smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNS(=O)(=O)c1ccc(C(=O)NC2CC[NH+](CC(N)=O)CC2)cc1 ZINC000014482597 1073294333 /nfs/dbraw/zinc/29/43/33/1073294333.db2.gz AVRDHUZLVFRTMO-UHFFFAOYSA-N 1 1 380.470 -0.170 20 30 GBEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(O)CC2)CC1 ZINC000021581873 1073571117 /nfs/dbraw/zinc/57/11/17/1073571117.db2.gz ZIJJGVSGGREULR-UHFFFAOYSA-N 1 1 392.481 -0.152 20 30 GBEDMO C[NH+]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000023693806 1072357716 /nfs/dbraw/zinc/35/77/16/1072357716.db2.gz FISQHPZFEXQOHM-UHFFFAOYSA-N 1 1 391.497 -0.361 20 30 GBEDMO CC[N@@H+](CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000024672273 1073426191 /nfs/dbraw/zinc/42/61/91/1073426191.db2.gz HRNDFZXWCAIOCH-UHFFFAOYSA-N 1 1 380.470 -0.295 20 30 GBEDMO C#CCNS(=O)(=O)c1ccc(C(=O)NC2CC[NH+](CC(=O)NC)CC2)cc1 ZINC000025233458 1073310338 /nfs/dbraw/zinc/31/03/38/1073310338.db2.gz MWORMNXEYVVMGV-UHFFFAOYSA-N 1 1 392.481 -0.462 20 30 GBEDMO C[N@@H+](CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)Cc1cccc(C#N)c1 ZINC000051400904 1072307349 /nfs/dbraw/zinc/30/73/49/1072307349.db2.gz MVARKMAIURJFQF-UHFFFAOYSA-N 1 1 399.495 -0.007 20 30 GBEDMO C[N@H+](CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)Cc1cccc(C#N)c1 ZINC000051400904 1072307343 /nfs/dbraw/zinc/30/73/43/1072307343.db2.gz MVARKMAIURJFQF-UHFFFAOYSA-N 1 1 399.495 -0.007 20 30 GBEDMO Cn1c(NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c(C#N)c(=O)n(C)c1=O ZINC000052242014 1072449543 /nfs/dbraw/zinc/44/95/43/1072449543.db2.gz VJANBSUUGMADJE-UHFFFAOYSA-N 1 1 396.451 -0.045 20 30 GBEDMO C[NH+]1CCN(C(=O)CCNC(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000052524486 1072495528 /nfs/dbraw/zinc/49/55/28/1072495528.db2.gz XWICUIRHQRBTSD-UHFFFAOYSA-N 1 1 385.472 -0.051 20 30 GBEDMO C#Cc1cccc(NC(=O)C[N@H+](C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000053206473 1073296927 /nfs/dbraw/zinc/29/69/27/1073296927.db2.gz FIGTVDLHHUBYCU-UHFFFAOYSA-N 1 1 394.435 -0.015 20 30 GBEDMO C#Cc1cccc(NC(=O)C[N@@H+](C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000053206473 1073296919 /nfs/dbraw/zinc/29/69/19/1073296919.db2.gz FIGTVDLHHUBYCU-UHFFFAOYSA-N 1 1 394.435 -0.015 20 30 GBEDMO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCC[C@H](C(=O)NCCC)C2)c1=O ZINC000065188672 1072271553 /nfs/dbraw/zinc/27/15/53/1072271553.db2.gz ZEBZGOZXHLQDMW-HNNXBMFYSA-N 1 1 391.472 -0.261 20 30 GBEDMO C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CCC[C@H](C(=O)NCCC)C2)c1=O ZINC000065188672 1072271545 /nfs/dbraw/zinc/27/15/45/1072271545.db2.gz ZEBZGOZXHLQDMW-HNNXBMFYSA-N 1 1 391.472 -0.261 20 30 GBEDMO C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c1=O ZINC000066483053 1072930281 /nfs/dbraw/zinc/93/02/81/1072930281.db2.gz KVAOIPXAMJDGNF-ZNMIVQPWSA-N 1 1 380.445 -0.986 20 30 GBEDMO C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c1=O ZINC000066483053 1072930275 /nfs/dbraw/zinc/93/02/75/1072930275.db2.gz KVAOIPXAMJDGNF-ZNMIVQPWSA-N 1 1 380.445 -0.986 20 30 GBEDMO Cn1c(=O)c(C#N)c(N2CCC(CC(=O)N3CC[NH+](C)CC3)CC2)n(C)c1=O ZINC000066860394 1073369384 /nfs/dbraw/zinc/36/93/84/1073369384.db2.gz LZQDFRCBXBDBRW-UHFFFAOYSA-N 1 1 388.472 -0.664 20 30 GBEDMO C#CCNS(=O)(=O)c1cccc(C(=O)NCCC[NH+]2CCN(C)CC2)c1 ZINC000071824277 1073168128 /nfs/dbraw/zinc/16/81/28/1073168128.db2.gz QDLDRNIRWQEVOD-UHFFFAOYSA-N 1 1 378.498 -0.035 20 30 GBEDMO C=CCNC(=O)CN1CCN(C(=O)NC[C@H](C)CN2CC[NH+](C)CC2)CC1 ZINC000074654440 1072495563 /nfs/dbraw/zinc/49/55/63/1072495563.db2.gz NAOJRYNUPPNAMK-KRWDZBQOSA-N 1 1 380.537 -0.501 20 30 GBEDMO C=CCNC(=O)CN1CCN(C(=O)NC[C@@H](C)CN2CC[NH+](C)CC2)CC1 ZINC000074654442 1072495605 /nfs/dbraw/zinc/49/56/05/1072495605.db2.gz NAOJRYNUPPNAMK-QGZVFWFLSA-N 1 1 380.537 -0.501 20 30 GBEDMO Cn1c2ncn(CC[NH+]3CCN(c4ncccc4C#N)CC3)c2c(=O)n(C)c1=O ZINC000119997380 1072326114 /nfs/dbraw/zinc/32/61/14/1072326114.db2.gz RMIAHRNYEBVMDX-UHFFFAOYSA-N 1 1 394.439 -0.477 20 30 GBEDMO C#CCC[NH+]1CCN(CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)CC1 ZINC000127269527 1073167503 /nfs/dbraw/zinc/16/75/03/1073167503.db2.gz XVHPYZCVNSBSGZ-UHFFFAOYSA-N 1 1 376.482 -0.136 20 30 GBEDMO C=CCNC(=O)CN1CCN(C(=O)NCCCCN2CC[NH+](C)CC2)CC1 ZINC000154033647 1072435862 /nfs/dbraw/zinc/43/58/62/1072435862.db2.gz YIDCXDSEGKFCJS-UHFFFAOYSA-N 1 1 380.537 -0.357 20 30 GBEDMO Cc1nc(C#N)c(N2CCN(C(=O)CN3CC[N@@H+](CCO)[C@H](C)C3)CC2)o1 ZINC000187729778 1072332329 /nfs/dbraw/zinc/33/23/29/1072332329.db2.gz VSASTDBAEXPMMW-CQSZACIVSA-N 1 1 376.461 -0.498 20 30 GBEDMO Cc1nc(C#N)c(N2CCN(C(=O)CN3CC[N@H+](CCO)[C@H](C)C3)CC2)o1 ZINC000187729778 1072332321 /nfs/dbraw/zinc/33/23/21/1072332321.db2.gz VSASTDBAEXPMMW-CQSZACIVSA-N 1 1 376.461 -0.498 20 30 GBEDMO Cc1nc(C#N)c(N2CCN(C(=O)CN3CC[NH+](C[C@@H](C)O)CC3)CC2)o1 ZINC000189399415 1073026221 /nfs/dbraw/zinc/02/62/21/1073026221.db2.gz UUVCHPYXKYBVRA-CQSZACIVSA-N 1 1 376.461 -0.498 20 30 GBEDMO Cc1nc(C#N)c(N2CCN(C(=O)CN3CC[NH+](C[C@H](C)O)CC3)CC2)o1 ZINC000189401639 1073025863 /nfs/dbraw/zinc/02/58/63/1073025863.db2.gz UUVCHPYXKYBVRA-AWEZNQCLSA-N 1 1 376.461 -0.498 20 30 GBEDMO C#CCNS(=O)(=O)c1ccc(C(=O)NCCC[NH+]2CCN(C)CC2)cc1 ZINC000248010314 1072521271 /nfs/dbraw/zinc/52/12/71/1072521271.db2.gz DMGLDJJUAQTXIJ-UHFFFAOYSA-N 1 1 378.498 -0.035 20 30 GBEDMO C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000261656036 1073718716 /nfs/dbraw/zinc/71/87/16/1073718716.db2.gz ADVUUJZUWXPILA-QZTJIDSGSA-N 1 1 391.564 -0.810 20 30 GBEDMO C[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000261656045 1072488362 /nfs/dbraw/zinc/48/83/62/1072488362.db2.gz ADVUUJZUWXPILA-ZWKOTPCHSA-N 1 1 391.564 -0.810 20 30 GBEDMO C[NH+]=C(NC[C@H](C)N1CCN(C)CC1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261673874 1073757562 /nfs/dbraw/zinc/75/75/62/1073757562.db2.gz CKISPABXVRDTLO-IFXJQAMLSA-N 1 1 393.536 -0.492 20 30 GBEDMO C[NH+]=C(NC[C@H](C)N1CCN(C)CC1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261673880 1073757399 /nfs/dbraw/zinc/75/73/99/1073757399.db2.gz CKISPABXVRDTLO-LIRRHRJNSA-N 1 1 393.536 -0.492 20 30 GBEDMO CC[NH+]=C(NC[C@H](C)N1CCN(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261691428 1073954917 /nfs/dbraw/zinc/95/49/17/1073954917.db2.gz IODORODIFNITMD-INIZCTEOSA-N 1 1 390.536 -0.330 20 30 GBEDMO CC[NH+]=C(NC[C@@H](C)N1CCN(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261691431 1073954348 /nfs/dbraw/zinc/95/43/48/1073954348.db2.gz IODORODIFNITMD-MRXNPFEDSA-N 1 1 390.536 -0.330 20 30 GBEDMO CC[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261714110 1073881064 /nfs/dbraw/zinc/88/10/64/1073881064.db2.gz HOYGQJLKTWWXOC-BEFAXECRSA-N 1 1 393.536 -0.492 20 30 GBEDMO CC[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261714117 1073880628 /nfs/dbraw/zinc/88/06/28/1073880628.db2.gz HOYGQJLKTWWXOC-DNVCBOLYSA-N 1 1 393.536 -0.492 20 30 GBEDMO C[NH+]=C(NC[C@H](C)N1CCN(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261715369 1073882168 /nfs/dbraw/zinc/88/21/68/1073882168.db2.gz KILYIJGRZTUBNH-HNNXBMFYSA-N 1 1 376.509 -0.720 20 30 GBEDMO C[NH+]=C(NC[C@@H](C)N1CCN(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261715371 1072502034 /nfs/dbraw/zinc/50/20/34/1072502034.db2.gz KILYIJGRZTUBNH-OAHLLOKOSA-N 1 1 376.509 -0.720 20 30 GBEDMO C[NH+]=C(NCC1(N(C)C)CCOCC1)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261726399 1073897466 /nfs/dbraw/zinc/89/74/66/1073897466.db2.gz IXGMVJOQVORLMX-GOSISDBHSA-N 1 1 394.520 -0.017 20 30 GBEDMO C[NH+]=C(NCC1(N(C)C)CCOCC1)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261726402 1073897908 /nfs/dbraw/zinc/89/79/08/1073897908.db2.gz IXGMVJOQVORLMX-SFHVURJKSA-N 1 1 394.520 -0.017 20 30 GBEDMO CC[NH+]=C(NC[C@H]1CN(C)CCN1C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261758241 1073956436 /nfs/dbraw/zinc/95/64/36/1073956436.db2.gz OBTZQOOUHZYBOK-HNNXBMFYSA-N 1 1 376.509 -0.720 20 30 GBEDMO CC[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261758244 1073956609 /nfs/dbraw/zinc/95/66/09/1073956609.db2.gz OBTZQOOUHZYBOK-OAHLLOKOSA-N 1 1 376.509 -0.720 20 30 GBEDMO C[NH+]=C(NCC1(N(C)C)CCOCC1)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261806719 1073957254 /nfs/dbraw/zinc/95/72/54/1073957254.db2.gz SIKBUGWIKYAAIY-UHFFFAOYSA-N 1 1 377.493 -0.245 20 30 GBEDMO C[NH+]=C(NCc1cn[nH]c1C)N1CCN(S(=O)(=O)Cc2ccon2)CC1 ZINC000261822340 1073957510 /nfs/dbraw/zinc/95/75/10/1073957510.db2.gz URJCMBNFZMCTME-UHFFFAOYSA-N 1 1 381.462 -0.071 20 30 GBEDMO CCc1nsc(N2CCN(C(NC[C@H]3CN4CCN3CC4)=[NH+]C)CC2)n1 ZINC000261839727 1072538795 /nfs/dbraw/zinc/53/87/95/1072538795.db2.gz WKGBENKIBZDOOG-AWEZNQCLSA-N 1 1 378.550 -0.202 20 30 GBEDMO CCc1nsc(N2CCN(C(NC[C@@H]3CN4CCN3CC4)=[NH+]C)CC2)n1 ZINC000261839737 1072330592 /nfs/dbraw/zinc/33/05/92/1072330592.db2.gz WKGBENKIBZDOOG-CQSZACIVSA-N 1 1 378.550 -0.202 20 30 GBEDMO CCN1CCN([C@@H](C)CNC(=[NH+]C)N2CCN(c3cnn(C)c3)C(=O)C2)CC1 ZINC000261851760 1072344759 /nfs/dbraw/zinc/34/47/59/1072344759.db2.gz XKXTUKUZXDXCDK-INIZCTEOSA-N 1 1 390.536 -0.330 20 30 GBEDMO CCN1CCN([C@H](C)CNC(=[NH+]C)N2CCN(c3cnn(C)c3)C(=O)C2)CC1 ZINC000261851762 1072344359 /nfs/dbraw/zinc/34/43/59/1072344359.db2.gz XKXTUKUZXDXCDK-MRXNPFEDSA-N 1 1 390.536 -0.330 20 30 GBEDMO C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCN([C@H](C)C(=O)N2CCCC2)CC1 ZINC000261932957 1072737348 /nfs/dbraw/zinc/73/73/48/1072737348.db2.gz BUICZXXKQMNBPK-QZTJIDSGSA-N 1 1 393.580 -0.564 20 30 GBEDMO C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000261932965 1072737193 /nfs/dbraw/zinc/73/71/93/1072737193.db2.gz BUICZXXKQMNBPK-ZWKOTPCHSA-N 1 1 393.580 -0.564 20 30 GBEDMO C=CC[NH+]=C(NCc1nnc(C)n1C)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000261948757 1073959915 /nfs/dbraw/zinc/95/99/15/1073959915.db2.gz GRGRDKBNSPEMOC-INIZCTEOSA-N 1 1 388.520 -0.006 20 30 GBEDMO C=CC[NH+]=C(NCc1nnc(C)n1C)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000261948759 1073960074 /nfs/dbraw/zinc/96/00/74/1073960074.db2.gz GRGRDKBNSPEMOC-MRXNPFEDSA-N 1 1 388.520 -0.006 20 30 GBEDMO Cc1nnc(CNC(=[NH+]C2CC2)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1C ZINC000261969744 1072930602 /nfs/dbraw/zinc/93/06/02/1072930602.db2.gz MLYPLDCXQBDAJP-INIZCTEOSA-N 1 1 388.520 -0.030 20 30 GBEDMO Cc1nnc(CNC(=[NH+]C2CC2)N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1C ZINC000261969748 1072930922 /nfs/dbraw/zinc/93/09/22/1072930922.db2.gz MLYPLDCXQBDAJP-MRXNPFEDSA-N 1 1 388.520 -0.030 20 30 GBEDMO C=C(C)C[NH+]=C(NCC(=O)N(C)C)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000262331530 1073965180 /nfs/dbraw/zinc/96/51/80/1073965180.db2.gz VDZCTEVDNYTIGF-INIZCTEOSA-N 1 1 378.521 -0.165 20 30 GBEDMO C=C(C)C[NH+]=C(NCC(=O)N(C)C)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000262331531 1073965426 /nfs/dbraw/zinc/96/54/26/1073965426.db2.gz VDZCTEVDNYTIGF-MRXNPFEDSA-N 1 1 378.521 -0.165 20 30 GBEDMO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC000262344570 1072476233 /nfs/dbraw/zinc/47/62/33/1072476233.db2.gz DCSRXMHVNUUKPM-GJZGRUSLSA-N 1 1 385.534 -0.765 20 30 GBEDMO C[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC000262344573 1073389612 /nfs/dbraw/zinc/38/96/12/1073389612.db2.gz DCSRXMHVNUUKPM-LSDHHAIUSA-N 1 1 385.534 -0.765 20 30 GBEDMO O=S1(=O)CC[C@H](CNC(NC[C@@H]2CN3CCN2CC3)=[NH+]C2CCCC2)C1 ZINC000262457511 1072579166 /nfs/dbraw/zinc/57/91/66/1072579166.db2.gz WYEWJBUYFZJGHG-NVXWUHKLSA-N 1 1 383.562 -0.101 20 30 GBEDMO O=S1(=O)CC[C@H](CNC(NC[C@H]2CN3CCN2CC3)=[NH+]C2CCCC2)C1 ZINC000262457516 1072579195 /nfs/dbraw/zinc/57/91/95/1072579195.db2.gz WYEWJBUYFZJGHG-WBVHZDCISA-N 1 1 383.562 -0.101 20 30 GBEDMO CC[NH+]=C(NC[C@H](C)N1CCN(C)CC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262581346 1073627620 /nfs/dbraw/zinc/62/76/20/1073627620.db2.gz QUCIFNJGVISXIK-ROUUACIJSA-N 1 1 394.564 -0.089 20 30 GBEDMO CC[NH+]=C(NC[C@H](C)N1CCN(C)CC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262581347 1073627476 /nfs/dbraw/zinc/62/74/76/1073627476.db2.gz QUCIFNJGVISXIK-ZWKOTPCHSA-N 1 1 394.564 -0.089 20 30 GBEDMO CC[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000262766667 1073843313 /nfs/dbraw/zinc/84/33/13/1073843313.db2.gz GIKSEGGOMWPYPL-GOSISDBHSA-N 1 1 391.564 -0.808 20 30 GBEDMO CC[NH+]=C(NC[C@H]1CN2CCN1CC2)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000262766669 1073845137 /nfs/dbraw/zinc/84/51/37/1073845137.db2.gz GIKSEGGOMWPYPL-SFHVURJKSA-N 1 1 391.564 -0.808 20 30 GBEDMO CC[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262772191 1073844792 /nfs/dbraw/zinc/84/47/92/1073844792.db2.gz JCULUIPKQKVRCY-IAGOWNOFSA-N 1 1 380.537 -0.479 20 30 GBEDMO C[NH+]=C(NC[C@@H]1CN(C)CCN1C)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000262776528 1073845611 /nfs/dbraw/zinc/84/56/11/1073845611.db2.gz KEDCQIGNLQIYEN-GOSISDBHSA-N 1 1 393.580 -0.562 20 30 GBEDMO C[NH+]=C(NC[C@H]1CN(C)CCN1C)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000262776529 1073846127 /nfs/dbraw/zinc/84/61/27/1073846127.db2.gz KEDCQIGNLQIYEN-SFHVURJKSA-N 1 1 393.580 -0.562 20 30 GBEDMO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CC[C@H](N2CC=CC2)C1 ZINC000262813280 637422009 /nfs/dbraw/zinc/42/20/09/637422009.db2.gz VXIGMFANTFZHLZ-HNNXBMFYSA-N 1 1 387.575 -0.114 20 30 GBEDMO C[NH+]=C(NCCS(=O)(=O)N1CCSCC1)N1CC[C@@H](N2CC=CC2)C1 ZINC000262813283 637422057 /nfs/dbraw/zinc/42/20/57/637422057.db2.gz VXIGMFANTFZHLZ-OAHLLOKOSA-N 1 1 387.575 -0.114 20 30 GBEDMO C[NH+]=C(NC[C@H]1CN2CCN1CC2)N1CCN(CC(=O)N2CCCCC2)CC1 ZINC000262814700 1073851952 /nfs/dbraw/zinc/85/19/52/1073851952.db2.gz WITTUQURORXFIX-SFHVURJKSA-N 1 1 391.564 -0.808 20 30 GBEDMO C[NH+]=C(NCC1(N(C)C)CCOCC1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262816039 1073851818 /nfs/dbraw/zinc/85/18/18/1073851818.db2.gz VPHFFOFBEKOUGB-INIZCTEOSA-N 1 1 381.521 -0.004 20 30 GBEDMO C[NH+]=C(NCC1(N(C)C)CCOCC1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262816041 1073851692 /nfs/dbraw/zinc/85/16/92/1073851692.db2.gz VPHFFOFBEKOUGB-MRXNPFEDSA-N 1 1 381.521 -0.004 20 30 GBEDMO CC[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000262818559 1073851165 /nfs/dbraw/zinc/85/11/65/1073851165.db2.gz XIGKZUMPMXSZDP-IAGOWNOFSA-N 1 1 378.521 -0.725 20 30 GBEDMO CC[NH+]=C(NC[C@@H]1CN2CCN1CC2)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262818563 1073852009 /nfs/dbraw/zinc/85/20/09/1073852009.db2.gz XIGKZUMPMXSZDP-SJORKVTESA-N 1 1 378.521 -0.725 20 30 GBEDMO C[NH+]=C(NCC1(N(C)C)CCOCC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262822565 1073851365 /nfs/dbraw/zinc/85/13/65/1073851365.db2.gz XKXJDMHAZVQORT-UHFFFAOYSA-N 1 1 391.520 -0.412 20 30 GBEDMO COC(=O)CC[N@H+]1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)[C@H](C)C1 ZINC000271860839 1072364174 /nfs/dbraw/zinc/36/41/74/1072364174.db2.gz ZJMJRWKGCKQGGG-VLUKHXRESA-N 1 1 393.444 -0.208 20 30 GBEDMO COC(=O)CC[N@@H+]1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)[C@H](C)C1 ZINC000271860839 1072364160 /nfs/dbraw/zinc/36/41/60/1072364160.db2.gz ZJMJRWKGCKQGGG-VLUKHXRESA-N 1 1 393.444 -0.208 20 30 GBEDMO COC(=O)CC[N@H+]1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)[C@@H](C)C1 ZINC000271860842 1072364106 /nfs/dbraw/zinc/36/41/06/1072364106.db2.gz ZJMJRWKGCKQGGG-WPCFGXOUSA-N 1 1 393.444 -0.208 20 30 GBEDMO COC(=O)CC[N@@H+]1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)[C@@H](C)C1 ZINC000271860842 1072364098 /nfs/dbraw/zinc/36/40/98/1072364098.db2.gz ZJMJRWKGCKQGGG-WPCFGXOUSA-N 1 1 393.444 -0.208 20 30 GBEDMO C[NH+](C)CCN(C(=O)CNC(=O)c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000274578331 1072287232 /nfs/dbraw/zinc/28/72/32/1072287232.db2.gz GBOVGDUQYIJLNR-INIZCTEOSA-N 1 1 392.481 -0.135 20 30 GBEDMO C[NH+](C)CCN(C(=O)CNC(=O)c1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000274578332 1072287472 /nfs/dbraw/zinc/28/74/72/1072287472.db2.gz GBOVGDUQYIJLNR-MRXNPFEDSA-N 1 1 392.481 -0.135 20 30 GBEDMO C[C@H](O)C[NH+]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000275114965 1072247851 /nfs/dbraw/zinc/24/78/51/1072247851.db2.gz FEFYMQIGBLSFNV-KBPBESRZSA-N 1 1 380.470 -0.250 20 30 GBEDMO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CC[NH+](C[C@H](C)O)CC1 ZINC000275114968 1072247912 /nfs/dbraw/zinc/24/79/12/1072247912.db2.gz FEFYMQIGBLSFNV-UONOGXRCSA-N 1 1 380.470 -0.250 20 30 GBEDMO C[C@H](O)C[NH+]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000275124760 1072250256 /nfs/dbraw/zinc/25/02/56/1072250256.db2.gz IUVIRLCGPRBLKF-KBPBESRZSA-N 1 1 380.470 -0.250 20 30 GBEDMO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[NH+](C[C@H](C)O)CC1 ZINC000275124762 1072249734 /nfs/dbraw/zinc/24/97/34/1072249734.db2.gz IUVIRLCGPRBLKF-UONOGXRCSA-N 1 1 380.470 -0.250 20 30 GBEDMO C[C@@H](O)C[NH+]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000275401980 1072280415 /nfs/dbraw/zinc/28/04/15/1072280415.db2.gz FEFYMQIGBLSFNV-KGLIPLIRSA-N 1 1 380.470 -0.250 20 30 GBEDMO C[C@@H](O)C[NH+]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000275401986 1072280166 /nfs/dbraw/zinc/28/01/66/1072280166.db2.gz FEFYMQIGBLSFNV-ZIAGYGMSSA-N 1 1 380.470 -0.250 20 30 GBEDMO C[C@@H](O)C[NH+]1CCN(C(=O)[C@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000275423676 1072282276 /nfs/dbraw/zinc/28/22/76/1072282276.db2.gz IUVIRLCGPRBLKF-KGLIPLIRSA-N 1 1 380.470 -0.250 20 30 GBEDMO C[C@@H](O)C[NH+]1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000275423680 1072282208 /nfs/dbraw/zinc/28/22/08/1072282208.db2.gz IUVIRLCGPRBLKF-ZIAGYGMSSA-N 1 1 380.470 -0.250 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)NCCC[NH+]1CCN(C)CC1)c1cc[nH]n1 ZINC000276501444 1072155933 /nfs/dbraw/zinc/15/59/33/1072155933.db2.gz HWVJDOKSMLSFIF-LTGZKZEYSA-N 1 1 380.449 -0.553 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)NCCC[NH+]1CCN(CC)CC1)c1cc[nH]n1 ZINC000276520577 1072159579 /nfs/dbraw/zinc/15/95/79/1072159579.db2.gz COJRWDADHMBBRD-OQKWZONESA-N 1 1 394.476 -0.163 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)N1CCC([N@@H+](C)CCCO)CC1)c1cc[nH]n1 ZINC000276522760 1072160086 /nfs/dbraw/zinc/16/00/86/1072160086.db2.gz CVQHMNDXCNQPMJ-HEHNFIMWSA-N 1 1 395.460 -0.001 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)N1CCC([N@H+](C)CCCO)CC1)c1cc[nH]n1 ZINC000276522760 1072160083 /nfs/dbraw/zinc/16/00/83/1072160083.db2.gz CVQHMNDXCNQPMJ-HEHNFIMWSA-N 1 1 395.460 -0.001 20 30 GBEDMO CCOC(=O)CON=C(C(=O)N1CCC([N@@H+](C)CCCO)CC1)c1ccn[nH]1 ZINC000276522760 1072160079 /nfs/dbraw/zinc/16/00/79/1072160079.db2.gz CVQHMNDXCNQPMJ-HEHNFIMWSA-N 1 1 395.460 -0.001 20 30 GBEDMO CCOC(=O)CON=C(C(=O)NCC1([NH+](C)C)CCOCC1)c1ccn[nH]1 ZINC000276533151 1072164183 /nfs/dbraw/zinc/16/41/83/1072164183.db2.gz DZHIAIDEDAHMNG-RCCKNPSSSA-N 1 1 381.433 -0.080 20 30 GBEDMO CCOC(=O)CON=C(C(=O)N1CC[NH+]([C@@H](CC)CO)CC1)c1ccn[nH]1 ZINC000276542812 1072168314 /nfs/dbraw/zinc/16/83/14/1072168314.db2.gz GLVCHIOXMJPGIQ-GJEKEPIOSA-N 1 1 381.433 -0.391 20 30 GBEDMO CCOC(=O)CON=C(C(=O)N1CC[NH+]([C@H](CC)CO)CC1)c1ccn[nH]1 ZINC000276542816 1072168131 /nfs/dbraw/zinc/16/81/31/1072168131.db2.gz GLVCHIOXMJPGIQ-MMOSJZJFSA-N 1 1 381.433 -0.391 20 30 GBEDMO CCOC(=O)CON=C(C(=O)NC1CC[NH+](CCOC)CC1)c1ccn[nH]1 ZINC000276554793 1072171590 /nfs/dbraw/zinc/17/15/90/1072171590.db2.gz IJWJNFBUQHCQOC-LTGZKZEYSA-N 1 1 381.433 -0.080 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)NC1CC[NH+](CC(=O)NC)CC1)c1cc[nH]n1 ZINC000276554797 1072171797 /nfs/dbraw/zinc/17/17/97/1072171797.db2.gz IKABZCMTSCKCEZ-CJLVFECKSA-N 1 1 394.432 -0.980 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)NC[C@H](C)CN1CC[NH+](C)CC1)c1cc[nH]n1 ZINC000276563490 1072174405 /nfs/dbraw/zinc/17/44/05/1072174405.db2.gz JLBSBBYEECFFAD-KTNMXJNISA-N 1 1 394.476 -0.307 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)NC[C@@H](C)CN1CC[NH+](C)CC1)c1cc[nH]n1 ZINC000276563495 1072174595 /nfs/dbraw/zinc/17/45/95/1072174595.db2.gz JLBSBBYEECFFAD-PFKVCDDJSA-N 1 1 394.476 -0.307 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)NC[C@@H](C)C[NH+]1CCOCC1)c1cc[nH]n1 ZINC000276635740 1072184137 /nfs/dbraw/zinc/18/41/37/1072184137.db2.gz UGFKJYFZWPDEAK-IQQDNESTSA-N 1 1 381.433 -0.222 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)NC[C@H](C)C[NH+]1CCOCC1)c1cc[nH]n1 ZINC000276635743 1072184215 /nfs/dbraw/zinc/18/42/15/1072184215.db2.gz UGFKJYFZWPDEAK-JEEMYIIMSA-N 1 1 381.433 -0.222 20 30 GBEDMO CCOC(=O)CON=C(C(=O)N(C)CCC[NH+]1CCN(C)CC1)c1ccn[nH]1 ZINC000276674434 1072190572 /nfs/dbraw/zinc/19/05/72/1072190572.db2.gz ZPUJRQCSLSWPFH-HEHNFIMWSA-N 1 1 394.476 -0.211 20 30 GBEDMO CCOCC[NH+]1CCN(C(=O)C(=NOCC(=O)OCC)c2ccn[nH]2)CC1 ZINC000278022716 1072424696 /nfs/dbraw/zinc/42/46/96/1072424696.db2.gz QFEZWZJMNHCOTK-CAPFRKAQSA-N 1 1 381.433 -0.126 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)NCCC[N@H+]1CCC[C@H]1C(N)=O)c1cc[nH]n1 ZINC000278042086 1072428095 /nfs/dbraw/zinc/42/80/95/1072428095.db2.gz SFNRKUJLZSKGHR-KNKKCGMZSA-N 1 1 394.432 -0.851 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)NCCC[N@H+]1CCC[C@@H]1C(N)=O)c1cc[nH]n1 ZINC000278042088 1072428073 /nfs/dbraw/zinc/42/80/73/1072428073.db2.gz SFNRKUJLZSKGHR-ZGIZLIOWSA-N 1 1 394.432 -0.851 20 30 GBEDMO CCOC(=O)CON=C(C(=O)NCCN1CCC([NH+](C)C)CC1)c1ccn[nH]1 ZINC000278046460 1072429151 /nfs/dbraw/zinc/42/91/51/1072429151.db2.gz SQHWPUCOUYMCIQ-OQKWZONESA-N 1 1 394.476 -0.164 20 30 GBEDMO CCOC(=O)CO/N=C(/C(=O)NCc1c[nH+]c(N(C)C)n1C)c1cc[nH]n1 ZINC000278082475 1072433456 /nfs/dbraw/zinc/43/34/56/1072433456.db2.gz XGGOQYXOJVZJCQ-KGENOOAVSA-N 1 1 377.405 -0.191 20 30 GBEDMO CCOC(=O)CON=C(C(=O)NCCN1CC[NH+](CC)CC1)c1ccn[nH]1 ZINC000278096168 1072435283 /nfs/dbraw/zinc/43/52/83/1072435283.db2.gz YWAABENQICQJIC-LTGZKZEYSA-N 1 1 380.449 -0.553 20 30 GBEDMO CCOC(=O)CON=C(C(=O)NCCC[NH+]1CCC(O)CC1)c1ccn[nH]1 ZINC000278102595 1072436662 /nfs/dbraw/zinc/43/66/62/1072436662.db2.gz ZPNBDJCODXIMGX-LTGZKZEYSA-N 1 1 381.433 -0.344 20 30 GBEDMO CCOC(=O)CON=C(C(=O)NCCN1CCOC(C)(C)C1)c1ccn[nH]1 ZINC000278198446 1072452332 /nfs/dbraw/zinc/45/23/32/1072452332.db2.gz RZEFHGHABNVMEL-RCCKNPSSSA-N 1 1 381.433 -0.080 20 30 GBEDMO CCOC(=O)CON=C(C(=O)N1CCC[N@@H+](CCOC)CC1)c1ccn[nH]1 ZINC000278229640 1072457016 /nfs/dbraw/zinc/45/70/16/1072457016.db2.gz VBWCPGNMXPRJQG-CAPFRKAQSA-N 1 1 381.433 -0.126 20 30 GBEDMO CCOC(=O)CON=C(C(=O)N1CC[N@@H+](CC(C)(C)O)[C@H](C)C1)c1ccn[nH]1 ZINC000278298931 1072471901 /nfs/dbraw/zinc/47/19/01/1072471901.db2.gz IFYIYWKUZZBVJB-IQQDNESTSA-N 1 1 395.460 -0.003 20 30 GBEDMO CCOC(=O)CON=C(C(=O)N1CC[N@@H+](CC(C)(C)O)[C@@H](C)C1)c1ccn[nH]1 ZINC000278298933 1072471474 /nfs/dbraw/zinc/47/14/74/1072471474.db2.gz IFYIYWKUZZBVJB-JEEMYIIMSA-N 1 1 395.460 -0.003 20 30 GBEDMO CCOC(=O)CON=C(C(=O)N1CC[N@@H+](CC(C)(C)O)C[C@H]1C)c1ccn[nH]1 ZINC000278333415 1072477178 /nfs/dbraw/zinc/47/71/78/1072477178.db2.gz MHPPFFJMAXVLEZ-IQQDNESTSA-N 1 1 395.460 -0.003 20 30 GBEDMO 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XSPAVBLXOQDHEK-OAHLLOKOSA-N 1 1 375.539 -0.060 20 30 GBEDMO CN(C)C(=O)C[NH+]1CCC(NC(=O)N[C@H]2CCN(c3cnn(C)c3)C2=O)CC1 ZINC000329564525 1072515417 /nfs/dbraw/zinc/51/54/17/1072515417.db2.gz NZBZFIMKGPEMIM-HNNXBMFYSA-N 1 1 391.476 -0.418 20 30 GBEDMO CN(C)C(=O)C[NH+]1CCC(NC(=O)N[C@@H]2CCN(c3cnn(C)c3)C2=O)CC1 ZINC000329564816 1072515687 /nfs/dbraw/zinc/51/56/87/1072515687.db2.gz NZBZFIMKGPEMIM-OAHLLOKOSA-N 1 1 391.476 -0.418 20 30 GBEDMO CC(=O)NC[C@@H]1CN(C(=O)CC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)CCO1 ZINC000329565970 1073368130 /nfs/dbraw/zinc/36/81/30/1073368130.db2.gz OONBUWCHETXNCG-IAGOWNOFSA-N 1 1 396.488 -0.097 20 30 GBEDMO CC(=O)NC[C@@H]1CN(C(=O)CC[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)CCO1 ZINC000329565971 1073368005 /nfs/dbraw/zinc/36/80/05/1073368005.db2.gz OONBUWCHETXNCG-SJORKVTESA-N 1 1 396.488 -0.097 20 30 GBEDMO Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)NC[C@H]1C[N@@H+](C)CCN1C ZINC000329605708 1073370110 /nfs/dbraw/zinc/37/01/10/1073370110.db2.gz MFEGALPKAPFWME-OCCSQVGLSA-N 1 1 386.522 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/nfs/dbraw/zinc/77/56/83/1072775683.db2.gz XQNZFXUCEVSKRU-UHFFFAOYSA-N 1 1 383.412 -0.084 20 30 GBEDMO C[N@H+]1C[C@@H]2CN(S(=O)(=O)c3ccc(S(=O)(=O)NCC#N)cc3)C[C@@H]2C1 ZINC000516784799 530073854 /nfs/dbraw/zinc/07/38/54/530073854.db2.gz QXVJEJPMHDUTTI-BETUJISGSA-N 1 1 384.483 -0.329 20 30 GBEDMO COc1cc(CNC(=O)N2CC(S(=O)(=O)N3CC[NH2+]CC3)C2)ccc1C#N ZINC000517225394 1072849670 /nfs/dbraw/zinc/84/96/70/1072849670.db2.gz VDXCKWNFRWTTCR-UHFFFAOYSA-N 1 1 393.469 -0.304 20 30 GBEDMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)C(=O)N3CCO[C@@H](C#N)C3)cc2)CC1 ZINC000517328720 1072860490 /nfs/dbraw/zinc/86/04/90/1072860490.db2.gz MUJKMTYRMDNTIE-INIZCTEOSA-N 1 1 385.424 -0.236 20 30 GBEDMO C[NH+]1CCN(C(=O)c2ccc(NC(=O)C(=O)N3CCO[C@H](C#N)C3)cc2)CC1 ZINC000517328721 1072860544 /nfs/dbraw/zinc/86/05/44/1072860544.db2.gz MUJKMTYRMDNTIE-MRXNPFEDSA-N 1 1 385.424 -0.236 20 30 GBEDMO CN1CC[N@@H+](C)C[C@@H]1CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000517641270 1072875848 /nfs/dbraw/zinc/87/58/48/1072875848.db2.gz KZNXPYPWUVMTSK-HNNXBMFYSA-N 1 1 379.486 -0.146 20 30 GBEDMO CN1CC[N@@H+](C)C[C@H]1CNC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000517641275 1072876857 /nfs/dbraw/zinc/87/68/57/1072876857.db2.gz KZNXPYPWUVMTSK-OAHLLOKOSA-N 1 1 379.486 -0.146 20 30 GBEDMO CCN1CC[NH+](CCCNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000518842830 1072962528 /nfs/dbraw/zinc/96/25/28/1072962528.db2.gz HTVDDHSIULKVFZ-UHFFFAOYSA-N 1 1 393.513 -0.020 20 30 GBEDMO C[N@H+]1C[C@@H]2CN(S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C#N)C[C@@H]2C1 ZINC000519716379 530287749 /nfs/dbraw/zinc/28/77/49/530287749.db2.gz VKOIVNSNOQPNEO-BETUJISGSA-N 1 1 378.520 -0.579 20 30 GBEDMO C[N@@H+](CCCc1[nH]nc(N)c1C#N)CC(=O)N1CCN(c2cnccn2)CC1 ZINC000519797469 1073088045 /nfs/dbraw/zinc/08/80/45/1073088045.db2.gz BOCCAHINVJXWJN-UHFFFAOYSA-N 1 1 383.460 -0.133 20 30 GBEDMO C=CCN1C(=O)C(=O)N(CC(=O)NCC[NH+]2CCN(c3ccccc3)CC2)C1=O ZINC000522123949 1073295290 /nfs/dbraw/zinc/29/52/90/1073295290.db2.gz KZBUBLFQMYCCHB-UHFFFAOYSA-N 1 1 399.451 -0.098 20 30 GBEDMO C=CCNC(=O)CN1CCN(C(=O)NC[C@@H](C(C)C)[NH+]2CCOCC2)CC1 ZINC000522308018 1073310243 /nfs/dbraw/zinc/31/02/43/1073310243.db2.gz UADKVZRDHFGUEU-KRWDZBQOSA-N 1 1 381.521 -0.027 20 30 GBEDMO C=CCNC(=O)CN1CCN(C(=O)NC[C@H](C(C)C)[NH+]2CCOCC2)CC1 ZINC000522308019 1073310163 /nfs/dbraw/zinc/31/01/63/1073310163.db2.gz UADKVZRDHFGUEU-QGZVFWFLSA-N 1 1 381.521 -0.027 20 30 GBEDMO NS(=O)(=O)NC[C@@H]1CCC[N@@H+](CC#CCN2C(=O)c3ccccc3C2=O)C1 ZINC000528381910 1073712779 /nfs/dbraw/zinc/71/27/79/1073712779.db2.gz RSNWVSMTMLWKSB-AWEZNQCLSA-N 1 1 390.465 -0.209 20 30 GBEDMO NS(=O)(=O)NC[C@@H]1CCC[N@H+](CC#CCN2C(=O)c3ccccc3C2=O)C1 ZINC000528381910 1073712777 /nfs/dbraw/zinc/71/27/77/1073712777.db2.gz RSNWVSMTMLWKSB-AWEZNQCLSA-N 1 1 390.465 -0.209 20 30 GBEDMO NS(=O)(=O)NC[C@H]1CCC[N@@H+](CC#CCN2C(=O)c3ccccc3C2=O)C1 ZINC000528381921 1073712969 /nfs/dbraw/zinc/71/29/69/1073712969.db2.gz RSNWVSMTMLWKSB-CQSZACIVSA-N 1 1 390.465 -0.209 20 30 GBEDMO NS(=O)(=O)NC[C@H]1CCC[N@H+](CC#CCN2C(=O)c3ccccc3C2=O)C1 ZINC000528381921 1073712962 /nfs/dbraw/zinc/71/29/62/1073712962.db2.gz RSNWVSMTMLWKSB-CQSZACIVSA-N 1 1 390.465 -0.209 20 30 GBEDMO CNS(=O)(=O)NC1CC[NH+](CC#CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000528494197 1073715080 /nfs/dbraw/zinc/71/50/80/1073715080.db2.gz XNEIPOSXGVUUNG-UHFFFAOYSA-N 1 1 390.465 -0.196 20 30 GBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3C[C@](C)(CO)[C@](C)(CO)C3)CC2)o1 ZINC000528753870 1073723019 /nfs/dbraw/zinc/72/30/19/1073723019.db2.gz XZIVMUDLJNXWNF-KDURUIRLSA-N 1 1 391.472 -0.184 20 30 GBEDMO C[C@@H]1C[C@@H](O)C[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519029 1073774075 /nfs/dbraw/zinc/77/40/75/1073774075.db2.gz AWCFGIIYCRZUDZ-GDBMZVCRSA-N 1 1 392.481 -0.154 20 30 GBEDMO C[C@H]1C[C@@H](O)C[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519030 1073774424 /nfs/dbraw/zinc/77/44/24/1073774424.db2.gz AWCFGIIYCRZUDZ-GOEBONIOSA-N 1 1 392.481 -0.154 20 30 GBEDMO C[C@H]1C[C@H](O)C[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519031 1073774214 /nfs/dbraw/zinc/77/42/14/1073774214.db2.gz AWCFGIIYCRZUDZ-HOCLYGCPSA-N 1 1 392.481 -0.154 20 30 GBEDMO C[C@@H]1C[C@H](O)C[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519032 1073774020 /nfs/dbraw/zinc/77/40/20/1073774020.db2.gz AWCFGIIYCRZUDZ-ZBFHGGJFSA-N 1 1 392.481 -0.154 20 30 GBEDMO CC[NH+]1CCN(C(=O)C(C#N)=c2sc(=Cc3ccc(C)cn3)c(=O)n2C)CC1 ZINC000531630371 1073814806 /nfs/dbraw/zinc/81/48/06/1073814806.db2.gz LPBUQMJDVPIKIP-UHFFFAOYSA-N 1 1 397.504 -0.183 20 30 GBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCC[C@H](OCCO)C3)CC2)o1 ZINC000547749903 1072236714 /nfs/dbraw/zinc/23/67/14/1072236714.db2.gz YAWKPWNNPUZWQG-HNNXBMFYSA-N 1 1 377.445 -0.023 20 30 GBEDMO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+]3CCC[C@@H](OCCO)C3)CC2)o1 ZINC000547749904 1072236899 /nfs/dbraw/zinc/23/68/99/1072236899.db2.gz YAWKPWNNPUZWQG-OAHLLOKOSA-N 1 1 377.445 -0.023 20 30 GBEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](c2ccco2)[NH+](C)C)CC1 ZINC000550326583 1073121342 /nfs/dbraw/zinc/12/13/42/1073121342.db2.gz JLTSFVFZUZWPJP-HNNXBMFYSA-N 1 1 391.472 -0.555 20 30 GBEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](c2ccco2)[NH+](C)C)CC1 ZINC000550326584 1073121397 /nfs/dbraw/zinc/12/13/97/1073121397.db2.gz JLTSFVFZUZWPJP-OAHLLOKOSA-N 1 1 391.472 -0.555 20 30 GBEDMO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CC[N@H+]4CCCC[C@H]34)CC2)c1C#N ZINC000560029488 1072324344 /nfs/dbraw/zinc/32/43/44/1072324344.db2.gz QZMIYRBKURLNPY-DLBZAZTESA-N 1 1 399.499 -0.008 20 30 GBEDMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN(CC#N)S(=O)(=O)N(C)C)C1 ZINC000561270361 530108669 /nfs/dbraw/zinc/10/86/69/530108669.db2.gz JMCLZGAYCUSUHL-AWEZNQCLSA-N 1 1 375.495 -0.909 20 30 GBEDMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)CN(CC#N)S(=O)(=O)N(C)C)C1 ZINC000561270368 530108620 /nfs/dbraw/zinc/10/86/20/530108620.db2.gz JMCLZGAYCUSUHL-CQSZACIVSA-N 1 1 375.495 -0.909 20 30 GBEDMO C[N@H+]1CC[C@@H]2CN(S(=O)(=O)c3cccc(S(=O)(=O)NCC#N)c3)C[C@@H]21 ZINC000563430129 530206866 /nfs/dbraw/zinc/20/68/66/530206866.db2.gz ZRTFGGYWFBHPJP-DOMZBBRYSA-N 1 1 384.483 -0.187 20 30 GBEDMO C[N@H+]1C[C@@H]2CN(S(=O)(=O)c3cccc(S(=O)(=O)NCC#N)c3)C[C@@H]2C1 ZINC000563431362 530206823 /nfs/dbraw/zinc/20/68/23/530206823.db2.gz PNFKNOQYCCKENN-BETUJISGSA-N 1 1 384.483 -0.329 20 30 GBEDMO C[N@H+]1CCN(S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C#N)C(C)(C)C1 ZINC000563734444 530281394 /nfs/dbraw/zinc/28/13/94/530281394.db2.gz VKHWCHJBBHGQQS-UHFFFAOYSA-N 1 1 380.536 -0.046 20 30 GBEDMO C[N@@H+]1CCN(S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C#N)C(C)(C)C1 ZINC000563734444 530281390 /nfs/dbraw/zinc/28/13/90/530281390.db2.gz VKHWCHJBBHGQQS-UHFFFAOYSA-N 1 1 380.536 -0.046 20 30 GBEDMO C[N@H+]1C[C@@H]2CN(S(=O)(=O)CCCCS(=O)(=O)NC(C)(C)C#N)C[C@@H]2C1 ZINC000563976362 530300105 /nfs/dbraw/zinc/30/01/05/530300105.db2.gz UFTKCAJTRLTWBW-OKILXGFUSA-N 1 1 392.547 -0.189 20 30 GBEDMO C[N@H+]1CC[C@@H]2CN(S(=O)(=O)CCCCS(=O)(=O)NC(C)(C)C#N)C[C@@H]21 ZINC000564226555 530474489 /nfs/dbraw/zinc/47/44/89/530474489.db2.gz AWSWPUKGINFUSB-KGLIPLIRSA-N 1 1 392.547 -0.046 20 30 GBEDMO CC(C)NS(=O)(=O)NCC[NH2+]CCS(=O)(=O)c1ccc(C#N)cn1 ZINC000565769959 530087024 /nfs/dbraw/zinc/08/70/24/530087024.db2.gz AAWPSTFIKOVDFG-UHFFFAOYSA-N 1 1 375.476 -0.851 20 30 GBEDMO N#Cc1ccc(S(=O)(=O)CC[NH2+]CCNS(=O)(=O)Cc2ccon2)nc1 ZINC000566109547 1073254507 /nfs/dbraw/zinc/25/45/07/1073254507.db2.gz AFAUMOKYKLBWSD-UHFFFAOYSA-N 1 1 399.454 -0.576 20 30 GBEDMO CC[N@H+]1CCCN(S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C#N)CC1 ZINC000566486043 530109609 /nfs/dbraw/zinc/10/96/09/530109609.db2.gz HVVBGZDRWGSUEQ-UHFFFAOYSA-N 1 1 380.536 -0.045 20 30 GBEDMO C[N@H+]1CC[C@]2(CCN(S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C#N)C2)C1 ZINC000566488199 530499089 /nfs/dbraw/zinc/49/90/89/530499089.db2.gz RYDINJWYKXBAIA-HNNXBMFYSA-N 1 1 392.547 -0.045 20 30 GBEDMO C[N@H+]1CC[C@@]2(CCN(S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C#N)C2)C1 ZINC000566488201 530498888 /nfs/dbraw/zinc/49/88/88/530498888.db2.gz RYDINJWYKXBAIA-OAHLLOKOSA-N 1 1 392.547 -0.045 20 30 GBEDMO N#Cc1ccc2ncc(C[NH2+][C@@H]3CS(=O)(=O)C[C@@H]3N3CCOCC3)n2c1 ZINC000566752760 1073346008 /nfs/dbraw/zinc/34/60/08/1073346008.db2.gz GDXBTNIUCXFGHE-CVEARBPZSA-N 1 1 375.454 -0.207 20 30 GBEDMO N#Cc1ccc2ncc(C[NH2+][C@H]3CS(=O)(=O)C[C@@H]3N3CCOCC3)n2c1 ZINC000566752761 1073346092 /nfs/dbraw/zinc/34/60/92/1073346092.db2.gz GDXBTNIUCXFGHE-HOTGVXAUSA-N 1 1 375.454 -0.207 20 30 GBEDMO N#Cc1ccc2ncc(C[NH2+][C@@H]3CS(=O)(=O)C[C@H]3N3CCOCC3)n2c1 ZINC000566752762 1073346258 /nfs/dbraw/zinc/34/62/58/1073346258.db2.gz GDXBTNIUCXFGHE-HZPDHXFCSA-N 1 1 375.454 -0.207 20 30 GBEDMO N#Cc1ccc2ncc(C[NH2+][C@H]3CS(=O)(=O)C[C@H]3N3CCOCC3)n2c1 ZINC000566752763 1073346682 /nfs/dbraw/zinc/34/66/82/1073346682.db2.gz GDXBTNIUCXFGHE-JKSUJKDBSA-N 1 1 375.454 -0.207 20 30 GBEDMO C[N@H+]1CCCN(S(=O)(=O)CCCCS(=O)(=O)NC(C)(C)C#N)CC1 ZINC000567408172 530500716 /nfs/dbraw/zinc/50/07/16/530500716.db2.gz ZSSOBCKMKXLJJH-UHFFFAOYSA-N 1 1 380.536 -0.045 20 30 GBEDMO C[N@@H+]1CCCN(S(=O)(=O)CCCCS(=O)(=O)NC(C)(C)C#N)CC1 ZINC000567408172 530500714 /nfs/dbraw/zinc/50/07/14/530500714.db2.gz 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