YZKAIJMPBCMDDH-UHFFFAOYSA-N 1 0 378.476 -0.333 20 30 GBEDRO CCNC(=[NH2+])NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC000271599125 530230216 /nfs/dbraw/zinc/23/02/16/530230216.db2.gz ZJUHENLGLUJCPL-UHFFFAOYSA-N 1 0 378.476 -0.285 20 30 GBEDRO [NH2+]=C(NCCCN1CCOCC1)NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000273360407 1072420370 /nfs/dbraw/zinc/42/03/70/1072420370.db2.gz CNVFSWFHUWQKHO-UHFFFAOYSA-N 1 0 399.473 -0.005 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NCCCN1CC[NH+](C)CC1)c1cc[nH]n1 ZINC000276501444 1072155929 /nfs/dbraw/zinc/15/59/29/1072155929.db2.gz HWVJDOKSMLSFIF-LTGZKZEYSA-N 1 0 380.449 -0.553 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NCCCN1CC[NH+](CC)CC1)c1cc[nH]n1 ZINC000276520577 1072159576 /nfs/dbraw/zinc/15/95/76/1072159576.db2.gz COJRWDADHMBBRD-OQKWZONESA-N 1 0 394.476 -0.163 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CCC([N@H+](C)CCCO)CC1)c1ccn[nH]1 ZINC000276522760 1072160066 /nfs/dbraw/zinc/16/00/66/1072160066.db2.gz CVQHMNDXCNQPMJ-HEHNFIMWSA-N 1 0 395.460 -0.001 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NCC1([NH+](C)C)CCOCC1)c1cc[nH]n1 ZINC000276533151 1072164169 /nfs/dbraw/zinc/16/41/69/1072164169.db2.gz DZHIAIDEDAHMNG-RCCKNPSSSA-N 1 0 381.433 -0.080 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NC1CC[NH+](CCOC)CC1)c1cc[nH]n1 ZINC000276554793 1072171579 /nfs/dbraw/zinc/17/15/79/1072171579.db2.gz IJWJNFBUQHCQOC-LTGZKZEYSA-N 1 0 381.433 -0.080 20 30 GBEDRO N#Cc1ccc(N2CC[NH+](CCCO)CC2)nc1N1CCN(CCCO)CC1 ZINC000276559460 1072173506 /nfs/dbraw/zinc/17/35/06/1072173506.db2.gz ZMQXESPZKASNLC-UHFFFAOYSA-N 1 0 388.516 -0.038 20 30 GBEDRO [NH2+]=C(NCCCN1CCOCC1)NCc1ccc(S(=O)(=O)CCO)cc1 ZINC000276561229 1072173572 /nfs/dbraw/zinc/17/35/72/1072173572.db2.gz BSAICHRZQRFGJN-UHFFFAOYSA-N 1 0 384.502 -0.421 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NC[C@H](C)C[NH+]1CCN(C)CC1)c1cc[nH]n1 ZINC000276563490 1072174397 /nfs/dbraw/zinc/17/43/97/1072174397.db2.gz JLBSBBYEECFFAD-KTNMXJNISA-N 1 0 394.476 -0.307 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1)c1cc[nH]n1 ZINC000276563495 1072174592 /nfs/dbraw/zinc/17/45/92/1072174592.db2.gz JLBSBBYEECFFAD-PFKVCDDJSA-N 1 0 394.476 -0.307 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CC[C@@H](C[NH+]2CCOCC2)C1)c1ccn[nH]1 ZINC000276586667 1072178236 /nfs/dbraw/zinc/17/82/36/1072178236.db2.gz MNLUNRJNQHNCSK-HGNXGAGXSA-N 1 0 393.444 -0.126 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CC[C@H](C[NH+]2CCOCC2)C1)c1ccn[nH]1 ZINC000276586673 1072178100 /nfs/dbraw/zinc/17/81/00/1072178100.db2.gz MNLUNRJNQHNCSK-LQFHHUIYSA-N 1 0 393.444 -0.126 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NC[C@@H](C)N1CC[NH+](C)CC1)c1cc[nH]n1 ZINC000276641037 1072185206 /nfs/dbraw/zinc/18/52/06/1072185206.db2.gz UZCUTZNLRHVHHG-IQQDNESTSA-N 1 0 380.449 -0.554 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NC[C@H](C)N1CC[NH+](C)CC1)c1cc[nH]n1 ZINC000276641040 1072185184 /nfs/dbraw/zinc/18/51/84/1072185184.db2.gz UZCUTZNLRHVHHG-JEEMYIIMSA-N 1 0 380.449 -0.554 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)N[C@H](C)CN1CC[NH+](C)CC1)c1cc[nH]n1 ZINC000276664416 1072185790 /nfs/dbraw/zinc/18/57/90/1072185790.db2.gz YLZAHMITSGPVDG-IQQDNESTSA-N 1 0 380.449 -0.554 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)N[C@@H](C)CN1CC[NH+](C)CC1)c1cc[nH]n1 ZINC000276664419 1072185635 /nfs/dbraw/zinc/18/56/35/1072185635.db2.gz YLZAHMITSGPVDG-JEEMYIIMSA-N 1 0 380.449 -0.554 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N(C)CCCN1CC[NH+](C)CC1)c1ccn[nH]1 ZINC000276674434 1072190558 /nfs/dbraw/zinc/19/05/58/1072190558.db2.gz ZPUJRQCSLSWPFH-HEHNFIMWSA-N 1 0 394.476 -0.211 20 30 GBEDRO COCCN1C(=O)C[C@@H](CNC(=[NH2+])N2CCOCC2)[C@@H]1c1cnn(C)c1C ZINC000277411183 1072303661 /nfs/dbraw/zinc/30/36/61/1072303661.db2.gz OUYUUHZAFDONML-WMLDXEAASA-N 1 0 378.477 -0.089 20 30 GBEDRO COc1ccc(CCNC(=[NH2+])NCCNS(=O)(=O)NC(C)C)cc1OC ZINC000277548726 1072337994 /nfs/dbraw/zinc/33/79/94/1072337994.db2.gz YTESFAHUVHISGB-UHFFFAOYSA-N 1 0 387.506 -0.017 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CC[NH+](C[C@@H]2CCOC2)CC1)c1ccn[nH]1 ZINC000277911653 1072403232 /nfs/dbraw/zinc/40/32/32/1072403232.db2.gz FZERKUDNQOESFG-HGNXGAGXSA-N 1 0 393.444 -0.126 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CC[NH+](C[C@H]2CCOC2)CC1)c1ccn[nH]1 ZINC000277911655 1072402959 /nfs/dbraw/zinc/40/29/59/1072402959.db2.gz FZERKUDNQOESFG-LQFHHUIYSA-N 1 0 393.444 -0.126 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O)c1cc[nH]n1 ZINC000278042086 1072428094 /nfs/dbraw/zinc/42/80/94/1072428094.db2.gz SFNRKUJLZSKGHR-KNKKCGMZSA-N 1 0 394.432 -0.851 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NCCC[N@@H+]1CCC[C@@H]1C(N)=O)c1cc[nH]n1 ZINC000278042088 1072428068 /nfs/dbraw/zinc/42/80/68/1072428068.db2.gz SFNRKUJLZSKGHR-ZGIZLIOWSA-N 1 0 394.432 -0.851 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NCCN1CCC([NH+](C)C)CC1)c1cc[nH]n1 ZINC000278046460 1072429144 /nfs/dbraw/zinc/42/91/44/1072429144.db2.gz SQHWPUCOUYMCIQ-OQKWZONESA-N 1 0 394.476 -0.164 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NCCN1CC[NH+](CC)CC1)c1cc[nH]n1 ZINC000278096168 1072435278 /nfs/dbraw/zinc/43/52/78/1072435278.db2.gz YWAABENQICQJIC-LTGZKZEYSA-N 1 0 380.449 -0.553 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NCCC[NH+]1CCC(O)CC1)c1cc[nH]n1 ZINC000278102595 1072436644 /nfs/dbraw/zinc/43/66/44/1072436644.db2.gz ZPNBDJCODXIMGX-LTGZKZEYSA-N 1 0 381.433 -0.344 20 30 GBEDRO C[C@@H](O)CN1CCN(c2nc(N3CC[NH+](C[C@@H](C)O)CC3)ccc2C#N)CC1 ZINC000278192713 1072451466 /nfs/dbraw/zinc/45/14/66/1072451466.db2.gz DSKAFGFDDBREQP-IAGOWNOFSA-N 1 0 388.516 -0.041 20 30 GBEDRO C[C@H](O)CN1CCN(c2nc(N3CC[NH+](C[C@H](C)O)CC3)ccc2C#N)CC1 ZINC000278192715 1072451338 /nfs/dbraw/zinc/45/13/38/1072451338.db2.gz DSKAFGFDDBREQP-IRXDYDNUSA-N 1 0 388.516 -0.041 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CCC[N@H+](CCOC)CC1)c1ccn[nH]1 ZINC000278229640 1072457010 /nfs/dbraw/zinc/45/70/10/1072457010.db2.gz VBWCPGNMXPRJQG-CAPFRKAQSA-N 1 0 381.433 -0.126 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CC[N@H+](CC(C)(C)O)[C@H](C)C1)c1ccn[nH]1 ZINC000278298931 1072471898 /nfs/dbraw/zinc/47/18/98/1072471898.db2.gz IFYIYWKUZZBVJB-IQQDNESTSA-N 1 0 395.460 -0.003 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CC[N@H+](CC(C)(C)O)[C@@H](C)C1)c1ccn[nH]1 ZINC000278298933 1072471461 /nfs/dbraw/zinc/47/14/61/1072471461.db2.gz IFYIYWKUZZBVJB-JEEMYIIMSA-N 1 0 395.460 -0.003 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CC[N@H+](CC(C)(C)O)C[C@H]1C)c1ccn[nH]1 ZINC000278333415 1072477176 /nfs/dbraw/zinc/47/71/76/1072477176.db2.gz MHPPFFJMAXVLEZ-IQQDNESTSA-N 1 0 395.460 -0.003 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CC[N@H+](CC(C)(C)O)C[C@@H]1C)c1ccn[nH]1 ZINC000278333418 1072477074 /nfs/dbraw/zinc/47/70/74/1072477074.db2.gz MHPPFFJMAXVLEZ-JEEMYIIMSA-N 1 0 395.460 -0.003 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)N[C@@H](C)CC[NH+]1CCN(C)CC1)c1cc[nH]n1 ZINC000278501600 1072515757 /nfs/dbraw/zinc/51/57/57/1072515757.db2.gz KPWXLCDJXOGKGT-KTNMXJNISA-N 1 0 394.476 -0.164 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)N[C@H](C)CC[NH+]1CCN(C)CC1)c1cc[nH]n1 ZINC000278501602 1072515458 /nfs/dbraw/zinc/51/54/58/1072515458.db2.gz KPWXLCDJXOGKGT-PFKVCDDJSA-N 1 0 394.476 -0.164 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NC[C@@H](O)C[NH+]1CCCCC1)c1cc[nH]n1 ZINC000278810016 1073110359 /nfs/dbraw/zinc/11/03/59/1073110359.db2.gz TUZOQHBWPOVELY-IQQDNESTSA-N 1 0 381.433 -0.344 20 30 GBEDRO CCOC(=O)CO/N=C(/C(=O)NC[C@H](O)C[NH+]1CCCCC1)c1cc[nH]n1 ZINC000278810026 1073110456 /nfs/dbraw/zinc/11/04/56/1073110456.db2.gz TUZOQHBWPOVELY-JEEMYIIMSA-N 1 0 381.433 -0.344 20 30 GBEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)C1=O ZINC000278847591 1073481312 /nfs/dbraw/zinc/48/13/12/1073481312.db2.gz LNNSHCUJOGSAIM-CYBMUJFWSA-N 1 0 378.429 -0.325 20 30 GBEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)C1=O ZINC000278847594 1073480969 /nfs/dbraw/zinc/48/09/69/1073480969.db2.gz LNNSHCUJOGSAIM-ZDUSSCGKSA-N 1 0 378.429 -0.325 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N1CCN(CC[NH+](C)C)CC1)c1ccn[nH]1 ZINC000279017072 1073633377 /nfs/dbraw/zinc/63/33/77/1073633377.db2.gz IQGZVAIUSQKVAN-CAPFRKAQSA-N 1 0 380.449 -0.601 20 30 GBEDRO COC(=O)CN(CCN1CC[NH+](C)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000280937938 1073405497 /nfs/dbraw/zinc/40/54/97/1073405497.db2.gz CIFPMTRAKXVQJV-UHFFFAOYSA-N 1 0 380.470 -0.031 20 30 GBEDRO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)Cn1cc(S(N)(=O)=O)cn1 ZINC000281211377 1073415917 /nfs/dbraw/zinc/41/59/17/1073415917.db2.gz LPSDLSJHRYRDRQ-UHFFFAOYSA-N 1 0 390.469 -0.007 20 30 GBEDRO COC(=O)CN(CCN1CC[NH+](C)CC1)S(=O)(=O)c1cccc(C#N)c1 ZINC000281485265 1073427506 /nfs/dbraw/zinc/42/75/06/1073427506.db2.gz JXDVUIMTBQHSBZ-UHFFFAOYSA-N 1 0 380.470 -0.031 20 30 GBEDRO C[N@H+](CCCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000281517517 1073429452 /nfs/dbraw/zinc/42/94/52/1073429452.db2.gz BRIIGXJCNCVIHW-UHFFFAOYSA-N 1 0 380.470 -0.295 20 30 GBEDRO COC(=O)CN(CCN1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1C#N ZINC000281535136 1073430247 /nfs/dbraw/zinc/43/02/47/1073430247.db2.gz MYOUTYXIQWUZQK-UHFFFAOYSA-N 1 0 380.470 -0.031 20 30 GBEDRO COCC[N@H+](C)CCNC(=O)C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 ZINC000285886099 1072737095 /nfs/dbraw/zinc/73/70/95/1072737095.db2.gz IZMGANASYRKBCI-SFHVURJKSA-N 1 0 387.484 -0.083 20 30 GBEDRO C[C@@H](CN1CC[NH+](C)CC1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000290283037 1073150291 /nfs/dbraw/zinc/15/02/91/1073150291.db2.gz QZFGSOHDTXZGFI-AWEZNQCLSA-N 1 0 379.486 -0.411 20 30 GBEDRO C[C@@H](CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)N1CC[NH+](C)CC1 ZINC000290483559 1073235748 /nfs/dbraw/zinc/23/57/48/1073235748.db2.gz MAELUYYFGIGVOJ-AWEZNQCLSA-N 1 0 379.486 -0.411 20 30 GBEDRO CN(C)CC[N@H+](C)CCCNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000290602570 1073240214 /nfs/dbraw/zinc/24/02/14/1073240214.db2.gz JNXKTPMDSUUKND-UHFFFAOYSA-N 1 0 381.502 -0.164 20 30 GBEDRO N#Cc1ccc(S(=O)(=O)NCC(=O)NCCC[N@H+]2CCC[C@H]2C(N)=O)cc1 ZINC000290718769 1073262454 /nfs/dbraw/zinc/26/24/54/1073262454.db2.gz HCRZDPYUEVPRQC-HNNXBMFYSA-N 1 0 393.469 -0.707 20 30 GBEDRO N#Cc1ccc(S(=O)(=O)NCC(=O)NCCC[N@H+]2CCC[C@@H]2C(N)=O)cc1 ZINC000290718777 1073263229 /nfs/dbraw/zinc/26/32/29/1073263229.db2.gz HCRZDPYUEVPRQC-OAHLLOKOSA-N 1 0 393.469 -0.707 20 30 GBEDRO C[C@@H](CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C[NH+]1CCN(C)CC1 ZINC000290765942 1073325093 /nfs/dbraw/zinc/32/50/93/1073325093.db2.gz ILYMJANJLWCSPM-HNNXBMFYSA-N 1 0 393.513 -0.164 20 30 GBEDRO C[C@H](CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C[NH+]1CCN(C)CC1 ZINC000290765951 1073321148 /nfs/dbraw/zinc/32/11/48/1073321148.db2.gz ILYMJANJLWCSPM-OAHLLOKOSA-N 1 0 393.513 -0.164 20 30 GBEDRO CC(C)(C)OC(=O)N1CCN(C(=[NH2+])NCCN2CCCS2(=O)=O)CC1 ZINC000303971986 638352520 /nfs/dbraw/zinc/35/25/20/638352520.db2.gz FHHYOMUSCKVFON-UHFFFAOYSA-N 1 0 375.495 -0.111 20 30 GBEDRO CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCCS(=O)(=O)NC[C@@H]1CCCCO1 ZINC000304762244 638352714 /nfs/dbraw/zinc/35/27/14/638352714.db2.gz VKXQRNSEYGVQIT-CABCVRRESA-N 1 0 375.539 -0.137 20 30 GBEDRO CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCCS(=O)(=O)NC[C@@H]1CCCCO1 ZINC000304762246 638352733 /nfs/dbraw/zinc/35/27/33/638352733.db2.gz VKXQRNSEYGVQIT-GJZGRUSLSA-N 1 0 375.539 -0.137 20 30 GBEDRO CC[N@@H+]1CCC[C@@H]1CNC(=[NH2+])NCCS(=O)(=O)NC[C@H]1CCCCO1 ZINC000304762248 638352839 /nfs/dbraw/zinc/35/28/39/638352839.db2.gz VKXQRNSEYGVQIT-HUUCEWRRSA-N 1 0 375.539 -0.137 20 30 GBEDRO CC[N@@H+]1CCC[C@H]1CNC(=[NH2+])NCCS(=O)(=O)NC[C@H]1CCCCO1 ZINC000304762250 638352626 /nfs/dbraw/zinc/35/26/26/638352626.db2.gz VKXQRNSEYGVQIT-LSDHHAIUSA-N 1 0 375.539 -0.137 20 30 GBEDRO CC(C)(C)OC(=O)N1CCN(C(=[NH2+])NCCOCCS(C)(=O)=O)CC1 ZINC000304787449 637409196 /nfs/dbraw/zinc/40/91/96/637409196.db2.gz IWARCFVONRHHPS-UHFFFAOYSA-N 1 0 378.495 -0.085 20 30 GBEDRO CC(C)(C)OC(=O)N1CCN2C(NCCN3CCCS3(=O)=O)=[NH+]C[C@@H]2C1 ZINC000304983634 1073790991 /nfs/dbraw/zinc/79/09/91/1073790991.db2.gz AJPWRJWWGDPAQI-CYBMUJFWSA-N 1 0 387.506 -0.098 20 30 GBEDRO CC(C)(C)OC(=O)N1CCN2C(NCCN3CCCS3(=O)=O)=[NH+]C[C@H]2C1 ZINC000304983636 1073791482 /nfs/dbraw/zinc/79/14/82/1073791482.db2.gz AJPWRJWWGDPAQI-ZDUSSCGKSA-N 1 0 387.506 -0.098 20 30 GBEDRO CC(C)(C)OC(=O)N1CCN2C(NCCCNS(C)(=O)=O)=[NH+]C[C@@H]2C1 ZINC000305004406 530320420 /nfs/dbraw/zinc/32/04/20/530320420.db2.gz IIALKJSVCBJNBS-GFCCVEGCSA-N 1 0 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RDOGVNVCVYJTFW-KBPBESRZSA-N 1 0 394.563 -0.334 20 30 GBEDRO C[C@H](O)C[N@@H+]1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)[C@H](C)C1 ZINC000329458521 530289732 /nfs/dbraw/zinc/28/97/32/530289732.db2.gz RDOGVNVCVYJTFW-KGLIPLIRSA-N 1 0 394.563 -0.334 20 30 GBEDRO CN1CCN(C(=O)c2cc(NC(=O)NCC(=O)N3CCOCC3)ccn2)CC1 ZINC000329459446 1073364749 /nfs/dbraw/zinc/36/47/49/1073364749.db2.gz RMYIETSSOVHKKC-UHFFFAOYSA-N 1 0 390.444 -0.346 20 30 GBEDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000329494494 1073365440 /nfs/dbraw/zinc/36/54/40/1073365440.db2.gz WUWUKKHAMIUIQC-HNNXBMFYSA-N 1 0 396.517 -0.452 20 30 GBEDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000329494495 1073365474 /nfs/dbraw/zinc/36/54/74/1073365474.db2.gz WUWUKKHAMIUIQC-OAHLLOKOSA-N 1 0 396.517 -0.452 20 30 GBEDRO CCCS(=O)(=O)NC1CCN(C(=O)NC[C@H]2C[N@H+](C)CCN2C)CC1 ZINC000329498061 530289541 /nfs/dbraw/zinc/28/95/41/530289541.db2.gz XSPAVBLXOQDHEK-HNNXBMFYSA-N 1 0 375.539 -0.060 20 30 GBEDRO CCCS(=O)(=O)NC1CCN(C(=O)NC[C@@H]2C[N@H+](C)CCN2C)CC1 ZINC000329498062 530289699 /nfs/dbraw/zinc/28/96/99/530289699.db2.gz XSPAVBLXOQDHEK-OAHLLOKOSA-N 1 0 375.539 -0.060 20 30 GBEDRO C[NH+]1CCC(O)(CNC(=O)NCCS(=O)(=O)N2CCSCC2)CC1 ZINC000329589988 530111986 /nfs/dbraw/zinc/11/19/86/530111986.db2.gz SULPIBYJNCEJAC-UHFFFAOYSA-N 1 0 380.536 -0.675 20 30 GBEDRO Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)NC[C@H]1C[N@H+](C)CCN1C ZINC000329605708 1073370105 /nfs/dbraw/zinc/37/01/05/1073370105.db2.gz MFEGALPKAPFWME-OCCSQVGLSA-N 1 0 386.522 -0.094 20 30 GBEDRO Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)NC[C@@H]1C[N@H+](C)CCN1C ZINC000329605709 1073370043 /nfs/dbraw/zinc/37/00/43/1073370043.db2.gz MFEGALPKAPFWME-TZMCWYRMSA-N 1 0 386.522 -0.094 20 30 GBEDRO CC[NH+]1CCC(NC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)CC1 ZINC000329690011 1073378426 /nfs/dbraw/zinc/37/84/26/1073378426.db2.gz CXAGGDUTLLHVOM-UHFFFAOYSA-N 1 0 379.465 -0.653 20 30 GBEDRO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)NC[C@H]2CCCS(=O)(=O)C2)CC1 ZINC000329718767 1072538513 /nfs/dbraw/zinc/53/85/13/1072538513.db2.gz ZJCBGFLASMFBMC-HUUCEWRRSA-N 1 0 386.518 -0.036 20 30 GBEDRO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(=O)NC[C@@H]2CCCS(=O)(=O)C2)CC1 ZINC000329718768 1072538268 /nfs/dbraw/zinc/53/82/68/1072538268.db2.gz ZJCBGFLASMFBMC-LSDHHAIUSA-N 1 0 386.518 -0.036 20 30 GBEDRO CCN1CC[NH+](C[C@@H](C)CNC(=O)N2CCN(S(C)(=O)=O)CC2)CC1 ZINC000329776810 530290732 /nfs/dbraw/zinc/29/07/32/530290732.db2.gz OMSBVPVITGTLEH-HNNXBMFYSA-N 1 0 375.539 -0.249 20 30 GBEDRO CCN1CC[NH+](C[C@H](C)CNC(=O)N2CCN(S(C)(=O)=O)CC2)CC1 ZINC000329776811 530290613 /nfs/dbraw/zinc/29/06/13/530290613.db2.gz OMSBVPVITGTLEH-OAHLLOKOSA-N 1 0 375.539 -0.249 20 30 GBEDRO C[C@@H](CNC(=O)N1CCCN(S(C)(=O)=O)CC1)C[NH+]1CCN(C)CC1 ZINC000329806005 530291046 /nfs/dbraw/zinc/29/10/46/530291046.db2.gz NPJNHNRXHAOQEI-HNNXBMFYSA-N 1 0 375.539 -0.249 20 30 GBEDRO C[C@H](CNC(=O)N1CCCN(S(C)(=O)=O)CC1)C[NH+]1CCN(C)CC1 ZINC000329806006 530290973 /nfs/dbraw/zinc/29/09/73/530290973.db2.gz NPJNHNRXHAOQEI-OAHLLOKOSA-N 1 0 375.539 -0.249 20 30 GBEDRO CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)N[C@@H]1CC[N@@H+]3CCCC[C@@H]13)C2 ZINC000329817372 1073384011 /nfs/dbraw/zinc/38/40/11/1073384011.db2.gz WPJUVQWMXLOHAP-KGLIPLIRSA-N 1 0 391.476 -0.511 20 30 GBEDRO CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)N[C@@H]1CC[N@@H+]3CCCC[C@H]13)C2 ZINC000329817380 1073383992 /nfs/dbraw/zinc/38/39/92/1073383992.db2.gz WPJUVQWMXLOHAP-ZIAGYGMSSA-N 1 0 391.476 -0.511 20 30 GBEDRO C[C@@H]1C[C@H](NC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)CC[N@@H+]1C ZINC000329817450 1073383984 /nfs/dbraw/zinc/38/39/84/1073383984.db2.gz WQUPNVBQQQYXMO-CHWSQXEVSA-N 1 0 379.465 -0.655 20 30 GBEDRO C[C@@H]1C[C@@H](NC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)CC[N@@H+]1C ZINC000329817451 1073384301 /nfs/dbraw/zinc/38/43/01/1073384301.db2.gz WQUPNVBQQQYXMO-OLZOCXBDSA-N 1 0 379.465 -0.655 20 30 GBEDRO C[C@H](O)C[N@@H+]1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)C[C@@H]1C ZINC000329817453 530291133 /nfs/dbraw/zinc/29/11/33/530291133.db2.gz FUISRHGJKWBJAO-KBPBESRZSA-N 1 0 394.563 -0.334 20 30 GBEDRO C[C@H](O)C[N@@H+]1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)C[C@H]1C ZINC000329817459 530291014 /nfs/dbraw/zinc/29/10/14/530291014.db2.gz FUISRHGJKWBJAO-KGLIPLIRSA-N 1 0 394.563 -0.334 20 30 GBEDRO CCS(=O)(=O)N1CCN(C(=O)NC[C@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000329821809 530112943 /nfs/dbraw/zinc/11/29/43/530112943.db2.gz YVDCGAVWWMOYQN-HNNXBMFYSA-N 1 0 375.539 -0.249 20 30 GBEDRO CCS(=O)(=O)N1CCN(C(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)CC1 ZINC000329821811 530113208 /nfs/dbraw/zinc/11/32/08/530113208.db2.gz YVDCGAVWWMOYQN-OAHLLOKOSA-N 1 0 375.539 -0.249 20 30 GBEDRO CC[NH+]1CCC(NC(=O)CN2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)CC1 ZINC000329840837 1073384592 /nfs/dbraw/zinc/38/45/92/1073384592.db2.gz OGMSMLPZNNKNPF-UHFFFAOYSA-N 1 0 393.492 -0.611 20 30 GBEDRO C[C@H](CNC(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)C[NH+]1CCN(C)CC1 ZINC000329844978 530291241 /nfs/dbraw/zinc/29/12/41/530291241.db2.gz XVSQZHWSWCZGBM-CABCVRRESA-N 1 0 375.539 -0.203 20 30 GBEDRO C[C@H](CNC(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1)C[NH+]1CCN(C)CC1 ZINC000329844982 530290997 /nfs/dbraw/zinc/29/09/97/530290997.db2.gz XVSQZHWSWCZGBM-HUUCEWRRSA-N 1 0 375.539 -0.203 20 30 GBEDRO CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)NC1CC[NH+](C3CC3)CC1)C2 ZINC000329858013 1073385487 /nfs/dbraw/zinc/38/54/87/1073385487.db2.gz ZTONMFVHUDVLIP-UHFFFAOYSA-N 1 0 391.476 -0.511 20 30 GBEDRO CC(C)(O)C[NH+]1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)CC1 ZINC000329901737 530291025 /nfs/dbraw/zinc/29/10/25/530291025.db2.gz HEFDDVHKBFYWGJ-UHFFFAOYSA-N 1 0 394.563 -0.333 20 30 GBEDRO C[C@H](CC[NH+]1CCN(C)CC1)NC(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000329979136 530291419 /nfs/dbraw/zinc/29/14/19/530291419.db2.gz JAADQAXJKNQRET-CABCVRRESA-N 1 0 375.539 -0.060 20 30 GBEDRO C[C@H](CC[NH+]1CCN(C)CC1)NC(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000329979137 530291562 /nfs/dbraw/zinc/29/15/62/530291562.db2.gz JAADQAXJKNQRET-HUUCEWRRSA-N 1 0 375.539 -0.060 20 30 GBEDRO C[C@@H](CC[NH+]1CCN(C)CC1)NC(=O)N1CCCN(S(C)(=O)=O)CC1 ZINC000329979551 530291503 /nfs/dbraw/zinc/29/15/03/530291503.db2.gz JUCZVDXUXVUPRT-HNNXBMFYSA-N 1 0 375.539 -0.106 20 30 GBEDRO C[C@H](CC[NH+]1CCN(C)CC1)NC(=O)N1CCCN(S(C)(=O)=O)CC1 ZINC000329979552 530291634 /nfs/dbraw/zinc/29/16/34/530291634.db2.gz JUCZVDXUXVUPRT-OAHLLOKOSA-N 1 0 375.539 -0.106 20 30 GBEDRO C[C@H](CC[NH+]1CCN(C)CC1)NC(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000329986654 530291439 /nfs/dbraw/zinc/29/14/39/530291439.db2.gz RZWKMYNKKAMNNF-CABCVRRESA-N 1 0 375.539 -0.108 20 30 GBEDRO C[C@@H](CC[NH+]1CCN(C)CC1)NC(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1 ZINC000329986655 530291390 /nfs/dbraw/zinc/29/13/90/530291390.db2.gz RZWKMYNKKAMNNF-GJZGRUSLSA-N 1 0 375.539 -0.108 20 30 GBEDRO CC(=O)N1CCN(C(=O)CCNC(=O)N2CC[NH+](C3CCOCC3)CC2)CC1 ZINC000329998261 1073391375 /nfs/dbraw/zinc/39/13/75/1073391375.db2.gz RZXAFXJXJMBFGB-UHFFFAOYSA-N 1 0 395.504 -0.222 20 30 GBEDRO C[NH+]1CCN(c2ccc(CNC(=O)N3CC[C@H](S(N)(=O)=O)C3)cn2)CC1 ZINC000330011525 1073392222 /nfs/dbraw/zinc/39/22/22/1073392222.db2.gz JBEWLWUPFIQXCL-AWEZNQCLSA-N 1 0 382.490 -0.390 20 30 GBEDRO C[NH+]1CCN(c2ccc(CNC(=O)N3CC[C@@H](S(N)(=O)=O)C3)cn2)CC1 ZINC000330011526 1073392427 /nfs/dbraw/zinc/39/24/27/1073392427.db2.gz JBEWLWUPFIQXCL-CQSZACIVSA-N 1 0 382.490 -0.390 20 30 GBEDRO C[NH+](C)[C@@]1(CNC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)CCSC1 ZINC000330073994 1073394410 /nfs/dbraw/zinc/39/44/10/1073394410.db2.gz KXVDCJXEVJCXBJ-GOSISDBHSA-N 1 0 399.561 -0.186 20 30 GBEDRO C[NH+](C)[C@]1(CNC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)CCSC1 ZINC000330073995 1073394559 /nfs/dbraw/zinc/39/45/59/1073394559.db2.gz KXVDCJXEVJCXBJ-SFHVURJKSA-N 1 0 399.561 -0.186 20 30 GBEDRO C[N@H+](CCO)C1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)CC1 ZINC000330088542 530291889 /nfs/dbraw/zinc/29/18/89/530291889.db2.gz UVPOSZPWVOTEQD-UHFFFAOYSA-N 1 0 394.563 -0.333 20 30 GBEDRO CC[C@H](NC(=O)N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1)C(=O)N1CCOCC1 ZINC000330113036 1073396031 /nfs/dbraw/zinc/39/60/31/1073396031.db2.gz CLGYIQYHMVZHCX-HOTGVXAUSA-N 1 0 395.504 -0.224 20 30 GBEDRO CC[C@H](NC(=O)N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1)C(=O)N1CCOCC1 ZINC000330113039 1073395936 /nfs/dbraw/zinc/39/59/36/1073395936.db2.gz CLGYIQYHMVZHCX-JKSUJKDBSA-N 1 0 395.504 -0.224 20 30 GBEDRO C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000330133413 1073396717 /nfs/dbraw/zinc/39/67/17/1073396717.db2.gz RBAMZOMTVBFWEQ-KFWWJZLASA-N 1 0 386.518 -0.243 20 30 GBEDRO C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC000330133414 1073396179 /nfs/dbraw/zinc/39/61/79/1073396179.db2.gz RBAMZOMTVBFWEQ-RBSFLKMASA-N 1 0 386.518 -0.243 20 30 GBEDRO CN(C(=O)NCCN1CC[N@H+](C)C(C)(C)C1)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000330194674 530292519 /nfs/dbraw/zinc/29/25/19/530292519.db2.gz BFMUPNQVLWCLAQ-AWEZNQCLSA-N 1 0 375.539 -0.108 20 30 GBEDRO CN(C(=O)NCCN1CC[N@H+](C)C(C)(C)C1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000330194689 530292689 /nfs/dbraw/zinc/29/26/89/530292689.db2.gz BFMUPNQVLWCLAQ-CQSZACIVSA-N 1 0 375.539 -0.108 20 30 GBEDRO 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N#Cc1ccccc1CSCCNC(=O)C(=O)NCCN1CC[NH2+]CC1 ZINC000418925379 1073739554 /nfs/dbraw/zinc/73/95/54/1073739554.db2.gz QDAGXNDZLTYOBM-UHFFFAOYSA-N 1 0 375.498 -0.071 20 30 GBEDRO C[C@@H]1CC[NH2+]C[C@@H]1NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000418966296 1073743324 /nfs/dbraw/zinc/74/33/24/1073743324.db2.gz QJEUGLKLUNDZFG-COXVUDFISA-N 1 0 383.452 -0.110 20 30 GBEDRO C[C@@H]1CC[NH2+]C[C@H]1NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000418966297 1073743057 /nfs/dbraw/zinc/74/30/57/1073743057.db2.gz QJEUGLKLUNDZFG-KBRIMQKVSA-N 1 0 383.452 -0.110 20 30 GBEDRO C[C@@H]1CC[NH2+]C[C@H]1NC(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000418966299 1073743206 /nfs/dbraw/zinc/74/32/06/1073743206.db2.gz QJEUGLKLUNDZFG-XOKHGSTOSA-N 1 0 383.452 -0.110 20 30 GBEDRO C[C@@H]1CC[NH2+]C[C@@H]1NC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000418966300 1073743524 /nfs/dbraw/zinc/74/35/24/1073743524.db2.gz QJEUGLKLUNDZFG-XYPHTWIQSA-N 1 0 383.452 -0.110 20 30 GBEDRO C[NH2+]C[C@@H]1CCCN1C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000418967113 1073743633 /nfs/dbraw/zinc/74/36/33/1073743633.db2.gz RQSCAZJEZVVGLS-DLBZAZTESA-N 1 0 383.452 -0.014 20 30 GBEDRO C[NH2+]C[C@H]1CCCN1C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000418967114 1073743395 /nfs/dbraw/zinc/74/33/95/1073743395.db2.gz RQSCAZJEZVVGLS-IAGOWNOFSA-N 1 0 383.452 -0.014 20 30 GBEDRO C[NH2+]C[C@@H]1CCCN1C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000418967115 1073743479 /nfs/dbraw/zinc/74/34/79/1073743479.db2.gz RQSCAZJEZVVGLS-IRXDYDNUSA-N 1 0 383.452 -0.014 20 30 GBEDRO C[NH2+]C[C@H]1CCCN1C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000418967116 1073743467 /nfs/dbraw/zinc/74/34/67/1073743467.db2.gz RQSCAZJEZVVGLS-SJORKVTESA-N 1 0 383.452 -0.014 20 30 GBEDRO C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@H](C)C[NH2+]1 ZINC000418967827 1073743488 /nfs/dbraw/zinc/74/34/88/1073743488.db2.gz SPCPNIFYJSLFKX-CKEIUWERSA-N 1 0 383.452 -0.016 20 30 GBEDRO C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@H](C)C[NH2+]1 ZINC000418967828 1073743255 /nfs/dbraw/zinc/74/32/55/1073743255.db2.gz SPCPNIFYJSLFKX-CPUCHLNUSA-N 1 0 383.452 -0.016 20 30 GBEDRO C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@@H](C)C[NH2+]1 ZINC000418967829 1073743529 /nfs/dbraw/zinc/74/35/29/1073743529.db2.gz SPCPNIFYJSLFKX-JKIFEVAISA-N 1 0 383.452 -0.016 20 30 GBEDRO C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@@H](C)C[NH2+]1 ZINC000418967830 1073743604 /nfs/dbraw/zinc/74/36/04/1073743604.db2.gz SPCPNIFYJSLFKX-KEYYUXOJSA-N 1 0 383.452 -0.016 20 30 GBEDRO N#Cc1cccc(CNC(=O)C(=O)N2CCC[C@H](C(=O)N3CC[NH2+]CC3)C2)c1 ZINC000419083083 1073775771 /nfs/dbraw/zinc/77/57/71/1073775771.db2.gz VXUVNGFJUUQINA-KRWDZBQOSA-N 1 0 383.452 -0.155 20 30 GBEDRO N#Cc1cccc(CNC(=O)C(=O)N2CCC[C@@H](C(=O)N3CC[NH2+]CC3)C2)c1 ZINC000419083084 1073775919 /nfs/dbraw/zinc/77/59/19/1073775919.db2.gz VXUVNGFJUUQINA-QGZVFWFLSA-N 1 0 383.452 -0.155 20 30 GBEDRO O=C(NCC#Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000419113217 1073785590 /nfs/dbraw/zinc/78/55/90/1073785590.db2.gz KZCIDUDMIODBOF-GOSISDBHSA-N 1 0 382.464 -0.175 20 30 GBEDRO O=C(NCC#Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000419113218 1073785438 /nfs/dbraw/zinc/78/54/38/1073785438.db2.gz KZCIDUDMIODBOF-SFHVURJKSA-N 1 0 382.464 -0.175 20 30 GBEDRO N#Cc1ccc(CNC(=O)C(=O)N2CCC[C@H](C(=O)N3CC[NH2+]CC3)C2)cc1 ZINC000419278757 1073893729 /nfs/dbraw/zinc/89/37/29/1073893729.db2.gz HNIUBPGZVRALDY-KRWDZBQOSA-N 1 0 383.452 -0.155 20 30 GBEDRO N#Cc1ccc(CNC(=O)C(=O)N2CCC[C@@H](C(=O)N3CC[NH2+]CC3)C2)cc1 ZINC000419278759 1073893395 /nfs/dbraw/zinc/89/33/95/1073893395.db2.gz HNIUBPGZVRALDY-QGZVFWFLSA-N 1 0 383.452 -0.155 20 30 GBEDRO N#Cc1ccc(OCCNC(=O)C(=O)N2CCC[C@H](C(=O)NCC[NH3+])C2)cc1 ZINC000419463278 1072171273 /nfs/dbraw/zinc/17/12/73/1072171273.db2.gz LFXRVMLSYLUXIB-HNNXBMFYSA-N 1 0 387.440 -0.633 20 30 GBEDRO N#Cc1ccc(OCCNC(=O)C(=O)N2CCC[C@@H](C(=O)NCC[NH3+])C2)cc1 ZINC000419463280 1072171190 /nfs/dbraw/zinc/17/11/90/1072171190.db2.gz LFXRVMLSYLUXIB-OAHLLOKOSA-N 1 0 387.440 -0.633 20 30 GBEDRO N#Cc1cccc(CCNC(=O)C(=O)N2CCC[C@@H](C(=O)N3CC[NH2+]CC3)C2)c1 ZINC000419707253 1072191371 /nfs/dbraw/zinc/19/13/71/1072191371.db2.gz LVXNPCVUXOFUFQ-GOSISDBHSA-N 1 0 397.479 -0.113 20 30 GBEDRO N#Cc1cccc(CCNC(=O)C(=O)N2CCC[C@H](C(=O)N3CC[NH2+]CC3)C2)c1 ZINC000419707455 1072191427 /nfs/dbraw/zinc/19/14/27/1072191427.db2.gz LVXNPCVUXOFUFQ-SFHVURJKSA-N 1 0 397.479 -0.113 20 30 GBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CCC[C@H](N3CCNCC3=O)C2)CC1 ZINC000419726451 1072193260 /nfs/dbraw/zinc/19/32/60/1072193260.db2.gz JTDVADSQXDODSD-KRWDZBQOSA-N 1 0 391.516 -0.434 20 30 GBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CCC[C@@H](N3CCNCC3=O)C2)CC1 ZINC000419726452 1072193143 /nfs/dbraw/zinc/19/31/43/1072193143.db2.gz JTDVADSQXDODSD-QGZVFWFLSA-N 1 0 391.516 -0.434 20 30 GBEDRO N#Cc1ccc(CN2CCN(C(=O)C(=O)NCCCN3CC[NH2+]CC3)CC2)cc1 ZINC000419842619 1072212113 /nfs/dbraw/zinc/21/21/13/1072212113.db2.gz BQHNTVDFOHKPMZ-UHFFFAOYSA-N 1 0 398.511 -0.386 20 30 GBEDRO C[NH2+]CCCNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000419844527 1072212905 /nfs/dbraw/zinc/21/29/05/1072212905.db2.gz LWGOZNAMMSFUMR-UHFFFAOYSA-N 1 0 393.469 -0.883 20 30 GBEDRO N#Cc1ccccc1N1CCCN(C(=O)C(=O)NCCN2CC[NH2+]CC2)CC1 ZINC000419846874 1072207313 /nfs/dbraw/zinc/20/73/13/1072207313.db2.gz AMVFPJFPZPDMHC-UHFFFAOYSA-N 1 0 384.484 -0.382 20 30 GBEDRO COCCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCCCN1CC[NH2+]CC1 ZINC000419850026 1072207903 /nfs/dbraw/zinc/20/79/03/1072207903.db2.gz DQAXCIBTJQENNN-UHFFFAOYSA-N 1 0 387.484 -0.055 20 30 GBEDRO C[NH2+]CCCNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000419854610 1072214591 /nfs/dbraw/zinc/21/45/91/1072214591.db2.gz VLFHIUJYPNHBFS-UHFFFAOYSA-N 1 0 393.469 -0.883 20 30 GBEDRO N#C[C@@H]1CN(C(=O)C(=O)NCCN2CC[NH2+]CC2)CCN1Cc1ccccc1 ZINC000419861494 1072216058 /nfs/dbraw/zinc/21/60/58/1072216058.db2.gz FEKFVRYAAXGFOX-GOSISDBHSA-N 1 0 384.484 -0.756 20 30 GBEDRO N#C[C@H]1CN(C(=O)C(=O)NCCN2CC[NH2+]CC2)CCN1Cc1ccccc1 ZINC000419861495 1072216129 /nfs/dbraw/zinc/21/61/29/1072216129.db2.gz FEKFVRYAAXGFOX-SFHVURJKSA-N 1 0 384.484 -0.756 20 30 GBEDRO N#Cc1cccc(OC2CCN(C(=O)C(=O)NCCN3CC[NH2+]CC3)CC2)c1 ZINC000419861961 1072216132 /nfs/dbraw/zinc/21/61/32/1072216132.db2.gz FTUPRDFCUHPDQB-UHFFFAOYSA-N 1 0 385.468 -0.051 20 30 GBEDRO N#Cc1ccc(CN2CCN(C(=O)C(=O)NCCN3CC[NH2+]CC3)CC2)cc1 ZINC000419864451 1072216806 /nfs/dbraw/zinc/21/68/06/1072216806.db2.gz IYIICKJNHFJSCM-UHFFFAOYSA-N 1 0 384.484 -0.776 20 30 GBEDRO N#Cc1c(F)cccc1N1CCN(C(=O)C(=O)NCCN2CC[NH2+]CC2)CC1 ZINC000419865244 1072216819 /nfs/dbraw/zinc/21/68/19/1072216819.db2.gz JPQGFIQSWZLURP-UHFFFAOYSA-N 1 0 388.447 -0.633 20 30 GBEDRO CC[NH2+]CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000419868695 1072218307 /nfs/dbraw/zinc/21/83/07/1072218307.db2.gz IFRWXECCODYOAA-UHFFFAOYSA-N 1 0 393.469 -0.883 20 30 GBEDRO N#C[C@H]1CN(C(=O)C(=O)NCCCN2CC[NH2+]CC2)CCN1Cc1ccccc1 ZINC000419876450 1072220817 /nfs/dbraw/zinc/22/08/17/1072220817.db2.gz VQKUTPNYDSJXMB-IBGZPJMESA-N 1 0 398.511 -0.366 20 30 GBEDRO N#C[C@@H]1CN(C(=O)C(=O)NCCCN2CC[NH2+]CC2)CCN1Cc1ccccc1 ZINC000419876451 1072220739 /nfs/dbraw/zinc/22/07/39/1072220739.db2.gz VQKUTPNYDSJXMB-LJQANCHMSA-N 1 0 398.511 -0.366 20 30 GBEDRO N#Cc1ccc(CN2CCCN(C(=O)C(=O)NCCN3CC[NH2+]CC3)CC2)cc1 ZINC000419876499 1072220895 /nfs/dbraw/zinc/22/08/95/1072220895.db2.gz VWIGXHZSFQAMKV-UHFFFAOYSA-N 1 0 398.511 -0.386 20 30 GBEDRO N#Cc1ccccc1N1CCN(C(=O)C(=O)NCCCN2CC[NH2+]CC2)CC1 ZINC000419879537 1072221698 /nfs/dbraw/zinc/22/16/98/1072221698.db2.gz YWPOUKJLVVJXFI-UHFFFAOYSA-N 1 0 384.484 -0.382 20 30 GBEDRO N#Cc1ccc(OC2CCN(C(=O)C(=O)NCCN3CC[NH2+]CC3)CC2)cc1 ZINC000419879584 1072221659 /nfs/dbraw/zinc/22/16/59/1072221659.db2.gz ZIYGMEOCGAOYND-UHFFFAOYSA-N 1 0 385.468 -0.051 20 30 GBEDRO CC[NH2+]CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000419882406 1072222425 /nfs/dbraw/zinc/22/24/25/1072222425.db2.gz CEHVCKFIOZESNR-UHFFFAOYSA-N 1 0 393.469 -0.883 20 30 GBEDRO N#Cc1ccc(N2CCN(C(=O)C(=O)NCCN3CC[NH2+]CC3)CC2)c(F)c1 ZINC000419885745 1072222941 /nfs/dbraw/zinc/22/29/41/1072222941.db2.gz OWVOOMOROATNRM-UHFFFAOYSA-N 1 0 388.447 -0.633 20 30 GBEDRO N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)C(=O)N[C@@H]2CC[NH2+]C2)CC1 ZINC000419898017 1072225134 /nfs/dbraw/zinc/22/51/34/1072225134.db2.gz ZEMQDOSEQHOTOG-GFCCVEGCSA-N 1 0 384.396 -0.067 20 30 GBEDRO N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)C(=O)N[C@H]2CC[NH2+]C2)CC1 ZINC000419898018 1072224931 /nfs/dbraw/zinc/22/49/31/1072224931.db2.gz ZEMQDOSEQHOTOG-LBPRGKRZSA-N 1 0 384.396 -0.067 20 30 GBEDRO C[C@H](C[NH3+])CNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000419937269 1072231553 /nfs/dbraw/zinc/23/15/53/1072231553.db2.gz FQZZSWNQWIMULM-CYBMUJFWSA-N 1 0 393.469 -0.898 20 30 GBEDRO C[C@@H](C[NH3+])CNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000419937270 1072231636 /nfs/dbraw/zinc/23/16/36/1072231636.db2.gz FQZZSWNQWIMULM-ZDUSSCGKSA-N 1 0 393.469 -0.898 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C[NH3+])CC(C)C)CC2)c1C#N ZINC000419948792 1072229756 /nfs/dbraw/zinc/22/97/56/1072229756.db2.gz GHXIZJFKDVJXTK-AWEZNQCLSA-N 1 0 375.477 -0.262 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C[NH3+])CC(C)C)CC2)c1C#N ZINC000419948794 1072229997 /nfs/dbraw/zinc/22/99/97/1072229997.db2.gz GHXIZJFKDVJXTK-CQSZACIVSA-N 1 0 375.477 -0.262 20 30 GBEDRO C[C@H](C[NH3+])CNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000419958736 1072232935 /nfs/dbraw/zinc/23/29/35/1072232935.db2.gz QMLLRPHQJIYNKS-CYBMUJFWSA-N 1 0 393.469 -0.898 20 30 GBEDRO C[C@@H](C[NH3+])CNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000419958742 1072232872 /nfs/dbraw/zinc/23/28/72/1072232872.db2.gz QMLLRPHQJIYNKS-ZDUSSCGKSA-N 1 0 393.469 -0.898 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H](C[NH3+])C2CCCCC2)CC1 ZINC000419984634 1072232790 /nfs/dbraw/zinc/23/27/90/1072232790.db2.gz XUFZLPNJDWWZRS-INIZCTEOSA-N 1 0 379.505 -0.543 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H](C[NH3+])C2CCCCC2)CC1 ZINC000419984635 1072233278 /nfs/dbraw/zinc/23/32/78/1072233278.db2.gz XUFZLPNJDWWZRS-MRXNPFEDSA-N 1 0 379.505 -0.543 20 30 GBEDRO C[C@H](CC[NH3+])NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000419992433 1072236874 /nfs/dbraw/zinc/23/68/74/1072236874.db2.gz JJJADLJWOJHXCL-CYBMUJFWSA-N 1 0 393.469 -0.755 20 30 GBEDRO C[C@@H](CC[NH3+])NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000419992435 1072236853 /nfs/dbraw/zinc/23/68/53/1072236853.db2.gz JJJADLJWOJHXCL-ZDUSSCGKSA-N 1 0 393.469 -0.755 20 30 GBEDRO C[C@H](CC[NH3+])NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000419994349 1072237405 /nfs/dbraw/zinc/23/74/05/1072237405.db2.gz MYGDAKYUIOCPLC-CYBMUJFWSA-N 1 0 393.469 -0.755 20 30 GBEDRO C[C@@H](CC[NH3+])NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000419994352 1072237748 /nfs/dbraw/zinc/23/77/48/1072237748.db2.gz MYGDAKYUIOCPLC-ZDUSSCGKSA-N 1 0 393.469 -0.755 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H]3CCCC[C@@H]3C[NH3+])CC2)c1C#N ZINC000420021261 1072238885 /nfs/dbraw/zinc/23/88/85/1072238885.db2.gz TZJMLTJEVNXKTR-GDBMZVCRSA-N 1 0 387.488 -0.118 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H]3CCCC[C@H]3C[NH3+])CC2)c1C#N ZINC000420021268 1072239145 /nfs/dbraw/zinc/23/91/45/1072239145.db2.gz TZJMLTJEVNXKTR-GOEBONIOSA-N 1 0 387.488 -0.118 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CCCC[C@H]3C[NH3+])CC2)c1C#N ZINC000420021271 1072238933 /nfs/dbraw/zinc/23/89/33/1072238933.db2.gz TZJMLTJEVNXKTR-HOCLYGCPSA-N 1 0 387.488 -0.118 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CCCC[C@@H]3C[NH3+])CC2)c1C#N ZINC000420021277 1072239048 /nfs/dbraw/zinc/23/90/48/1072239048.db2.gz TZJMLTJEVNXKTR-ZBFHGGJFSA-N 1 0 387.488 -0.118 20 30 GBEDRO C[C@@H]1OC(C)(C)[NH2+][C@@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000420023310 1072239816 /nfs/dbraw/zinc/23/98/16/1072239816.db2.gz AOSNHELKRVYTKN-DZGCQCFKSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@H]1OC(C)(C)[NH2+][C@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000420023311 1072239755 /nfs/dbraw/zinc/23/97/55/1072239755.db2.gz AOSNHELKRVYTKN-HIFRSBDPSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@H]1OC(C)(C)[NH2+][C@@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000420023312 1072240170 /nfs/dbraw/zinc/24/01/70/1072240170.db2.gz AOSNHELKRVYTKN-UKRRQHHQSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@@H]1OC(C)(C)[NH2+][C@H]1CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000420023313 1072239911 /nfs/dbraw/zinc/23/99/11/1072239911.db2.gz AOSNHELKRVYTKN-ZFWWWQNUSA-N 1 0 386.456 -0.169 20 30 GBEDRO CN(CC(=O)NC[C@@](C)(O)CC[NH+](C)C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000420032210 1072241573 /nfs/dbraw/zinc/24/15/73/1072241573.db2.gz GHGYAKDQPHEQDZ-KRWDZBQOSA-N 1 0 382.486 -0.002 20 30 GBEDRO CN(CC(=O)NC[C@](C)(O)CC[NH+](C)C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000420032211 1072241888 /nfs/dbraw/zinc/24/18/88/1072241888.db2.gz GHGYAKDQPHEQDZ-QGZVFWFLSA-N 1 0 382.486 -0.002 20 30 GBEDRO CC(C)([NH3+])CNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000420040874 1072246440 /nfs/dbraw/zinc/24/64/40/1072246440.db2.gz BHJLAYBNSFEITG-UHFFFAOYSA-N 1 0 393.469 -0.755 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC[NH2+]C2CCCCCC2)CC1 ZINC000420048146 1072247691 /nfs/dbraw/zinc/24/76/91/1072247691.db2.gz XJINFHZOSAZHMP-UHFFFAOYSA-N 1 0 393.532 -0.139 20 30 GBEDRO C[C@@H]1OC(C)(C)[NH2+][C@@H]1CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1 ZINC000420049020 1072247592 /nfs/dbraw/zinc/24/75/92/1072247592.db2.gz XZYBXIIDFPOOII-DZGCQCFKSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@H]1OC(C)(C)[NH2+][C@H]1CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1 ZINC000420049021 1072247543 /nfs/dbraw/zinc/24/75/43/1072247543.db2.gz XZYBXIIDFPOOII-HIFRSBDPSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@H]1OC(C)(C)[NH2+][C@@H]1CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1 ZINC000420049022 1072247681 /nfs/dbraw/zinc/24/76/81/1072247681.db2.gz XZYBXIIDFPOOII-UKRRQHHQSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@@H]1OC(C)(C)[NH2+][C@H]1CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1 ZINC000420049023 1072247606 /nfs/dbraw/zinc/24/76/06/1072247606.db2.gz XZYBXIIDFPOOII-ZFWWWQNUSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@@H]1OC(C)(C)[NH2+][C@@H]1CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000420049877 1072247139 /nfs/dbraw/zinc/24/71/39/1072247139.db2.gz YOPDRBGGASXPDN-DZGCQCFKSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@H]1OC(C)(C)[NH2+][C@H]1CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000420049878 1072247207 /nfs/dbraw/zinc/24/72/07/1072247207.db2.gz YOPDRBGGASXPDN-HIFRSBDPSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@H]1OC(C)(C)[NH2+][C@@H]1CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000420049879 1072247345 /nfs/dbraw/zinc/24/73/45/1072247345.db2.gz YOPDRBGGASXPDN-UKRRQHHQSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@@H]1OC(C)(C)[NH2+][C@H]1CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000420049880 1072247709 /nfs/dbraw/zinc/24/77/09/1072247709.db2.gz YOPDRBGGASXPDN-ZFWWWQNUSA-N 1 0 386.456 -0.169 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H](C[NH3+])C3CCCC3)CC2)c1C#N ZINC000420057977 1072243184 /nfs/dbraw/zinc/24/31/84/1072243184.db2.gz DJZBIQMDPJKPGL-INIZCTEOSA-N 1 0 387.488 -0.118 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H](C[NH3+])C3CCCC3)CC2)c1C#N ZINC000420057978 1072243623 /nfs/dbraw/zinc/24/36/23/1072243623.db2.gz DJZBIQMDPJKPGL-MRXNPFEDSA-N 1 0 387.488 -0.118 20 30 GBEDRO C[C@@H]1OC(C)(C)[NH2+][C@@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000420064575 1072251795 /nfs/dbraw/zinc/25/17/95/1072251795.db2.gz OTPJSMZNRSXVIN-DZGCQCFKSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@H]1OC(C)(C)[NH2+][C@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000420064576 1072251845 /nfs/dbraw/zinc/25/18/45/1072251845.db2.gz OTPJSMZNRSXVIN-HIFRSBDPSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@H]1OC(C)(C)[NH2+][C@@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000420064578 1072251998 /nfs/dbraw/zinc/25/19/98/1072251998.db2.gz OTPJSMZNRSXVIN-UKRRQHHQSA-N 1 0 386.456 -0.169 20 30 GBEDRO C[C@@H]1OC(C)(C)[NH2+][C@H]1CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1 ZINC000420064580 1072252888 /nfs/dbraw/zinc/25/28/88/1072252888.db2.gz OTPJSMZNRSXVIN-ZFWWWQNUSA-N 1 0 386.456 -0.169 20 30 GBEDRO CC(C)([NH3+])CNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000420084983 1072251594 /nfs/dbraw/zinc/25/15/94/1072251594.db2.gz YTYSYKLZYGRWCS-UHFFFAOYSA-N 1 0 393.469 -0.755 20 30 GBEDRO CCC([NH3+])(CC)CNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000420086297 1072251551 /nfs/dbraw/zinc/25/15/51/1072251551.db2.gz YXFAWRAVJBPGJM-UHFFFAOYSA-N 1 0 375.477 -0.118 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc3c(c2)C[NH2+]C3)CC1 ZINC000420091285 1072254659 /nfs/dbraw/zinc/25/46/59/1072254659.db2.gz AOUHYNLTRZWMHG-UHFFFAOYSA-N 1 0 385.468 -0.648 20 30 GBEDRO C[C@@H]1CC[NH2+]C[C@@H]1NC(=O)C(=O)N1C[C@H](C#N)[C@]2(C1)c1ccccc1NC2=O ZINC000420110263 1072254105 /nfs/dbraw/zinc/25/41/05/1072254105.db2.gz BRALDMWCVXFKAX-AFTNEDFKSA-N 1 0 381.436 -0.027 20 30 GBEDRO 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N#Cc1ccc(N2CCN(C(=O)C(=O)N3CCO[C@@H](C[NH3+])C3)CC2)c(F)c1 ZINC000423218227 1072505866 /nfs/dbraw/zinc/50/58/66/1072505866.db2.gz UEUIWTFUBUSYSX-AWEZNQCLSA-N 1 0 375.404 -0.468 20 30 GBEDRO N#Cc1ccc(N2CCN(C(=O)C(=O)N3CCO[C@H](C[NH3+])C3)CC2)c(F)c1 ZINC000423218228 1072506266 /nfs/dbraw/zinc/50/62/66/1072506266.db2.gz UEUIWTFUBUSYSX-CQSZACIVSA-N 1 0 375.404 -0.468 20 30 GBEDRO N#C[C@@H]1CN(C(=O)C(=O)N2CCCO[C@@H](C[NH3+])C2)CCN1Cc1ccccc1 ZINC000423341469 1072517179 /nfs/dbraw/zinc/51/71/79/1072517179.db2.gz UNYYUJLRIAAJQZ-MSOLQXFVSA-N 1 0 385.468 -0.201 20 30 GBEDRO N#C[C@@H]1CN(C(=O)C(=O)N2CCCO[C@H](C[NH3+])C2)CCN1Cc1ccccc1 ZINC000423341472 1072516919 /nfs/dbraw/zinc/51/69/19/1072516919.db2.gz UNYYUJLRIAAJQZ-QZTJIDSGSA-N 1 0 385.468 -0.201 20 30 GBEDRO N#C[C@H]1CN(C(=O)C(=O)N2CCCO[C@@H](C[NH3+])C2)CCN1Cc1ccccc1 ZINC000423341474 1072517062 /nfs/dbraw/zinc/51/70/62/1072517062.db2.gz UNYYUJLRIAAJQZ-ROUUACIJSA-N 1 0 385.468 -0.201 20 30 GBEDRO N#C[C@H]1CN(C(=O)C(=O)N2CCCO[C@H](C[NH3+])C2)CCN1Cc1ccccc1 ZINC000423341475 1072517445 /nfs/dbraw/zinc/51/74/45/1072517445.db2.gz UNYYUJLRIAAJQZ-ZWKOTPCHSA-N 1 0 385.468 -0.201 20 30 GBEDRO N#Cc1cccc(N2CCN(C(=O)C(=O)N3CCN([C@H]4CC[NH2+]C4)CC3)CC2)n1 ZINC000423419757 1072522217 /nfs/dbraw/zinc/52/22/17/1072522217.db2.gz APGHHVKIXQFYGB-KRWDZBQOSA-N 1 0 397.483 -0.892 20 30 GBEDRO N#Cc1cccc(N2CCN(C(=O)C(=O)N3CCN([C@@H]4CC[NH2+]C4)CC3)CC2)n1 ZINC000423419759 1072521860 /nfs/dbraw/zinc/52/18/60/1072521860.db2.gz APGHHVKIXQFYGB-QGZVFWFLSA-N 1 0 397.483 -0.892 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CCC[C@@]4(CC[NH2+]C4)C3)CC2)c1C#N ZINC000423436718 1072524945 /nfs/dbraw/zinc/52/49/45/1072524945.db2.gz FSWGWIXXDRBSJY-FQEVSTJZSA-N 1 0 399.499 -0.149 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CCC[C@]4(CC[NH2+]C4)C3)CC2)c1C#N ZINC000423436721 1072525064 /nfs/dbraw/zinc/52/50/64/1072525064.db2.gz FSWGWIXXDRBSJY-HXUWFJFHSA-N 1 0 399.499 -0.149 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N(C)CC(C)(C)C[NH3+])CC2)c1C#N ZINC000423445708 1072522912 /nfs/dbraw/zinc/52/29/12/1072522912.db2.gz NCRKOGTTXHUIDO-UHFFFAOYSA-N 1 0 375.477 -0.308 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3C[C@@H]4CCC[C@@H]([NH3+])[C@H]4C3)CC2)c1C#N ZINC000423450081 1072523827 /nfs/dbraw/zinc/52/38/27/1072523827.db2.gz SHJOEQINAXLFDL-BHYGNILZSA-N 1 0 399.499 -0.165 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3C[C@@H]4CCC[C@H]([NH3+])[C@@H]4C3)CC2)c1C#N ZINC000423450085 1072524160 /nfs/dbraw/zinc/52/41/60/1072524160.db2.gz SHJOEQINAXLFDL-UAGQMJEPSA-N 1 0 399.499 -0.165 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3C[C@@H]4CCC[C@@H]([NH3+])[C@@H]4C3)CC2)c1C#N ZINC000423450086 1072524121 /nfs/dbraw/zinc/52/41/21/1072524121.db2.gz SHJOEQINAXLFDL-USXIJHARSA-N 1 0 399.499 -0.165 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3C[C@@H]4CCC[C@H]([NH3+])[C@H]4C3)CC2)c1C#N ZINC000423450088 1072523736 /nfs/dbraw/zinc/52/37/36/1072523736.db2.gz SHJOEQINAXLFDL-XIRDDKMYSA-N 1 0 399.499 -0.165 20 30 GBEDRO 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Cc1nn(C)c(N2CCN(C(=O)C(=O)N3C[C@@H](C)[C@](C)(C[NH3+])C3)CC2)c1C#N ZINC000423454451 1072527907 /nfs/dbraw/zinc/52/79/07/1072527907.db2.gz ZAMFQSMGPHLQTJ-BFUOFWGJSA-N 1 0 387.488 -0.308 20 30 GBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 ZINC000423540977 1072533857 /nfs/dbraw/zinc/53/38/57/1072533857.db2.gz KHISVVRPAMMKHF-FXUDXRNXSA-N 1 0 397.483 -0.029 20 30 GBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1C[C@@H]2CCC[C@@H]([NH3+])[C@@H]2C1 ZINC000423540978 1072534022 /nfs/dbraw/zinc/53/40/22/1072534022.db2.gz KHISVVRPAMMKHF-QKPAOTATSA-N 1 0 397.483 -0.029 20 30 GBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1C[C@@H]2CCC[C@H]([NH3+])[C@@H]2C1 ZINC000423540979 1072533464 /nfs/dbraw/zinc/53/34/64/1072533464.db2.gz KHISVVRPAMMKHF-QXSJWSMHSA-N 1 0 397.483 -0.029 20 30 GBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 ZINC000423540980 1072533926 /nfs/dbraw/zinc/53/39/26/1072533926.db2.gz KHISVVRPAMMKHF-UGUYLWEFSA-N 1 0 397.483 -0.029 20 30 GBEDRO C[C@@H]1CCN(C(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)C[C@@H]1C[NH3+] ZINC000423544022 1072535190 /nfs/dbraw/zinc/53/51/90/1072535190.db2.gz NUXOIAJDJXDOPB-ILXRZTDVSA-N 1 0 385.472 -0.171 20 30 GBEDRO C[C@@H]1CCN(C(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)C[C@@H]1C[NH3+] ZINC000423544023 1072534989 /nfs/dbraw/zinc/53/49/89/1072534989.db2.gz NUXOIAJDJXDOPB-KFWWJZLASA-N 1 0 385.472 -0.171 20 30 GBEDRO C[C@@H]1CCN(C(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)C[C@H]1C[NH3+] ZINC000423544024 1072534887 /nfs/dbraw/zinc/53/48/87/1072534887.db2.gz NUXOIAJDJXDOPB-QLFBSQMISA-N 1 0 385.472 -0.171 20 30 GBEDRO C[C@@H]1CCN(C(=O)C(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)C[C@H]1C[NH3+] ZINC000423544026 1072534859 /nfs/dbraw/zinc/53/48/59/1072534859.db2.gz NUXOIAJDJXDOPB-RBSFLKMASA-N 1 0 385.472 -0.171 20 30 GBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000423548340 1072535570 /nfs/dbraw/zinc/53/55/70/1072535570.db2.gz QTDSPZQXEDKQQC-FOIQADDNSA-N 1 0 397.483 -0.013 20 30 GBEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000423548341 1072535596 /nfs/dbraw/zinc/53/55/96/1072535596.db2.gz QTDSPZQXEDKQQC-MGPUTAFESA-N 1 0 397.483 -0.013 20 30 GBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000423548342 1072535730 /nfs/dbraw/zinc/53/57/30/1072535730.db2.gz QTDSPZQXEDKQQC-QRWLVFNGSA-N 1 0 397.483 -0.013 20 30 GBEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000423548343 1072535724 /nfs/dbraw/zinc/53/57/24/1072535724.db2.gz QTDSPZQXEDKQQC-YWZLYKJASA-N 1 0 397.483 -0.013 20 30 GBEDRO C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1C[C@H]2CCC[C@@H](C1)[NH2+]2 ZINC000423552517 1072536170 /nfs/dbraw/zinc/53/61/70/1072536170.db2.gz VFYJXUUQXFMQNT-KFWWJZLASA-N 1 0 383.456 -0.262 20 30 GBEDRO C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1C[C@H]2CCC[C@@H](C1)[NH2+]2 ZINC000423552518 1072536202 /nfs/dbraw/zinc/53/62/02/1072536202.db2.gz VFYJXUUQXFMQNT-SOUVJXGZSA-N 1 0 383.456 -0.262 20 30 GBEDRO N#Cc1ccc(OC2CN(C(=O)C(=O)N3CCN([C@H]4CC[NH2+]C4)CC3)C2)cc1 ZINC000423564508 1072536875 /nfs/dbraw/zinc/53/68/75/1072536875.db2.gz OWAKVFBULAHACT-INIZCTEOSA-N 1 0 383.452 -0.346 20 30 GBEDRO N#Cc1ccc(OC2CN(C(=O)C(=O)N3CCN([C@@H]4CC[NH2+]C4)CC3)C2)cc1 ZINC000423564509 1072536911 /nfs/dbraw/zinc/53/69/11/1072536911.db2.gz OWAKVFBULAHACT-MRXNPFEDSA-N 1 0 383.452 -0.346 20 30 GBEDRO N#Cc1ccc(OC2CN(C(=O)C(=O)N3CC[C@H](N4CC[NH2+]CC4)C3)C2)cc1 ZINC000423565957 1072536896 /nfs/dbraw/zinc/53/68/96/1072536896.db2.gz PRVFWBOZLKZIAV-INIZCTEOSA-N 1 0 383.452 -0.346 20 30 GBEDRO N#Cc1ccc(OC2CN(C(=O)C(=O)N3CC[C@@H](N4CC[NH2+]CC4)C3)C2)cc1 ZINC000423565959 1072536978 /nfs/dbraw/zinc/53/69/78/1072536978.db2.gz PRVFWBOZLKZIAV-MRXNPFEDSA-N 1 0 383.452 -0.346 20 30 GBEDRO N#Cc1ccc(OC2CN(C(=O)C(=O)N3CCC[C@H](C(=O)NCC[NH3+])C3)C2)cc1 ZINC000423566917 1072537416 /nfs/dbraw/zinc/53/74/16/1072537416.db2.gz QGVUEIJOXZCJSN-HNNXBMFYSA-N 1 0 399.451 -0.539 20 30 GBEDRO N#Cc1ccc(OC2CN(C(=O)C(=O)N3CCC[C@@H](C(=O)NCC[NH3+])C3)C2)cc1 ZINC000423566921 1072537895 /nfs/dbraw/zinc/53/78/95/1072537895.db2.gz QGVUEIJOXZCJSN-OAHLLOKOSA-N 1 0 399.451 -0.539 20 30 GBEDRO CCCN(C(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1)[C@H]1CC[NH2+]C1 ZINC000423641033 1072550617 /nfs/dbraw/zinc/55/06/17/1072550617.db2.gz ARBRSBWVXKTKLI-HNNXBMFYSA-N 1 0 387.488 -0.151 20 30 GBEDRO CCCN(C(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1)[C@@H]1CC[NH2+]C1 ZINC000423641035 1072550573 /nfs/dbraw/zinc/55/05/73/1072550573.db2.gz ARBRSBWVXKTKLI-OAHLLOKOSA-N 1 0 387.488 -0.151 20 30 GBEDRO CN(C(=O)C(=O)N1CCN(c2cccc(F)c2C#N)CC1)[C@H]1C[NH2+]C[C@@H]1O ZINC000423664479 1072557536 /nfs/dbraw/zinc/55/75/36/1072557536.db2.gz IDSXLGTZQOBQML-HOTGVXAUSA-N 1 0 375.404 -0.863 20 30 GBEDRO CN(C(=O)C(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)[C@H]1C[NH2+]C[C@@H]1O ZINC000423685615 1072564119 /nfs/dbraw/zinc/56/41/19/1072564119.db2.gz SNGYGVAJHJLTGC-HOTGVXAUSA-N 1 0 390.415 -0.142 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)N(CC[NH3+])Cc2ccccc2)CC1 ZINC000423694777 1072560532 /nfs/dbraw/zinc/56/05/32/1072560532.db2.gz UMJFDARREQSWIS-UHFFFAOYSA-N 1 0 387.484 -0.580 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CCCC[C@H]3[C@H](C)[NH3+])CC2)c1C#N ZINC000423697704 1072561435 /nfs/dbraw/zinc/56/14/35/1072561435.db2.gz NJDYESJSFCVVQP-BBRMVZONSA-N 1 0 387.488 -0.023 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CCCC[C@H]3[C@@H](C)[NH3+])CC2)c1C#N ZINC000423697705 1072561132 /nfs/dbraw/zinc/56/11/32/1072561132.db2.gz NJDYESJSFCVVQP-CJNGLKHVSA-N 1 0 387.488 -0.023 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CCCC[C@@H]3[C@@H](C)[NH3+])CC2)c1C#N ZINC000423697706 1072561069 /nfs/dbraw/zinc/56/10/69/1072561069.db2.gz NJDYESJSFCVVQP-CZUORRHYSA-N 1 0 387.488 -0.023 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CCCC[C@@H]3[C@H](C)[NH3+])CC2)c1C#N ZINC000423697707 1072560994 /nfs/dbraw/zinc/56/09/94/1072560994.db2.gz NJDYESJSFCVVQP-XJKSGUPXSA-N 1 0 387.488 -0.023 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CC[C@H]4CC[C@@H](C3)[NH2+]4)CC2)c1C#N ZINC000423697745 1072561369 /nfs/dbraw/zinc/56/13/69/1072561369.db2.gz NMWSWAGSMCDFOJ-CABCVRRESA-N 1 0 385.472 -0.398 20 30 GBEDRO Cc1nsc(N2CCN(C(=O)C(=O)N3CCO[C@H](C[NH3+])C3)CC2)c1C#N ZINC000423699596 1072560977 /nfs/dbraw/zinc/56/09/77/1072560977.db2.gz QERBUGSGGPSGPW-GFCCVEGCSA-N 1 0 378.458 -0.842 20 30 GBEDRO Cc1nsc(N2CCN(C(=O)C(=O)N3CCO[C@@H](C[NH3+])C3)CC2)c1C#N ZINC000423699597 1072561072 /nfs/dbraw/zinc/56/10/72/1072561072.db2.gz QERBUGSGGPSGPW-LBPRGKRZSA-N 1 0 378.458 -0.842 20 30 GBEDRO Cc1nsc(N2CCN(C(=O)C(=O)N3CCCO[C@H](C[NH3+])C3)CC2)c1C#N ZINC000423703909 1072571478 /nfs/dbraw/zinc/57/14/78/1072571478.db2.gz CVNSZNHKLWNKQZ-CYBMUJFWSA-N 1 0 392.485 -0.452 20 30 GBEDRO Cc1nsc(N2CCN(C(=O)C(=O)N3CCCO[C@@H](C[NH3+])C3)CC2)c1C#N ZINC000423703910 1072571180 /nfs/dbraw/zinc/57/11/80/1072571180.db2.gz CVNSZNHKLWNKQZ-ZDUSSCGKSA-N 1 0 392.485 -0.452 20 30 GBEDRO C[C@H](C[NH3+])N(C)C(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000423712244 1072566685 /nfs/dbraw/zinc/56/66/85/1072566685.db2.gz CVONSFYVCXTDEM-CYBMUJFWSA-N 1 0 393.469 -0.803 20 30 GBEDRO C[C@@H](C[NH3+])N(C)C(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000423712246 1072566880 /nfs/dbraw/zinc/56/68/80/1072566880.db2.gz CVONSFYVCXTDEM-ZDUSSCGKSA-N 1 0 393.469 -0.803 20 30 GBEDRO C[C@H](C[NH3+])N(C)C(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000423718792 1072568524 /nfs/dbraw/zinc/56/85/24/1072568524.db2.gz LQKAMJJWFAGWSF-CYBMUJFWSA-N 1 0 393.469 -0.803 20 30 GBEDRO C[C@@H](C[NH3+])N(C)C(=O)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000423718794 1072568575 /nfs/dbraw/zinc/56/85/75/1072568575.db2.gz LQKAMJJWFAGWSF-ZDUSSCGKSA-N 1 0 393.469 -0.803 20 30 GBEDRO N#C[C@H]1CN(C(=O)C(=O)N2CC[C@@H]3C[NH2+]C[C@@H]32)C[C@@]12C(=O)Nc1ccccc12 ZINC000423719123 1072567985 /nfs/dbraw/zinc/56/79/85/1072567985.db2.gz BYXAFCNBNDLCNU-AFTNEDFKSA-N 1 0 379.420 -0.321 20 30 GBEDRO N#C[C@@H]1CN(C(=O)C(=O)N2CC[C@@H]3C[NH2+]C[C@@H]32)C[C@@]12C(=O)Nc1ccccc12 ZINC000423719124 1072568273 /nfs/dbraw/zinc/56/82/73/1072568273.db2.gz BYXAFCNBNDLCNU-AWUHREGDSA-N 1 0 379.420 -0.321 20 30 GBEDRO N#C[C@@H]1CN(C(=O)C(=O)N2CC[C@@H]3C[NH2+]C[C@@H]32)C[C@]12C(=O)Nc1ccccc12 ZINC000423719125 1072568598 /nfs/dbraw/zinc/56/85/98/1072568598.db2.gz BYXAFCNBNDLCNU-CJOHGPIESA-N 1 0 379.420 -0.321 20 30 GBEDRO N#C[C@H]1CN(C(=O)C(=O)N2CC[C@@H]3C[NH2+]C[C@@H]32)C[C@]12C(=O)Nc1ccccc12 ZINC000423719126 1072568753 /nfs/dbraw/zinc/56/87/53/1072568753.db2.gz BYXAFCNBNDLCNU-MEGQDDJESA-N 1 0 379.420 -0.321 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CCC[C@H](C)[C@@H]3C[NH3+])CC2)c1C#N ZINC000423719273 1072568781 /nfs/dbraw/zinc/56/87/81/1072568781.db2.gz COBAKECXAQMHOF-BBRMVZONSA-N 1 0 387.488 -0.165 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CCC[C@@H](C)[C@@H]3C[NH3+])CC2)c1C#N ZINC000423719275 1072568588 /nfs/dbraw/zinc/56/85/88/1072568588.db2.gz COBAKECXAQMHOF-CJNGLKHVSA-N 1 0 387.488 -0.165 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CCC[C@@H](C)[C@H]3C[NH3+])CC2)c1C#N ZINC000423719277 1072568356 /nfs/dbraw/zinc/56/83/56/1072568356.db2.gz COBAKECXAQMHOF-CZUORRHYSA-N 1 0 387.488 -0.165 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N3CCC[C@H](C)[C@H]3C[NH3+])CC2)c1C#N ZINC000423719278 1072568482 /nfs/dbraw/zinc/56/84/82/1072568482.db2.gz COBAKECXAQMHOF-XJKSGUPXSA-N 1 0 387.488 -0.165 20 30 GBEDRO CCC[C@H]1C[NH2+]CCN1C(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000423721113 1072568665 /nfs/dbraw/zinc/56/86/65/1072568665.db2.gz ONSQXOCFEOIMMV-HNNXBMFYSA-N 1 0 387.488 -0.151 20 30 GBEDRO CCC[C@@H]1C[NH2+]CCN1C(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000423721116 1072568701 /nfs/dbraw/zinc/56/87/01/1072568701.db2.gz ONSQXOCFEOIMMV-OAHLLOKOSA-N 1 0 387.488 -0.151 20 30 GBEDRO N#CCCC[C@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000424087145 1072584207 /nfs/dbraw/zinc/58/42/07/1072584207.db2.gz FBHRKWTYOARGHH-AWEZNQCLSA-N 1 0 379.442 -0.233 20 30 GBEDRO N#CCCC[C@@H]([NH3+])C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000424087146 1072584166 /nfs/dbraw/zinc/58/41/66/1072584166.db2.gz FBHRKWTYOARGHH-CQSZACIVSA-N 1 0 379.442 -0.233 20 30 GBEDRO C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)[C@@H]([NH3+])CCCC#N)CC2)C[C@@H](C)O1 ZINC000424094504 1072584561 /nfs/dbraw/zinc/58/45/61/1072584561.db2.gz LUHNBEGXLQSAOA-KFWWJZLASA-N 1 0 387.506 -0.494 20 30 GBEDRO C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)[C@H]([NH3+])CCCC#N)CC2)C[C@H](C)O1 ZINC000424094507 1072584126 /nfs/dbraw/zinc/58/41/26/1072584126.db2.gz LUHNBEGXLQSAOA-QLFBSQMISA-N 1 0 387.506 -0.494 20 30 GBEDRO C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)[C@H]([NH3+])CCCC#N)CC2)C[C@@H](C)O1 ZINC000424094508 1072584330 /nfs/dbraw/zinc/58/43/30/1072584330.db2.gz LUHNBEGXLQSAOA-RBSFLKMASA-N 1 0 387.506 -0.494 20 30 GBEDRO C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)[C@@H]([NH3+])CCCC#N)CC2)C[C@H](C)O1 ZINC000424094509 1072584188 /nfs/dbraw/zinc/58/41/88/1072584188.db2.gz LUHNBEGXLQSAOA-ZNMIVQPWSA-N 1 0 387.506 -0.494 20 30 GBEDRO CN(C(=O)[C@@H]([NH3+])CCCC#N)C1CCN(CC(=O)N2CCN(C)CC2)CC1 ZINC000424192925 1072586054 /nfs/dbraw/zinc/58/60/54/1072586054.db2.gz QDQVBUMVTWKRPB-KRWDZBQOSA-N 1 0 378.521 -0.296 20 30 GBEDRO CN(C(=O)[C@H]([NH3+])CCCC#N)C1CCN(CC(=O)N2CCN(C)CC2)CC1 ZINC000424192931 1072585753 /nfs/dbraw/zinc/58/57/53/1072585753.db2.gz QDQVBUMVTWKRPB-QGZVFWFLSA-N 1 0 378.521 -0.296 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)N2CC3(C[C@@H]2C)CC[NH2+]CC3)CC1 ZINC000424496450 1072599598 /nfs/dbraw/zinc/59/95/98/1072599598.db2.gz TUKCWZGMDDXDSN-INIZCTEOSA-N 1 0 391.516 -0.577 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)N2CC3(C[C@H]2C)CC[NH2+]CC3)CC1 ZINC000424496453 1072599328 /nfs/dbraw/zinc/59/93/28/1072599328.db2.gz TUKCWZGMDDXDSN-MRXNPFEDSA-N 1 0 391.516 -0.577 20 30 GBEDRO Cn1cc([C@@H]2CN(C(=O)C(=O)N3CC(Oc4ccc(C#N)cc4)C3)C[C@H]2[NH3+])cn1 ZINC000424496723 1072599750 /nfs/dbraw/zinc/59/97/50/1072599750.db2.gz VHRRTBZOMUUUQU-ZWKOTPCHSA-N 1 0 394.435 -0.165 20 30 GBEDRO 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BXJJEKAQYYBCBY-CQSZACIVSA-N 1 0 398.485 -0.530 20 30 GBEDRO C[C@@H](C[NH+](C)C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC#N)CC#N)cc1 ZINC000514679949 1072668103 /nfs/dbraw/zinc/66/81/03/1072668103.db2.gz SNVSGDHQZKKUKW-ZDUSSCGKSA-N 1 0 399.498 -0.047 20 30 GBEDRO C=CCNC(=O)CN1CCN(CC(=O)NCC(C)(C)N2CCOCC2)CC1 ZINC000514858764 1072689657 /nfs/dbraw/zinc/68/96/57/1072689657.db2.gz XQYBXVYIDOJBOY-UHFFFAOYSA-N 1 0 381.521 -0.867 20 30 GBEDRO C[NH+]1CCC(CCO)(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000514862371 1072686810 /nfs/dbraw/zinc/68/68/10/1072686810.db2.gz HIBSTVJODQJKAD-UHFFFAOYSA-N 1 0 380.470 -0.200 20 30 GBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CC[C@H](S(=O)(=O)NCC)C2)CC1 ZINC000514927710 1072693863 /nfs/dbraw/zinc/69/38/63/1072693863.db2.gz LYKJSVPTVHFGIV-HNNXBMFYSA-N 1 0 386.518 -0.317 20 30 GBEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2CC[C@@H](S(=O)(=O)NCC)C2)CC1 ZINC000514927712 1072693763 /nfs/dbraw/zinc/69/37/63/1072693763.db2.gz LYKJSVPTVHFGIV-OAHLLOKOSA-N 1 0 386.518 -0.317 20 30 GBEDRO N#Cc1ccc(S(=O)(=O)NCC(=O)N2CC[C@H](N3CC[NH2+]CC3)C2)cc1 ZINC000515174419 1072708926 /nfs/dbraw/zinc/70/89/26/1072708926.db2.gz NEBRAVBNQQDCDA-HNNXBMFYSA-N 1 0 377.470 -0.657 20 30 GBEDRO N#Cc1ccc(S(=O)(=O)NCC(=O)N2CC[C@@H](N3CC[NH2+]CC3)C2)cc1 ZINC000515174420 1072709216 /nfs/dbraw/zinc/70/92/16/1072709216.db2.gz NEBRAVBNQQDCDA-OAHLLOKOSA-N 1 0 377.470 -0.657 20 30 GBEDRO COCCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCC(=O)N1CC[NH2+]CC1 ZINC000515465186 1072725934 /nfs/dbraw/zinc/72/59/34/1072725934.db2.gz DGPSLKLXARFDOC-UHFFFAOYSA-N 1 0 387.440 -0.919 20 30 GBEDRO N#Cc1ccc(N2CCC[C@H](NC(=O)NCC(=O)N3CC[NH2+]CC3)C2=O)cc1 ZINC000516025856 1072751243 /nfs/dbraw/zinc/75/12/43/1072751243.db2.gz RBINHBZPZWUVGS-INIZCTEOSA-N 1 0 384.440 -0.215 20 30 GBEDRO N#Cc1ccc(N2CCC[C@@H](NC(=O)NCC(=O)N3CC[NH2+]CC3)C2=O)cc1 ZINC000516025859 1072751210 /nfs/dbraw/zinc/75/12/10/1072751210.db2.gz RBINHBZPZWUVGS-MRXNPFEDSA-N 1 0 384.440 -0.215 20 30 GBEDRO Cn1cc([C@@H]2CN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)C[C@H]2[NH3+])cn1 ZINC000516293305 1072764925 /nfs/dbraw/zinc/76/49/25/1072764925.db2.gz HTSXKVRHOQSLBM-JKSUJKDBSA-N 1 0 388.453 -0.477 20 30 GBEDRO C[N@@H+]1C[C@@H]2CN(S(=O)(=O)c3ccc(S(=O)(=O)NCC#N)cc3)C[C@@H]2C1 ZINC000516784799 530073851 /nfs/dbraw/zinc/07/38/51/530073851.db2.gz QXVJEJPMHDUTTI-BETUJISGSA-N 1 0 384.483 -0.329 20 30 GBEDRO COCC1(CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC[NH2+]CC1 ZINC000516970823 1073510846 /nfs/dbraw/zinc/51/08/46/1073510846.db2.gz HAAFKJUQDTXBDD-UHFFFAOYSA-N 1 0 380.470 -0.031 20 30 GBEDRO Cc1nn(CC[NH+](C)C)c(C)c1S(=O)(=O)N1CCN(C(=O)CC#N)CC1 ZINC000517040497 1072827626 /nfs/dbraw/zinc/82/76/26/1072827626.db2.gz TZDQTGQDDURSOL-UHFFFAOYSA-N 1 0 382.490 -0.192 20 30 GBEDRO C[NH+](C)CCOCCNC(=O)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000517052377 1072827780 /nfs/dbraw/zinc/82/77/80/1072827780.db2.gz WSYNIZBSRNMTEP-UHFFFAOYSA-N 1 0 387.484 -0.103 20 30 GBEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCC(C)(C)[NH+]2CCC(OC)CC2)C1=O ZINC000517406665 1072863912 /nfs/dbraw/zinc/86/39/12/1072863912.db2.gz FEXVSABRBPGJGS-UHFFFAOYSA-N 1 0 380.445 -0.031 20 30 GBEDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000517641270 1072875838 /nfs/dbraw/zinc/87/58/38/1072875838.db2.gz KZNXPYPWUVMTSK-HNNXBMFYSA-N 1 0 379.486 -0.146 20 30 GBEDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000517641275 1072876844 /nfs/dbraw/zinc/87/68/44/1072876844.db2.gz KZNXPYPWUVMTSK-OAHLLOKOSA-N 1 0 379.486 -0.146 20 30 GBEDRO CC[NH+]1CCN(CCCNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000518842830 1072962519 /nfs/dbraw/zinc/96/25/19/1072962519.db2.gz HTVDDHSIULKVFZ-UHFFFAOYSA-N 1 0 393.513 -0.020 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC(C)(C)C[NH+]2CCCC2)CC1 ZINC000519020323 1072974410 /nfs/dbraw/zinc/97/44/10/1072974410.db2.gz BNFHAFPIORICEM-UHFFFAOYSA-N 1 0 393.532 -0.329 20 30 GBEDRO C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)C1=O ZINC000519104799 1072982001 /nfs/dbraw/zinc/98/20/01/1072982001.db2.gz UAMQZHRDMZWPSZ-UHFFFAOYSA-N 1 0 386.412 -0.251 20 30 GBEDRO C[N@@H+]1C[C@@H]2CN(S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C#N)C[C@@H]2C1 ZINC000519716379 530287748 /nfs/dbraw/zinc/28/77/48/530287748.db2.gz VKOIVNSNOQPNEO-BETUJISGSA-N 1 0 378.520 -0.579 20 30 GBEDRO C[N@H+](CCCc1[nH]nc(N)c1C#N)CC(=O)N1CCN(c2cnccn2)CC1 ZINC000519797469 1073088029 /nfs/dbraw/zinc/08/80/29/1073088029.db2.gz BOCCAHINVJXWJN-UHFFFAOYSA-N 1 0 383.460 -0.133 20 30 GBEDRO N#Cc1ccc(S(=O)(=O)NCC(=O)NCCC[NH+]2CCC(O)CC2)cc1 ZINC000520296593 1073113773 /nfs/dbraw/zinc/11/37/73/1073113773.db2.gz VUIAATCZWICXFY-UHFFFAOYSA-N 1 0 380.470 -0.200 20 30 GBEDRO CNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1C1CC[NH+](C)CC1 ZINC000522058630 1073293064 /nfs/dbraw/zinc/29/30/64/1073293064.db2.gz GYOYXYYQNZWNPE-UHFFFAOYSA-N 1 0 397.460 -0.110 20 30 GBEDRO C=CCN1C(=O)C(=O)N(CC(=O)Nc2c[nH+]ccc2N2CCN(C)CC2)C1=O ZINC000522248568 1073305308 /nfs/dbraw/zinc/30/53/08/1073305308.db2.gz RVMCVMYHYADDPU-UHFFFAOYSA-N 1 0 386.412 -0.251 20 30 GBEDRO C[C@@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)N1CC[NH+](C)CC1 ZINC000523697082 1073561808 /nfs/dbraw/zinc/56/18/08/1073561808.db2.gz ZSOQOIVMYIQWKW-HNNXBMFYSA-N 1 0 393.513 -0.069 20 30 GBEDRO C[C@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)N1CC[NH+](C)CC1 ZINC000523697083 1073562251 /nfs/dbraw/zinc/56/22/51/1073562251.db2.gz ZSOQOIVMYIQWKW-OAHLLOKOSA-N 1 0 393.513 -0.069 20 30 GBEDRO C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C(N)=O)ccc2C[NH+](C)C)C1=O ZINC000524835504 1073602619 /nfs/dbraw/zinc/60/26/19/1073602619.db2.gz KPLLXJLRDDILMC-UHFFFAOYSA-N 1 0 387.396 -0.238 20 30 GBEDRO C[NH+]1CCC(C#N)(NC(=O)[C@@](C)(O)CN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000527245406 1073678745 /nfs/dbraw/zinc/67/87/45/1073678745.db2.gz XQOUGVOTPJCWBT-INIZCTEOSA-N 1 0 377.445 -0.294 20 30 GBEDRO C[NH+]1CCC(C#N)(NC(=O)[C@](C)(O)CN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000527245407 1073678649 /nfs/dbraw/zinc/67/86/49/1073678649.db2.gz XQOUGVOTPJCWBT-MRXNPFEDSA-N 1 0 377.445 -0.294 20 30 GBEDRO COc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)N2CC[NH2+]CC2)CC1 ZINC000528047704 1073703449 /nfs/dbraw/zinc/70/34/49/1073703449.db2.gz NHYYXMIVZGOQNL-UHFFFAOYSA-N 1 0 393.469 -0.102 20 30 GBEDRO Cc1ncc(S(=O)(=O)N2CCN(C(=O)N3CC[NH2+]CC3)CC2)cc1C#N ZINC000528047792 1073703679 /nfs/dbraw/zinc/70/36/79/1073703679.db2.gz OAENAJDUPRXNFA-UHFFFAOYSA-N 1 0 378.458 -0.407 20 30 GBEDRO N#Cc1ccccc1OC[C@H](O)C[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000528417694 1073713060 /nfs/dbraw/zinc/71/30/60/1073713060.db2.gz QUMKZRWFFUVUPK-BRWVUGGUSA-N 1 0 395.481 -0.615 20 30 GBEDRO N#Cc1ccccc1OC[C@H](O)C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000528417697 1073712892 /nfs/dbraw/zinc/71/28/92/1073712892.db2.gz QUMKZRWFFUVUPK-IKGGRYGDSA-N 1 0 395.481 -0.615 20 30 GBEDRO N#Cc1ccccc1OC[C@H](O)C[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000528417700 1073713039 /nfs/dbraw/zinc/71/30/39/1073713039.db2.gz QUMKZRWFFUVUPK-IXDOHACOSA-N 1 0 395.481 -0.615 20 30 GBEDRO N#Cc1ccccc1OC[C@H](O)C[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000528417704 1073712537 /nfs/dbraw/zinc/71/25/37/1073712537.db2.gz QUMKZRWFFUVUPK-ZACQAIPSSA-N 1 0 395.481 -0.615 20 30 GBEDRO N#C[C@H](c1cccs1)N1CCN(C(=O)C[NH+]2C[C@@H](CO)[C@H](CO)C2)CC1 ZINC000528606405 1073717332 /nfs/dbraw/zinc/71/73/32/1073717332.db2.gz WBLUIZFNUAYBFS-HRCADAONSA-N 1 0 378.498 -0.010 20 30 GBEDRO N#C[C@@H](c1cccs1)N1CCN(C(=O)C[NH+]2C[C@@H](CO)[C@H](CO)C2)CC1 ZINC000528606415 1073717835 /nfs/dbraw/zinc/71/78/35/1073717835.db2.gz WBLUIZFNUAYBFS-JYJNAYRXSA-N 1 0 378.498 -0.010 20 30 GBEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3C[C@](C)(CO)[C@](C)(CO)C3)CC2)o1 ZINC000528753870 1073723013 /nfs/dbraw/zinc/72/30/13/1073723013.db2.gz XZIVMUDLJNXWNF-KDURUIRLSA-N 1 0 391.472 -0.184 20 30 GBEDRO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H]3COCC[NH2+]3)CC2)cc1 ZINC000529374930 1073736616 /nfs/dbraw/zinc/73/66/16/1073736616.db2.gz PIGHORNJOGMXAK-HNNXBMFYSA-N 1 0 393.469 -0.437 20 30 GBEDRO N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3COCC[NH2+]3)CC2)cc1 ZINC000529374935 1073737199 /nfs/dbraw/zinc/73/71/99/1073737199.db2.gz PIGHORNJOGMXAK-OAHLLOKOSA-N 1 0 393.469 -0.437 20 30 GBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC[C@H]2COCC[NH2+]2)CC1 ZINC000529376362 1073735818 /nfs/dbraw/zinc/73/58/18/1073735818.db2.gz UQKCQXMUDYEOMR-HNNXBMFYSA-N 1 0 393.469 -0.437 20 30 GBEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC[C@@H]2COCC[NH2+]2)CC1 ZINC000529376365 1073736012 /nfs/dbraw/zinc/73/60/12/1073736012.db2.gz UQKCQXMUDYEOMR-OAHLLOKOSA-N 1 0 393.469 -0.437 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)[C@H]3CC(=O)N(CC[NH+](C)C)C3)CC2)c1C#N ZINC000530469183 1073774388 /nfs/dbraw/zinc/77/43/88/1073774388.db2.gz QNZVJNTXZPZASW-HNNXBMFYSA-N 1 0 387.488 -0.341 20 30 GBEDRO Cc1nn(C)c(N2CCN(C(=O)[C@@H]3CC(=O)N(CC[NH+](C)C)C3)CC2)c1C#N ZINC000530469184 1073774176 /nfs/dbraw/zinc/77/41/76/1073774176.db2.gz QNZVJNTXZPZASW-OAHLLOKOSA-N 1 0 387.488 -0.341 20 30 GBEDRO C[C@@H]1C[C@@H](O)C[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519029 1073774068 /nfs/dbraw/zinc/77/40/68/1073774068.db2.gz AWCFGIIYCRZUDZ-GDBMZVCRSA-N 1 0 392.481 -0.154 20 30 GBEDRO C[C@H]1C[C@@H](O)C[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519030 1073774416 /nfs/dbraw/zinc/77/44/16/1073774416.db2.gz AWCFGIIYCRZUDZ-GOEBONIOSA-N 1 0 392.481 -0.154 20 30 GBEDRO C[C@H]1C[C@H](O)C[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519031 1073774210 /nfs/dbraw/zinc/77/42/10/1073774210.db2.gz AWCFGIIYCRZUDZ-HOCLYGCPSA-N 1 0 392.481 -0.154 20 30 GBEDRO C[C@@H]1C[C@H](O)C[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519032 1073774010 /nfs/dbraw/zinc/77/40/10/1073774010.db2.gz AWCFGIIYCRZUDZ-ZBFHGGJFSA-N 1 0 392.481 -0.154 20 30 GBEDRO Cn1c2[nH]c(CCC(=O)N(CCC#N)CCC[NH+](C)C)nc2c(=O)[nH]c1=O ZINC000531233657 1073798954 /nfs/dbraw/zinc/79/89/54/1073798954.db2.gz NMPACXLXXZIVED-UHFFFAOYSA-N 1 0 375.433 -0.011 20 30 GBEDRO C=CC[NH+]1CCC(NC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)CC1 ZINC000531886741 1073822450 /nfs/dbraw/zinc/82/24/50/1073822450.db2.gz MUQLCITVCBWBLT-UHFFFAOYSA-N 1 0 379.505 -0.177 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)NC2CC[NH+]([C@@H]3CCC[C@@H]3O)CC2)CC1 ZINC000532027748 1073826181 /nfs/dbraw/zinc/82/61/81/1073826181.db2.gz MXDCMMZCWMHYIX-MSOLQXFVSA-N 1 0 393.532 -0.006 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)NC2CC[NH+]([C@@H]3CCC[C@H]3O)CC2)CC1 ZINC000532027749 1073825601 /nfs/dbraw/zinc/82/56/01/1073825601.db2.gz MXDCMMZCWMHYIX-QZTJIDSGSA-N 1 0 393.532 -0.006 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)NC2CC[NH+]([C@H]3CCC[C@@H]3O)CC2)CC1 ZINC000532027750 1073825965 /nfs/dbraw/zinc/82/59/65/1073825965.db2.gz MXDCMMZCWMHYIX-ROUUACIJSA-N 1 0 393.532 -0.006 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)NC2CC[NH+]([C@H]3CCC[C@H]3O)CC2)CC1 ZINC000532027751 1073826123 /nfs/dbraw/zinc/82/61/23/1073826123.db2.gz MXDCMMZCWMHYIX-ZWKOTPCHSA-N 1 0 393.532 -0.006 20 30 GBEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2ccc3c(n2)n(C)c(=O)n(C)c3=O)c1C#N ZINC000536296576 1073145760 /nfs/dbraw/zinc/14/57/60/1073145760.db2.gz HGEJKIRWPBBQAV-UHFFFAOYSA-N 1 0 396.411 -0.369 20 30 GBEDRO C[NH2+]CCCc1n[nH]c(NC(=O)c2cc3c(n2C)n(C)c(=O)n(C)c3=O)c1C#N ZINC000536301275 1073148635 /nfs/dbraw/zinc/14/86/35/1073148635.db2.gz UKWFJZSCARDRAY-UHFFFAOYSA-N 1 0 398.427 -0.425 20 30 GBEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC[C@H](OCCO)C3)CC2)o1 ZINC000547749903 1072236703 /nfs/dbraw/zinc/23/67/03/1072236703.db2.gz YAWKPWNNPUZWQG-HNNXBMFYSA-N 1 0 377.445 -0.023 20 30 GBEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC[C@@H](OCCO)C3)CC2)o1 ZINC000547749904 1072236890 /nfs/dbraw/zinc/23/68/90/1072236890.db2.gz YAWKPWNNPUZWQG-OAHLLOKOSA-N 1 0 377.445 -0.023 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)CC1 ZINC000549878112 1073875612 /nfs/dbraw/zinc/87/56/12/1073875612.db2.gz VCUZSYBSMFUMTI-UHFFFAOYSA-N 1 0 393.532 -0.142 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC(C)(C)[NH+]2CCCCC2)CC1 ZINC000550349708 1073123497 /nfs/dbraw/zinc/12/34/97/1073123497.db2.gz WZMGORDJKHUWEJ-UHFFFAOYSA-N 1 0 393.532 -0.187 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC2([NH+](C)C)CCCCC2)CC1 ZINC000550355922 1073125076 /nfs/dbraw/zinc/12/50/76/1073125076.db2.gz KAGKXNDCYCHLJQ-UHFFFAOYSA-N 1 0 393.532 -0.187 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC2([NH+](C)C)CCCC2)CC1 ZINC000550378593 1073127160 /nfs/dbraw/zinc/12/71/60/1073127160.db2.gz AOJDUMIDWAIWBL-UHFFFAOYSA-N 1 0 379.505 -0.577 20 30 GBEDRO CC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)CC1 ZINC000550409902 1073169633 /nfs/dbraw/zinc/16/96/33/1073169633.db2.gz FSZWARZDFCQGSJ-UHFFFAOYSA-N 1 0 387.488 -0.151 20 30 GBEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CC[NH+](CCC)CC2)CC1 ZINC000550495325 1073300697 /nfs/dbraw/zinc/30/06/97/1073300697.db2.gz RKVWMPPBBRHVBY-UHFFFAOYSA-N 1 0 379.505 -0.577 20 30 GBEDRO N#Cc1ccc(S(=O)(=O)NCC(=O)NCCN2CCOCC2)cc1Cl ZINC000552366750 530106146 /nfs/dbraw/zinc/10/61/46/530106146.db2.gz XTIPQTXPGDNVJL-UHFFFAOYSA-N 1 0 386.861 -0.062 20 30 GBEDRO C[NH+](C)CCN(CC(=O)OC(C)(C)C)S(=O)(=O)N1CCO[C@H](C#N)C1 ZINC000554521532 530493124 /nfs/dbraw/zinc/49/31/24/530493124.db2.gz 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C=CCOCCCNC(=O)C(=O)N1CC[C@@H]2[C@H](C1)NC(=O)N2C1CC[NH2+]CC1 ZINC000659734362 1073093342 /nfs/dbraw/zinc/09/33/42/1073093342.db2.gz CIAJHLALGPUJIN-JKSUJKDBSA-N 1 0 393.488 -0.558 20 30 GBEDRO C=CCOCCCNC(=O)C(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000659736355 1073093488 /nfs/dbraw/zinc/09/34/88/1073093488.db2.gz OCBLZSWLXIHDAF-CVEARBPZSA-N 1 0 380.489 -0.198 20 30 GBEDRO C=CCOCCCNC(=O)C(=O)N1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000659736358 1073093329 /nfs/dbraw/zinc/09/33/29/1073093329.db2.gz OCBLZSWLXIHDAF-HOTGVXAUSA-N 1 0 380.489 -0.198 20 30 GBEDRO C=CCOCCCNC(=O)C(=O)N1CCC[C@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000659736362 1073093264 /nfs/dbraw/zinc/09/32/64/1073093264.db2.gz OCBLZSWLXIHDAF-HZPDHXFCSA-N 1 0 380.489 -0.198 20 30 GBEDRO C=CCOCCCNC(=O)C(=O)N1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000659736364 1073093580 /nfs/dbraw/zinc/09/35/80/1073093580.db2.gz OCBLZSWLXIHDAF-JKSUJKDBSA-N 1 0 380.489 -0.198 20 30 GBEDRO C=CCN1CC[C@@H](N(C)C(=O)C(=O)N2CCN([C@H]3CCC[N@H+](C)C3)CC2)C1=O ZINC000661015398 1073403431 /nfs/dbraw/zinc/40/34/31/1073403431.db2.gz JHYJMKGJMREMHA-DLBZAZTESA-N 1 0 391.516 -0.530 20 30 GBEDRO C=CCN1CC[C@@H](N(C)C(=O)C(=O)N2CCN([C@@H]3CCC[N@H+](C)C3)CC2)C1=O ZINC000661015399 1073402785 /nfs/dbraw/zinc/40/27/85/1073402785.db2.gz JHYJMKGJMREMHA-IAGOWNOFSA-N 1 0 391.516 -0.530 20 30 GBEDRO C=CCN1CC[C@H](N(C)C(=O)C(=O)N2CCN([C@H]3CCC[N@H+](C)C3)CC2)C1=O ZINC000661015400 1073403201 /nfs/dbraw/zinc/40/32/01/1073403201.db2.gz JHYJMKGJMREMHA-IRXDYDNUSA-N 1 0 391.516 -0.530 20 30 GBEDRO C=CCN1CC[C@H](N(C)C(=O)C(=O)N2CCN([C@@H]3CCC[N@H+](C)C3)CC2)C1=O ZINC000661015401 1073403401 /nfs/dbraw/zinc/40/34/01/1073403401.db2.gz JHYJMKGJMREMHA-SJORKVTESA-N 1 0 391.516 -0.530 20 30 GBEDRO C=C[C@H](CO)[NH2+]CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000662164001 1073541493 /nfs/dbraw/zinc/54/14/93/1073541493.db2.gz SNNVJTVDSSGSMR-PBHICJAKSA-N 1 0 375.425 -0.366 20 30 GBEDRO C=C[C@H](CO)[NH2+]CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000662164002 1073541329 /nfs/dbraw/zinc/54/13/29/1073541329.db2.gz SNNVJTVDSSGSMR-RHSMWYFYSA-N 1 0 375.425 -0.366 20 30 GBEDRO C=C[C@H](CO)[NH2+]CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 ZINC000662167616 1073541208 /nfs/dbraw/zinc/54/12/08/1073541208.db2.gz BPFNJOLIGBLQNS-OAHLLOKOSA-N 1 0 383.470 -0.540 20 30 GBEDRO C=C[C@H](CO)[NH2+]CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000662167627 1073541255 /nfs/dbraw/zinc/54/12/55/1073541255.db2.gz CGWCBDZAEAFTET-OAHLLOKOSA-N 1 0 383.470 -0.540 20 30 GBEDRO C=C[C@H](CO)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000662167744 1073540778 /nfs/dbraw/zinc/54/07/78/1073540778.db2.gz OFLTUSFRDWKBNY-CQSZACIVSA-N 1 0 383.470 -0.335 20 30 GBEDRO C=C[C@H](CO)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000662168100 1073542174 /nfs/dbraw/zinc/54/21/74/1073542174.db2.gz UBYXJKRWHDWPDQ-GFCCVEGCSA-N 1 0 389.424 -0.066 20 30 GBEDRO C=C[C@H](CO)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 ZINC000662168154 1073542251 /nfs/dbraw/zinc/54/22/51/1073542251.db2.gz VBTCDHUIJCREAD-MRXNPFEDSA-N 1 0 395.481 -0.141 20 30 GBEDRO C=C[C@H](CO)[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 ZINC000662168203 1073541931 /nfs/dbraw/zinc/54/19/31/1073541931.db2.gz XNXFNALMXWYMTN-MRXNPFEDSA-N 1 0 395.481 -0.141 20 30 GBEDRO C=CC[C@@]1(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)CCC[NH2+]1 ZINC000662500574 1073573887 /nfs/dbraw/zinc/57/38/87/1073573887.db2.gz OIUVAJVAXNRJDO-KRWDZBQOSA-N 1 0 385.534 -0.679 20 30 GBEDRO C=CC[C@]1(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)CCC[NH2+]1 ZINC000662500575 1073573339 /nfs/dbraw/zinc/57/33/39/1073573339.db2.gz OIUVAJVAXNRJDO-QGZVFWFLSA-N 1 0 385.534 -0.679 20 30 GBEDRO C=CC[C@@]1(C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)CCC[NH2+]1 ZINC000662505103 1073573526 /nfs/dbraw/zinc/57/35/26/1073573526.db2.gz FNLOJXQIGSUALG-KRWDZBQOSA-N 1 0 396.469 -0.090 20 30 GBEDRO C=CC[C@]1(C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)CCC[NH2+]1 ZINC000662505104 1073573472 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OFCSERKFXLQAEJ-QAPCUYQASA-N 1 0 398.529 -0.868 20 30 GBEDRO C=CC[C@@]1(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)CCC[NH2+]1 ZINC000662739316 1073419614 /nfs/dbraw/zinc/41/96/14/1073419614.db2.gz OFCSERKFXLQAEJ-YJBOKZPZSA-N 1 0 398.529 -0.868 20 30 GBEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N[C@H]2C[C@H](C)N(c3cnn(C)c3)C2=O)CC1 ZINC000685174970 1072491644 /nfs/dbraw/zinc/49/16/44/1072491644.db2.gz XVRQZSVCISJASK-BBRMVZONSA-N 1 0 388.472 -0.203 20 30 GBEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N[C@H]2C[C@@H](C)N(c3cnn(C)c3)C2=O)CC1 ZINC000685174974 1072491453 /nfs/dbraw/zinc/49/14/53/1072491453.db2.gz XVRQZSVCISJASK-CJNGLKHVSA-N 1 0 388.472 -0.203 20 30 GBEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N[C@@H]2C[C@@H](C)N(c3cnn(C)c3)C2=O)CC1 ZINC000685174976 1072491514 /nfs/dbraw/zinc/49/15/14/1072491514.db2.gz XVRQZSVCISJASK-CZUORRHYSA-N 1 0 388.472 -0.203 20 30 GBEDRO C=CC[NH+]1CCC(NC(=O)C(=O)N[C@@H]2C[C@H](C)N(c3cnn(C)c3)C2=O)CC1 ZINC000685174982 1072491695 /nfs/dbraw/zinc/49/16/95/1072491695.db2.gz 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389.547 -0.134 20 30 GBEDRO C[NH+]=C(NCCNS(=O)(=O)c1ccc(C)s1)NCCN1CCOCC1 ZINC000849105242 638124957 /nfs/dbraw/zinc/12/49/57/638124957.db2.gz GTMNHFQNBOYVKV-UHFFFAOYSA-N 1 0 389.547 -0.168 20 30 GBEDRO C[NH+]=C(NCCNS(=O)(=O)c1cccs1)NCCN1CCOCC1 ZINC000849107835 638124849 /nfs/dbraw/zinc/12/48/49/638124849.db2.gz YGQCDRKVCCHLLB-UHFFFAOYSA-N 1 0 375.520 -0.476 20 30 GBEDRO C#CCNS(=O)(=O)N1CC[NH+](C[C@H](O)P(=O)(OCC)OCC)CC1 ZINC000851872696 638155525 /nfs/dbraw/zinc/15/55/25/638155525.db2.gz JJZLVEXWQHUCMC-CYBMUJFWSA-N 1 0 383.407 -0.344 20 30 GBEDRO C#CCNS(=O)(=O)N1CC[NH+](C[C@@H](O)P(=O)(OCC)OCC)CC1 ZINC000851872697 638155708 /nfs/dbraw/zinc/15/57/08/638155708.db2.gz JJZLVEXWQHUCMC-ZDUSSCGKSA-N 1 0 383.407 -0.344 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)N2CCN(S(=O)(=O)N=S(C)(C)=O)CC2)CC1 ZINC000854833838 638190347 /nfs/dbraw/zinc/19/03/47/638190347.db2.gz NOPOXMHISWSZJY-UHFFFAOYSA-N 1 0 390.531 -0.552 20 30 GBEDRO CCc1ncc(C=NNC(=S)NCCC[NH+](C)C)n1S(=O)(=O)N(C)C ZINC000872351806 638281093 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IWSQBFYLVGVJSB-RHSMWYFYSA-N 1 0 384.436 -0.260 20 30 GBEDRO C#CCN1CCC[C@H](NC(=O)C(=O)N2C[C@H](C(=O)NC)Oc3ccccc32)C1 ZINC000891606790 1072186759 /nfs/dbraw/zinc/18/67/59/1072186759.db2.gz IWSQBFYLVGVJSB-WMLDXEAASA-N 1 0 384.436 -0.260 20 30 GBEDRO C#CCN1CCC[C@H](NC(=O)C(=O)N2C[C@@H](C(=O)NC)Oc3ccccc32)C1 ZINC000891606793 1072186633 /nfs/dbraw/zinc/18/66/33/1072186633.db2.gz IWSQBFYLVGVJSB-YOEHRIQHSA-N 1 0 384.436 -0.260 20 30 GBEDRO C#CCN1CCC[C@H](NC(=O)C(=O)Nc2ccc(N3CCNC(=O)C3)cc2)C1 ZINC000891606947 1072186722 /nfs/dbraw/zinc/18/67/22/1072186722.db2.gz KBUJYZHHXJDJMJ-INIZCTEOSA-N 1 0 383.452 -0.225 20 30 GBEDRO C#CCN1CCC[C@@H](NC(=O)C(=O)Nc2ccc(N3CCNC(=O)C3)cc2)C1 ZINC000891606948 1072186658 /nfs/dbraw/zinc/18/66/58/1072186658.db2.gz KBUJYZHHXJDJMJ-MRXNPFEDSA-N 1 0 383.452 -0.225 20 30 GBEDRO C#CCNS(=O)(=O)N1CCN(C(=O)NCCC[NH+]2CCC(C)CC2)CC1 ZINC000891625689 1072190538 /nfs/dbraw/zinc/19/05/38/1072190538.db2.gz QDLPHAGDWFBWMT-UHFFFAOYSA-N 1 0 385.534 -0.097 20 30 GBEDRO C#CCNS(=O)(=O)N1CCN(C(=O)NC2CC[NH+](CC(C)C)CC2)CC1 ZINC000891731382 1072204697 /nfs/dbraw/zinc/20/46/97/1072204697.db2.gz LKOYJQKSJLSDPK-UHFFFAOYSA-N 1 0 385.534 -0.098 20 30 GBEDRO C#CCNS(=O)(=O)N1CCN(C(=O)NC2CC[NH+](CC3CC3)CC2)CC1 ZINC000892119974 1072299385 /nfs/dbraw/zinc/29/93/85/1072299385.db2.gz CMVKKXOQLRRLGF-UHFFFAOYSA-N 1 0 383.518 -0.344 20 30 GBEDRO C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](C)C[NH+]2CCCCC2)CC1 ZINC000892178872 1072312107 /nfs/dbraw/zinc/31/21/07/1072312107.db2.gz DQJUFACAQSGKKR-INIZCTEOSA-N 1 0 385.534 -0.097 20 30 GBEDRO C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](C)C[NH+]2CCCCC2)CC1 ZINC000892178876 1072311698 /nfs/dbraw/zinc/31/16/98/1072311698.db2.gz DQJUFACAQSGKKR-MRXNPFEDSA-N 1 0 385.534 -0.097 20 30 GBEDRO C#CCNS(=O)(=O)N1CCN(C(=O)NCC[N@@H+](C)Cc2ccccc2)CC1 ZINC000892261856 1072355096 /nfs/dbraw/zinc/35/50/96/1072355096.db2.gz FXZPBVJPLIEQOI-UHFFFAOYSA-N 1 0 393.513 -0.087 20 30 GBEDRO C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](C)C[N@@H+]2CCC[C@@H](C)C2)CC1 ZINC000892269631 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FBXLYQPXKOFILM-MUIFIZLQSA-N 1 0 386.452 -0.265 20 30 GBEDRO C#Cc1ccccc1CC(=O)N[C@@H]1CN(C(=O)[C@H]2CN(C)C[C@@H](C)O2)C[C@H]1O ZINC001024957468 1072930950 /nfs/dbraw/zinc/93/09/50/1072930950.db2.gz SZLBQAFXXYKMPN-UTRMSSBJSA-N 1 0 385.464 -0.383 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3CCO[C@H]3C3CC3)C2)CC1 ZINC001025041543 1072953927 /nfs/dbraw/zinc/95/39/27/1072953927.db2.gz FUCXTTRLMGNWJI-MKXGPGLRSA-N 1 0 389.496 -0.165 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3CCO[C@H]3CC)C2)CC1 ZINC001025047705 1072960251 /nfs/dbraw/zinc/96/02/51/1072960251.db2.gz CLIRNHNOKNJYQO-TVFCKZIOSA-N 1 0 377.485 -0.165 20 30 GBEDRO C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CN(C(=O)COC2CC[NH+](C)CC2)C[C@H]1O ZINC001025710432 1073180112 /nfs/dbraw/zinc/18/01/12/1073180112.db2.gz OZUCXJXTTVYPNG-VQHPVUNQSA-N 1 0 381.473 -0.624 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3CCO[C@H]3C=C)C2)CC1 ZINC001025711017 1073175163 /nfs/dbraw/zinc/17/51/63/1073175163.db2.gz 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1073065917 /nfs/dbraw/zinc/06/59/17/1073065917.db2.gz FKWDNNRBVUCOMP-FPCVCCKLSA-N 1 0 377.489 -0.056 20 30 GBEDRO C=CCNC(=O)NC(=O)C[NH2+]CC[C@@H]1CN(C(=O)[C@H]2C[C@H]2C(N)=O)C[C@H]1C ZINC001104687049 1073066724 /nfs/dbraw/zinc/06/67/24/1073066724.db2.gz UUAZYIPXXQDBME-SYQHCUMBSA-N 1 0 379.461 -0.806 20 30 GBEDRO C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](C)[C@H](CC[NH2+]CC(=O)N2CCNC(=O)C2)C1 ZINC001104704196 1073081011 /nfs/dbraw/zinc/08/10/11/1073081011.db2.gz LMSYFQYZJLCNLA-VQHPVUNQSA-N 1 0 392.500 -0.390 20 30 GBEDRO COCC#CC[NH2+][C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@H]1C(F)(F)F ZINC001112166538 1073298535 /nfs/dbraw/zinc/29/85/35/1073298535.db2.gz ZWXSMEQPIMTGKQ-FVCCEPFGSA-N 1 0 377.363 -0.352 20 30 GBEDRO N#CCNC(=O)C[NH2+]C[C@]12CCC[C@H]1CN(C(=O)[C@@H]1OC[C@@H]3COCC[C@H]13)C2 ZINC001112486198 1072334443 /nfs/dbraw/zinc/33/44/43/1072334443.db2.gz DVSXFJXZCAXHHL-IMAGNOHSSA-N 1 0 390.484 -0.104 20 30 GBEDRO C=CCNC(=O)C[NH2+]C[C@]12CCC[C@H]1CN(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)C2 ZINC001112529195 1073544001 /nfs/dbraw/zinc/54/40/01/1073544001.db2.gz MHOSJLYWBIGALJ-ZTENYAIWSA-N 1 0 378.473 -0.460 20 30 GBEDRO N#CCNC(=O)C[NH2+]C[C@]12CCC[C@H]1CN(C(=O)[C@H]1CC[C@@H](C(N)=O)C1)C2 ZINC001112530345 1073564006 /nfs/dbraw/zinc/56/40/06/1073564006.db2.gz PMMDBNLRDZCSRG-QZNHQWIBSA-N 1 0 375.473 -0.254 20 30 GBEDRO C=CCNC(=O)NC(=O)C[NH2+]C[C@]12CCC[C@H]1CN(C(=O)[C@H]1C[C@H]1C(N)=O)C2 ZINC001112530601 1073577098 /nfs/dbraw/zinc/57/70/98/1073577098.db2.gz CELCQBBMUGQZGO-LJPSSGMGSA-N 1 0 391.472 -0.662 20 30 GBEDRO CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2CCC[C@]2(C[NH2+]CC(=O)NCC#N)C1 ZINC001112530807 1073578635 /nfs/dbraw/zinc/57/86/35/1073578635.db2.gz OPZPELZWFDSEJI-YGTYGHESSA-N 1 0 375.473 -0.431 20 30 GBEDRO C[C@@H]1CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H](C)[NH+]1Cc1ccccc1 ZINC001168015090 1073280717 /nfs/dbraw/zinc/28/07/17/1073280717.db2.gz ORJQCNCPHMMFNH-JSTLVUAASA-N 1 0 380.485 -0.340 20 30 GBEDRO C[C@@H]1C[C@@H](N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](C)[N@H+]1Cc1ccccc1 ZINC001168015092 1073279967 /nfs/dbraw/zinc/27/99/67/1073279967.db2.gz ORJQCNCPHMMFNH-UXKXJNSOSA-N 1 0 380.485 -0.340 20 30 GBEDRO C[C@H]1CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](C)[NH+]1Cc1ccccc1 ZINC001168015094 1073279980 /nfs/dbraw/zinc/27/99/80/1073279980.db2.gz ORJQCNCPHMMFNH-XYTVEFIISA-N 1 0 380.485 -0.340 20 30 GBEDRO C=CCNC(=O)NC(=O)C[NH2+][C@H]1CCN(C(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)C1 ZINC001266541145 1072358881 /nfs/dbraw/zinc/35/88/81/1072358881.db2.gz YNYMSDXULLZFCH-RZLSGREXSA-N 1 0 380.445 -0.760 20 30 GBEDRO C[NH+]1CCC(C#N)(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 ZINC001267211369 1072425353 /nfs/dbraw/zinc/42/53/53/1072425353.db2.gz AOSDFMISRBDMPZ-GFCCVEGCSA-N 1 0 381.458 -0.744 20 30 GBEDRO C[NH+]1CCC(C#N)(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 ZINC001267211393 1072425662 /nfs/dbraw/zinc/42/56/62/1072425662.db2.gz AOSDFMISRBDMPZ-LBPRGKRZSA-N 1 0 381.458 -0.744 20 30 GBEDRO C[N@@H+](CC(=O)NCC#N)CC1CCN(C(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)CC1 ZINC001267600244 1073015604 /nfs/dbraw/zinc/01/56/04/1073015604.db2.gz LWHKQCWFIJEGAL-XYJFISCASA-N 1 0 378.473 -0.152 20 30 GBEDRO C=CCNC(=O)NC(=O)C[NH2+]C[C@@H](NC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12)C1CC1 ZINC001269093644 1072318854 /nfs/dbraw/zinc/31/88/54/1072318854.db2.gz AZDPXPKMOIGYAK-FAYXSQRVSA-N 1 0 376.457 -0.094 20 30 GBEDRO C=CCNC(=O)NC(=O)C[NH2+]C[C@H](NC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12)C1CC1 ZINC001269093645 1072318528 /nfs/dbraw/zinc/31/85/28/1072318528.db2.gz AZDPXPKMOIGYAK-REISYBLGSA-N 1 0 376.457 -0.094 20 30 GBEDRO N#CCNC(=O)C[NH2+]CC[C@H]1CCCN(C(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)C1 ZINC001269752420 1072614695 /nfs/dbraw/zinc/61/46/95/1072614695.db2.gz XZUXRITXMREIOO-MUQADHOPSA-N 1 0 378.473 -0.104 20 30 GBEDRO N#CCNC(=O)C[NH2+]CC[C@@H]1CCCN(C(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)C1 ZINC001269752421 1072615183 /nfs/dbraw/zinc/61/51/83/1072615183.db2.gz XZUXRITXMREIOO-NBOOPKSLSA-N 1 0 378.473 -0.104 20 30 GBEDRO C[NH+](C)CCn1cc(NC(=O)C2=NO[C@@H]3CN(C(=O)CCS)C[C@H]23)cn1 ZINC001269874528 1072650060 /nfs/dbraw/zinc/65/00/60/1072650060.db2.gz ZPIZZFDJWGSPJU-QWHCGFSZSA-N 1 0 380.474 -0.084 20 30 GBEDRO CC(=O)N[C@@H](CS)C(=O)N1CC2(CCN2C(=O)[C@@H]2CC3CC[NH+]2CC3)C1 ZINC001270175689 1072783828 /nfs/dbraw/zinc/78/38/28/1072783828.db2.gz LCLUQNGZJLSFKN-GJZGRUSLSA-N 1 0 380.514 -0.282 20 30 GBEDRO CC(=O)N[C@@H](CS)C(=O)N1CC2(CCN2C(=O)[C@H]2CC3CC[NH+]2CC3)C1 ZINC001270175699 1072783490 /nfs/dbraw/zinc/78/34/90/1072783490.db2.gz LCLUQNGZJLSFKN-LSDHHAIUSA-N 1 0 380.514 -0.282 20 30 GBEDRO CC(=O)N[C@@H](CS)C(=O)N1CC2(C1)CN(C(=O)[C@@H]1CC3CC[NH+]1CC3)C2 ZINC001270175851 1072783196 /nfs/dbraw/zinc/78/31/96/1072783196.db2.gz MZXQFTMZPWUSES-GJZGRUSLSA-N 1 0 380.514 -0.424 20 30 GBEDRO CC(=O)N[C@@H](CS)C(=O)N1CC2(C1)CN(C(=O)[C@H]1CC3CC[NH+]1CC3)C2 ZINC001270175856 1072783540 /nfs/dbraw/zinc/78/35/40/1072783540.db2.gz MZXQFTMZPWUSES-LSDHHAIUSA-N 1 0 380.514 -0.424 20 30 GBEDRO Cn1cc(C[N@@H+]2CCC3(CN(C(=O)CCCS(N)(=O)=O)C3)C2)cc1C#N ZINC001270209094 1072812464 /nfs/dbraw/zinc/81/24/64/1072812464.db2.gz APQWCQQHDULDLC-UHFFFAOYSA-N 1 0 379.486 0.000 20 30 GBEDRO Cn1cc(C[N@@H+]2C[C@@H]3CCN(C(=O)CCCS(N)(=O)=O)[C@@H]3C2)cc1C#N ZINC001270209481 1072813140 /nfs/dbraw/zinc/81/31/40/1072813140.db2.gz HIKJERKUQIOFCV-GOEBONIOSA-N 1 0 379.486 -0.002 20 30 GBEDRO CC(=O)N[C@@H](CS)C(=O)N1CC[C@H]2C[C@]21C(=O)N1CCC([NH+](C)C)CC1 ZINC001271271887 1073422064 /nfs/dbraw/zinc/42/20/64/1073422064.db2.gz HDYOXGDHMYCNAX-DHSIGJKJSA-N 1 0 382.530 -0.036 20 30 GBEDRO CC(=O)N[C@@H](CS)C(=O)N1CC[C@@H]2C[C@@]21C(=O)N1CCC([NH+](C)C)CC1 ZINC001271271891 1073421952 /nfs/dbraw/zinc/42/19/52/1073421952.db2.gz HDYOXGDHMYCNAX-XUWXXGDYSA-N 1 0 382.530 -0.036 20 30 GBEDRO CC(=O)N[C@@H](CS)C(=O)N1C[C@H]2C[C@@]2(C(=O)N2CCC([NH+](C)C)CC2)C1 ZINC001271272120 1073422864 /nfs/dbraw/zinc/42/28/64/1073422864.db2.gz LFHWEGFNKIDMGN-QIIPPGSGSA-N 1 0 382.530 -0.178 20 30 GBEDRO CC(=O)N[C@@H](CS)C(=O)N1CC2(C[C@@H]2C(=O)N2CCC([NH+](C)C)CC2)C1 ZINC001271273012 1073424705 /nfs/dbraw/zinc/42/47/05/1073424705.db2.gz ZBSPQFSBNRWXRM-CABCVRRESA-N 1 0 382.530 -0.178 20 30 GBEDRO CC(=O)N[C@@H](CS)C(=O)N1CC2(C[C@H]2C(=O)N2CCC([NH+](C)C)CC2)C1 ZINC001271273013 1073424645 /nfs/dbraw/zinc/42/46/45/1073424645.db2.gz ZBSPQFSBNRWXRM-GJZGRUSLSA-N 1 0 382.530 -0.178 20 30 GBEDRO CO/N=C(\C(=O)N1CC2(CN(CC[NH+](C)C)C2)C1)c1csc(NC=O)n1 ZINC001271760098 1073550926 /nfs/dbraw/zinc/55/09/26/1073550926.db2.gz OJVBBXXXNKBEQF-UYRXBGFRSA-N 1 0 380.474 -0.232 20 30 GBEDRO CO/N=C(\C(=O)N1CC2(CCN2CC[NH+](C)C)C1)c1csc(NC=O)n1 ZINC001271760655 1073550841 /nfs/dbraw/zinc/55/08/41/1073550841.db2.gz ZVMZSLBELPUHHZ-UYRXBGFRSA-N 1 0 380.474 -0.090 20 30 GBEDRO C=CCNC(=O)NC(=O)C[NH2+][C@H](CC)CNC(=O)[C@@H]1OC[C@@H]2COCC[C@H]12 ZINC001481834046 1073849650 /nfs/dbraw/zinc/84/96/50/1073849650.db2.gz HDODJVRENKLXTD-KNCOVGOOSA-N 1 0 382.461 -0.466 20 30 GBEDRO C=CCNC(=O)NC(=O)C[NH2+][C@@H](CC)CNC(=O)[C@@H]1OC[C@@H]2COCC[C@H]12 ZINC001481834049 1073850272 /nfs/dbraw/zinc/85/02/72/1073850272.db2.gz HDODJVRENKLXTD-RZLSGREXSA-N 1 0 382.461 -0.466 20 30 GBEDRO Cc1cc(N2C[C@@H](NC(=O)c3c[nH]c(C#N)c3)[C@@H](O)C2)c(-c2nn[nH]n2)c[nH+]1 ZINC001571139410 952620404 /nfs/dbraw/zinc/62/04/04/952620404.db2.gz HDRUSWYKBASBIZ-HIFRSBDPSA-N 1 0 379.384 -0.251 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)NC[C@@H](O)CNc2ncccc2-c2nn[nH]n2)CC1 ZINC001573281878 946681752 /nfs/dbraw/zinc/68/17/52/946681752.db2.gz CHIJAWRPTUEDCQ-AWEZNQCLSA-N 1 0 384.444 -0.504 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)NC[C@H](O)CNc2ncccc2-c2nn[nH]n2)CC1 ZINC001573281880 946681369 /nfs/dbraw/zinc/68/13/69/946681369.db2.gz CHIJAWRPTUEDCQ-CQSZACIVSA-N 1 0 384.444 -0.504 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)N(C)CCNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1 ZINC001573282164 946686435 /nfs/dbraw/zinc/68/64/35/946686435.db2.gz GHZWMWJRJMSGKA-UHFFFAOYSA-N 1 0 384.444 -0.272 20 30 GBEDRO C#CCN(C(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CC[NH+]([C@@H](CC)C(N)=O)CC1 ZINC001573282236 946686252 /nfs/dbraw/zinc/68/62/52/946686252.db2.gz HBROFJWXTHDSLH-HNNXBMFYSA-N 1 0 384.444 -0.002 20 30 GBEDRO C#CCN(C(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CC[NH+]([C@H](CC)C(N)=O)CC1 ZINC001573282237 946686525 /nfs/dbraw/zinc/68/65/25/946686525.db2.gz HBROFJWXTHDSLH-OAHLLOKOSA-N 1 0 384.444 -0.002 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)N[C@H](C)CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1 ZINC001573282945 946702982 /nfs/dbraw/zinc/70/29/82/946702982.db2.gz NVWZZSLDKNSCNK-GFCCVEGCSA-N 1 0 384.444 -0.226 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)N[C@@H](C)CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1 ZINC001573282946 946701660 /nfs/dbraw/zinc/70/16/60/946701660.db2.gz NVWZZSLDKNSCNK-LBPRGKRZSA-N 1 0 384.444 -0.226 20 30 GBEDRO C#CCN(C(=O)C(N)=O)C1CC[NH+](Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573283815 946726768 /nfs/dbraw/zinc/72/67/68/946726768.db2.gz VTAVXNUMNBJEGV-UHFFFAOYSA-N 1 0 385.403 -0.083 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)NC[C@@H](CO)Nc2ccc(-c3nn[nH]n3)cn2)CC1 ZINC001573283864 946727316 /nfs/dbraw/zinc/72/73/16/946727316.db2.gz WZRMCFJBRIWBNE-HNNXBMFYSA-N 1 0 384.444 -0.504 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)NC[C@H](CO)Nc2ccc(-c3nn[nH]n3)cn2)CC1 ZINC001573283865 946726672 /nfs/dbraw/zinc/72/66/72/946726672.db2.gz WZRMCFJBRIWBNE-OAHLLOKOSA-N 1 0 384.444 -0.504 20 30 GBEDRO C#CC[NH+]1CCC(C(=O)N2CC(NC(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)CC1 ZINC001573283966 946733882 /nfs/dbraw/zinc/73/38/82/946733882.db2.gz YDHPUPLUODQFSN-UHFFFAOYSA-N 1 0 382.428 -0.519 20 30 GBEDRO C#CCN(C(=O)C(N)=O)C1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573283999 946732024 /nfs/dbraw/zinc/73/20/24/946732024.db2.gz YVDNVAKLELUTSU-UHFFFAOYSA-N 1 0 385.403 -0.083 20 30 GBEDRO C#CCNC(=O)C[NH+]1CCC([C@@H](C)NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573284974 946761807 /nfs/dbraw/zinc/76/18/07/946761807.db2.gz BGRRPSVXAXETOP-GFCCVEGCSA-N 1 0 384.444 -0.226 20 30 GBEDRO C#CCNC(=O)C[NH+]1CCC([C@H](C)NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573284976 946761267 /nfs/dbraw/zinc/76/12/67/946761267.db2.gz BGRRPSVXAXETOP-LBPRGKRZSA-N 1 0 384.444 -0.226 20 30 GBEDRO C#CCNC(=O)C[NH2+]CC1(NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CCCCC1 ZINC001573285122 946769002 /nfs/dbraw/zinc/76/90/02/946769002.db2.gz DHYYWNXRVRYERT-UHFFFAOYSA-N 1 0 384.444 -0.034 20 30 GBEDRO C#CCNC(=O)[C@H](C)[N@H+](C)C[C@H]1CCCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285139 946768203 /nfs/dbraw/zinc/76/82/03/946768203.db2.gz DPVRBLCVPDZDQP-GXTWGEPZSA-N 1 0 384.444 -0.131 20 30 GBEDRO C#CCNC(=O)[C@H](C)[N@H+](C)C[C@@H]1CCCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285141 946767045 /nfs/dbraw/zinc/76/70/45/946767045.db2.gz DPVRBLCVPDZDQP-JSGCOSHPSA-N 1 0 384.444 -0.131 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[N@H+](C)C[C@@H]1CCCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285142 946767919 /nfs/dbraw/zinc/76/79/19/946767919.db2.gz DPVRBLCVPDZDQP-OCCSQVGLSA-N 1 0 384.444 -0.131 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[N@H+](C)C[C@H]1CCCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285146 946766999 /nfs/dbraw/zinc/76/69/99/946766999.db2.gz DPVRBLCVPDZDQP-TZMCWYRMSA-N 1 0 384.444 -0.131 20 30 GBEDRO C#CCNC(=O)[C@H](C)[N@H+](C)[C@@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573285180 946770358 /nfs/dbraw/zinc/77/03/58/946770358.db2.gz DXAOZYHNAKJREQ-GXTWGEPZSA-N 1 0 384.444 -0.131 20 30 GBEDRO C#CCNC(=O)[C@H](C)[N@H+](C)[C@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573285183 946771456 /nfs/dbraw/zinc/77/14/56/946771456.db2.gz DXAOZYHNAKJREQ-JSGCOSHPSA-N 1 0 384.444 -0.131 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[N@H+](C)[C@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573285185 946771348 /nfs/dbraw/zinc/77/13/48/946771348.db2.gz DXAOZYHNAKJREQ-OCCSQVGLSA-N 1 0 384.444 -0.131 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[N@H+](C)[C@@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573285187 946771624 /nfs/dbraw/zinc/77/16/24/946771624.db2.gz DXAOZYHNAKJREQ-TZMCWYRMSA-N 1 0 384.444 -0.131 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[NH2+]C[C@@](C)(NC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001573285210 946771743 /nfs/dbraw/zinc/77/17/43/946771743.db2.gz FCHARRRGOHJHSY-ADLMAVQZSA-N 1 0 384.444 -0.179 20 30 GBEDRO C#CCNC(=O)[C@H](C)[NH2+]C[C@@](C)(NC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001573285211 946771273 /nfs/dbraw/zinc/77/12/73/946771273.db2.gz FCHARRRGOHJHSY-BBATYDOGSA-N 1 0 384.444 -0.179 20 30 GBEDRO C#CCNC(=O)[C@H](C)[NH2+]C[C@](C)(NC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001573285212 946770470 /nfs/dbraw/zinc/77/04/70/946770470.db2.gz FCHARRRGOHJHSY-VOJFVSQTSA-N 1 0 384.444 -0.179 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[NH2+]C[C@](C)(NC(=O)c1cc(-c2nn[nH]n2)c[nH]1)C1CC1 ZINC001573285213 946769779 /nfs/dbraw/zinc/76/97/79/946769779.db2.gz FCHARRRGOHJHSY-ZMZPIMSZSA-N 1 0 384.444 -0.179 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC2(CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)C1 ZINC001573285408 946779093 /nfs/dbraw/zinc/77/90/93/946779093.db2.gz HMHCUUHOVGCQMU-GFCCVEGCSA-N 1 0 382.428 -0.519 20 30 GBEDRO C#CCNC(=O)[C@H](C)[N@@H+]1CCC2(CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)C1 ZINC001573285409 946778587 /nfs/dbraw/zinc/77/85/87/946778587.db2.gz HMHCUUHOVGCQMU-LBPRGKRZSA-N 1 0 382.428 -0.519 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[NH2+]C[C@@H](C1CC1)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285444 946778569 /nfs/dbraw/zinc/77/85/69/946778569.db2.gz IEXLTNMYTLBVJQ-ABAIWWIYSA-N 1 0 384.444 -0.227 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[NH2+]C[C@H](C1CC1)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285445 946778698 /nfs/dbraw/zinc/77/86/98/946778698.db2.gz IEXLTNMYTLBVJQ-IAQYHMDHSA-N 1 0 384.444 -0.227 20 30 GBEDRO C#CCNC(=O)[C@H](C)[NH2+]C[C@@H](C1CC1)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285446 946778120 /nfs/dbraw/zinc/77/81/20/946778120.db2.gz IEXLTNMYTLBVJQ-NHYWBVRUSA-N 1 0 384.444 -0.227 20 30 GBEDRO C#CCNC(=O)[C@H](C)[NH2+]C[C@H](C1CC1)N(C)C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285447 946778973 /nfs/dbraw/zinc/77/89/73/946778973.db2.gz IEXLTNMYTLBVJQ-XHDPSFHLSA-N 1 0 384.444 -0.227 20 30 GBEDRO C#CC[NH2+]CCC(=O)NC[C@@H]1CCCCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573285615 946782498 /nfs/dbraw/zinc/78/24/98/946782498.db2.gz JUQYKJMTFXIJFU-AWEZNQCLSA-N 1 0 384.444 -0.081 20 30 GBEDRO C#CC[NH2+]CCC(=O)NC[C@H]1CCCCN1C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573285617 946782479 /nfs/dbraw/zinc/78/24/79/946782479.db2.gz JUQYKJMTFXIJFU-CQSZACIVSA-N 1 0 384.444 -0.081 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[NH2+]CC1(NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCCC1 ZINC001573285631 946783798 /nfs/dbraw/zinc/78/37/98/946783798.db2.gz JWWFGMHNWKTTNO-GFCCVEGCSA-N 1 0 384.444 -0.035 20 30 GBEDRO C#CCNC(=O)[C@H](C)[NH2+]CC1(NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CCCC1 ZINC001573285633 946783471 /nfs/dbraw/zinc/78/34/71/946783471.db2.gz JWWFGMHNWKTTNO-LBPRGKRZSA-N 1 0 384.444 -0.035 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[NH2+][C@@H]1CC[C@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573285649 946784694 /nfs/dbraw/zinc/78/46/94/946784694.db2.gz KGSGYYAZMXKHRC-MBNYWOFBSA-N 1 0 384.444 -0.179 20 30 GBEDRO C#CCNC(=O)[C@H](C)[NH2+][C@@H]1CC[C@H](CNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573285650 946786144 /nfs/dbraw/zinc/78/61/44/946786144.db2.gz KGSGYYAZMXKHRC-SGMGOOAPSA-N 1 0 384.444 -0.179 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC[C@@H]1C ZINC001573285670 946785192 /nfs/dbraw/zinc/78/51/92/946785192.db2.gz KXTMJAFMSZAWLX-GXTWGEPZSA-N 1 0 384.444 -0.368 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC[C@@H]1C ZINC001573285671 946784724 /nfs/dbraw/zinc/78/47/24/946784724.db2.gz KXTMJAFMSZAWLX-JSGCOSHPSA-N 1 0 384.444 -0.368 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC[C@H]1C ZINC001573285672 946784706 /nfs/dbraw/zinc/78/47/06/946784706.db2.gz KXTMJAFMSZAWLX-OCCSQVGLSA-N 1 0 384.444 -0.368 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@@H]1CN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC[C@H]1C ZINC001573285673 946784848 /nfs/dbraw/zinc/78/48/48/946784848.db2.gz KXTMJAFMSZAWLX-TZMCWYRMSA-N 1 0 384.444 -0.368 20 30 GBEDRO C#CCNC(=O)C[N@H+](C)CC1CCN(C(=O)c2ccc(-c3nn[nH]n3)[nH]2)CC1 ZINC001573285718 946784616 /nfs/dbraw/zinc/78/46/16/946784616.db2.gz LZAQYBWFOKDEEA-UHFFFAOYSA-N 1 0 384.444 -0.272 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[NH+]1CCC(CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573285772 946787333 /nfs/dbraw/zinc/78/73/33/946787333.db2.gz NHLYFFJZHZCNPH-GFCCVEGCSA-N 1 0 384.444 -0.226 20 30 GBEDRO C#CCNC(=O)[C@H](C)[NH+]1CCC(CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573285773 946787566 /nfs/dbraw/zinc/78/75/66/946787566.db2.gz NHLYFFJZHZCNPH-LBPRGKRZSA-N 1 0 384.444 -0.226 20 30 GBEDRO C#CCNC(=O)[C@H](C)[NH2+][C@@H]1CCCC[C@H]1NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285791 946787364 /nfs/dbraw/zinc/78/73/64/946787364.db2.gz NUQQOTWURWYIBH-IACUBPJLSA-N 1 0 384.444 -0.037 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[NH2+][C@@H]1CCCC[C@H]1NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285792 946787236 /nfs/dbraw/zinc/78/72/36/946787236.db2.gz NUQQOTWURWYIBH-MRVWCRGKSA-N 1 0 384.444 -0.037 20 30 GBEDRO C#CCNC(=O)[C@@H](C)[NH2+]CC1(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CCCC1 ZINC001573286028 946792287 /nfs/dbraw/zinc/79/22/87/946792287.db2.gz RVCSORWHOCXMGD-GFCCVEGCSA-N 1 0 384.444 -0.035 20 30 GBEDRO C#CCNC(=O)[C@H](C)[NH2+]CC1(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CCCC1 ZINC001573286029 946791493 /nfs/dbraw/zinc/79/14/93/946791493.db2.gz RVCSORWHOCXMGD-LBPRGKRZSA-N 1 0 384.444 -0.035 20 30 GBEDRO C#CCNC(=O)CN1CC[C@]2(NC(=O)c3ccc(-c4nn[nH]n4)[nH]3)CCC[C@H]12 ZINC001573286148 946796321 /nfs/dbraw/zinc/79/63/21/946796321.db2.gz UVEZRBRKIFRYGW-KBXCAEBGSA-N 1 0 382.428 -0.329 20 30 GBEDRO C#CCNC(=O)CN1CC[C@@]2(NC(=O)c3ccc(-c4nn[nH]n4)[nH]3)CCC[C@@H]12 ZINC001573286149 946796113 /nfs/dbraw/zinc/79/61/13/946796113.db2.gz UVEZRBRKIFRYGW-KDOFPFPSSA-N 1 0 382.428 -0.329 20 30 GBEDRO C#CCNC(=O)CN1CC[C@@]2(NC(=O)c3ccc(-c4nn[nH]n4)[nH]3)CCC[C@H]12 ZINC001573286150 946797863 /nfs/dbraw/zinc/79/78/63/946797863.db2.gz UVEZRBRKIFRYGW-KSSFIOAISA-N 1 0 382.428 -0.329 20 30 GBEDRO C#CCNC(=O)CN1CC[C@]2(NC(=O)c3ccc(-c4nn[nH]n4)[nH]3)CCC[C@@H]12 ZINC001573286151 946797652 /nfs/dbraw/zinc/79/76/52/946797652.db2.gz UVEZRBRKIFRYGW-RDTXWAMCSA-N 1 0 382.428 -0.329 20 30 GBEDRO C#CCN1CCC[C@H]1C(=O)N(C)CCN(C)C(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573286166 946796752 /nfs/dbraw/zinc/79/67/52/946796752.db2.gz VIWBRWRYTLLCAZ-HNNXBMFYSA-N 1 0 384.444 -0.177 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@@H]1CCCC[C@H]1NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573286256 946800668 /nfs/dbraw/zinc/80/06/68/946800668.db2.gz XCQTYOAPRCDYIS-GXTWGEPZSA-N 1 0 384.444 -0.178 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@@H]1CCCC[C@@H]1NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573286257 946800965 /nfs/dbraw/zinc/80/09/65/946800965.db2.gz XCQTYOAPRCDYIS-JSGCOSHPSA-N 1 0 384.444 -0.178 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@H]1CCCC[C@@H]1NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573286258 946799366 /nfs/dbraw/zinc/79/93/66/946799366.db2.gz XCQTYOAPRCDYIS-OCCSQVGLSA-N 1 0 384.444 -0.178 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@H]1CCCC[C@H]1NC(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573286259 946798796 /nfs/dbraw/zinc/79/87/96/946798796.db2.gz XCQTYOAPRCDYIS-TZMCWYRMSA-N 1 0 384.444 -0.178 20 30 GBEDRO C#CCO[C@@H](C)C(=O)N(C)C[C@H](O)C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573286274 946800579 /nfs/dbraw/zinc/80/05/79/946800579.db2.gz YCFZHDVSYFFOEL-GXTWGEPZSA-N 1 0 390.419 -0.047 20 30 GBEDRO C#CCO[C@@H](C)C(=O)N(C)C[C@@H](O)C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573286275 946799245 /nfs/dbraw/zinc/79/92/45/946799245.db2.gz YCFZHDVSYFFOEL-JSGCOSHPSA-N 1 0 390.419 -0.047 20 30 GBEDRO C#CCO[C@H](C)C(=O)N(C)C[C@@H](O)C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573286276 946799748 /nfs/dbraw/zinc/79/97/48/946799748.db2.gz YCFZHDVSYFFOEL-OCCSQVGLSA-N 1 0 390.419 -0.047 20 30 GBEDRO C#CCO[C@H](C)C(=O)N(C)C[C@H](O)C[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573286277 946798715 /nfs/dbraw/zinc/79/87/15/946798715.db2.gz YCFZHDVSYFFOEL-TZMCWYRMSA-N 1 0 390.419 -0.047 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@@H]1CCCC[C@H]1NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573286356 946801304 /nfs/dbraw/zinc/80/13/04/946801304.db2.gz ZNDMVGXLIBWSKP-GXTWGEPZSA-N 1 0 384.444 -0.178 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@@H]1CCCC[C@@H]1NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573286357 946801696 /nfs/dbraw/zinc/80/16/96/946801696.db2.gz ZNDMVGXLIBWSKP-JSGCOSHPSA-N 1 0 384.444 -0.178 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@H]1CCCC[C@@H]1NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573286358 946801467 /nfs/dbraw/zinc/80/14/67/946801467.db2.gz ZNDMVGXLIBWSKP-OCCSQVGLSA-N 1 0 384.444 -0.178 20 30 GBEDRO C#CCNC(=O)C[NH2+]C[C@H]1CCCC[C@H]1NC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC001573286359 946801848 /nfs/dbraw/zinc/80/18/48/946801848.db2.gz ZNDMVGXLIBWSKP-TZMCWYRMSA-N 1 0 384.444 -0.178 20 30 GBEDRO C#CCO[C@@H](C)C(=O)NC[C@@H](CO)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573286615 946814970 /nfs/dbraw/zinc/81/49/70/946814970.db2.gz GHWPWZQCMLGZBE-AAEUAGOBSA-N 1 0 376.392 -0.389 20 30 GBEDRO C#CCO[C@H](C)C(=O)NC[C@H](CO)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573286616 946814640 /nfs/dbraw/zinc/81/46/40/946814640.db2.gz GHWPWZQCMLGZBE-DGCLKSJQSA-N 1 0 376.392 -0.389 20 30 GBEDRO C#CCO[C@@H](C)C(=O)NC[C@H](CO)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573286617 946816138 /nfs/dbraw/zinc/81/61/38/946816138.db2.gz GHWPWZQCMLGZBE-WCQYABFASA-N 1 0 376.392 -0.389 20 30 GBEDRO C#CCO[C@H](C)C(=O)NC[C@@H](CO)[NH2+]Cc1ccc(F)c(-c2nn[nH]n2)c1 ZINC001573286618 946815889 /nfs/dbraw/zinc/81/58/89/946815889.db2.gz GHWPWZQCMLGZBE-YPMHNXCESA-N 1 0 376.392 -0.389 20 30 GBEDRO C#CCO[C@H](C)C(=O)NC[C@@]1(O)CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573286828 946822049 /nfs/dbraw/zinc/82/20/49/946822049.db2.gz IUZJKNOOKRJLBC-ACJLOTCBSA-N 1 0 385.428 -0.334 20 30 GBEDRO C#CCO[C@H](C)C(=O)NC[C@]1(O)CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573286833 946820745 /nfs/dbraw/zinc/82/07/45/946820745.db2.gz IUZJKNOOKRJLBC-FZKQIMNGSA-N 1 0 385.428 -0.334 20 30 GBEDRO C#CCO[C@@H](C)C(=O)NC[C@]1(O)CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573286835 946822032 /nfs/dbraw/zinc/82/20/32/946822032.db2.gz IUZJKNOOKRJLBC-SCLBCKFNSA-N 1 0 385.428 -0.334 20 30 GBEDRO C#CCO[C@@H](C)C(=O)NC[C@@]1(O)CCN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C1 ZINC001573286837 946821610 /nfs/dbraw/zinc/82/16/10/946821610.db2.gz IUZJKNOOKRJLBC-UGSOOPFHSA-N 1 0 385.428 -0.334 20 30 GBEDRO C#CCO[C@@H](C)C(=O)NC[C@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CCO1 ZINC001573286962 946824363 /nfs/dbraw/zinc/82/43/63/946824363.db2.gz JPJPFUZGWGJACF-KBPBESRZSA-N 1 0 385.428 -0.070 20 30 GBEDRO C#CCO[C@H](C)C(=O)NC[C@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CCO1 ZINC001573286969 946823241 /nfs/dbraw/zinc/82/32/41/946823241.db2.gz JPJPFUZGWGJACF-KGLIPLIRSA-N 1 0 385.428 -0.070 20 30 GBEDRO C#CCO[C@@H](C)C(=O)NC[C@@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CCO1 ZINC001573286970 946822928 /nfs/dbraw/zinc/82/29/28/946822928.db2.gz JPJPFUZGWGJACF-UONOGXRCSA-N 1 0 385.428 -0.070 20 30 GBEDRO C#CCO[C@H](C)C(=O)NC[C@@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)CCO1 ZINC001573286971 946824245 /nfs/dbraw/zinc/82/42/45/946824245.db2.gz JPJPFUZGWGJACF-ZIAGYGMSSA-N 1 0 385.428 -0.070 20 30 GBEDRO C#Cc1ccc(C(=O)N(C)C[C@@H](O)CNc2cc(C)[nH+]cc2-c2nn[nH]n2)cn1 ZINC001573287503 946838609 /nfs/dbraw/zinc/83/86/09/946838609.db2.gz CPDVSUABQAWXQY-HNNXBMFYSA-N 1 0 392.423 -0.087 20 30 GBEDRO C#Cc1ccc(C(=O)N(C)C[C@H](O)CNc2cc(C)[nH+]cc2-c2nn[nH]n2)cn1 ZINC001573287506 946838736 /nfs/dbraw/zinc/83/87/36/946838736.db2.gz CPDVSUABQAWXQY-OAHLLOKOSA-N 1 0 392.423 -0.087 20 30 GBEDRO C#CCOCCC(=O)NC[C@H]1COCCN1c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573287554 946839583 /nfs/dbraw/zinc/83/95/83/946839583.db2.gz DDPQFDQITLQHBV-AWEZNQCLSA-N 1 0 385.428 -0.069 20 30 GBEDRO C#CCOCCC(=O)NC[C@@H]1COCCN1c1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573287555 946840985 /nfs/dbraw/zinc/84/09/85/946840985.db2.gz DDPQFDQITLQHBV-CQSZACIVSA-N 1 0 385.428 -0.069 20 30 GBEDRO C#CCO[C@@H](C)C(=O)N[C@@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C[C@H]1OC ZINC001573287994 946852602 /nfs/dbraw/zinc/85/26/02/946852602.db2.gz QYFXBTBHMIFWRV-JGGQBBKZSA-N 1 0 385.428 -0.072 20 30 GBEDRO C#CCO[C@H](C)C(=O)N[C@@H]1CN(c2cc(C)[nH+]cc2-c2nn[nH]n2)C[C@H]1OC ZINC001573287998 946852497 /nfs/dbraw/zinc/85/24/97/946852497.db2.gz QYFXBTBHMIFWRV-XNRPHZJLSA-N 1 0 385.428 -0.072 20 30 GBEDRO C#Cc1ccc(C(=O)N(C)C[C@H](O)CNc2cc[nH+]cc2-c2nn[nH]n2)nc1 ZINC001573288096 946854794 /nfs/dbraw/zinc/85/47/94/946854794.db2.gz IMIOOQVRKPFSJY-CYBMUJFWSA-N 1 0 378.396 -0.395 20 30 GBEDRO C#Cc1ccc(C(=O)N(C)C[C@@H](O)CNc2cc[nH+]cc2-c2nn[nH]n2)nc1 ZINC001573288100 946855468 /nfs/dbraw/zinc/85/54/68/946855468.db2.gz IMIOOQVRKPFSJY-ZDUSSCGKSA-N 1 0 378.396 -0.395 20 30 GBEDRO C#Cc1ccc(C(=O)N(CCO)CCNc2cc[nH+]cc2-c2nn[nH]n2)cn1 ZINC001573288295 946864852 /nfs/dbraw/zinc/86/48/52/946864852.db2.gz JJTGOPYPCLWRGB-UHFFFAOYSA-N 1 0 378.396 -0.394 20 30 GBEDRO C#CCO[C@H](C)C(=O)NC[C@H](O)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573288970 946880959 /nfs/dbraw/zinc/88/09/59/946880959.db2.gz ZOHOZISTNJMBOE-BXUZGUMPSA-N 1 0 376.392 -0.389 20 30 GBEDRO C#CCO[C@@H](C)C(=O)NC[C@@H](O)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573288974 946879717 /nfs/dbraw/zinc/87/97/17/946879717.db2.gz ZOHOZISTNJMBOE-FZMZJTMJSA-N 1 0 376.392 -0.389 20 30 GBEDRO C#CCO[C@H](C)C(=O)NC[C@@H](O)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573288978 946878700 /nfs/dbraw/zinc/87/87/00/946878700.db2.gz ZOHOZISTNJMBOE-RISCZKNCSA-N 1 0 376.392 -0.389 20 30 GBEDRO C#CCO[C@@H](C)C(=O)NC[C@H](O)C[NH2+]Cc1ccc(-c2nn[nH]n2)cc1F ZINC001573288980 946878989 /nfs/dbraw/zinc/87/89/89/946878989.db2.gz ZOHOZISTNJMBOE-SMDDNHRTSA-N 1 0 376.392 -0.389 20 30 GBEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H](CO)Nc1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573294297 946982998 /nfs/dbraw/zinc/98/29/98/946982998.db2.gz AQCFHZLVKAHMAO-WWGRRREGSA-N 1 0 387.444 -0.138 20 30 GBEDRO C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](CO)Nc1cc(C)[nH+]cc1-c1nn[nH]n1 ZINC001573294298 946983327 /nfs/dbraw/zinc/98/33/27/946983327.db2.gz AQCFHZLVKAHMAO-XEZPLFJOSA-N 1 0 387.444 -0.138 20 30 GBEDRO C=C[C@@](C)(O)CC(=O)NC[C@H](CO)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573309211 947194299 /nfs/dbraw/zinc/19/42/99/947194299.db2.gz FBTNWWOXWQQKHB-CXAGYDPISA-N 1 0 378.408 -0.100 20 30 GBEDRO C=C[C@](C)(O)CC(=O)NC[C@H](CO)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573309212 947193501 /nfs/dbraw/zinc/19/35/01/947193501.db2.gz FBTNWWOXWQQKHB-DYVFJYSZSA-N 1 0 378.408 -0.100 20 30 GBEDRO C=C[C@](C)(O)CC(=O)NC[C@@H](CO)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573309213 947194049 /nfs/dbraw/zinc/19/40/49/947194049.db2.gz FBTNWWOXWQQKHB-GUYCJALGSA-N 1 0 378.408 -0.100 20 30 GBEDRO C=C[C@@](C)(O)CC(=O)NC[C@@H](CO)[NH2+]Cc1cc(F)ccc1-c1nn[nH]n1 ZINC001573309214 947193575 /nfs/dbraw/zinc/19/35/75/947193575.db2.gz FBTNWWOXWQQKHB-SUMWQHHRSA-N 1 0 378.408 -0.100 20 30 GBEDRO C=C[C@](C)(O)CC(=O)N1CCC(O)(CNc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573309939 947212570 /nfs/dbraw/zinc/21/25/70/947212570.db2.gz QFFKKQUAQAVDNO-KRWDZBQOSA-N 1 0 387.444 -0.224 20 30 GBEDRO C=C[C@@](C)(O)CC(=O)N1CCC(O)(CNc2cc[nH+]cc2-c2nn[nH]n2)CC1 ZINC001573309940 947212925 /nfs/dbraw/zinc/21/29/25/947212925.db2.gz QFFKKQUAQAVDNO-QGZVFWFLSA-N 1 0 387.444 -0.224 20 30 GBEDRO C=CCC1(C(=O)NC[C@H](O)CNc2cc[nH+]cc2-c2nn[nH]n2)CCOCC1 ZINC001573326660 947377538 /nfs/dbraw/zinc/37/75/38/947377538.db2.gz SUUJWPOUDGVJLW-CYBMUJFWSA-N 1 0 387.444 -0.055 20 30 GBEDRO C=CCC1(C(=O)NC[C@@H](O)CNc2cc[nH+]cc2-c2nn[nH]n2)CCOCC1 ZINC001573326667 947376083 /nfs/dbraw/zinc/37/60/83/947376083.db2.gz SUUJWPOUDGVJLW-ZDUSSCGKSA-N 1 0 387.444 -0.055 20 30 GBEDRO C=CCOCC[N@H+]1CCC[C@](CO)(NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573347834 947577012 /nfs/dbraw/zinc/57/70/12/947577012.db2.gz IIOHIHXQCWULHC-KRWDZBQOSA-N 1 0 375.433 -0.046 20 30 GBEDRO C=CCOCC[N@H+]1CCC[C@@](CO)(NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573347835 947576381 /nfs/dbraw/zinc/57/63/81/947576381.db2.gz IIOHIHXQCWULHC-QGZVFWFLSA-N 1 0 375.433 -0.046 20 30 GBEDRO C=CCn1cc(C(=O)N[C@@H]2CN(c3cc(C)[nH+]cc3-c3nn[nH]n3)C[C@H]2O)nn1 ZINC001573350551 947598622 /nfs/dbraw/zinc/59/86/22/947598622.db2.gz GHKGKCGFJUXDLQ-IUODEOHRSA-N 1 0 396.415 -0.673 20 30 GBEDRO C=CCn1cc(C(=O)NC[C@H](O)C[NH2+]Cc2ccccc2-c2nn[nH]n2)nn1 ZINC001573351947 947623174 /nfs/dbraw/zinc/62/31/74/947623174.db2.gz XZNRWNVAHPLRRD-CYBMUJFWSA-N 1 0 383.416 -0.475 20 30 GBEDRO C=CCn1cc(C(=O)NC[C@@H](O)C[NH2+]Cc2ccccc2-c2nn[nH]n2)nn1 ZINC001573351949 947623149 /nfs/dbraw/zinc/62/31/49/947623149.db2.gz XZNRWNVAHPLRRD-ZDUSSCGKSA-N 1 0 383.416 -0.475 20 30 GBEDRO C[C@H](C#N)C(=O)N1C[C@@H](c2cnn(C)c2)[C@H](Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573571022 947096007 /nfs/dbraw/zinc/09/60/07/947096007.db2.gz WYGKOPUVOBWZFN-DIOULYMOSA-N 1 0 392.427 -0.017 20 30 GBEDRO C[C@@H](C#N)C(=O)N1C[C@@H](c2cnn(C)c2)[C@H](Nc2cc[nH+]cc2-c2nn[nH]n2)C1 ZINC001573571023 947098169 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/nfs/dbraw/zinc/22/07/44/947220744.db2.gz VLBJSHWUHYQYAF-NSHDSACASA-N 1 0 385.432 -0.335 20 30 GBEDRO C#CCN(C(=O)C(=O)N1CC[NH+](C(C)(C)C(=O)[O-])CC1)C1CC[NH+](C)CC1 ZINC001588458989 983484115 /nfs/dbraw/zinc/48/41/15/983484115.db2.gz VYFJMRIMYFCQMF-UHFFFAOYSA-N 1 0 378.473 -0.450 20 30 GBEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H](CO)C[NH+]1CCCC1 ZINC001628964518 1070798183 /nfs/dbraw/zinc/79/81/83/1070798183.db2.gz OSYBAXCBOFHXNH-DZGCQCFKSA-N 1 0 380.470 -0.202 20 30 GBEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H](CO)C[NH+]1CCCC1 ZINC001628964519 1070797681 /nfs/dbraw/zinc/79/76/81/1070797681.db2.gz OSYBAXCBOFHXNH-HIFRSBDPSA-N 1 0 380.470 -0.202 20 30 GBEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H](CO)C[NH+]1CCCC1 ZINC001628964520 1070798601 /nfs/dbraw/zinc/79/86/01/1070798601.db2.gz OSYBAXCBOFHXNH-UKRRQHHQSA-N 1 0 380.470 -0.202 20 30 GBEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H](CO)C[NH+]1CCCC1 ZINC001628964521 1070798447 /nfs/dbraw/zinc/79/84/47/1070798447.db2.gz OSYBAXCBOFHXNH-ZFWWWQNUSA-N 1 0 380.470 -0.202 20 30 GBEDRO COCCNS(=O)(=O)c1ccc(CNC(=O)NCC#CC[NH+](C)C)cc1 ZINC001629281957 1070810637 /nfs/dbraw/zinc/81/06/37/1070810637.db2.gz NPCBITXWEUZMQH-UHFFFAOYSA-N 1 0 382.486 -0.025 20 30 GBEDRO C[NH+]1CCN(C(C)(C)CNC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)CC1 ZINC001629323911 1070812372 /nfs/dbraw/zinc/81/23/72/1070812372.db2.gz UJGVIUUTNOWZQU-YOEHRIQHSA-N 1 0 383.518 -0.408 20 30 GBEDRO C=C(CC[NH+](C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(C(N)=O)o2)CC1 ZINC001630040392 1070853299 /nfs/dbraw/zinc/85/32/99/1070853299.db2.gz KAEAKNHODJMDBZ-UHFFFAOYSA-N 1 0 384.458 -0.281 20 30 GBEDRO COC(=O)[C@H]1CN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC[N@H+](C)C1 ZINC001631142004 1070899274 /nfs/dbraw/zinc/89/92/74/1070899274.db2.gz OMVVAICPTNKFHF-DKASORFFSA-N 1 0 379.417 -0.741 20 30 GBEDRO COC(=O)[C@@H]1CN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC[N@H+](C)C1 ZINC001631142005 1070899799 /nfs/dbraw/zinc/89/97/99/1070899799.db2.gz OMVVAICPTNKFHF-TZFAWSOVSA-N 1 0 379.417 -0.741 20 30 GBEDRO COC(=O)[C@@H]1CN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC[N@H+](C)C1 ZINC001631142006 1070900384 /nfs/dbraw/zinc/90/03/84/1070900384.db2.gz OMVVAICPTNKFHF-VCHHOEMESA-N 1 0 379.417 -0.741 20 30 GBEDRO COC(=O)[C@H]1CN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC[N@H+](C)C1 ZINC001631142007 1070899484 /nfs/dbraw/zinc/89/94/84/1070899484.db2.gz OMVVAICPTNKFHF-XROPSADXSA-N 1 0 379.417 -0.741 20 30 GBEDRO O=C(NCCNC(=O)N1CCC([N@@H+]2CC[C@H](O)C2)CC1)C1N=CC=CC1=O ZINC001631142338 1070899996 /nfs/dbraw/zinc/89/99/96/1070899996.db2.gz SQULSTTZEYGRJZ-HYEKCJMVSA-N 1 0 377.445 -0.247 20 30 GBEDRO O=C(NCCNC(=O)N1CCC([N@@H+]2CC[C@@H](O)C2)CC1)C1N=CC=CC1=O ZINC001631142340 1070900320 /nfs/dbraw/zinc/90/03/20/1070900320.db2.gz SQULSTTZEYGRJZ-UPTRSRDDSA-N 1 0 377.445 -0.247 20 30 GBEDRO O=C(NCCNC(=O)N1CCC([N@@H+]2CC[C@@H](O)C2)CC1)C1N=CC=CC1=O ZINC001631142341 1070900446 /nfs/dbraw/zinc/90/04/46/1070900446.db2.gz SQULSTTZEYGRJZ-UVTIVQHFSA-N 1 0 377.445 -0.247 20 30 GBEDRO O=C(NCCNC(=O)N1CCC([N@@H+]2CC[C@H](O)C2)CC1)C1N=CC=CC1=O ZINC001631142342 1070900075 /nfs/dbraw/zinc/90/00/75/1070900075.db2.gz SQULSTTZEYGRJZ-VUAZUDAXSA-N 1 0 377.445 -0.247 20 30 GBEDRO C[NH+]1CCC(N(CCO)C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC001631400033 1070908734 /nfs/dbraw/zinc/90/87/34/1070908734.db2.gz RKPZKSCFKTZBIX-UHFFFAOYSA-N 1 0 380.470 -0.248 20 30 GBEDRO CC(C)(O)C[N@@H+]1CC[C@H](NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC001631757830 1070917677 /nfs/dbraw/zinc/91/76/77/1070917677.db2.gz SFWQNZBIDBRIRQ-LBPRGKRZSA-N 1 0 380.470 -0.314 20 30 GBEDRO C[NH+](C)CC#CCNC(=O)CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC001631853331 1070922372 /nfs/dbraw/zinc/92/23/72/1070922372.db2.gz VCKUNNZZJJLQDD-UHFFFAOYSA-N 1 0 387.483 -0.950 20 30 GBEDRO C[NH+](C)C[C@@]1(O)CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC001632763683 1070950973 /nfs/dbraw/zinc/95/09/73/1070950973.db2.gz XXSCCNPIRJGESJ-KRWDZBQOSA-N 1 0 380.470 -0.360 20 30 GBEDRO C[NH+](C)C[C@]1(O)CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC001632763684 1070951388 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IRNYBKJTTACINE-GASCZTMLSA-N 1 0 391.472 -0.362 20 30 GBEDRO C[NH+](C)C1CCN(CCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)CC1 ZINC001633863221 1070992879 /nfs/dbraw/zinc/99/28/79/1070992879.db2.gz HREBMUBPVGNRHR-YOEHRIQHSA-N 1 0 383.518 -0.408 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N[C@@H](C)CC[NH+]1CCN(C)CC1)c1cc[nH]n1 ZINC001634535579 1071020332 /nfs/dbraw/zinc/02/03/32/1071020332.db2.gz KPWXLCDJXOGKGT-AWEZNQCLSA-N 1 0 394.476 -0.164 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N[C@H](C)CC[NH+]1CCN(C)CC1)c1cc[nH]n1 ZINC001634535603 1071020388 /nfs/dbraw/zinc/02/03/88/1071020388.db2.gz KPWXLCDJXOGKGT-CQSZACIVSA-N 1 0 394.476 -0.164 20 30 GBEDRO CCOC(=O)CON=C(C(=O)N[C@H]1CC[N@H+](CC(C)(C)O)C1)c1cc[nH]n1 ZINC001635297213 1071043522 /nfs/dbraw/zinc/04/35/22/1071043522.db2.gz MQYTXQPTYJUUGV-LBPRGKRZSA-N 1 0 381.433 -0.345 20 30 GBEDRO C[NH+](C)CC#CCNC(=O)c1cc(S(N)(=O)=O)ccc1N1CCOCC1 ZINC001635386406 1071046078 /nfs/dbraw/zinc/04/60/78/1071046078.db2.gz IEURUCMCXLKFJX-UHFFFAOYSA-N 1 0 380.470 -0.535 20 30 GBEDRO 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