smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nc2n(n1)CCC[C@@H]2[NH2+]Cc1ccc(OC)c(C#N)c1 ZINC000088757295 185264415 /nfs/dbraw/zinc/26/44/15/185264415.db2.gz RGISARYYARKEDK-AWEZNQCLSA-N 1 2 311.389 2.345 10 30 DEEELO N#Cc1cc(S(=O)(=O)N2CCc3c[nH+]ccc32)ccc1Cl ZINC000084015604 192395650 /nfs/dbraw/zinc/39/56/50/192395650.db2.gz YQYOEMLJKFIAOW-UHFFFAOYSA-N 1 2 319.773 2.358 10 30 DEEELO C=C(C)[C@H](CO)[N@H+]1CCC[C@@H]1c1nc(C(=O)OCC)cs1 ZINC000616879686 362956632 /nfs/dbraw/zinc/95/66/32/362956632.db2.gz JBFYIGNKQCRNDR-OLZOCXBDSA-N 1 2 310.419 2.394 10 30 DEEELO C=C(C)[C@H](CO)[N@@H+]1CCC[C@@H]1c1nc(C(=O)OCC)cs1 ZINC000616879686 362956638 /nfs/dbraw/zinc/95/66/38/362956638.db2.gz JBFYIGNKQCRNDR-OLZOCXBDSA-N 1 2 310.419 2.394 10 30 DEEELO O=C(N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCCO1)C1CCCCC1 ZINC000328750845 539910699 /nfs/dbraw/zinc/91/06/99/539910699.db2.gz CFVDYJWJSHACQI-AWEZNQCLSA-N 1 2 320.393 2.022 10 30 DEEELO O=C(N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCCO1)C1CCCCC1 ZINC000328750845 539910703 /nfs/dbraw/zinc/91/07/03/539910703.db2.gz CFVDYJWJSHACQI-AWEZNQCLSA-N 1 2 320.393 2.022 10 30 DEEELO Cc1cc(S(=O)(=O)Nc2ccc3[nH+]ccn3c2)ccc1C#N ZINC000618601903 363544721 /nfs/dbraw/zinc/54/47/21/363544721.db2.gz KIGAJEHEBPBUPN-UHFFFAOYSA-N 1 2 312.354 2.315 10 30 DEEELO C=C[C@@](C)(CCOC)C(=O)NCc1ccnc(-n2cc[nH+]c2)c1 ZINC000188717255 200293517 /nfs/dbraw/zinc/29/35/17/200293517.db2.gz RXXHHXRLWJJJFS-KRWDZBQOSA-N 1 2 314.389 2.112 10 30 DEEELO C=CCN1CC[C@@H](N(C)c2nc3ccccc3n3c[nH+]cc23)C1=O ZINC000624180626 365322826 /nfs/dbraw/zinc/32/28/26/365322826.db2.gz BTTQGMOQACUTOB-OAHLLOKOSA-N 1 2 321.384 2.106 10 30 DEEELO C=CCN1CC[C@H](N(C)c2nc3ccccc3n3c[nH+]cc23)C1=O ZINC000624180625 365323254 /nfs/dbraw/zinc/32/32/54/365323254.db2.gz BTTQGMOQACUTOB-HNNXBMFYSA-N 1 2 321.384 2.106 10 30 DEEELO C=C(C)C[C@H]1NC(=O)N([C@@H](c2[nH+]ccn2C)c2ccccc2)C1=O ZINC000630964462 367938968 /nfs/dbraw/zinc/93/89/68/367938968.db2.gz HRZARPPZXOYLJQ-HUUCEWRRSA-N 1 2 324.384 2.396 10 30 DEEELO C[NH2+][C@@]1(C#N)CCC[C@@H]1CCSc1ncnc2[nH]cnc21 ZINC000093581082 193270373 /nfs/dbraw/zinc/27/03/73/193270373.db2.gz KRIMMLZOSCPCDB-QMTHXVAHSA-N 1 2 302.407 2.117 10 30 DEEELO CC[NH2+][C@]1(C#N)CCC[C@H](Sc2ncnc3[nH]cnc32)C1 ZINC000093747298 193300439 /nfs/dbraw/zinc/30/04/39/193300439.db2.gz UJNBFSXYPPNVNN-IINYFYTJSA-N 1 2 302.407 2.259 10 30 DEEELO CC(C)(C)C[N@H+](CCC#N)CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000109812092 194290380 /nfs/dbraw/zinc/29/03/80/194290380.db2.gz IYWCBEJUXQHEHH-JKSUJKDBSA-N 1 2 321.465 2.418 10 30 DEEELO CC(C)(C)C[N@@H+](CCC#N)CC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000109812092 194290381 /nfs/dbraw/zinc/29/03/81/194290381.db2.gz IYWCBEJUXQHEHH-JKSUJKDBSA-N 1 2 321.465 2.418 10 30 DEEELO CNc1nc(Nc2cc(C#N)ccc2Cl)nc(N(C)C)[nH+]1 ZINC000157613807 197201556 /nfs/dbraw/zinc/20/15/56/197201556.db2.gz HECUNDQQBYRVGE-UHFFFAOYSA-N 1 2 303.757 2.248 10 30 DEEELO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)C2(c3ccc(C#N)cc3)CC2)C1 ZINC000372502074 133356188 /nfs/dbraw/zinc/35/61/88/133356188.db2.gz JAZXEEFVTRJKTR-OAHLLOKOSA-N 1 2 320.396 2.339 10 30 DEEELO Cc1cc(NC(=O)C[N@@H+](C)Cc2ccc(C#N)c(F)c2)no1 ZINC000191923087 145067712 /nfs/dbraw/zinc/06/77/12/145067712.db2.gz RXVLMKPHFQSLIB-UHFFFAOYSA-N 1 2 302.309 2.064 10 30 DEEELO Cc1cc(NC(=O)C[N@H+](C)Cc2ccc(C#N)c(F)c2)no1 ZINC000191923087 145067713 /nfs/dbraw/zinc/06/77/13/145067713.db2.gz RXVLMKPHFQSLIB-UHFFFAOYSA-N 1 2 302.309 2.064 10 30 DEEELO Cn1cccc1[C@@H]1COCC[N@@H+]1C[C@@H](O)c1ccc(C#N)cc1 ZINC000249404158 145184073 /nfs/dbraw/zinc/18/40/73/145184073.db2.gz WDHQURCONOBYKI-ZWKOTPCHSA-N 1 2 311.385 2.004 10 30 DEEELO Cn1cccc1[C@@H]1COCC[N@H+]1C[C@@H](O)c1ccc(C#N)cc1 ZINC000249404158 145184074 /nfs/dbraw/zinc/18/40/74/145184074.db2.gz WDHQURCONOBYKI-ZWKOTPCHSA-N 1 2 311.385 2.004 10 30 DEEELO Cc1oc(C#N)cc1-c1nc([C@@H]2C[N@@H+]3CCCC[C@H]3CO2)no1 ZINC000346883146 146159075 /nfs/dbraw/zinc/15/90/75/146159075.db2.gz SCXRTNUGZFKMFQ-FZMZJTMJSA-N 1 2 314.345 2.436 10 30 DEEELO Cc1oc(C#N)cc1-c1nc([C@@H]2C[N@H+]3CCCC[C@H]3CO2)no1 ZINC000346883146 146159079 /nfs/dbraw/zinc/15/90/79/146159079.db2.gz SCXRTNUGZFKMFQ-FZMZJTMJSA-N 1 2 314.345 2.436 10 30 DEEELO COC1(c2ccccc2)C[NH+](C[C@H](O)c2ccc(C#N)cc2)C1 ZINC000375576032 148387583 /nfs/dbraw/zinc/38/75/83/148387583.db2.gz DWLZPPCOHMTLGR-SFHVURJKSA-N 1 2 308.381 2.449 10 30 DEEELO C[C@@H](CNC(=O)C1(c2ccc(C#N)cc2)CC1)Cn1cc[nH+]c1 ZINC000187189808 402487289 /nfs/dbraw/zinc/48/72/89/402487289.db2.gz RQJATLGIRMEOTE-AWEZNQCLSA-N 1 2 308.385 2.239 10 30 DEEELO C=C(C)COc1cc(C[N@@H+]2CCCNC(=O)[C@H]2C)ccc1OC ZINC000189076098 402531118 /nfs/dbraw/zinc/53/11/18/402531118.db2.gz CDYAKXWBCQLMEQ-CQSZACIVSA-N 1 2 318.417 2.361 10 30 DEEELO C=C(C)COc1cc(C[N@H+]2CCCNC(=O)[C@H]2C)ccc1OC ZINC000189076098 402531119 /nfs/dbraw/zinc/53/11/19/402531119.db2.gz CDYAKXWBCQLMEQ-CQSZACIVSA-N 1 2 318.417 2.361 10 30 DEEELO C[C@@H]1COC[C@@H](C)[NH+]1[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000192600759 402739203 /nfs/dbraw/zinc/73/92/03/402739203.db2.gz CJJNGRANJQSGPS-CKEIUWERSA-N 1 2 313.401 2.163 10 30 DEEELO C=CC[N@@H+](Cc1ccc([N+](=O)[O-])cc1C)[C@H]1CCS(=O)(=O)C1 ZINC000183294175 402753870 /nfs/dbraw/zinc/75/38/70/402753870.db2.gz CTBJIMDAENHYCK-HNNXBMFYSA-N 1 2 324.402 2.078 10 30 DEEELO C=CC[N@H+](Cc1ccc([N+](=O)[O-])cc1C)[C@H]1CCS(=O)(=O)C1 ZINC000183294175 402753873 /nfs/dbraw/zinc/75/38/73/402753873.db2.gz CTBJIMDAENHYCK-HNNXBMFYSA-N 1 2 324.402 2.078 10 30 DEEELO CCn1c(C)nnc1C[N@@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000195079165 402830216 /nfs/dbraw/zinc/83/02/16/402830216.db2.gz AZHJACUGQIWOMX-UHFFFAOYSA-N 1 2 324.432 2.190 10 30 DEEELO CCn1c(C)nnc1C[N@H+]1CCCN(c2ccccc2C#N)CC1 ZINC000195079165 402830219 /nfs/dbraw/zinc/83/02/19/402830219.db2.gz AZHJACUGQIWOMX-UHFFFAOYSA-N 1 2 324.432 2.190 10 30 DEEELO C#CCC(CC#C)C(=O)Nc1cccc(C[NH+]2CCN(C)CC2)c1 ZINC000277631988 403239133 /nfs/dbraw/zinc/23/91/33/403239133.db2.gz JKQCLDMCQMXQRU-UHFFFAOYSA-N 1 2 323.440 2.035 10 30 DEEELO C#CCC(CC#C)C(=O)NC[C@H](c1c(F)cccc1F)[NH+](C)C ZINC000277753880 403253155 /nfs/dbraw/zinc/25/31/55/403253155.db2.gz RSTOYYQQOWWORF-MRXNPFEDSA-N 1 2 318.367 2.347 10 30 DEEELO C=C[C@](C)(O)CC(=O)N1CCC[C@@H]1c1[nH+]c2c(n1C)CCCC2 ZINC000286003917 403429230 /nfs/dbraw/zinc/42/92/30/403429230.db2.gz GLTCDARYGYDHBL-QAPCUYQASA-N 1 2 317.433 2.290 10 30 DEEELO FC(F)(F)c1ccc(C#CC[N@@H+]2CCN3CCOC[C@@H]3C2)cc1 ZINC000368832719 403873478 /nfs/dbraw/zinc/87/34/78/403873478.db2.gz GJTWOUNLTHROGV-INIZCTEOSA-N 1 2 324.346 2.073 10 30 DEEELO FC(F)(F)c1ccc(C#CC[N@H+]2CCN3CCOC[C@@H]3C2)cc1 ZINC000368832719 403873484 /nfs/dbraw/zinc/87/34/84/403873484.db2.gz GJTWOUNLTHROGV-INIZCTEOSA-N 1 2 324.346 2.073 10 30 DEEELO CC(C)[C@@H]1C[C@H](NC(=O)N2CCC[C@H]2Cn2cc[nH+]c2)CCO1 ZINC000329136687 404241411 /nfs/dbraw/zinc/24/14/11/404241411.db2.gz HDPYOSCBYDGEDZ-PMPSAXMXSA-N 1 2 320.437 2.465 10 30 DEEELO CC(C)[C@@H]1C[C@H]([NH+]=C([O-])N2CCC[C@H]2Cn2cc[nH+]c2)CCO1 ZINC000329136687 404241413 /nfs/dbraw/zinc/24/14/13/404241413.db2.gz HDPYOSCBYDGEDZ-PMPSAXMXSA-N 1 2 320.437 2.465 10 30 DEEELO O=C(C[N@@H+]1CCC[C@H](C(=O)N2CCCC2)C1)Nc1nccs1 ZINC000329710321 404428411 /nfs/dbraw/zinc/42/84/11/404428411.db2.gz MDJAAVKPWUNOCF-LBPRGKRZSA-N 1 2 322.434 2.066 10 30 DEEELO O=C(C[N@H+]1CCC[C@H](C(=O)N2CCCC2)C1)Nc1nccs1 ZINC000329710321 404428418 /nfs/dbraw/zinc/42/84/18/404428418.db2.gz MDJAAVKPWUNOCF-LBPRGKRZSA-N 1 2 322.434 2.066 10 30 DEEELO C=CC[N@H+](CC(=O)Nc1ccncc1)Cc1ccc(OC)cc1 ZINC000352782303 404618776 /nfs/dbraw/zinc/61/87/76/404618776.db2.gz CQGUYGBEMIJZAB-UHFFFAOYSA-N 1 2 311.385 2.139 10 30 DEEELO C=CC[N@@H+](CC(=O)Nc1ccncc1)Cc1ccc(OC)cc1 ZINC000352782303 404618783 /nfs/dbraw/zinc/61/87/83/404618783.db2.gz CQGUYGBEMIJZAB-UHFFFAOYSA-N 1 2 311.385 2.139 10 30 DEEELO CC(C)c1nnc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)o1 ZINC000450219958 405785584 /nfs/dbraw/zinc/78/55/84/405785584.db2.gz GBERRGKQARQTFE-UHFFFAOYSA-N 1 2 311.389 2.387 10 30 DEEELO C[C@@](C#N)(NC(=O)C[N@@H+]1CC2(CCCC2)OC(C)(C)C1)C1CC1 ZINC000190962666 225098619 /nfs/dbraw/zinc/09/86/19/225098619.db2.gz IDQVHEIQCLZNLE-KRWDZBQOSA-N 1 2 319.449 2.218 10 30 DEEELO C[C@@](C#N)(NC(=O)C[N@H+]1CC2(CCCC2)OC(C)(C)C1)C1CC1 ZINC000190962666 225098624 /nfs/dbraw/zinc/09/86/24/225098624.db2.gz IDQVHEIQCLZNLE-KRWDZBQOSA-N 1 2 319.449 2.218 10 30 DEEELO CCN(CCC#N)C(=O)C[N@@H+]1C[C@@H](c2ccccc2)OC[C@@H]1C ZINC000170762617 279172795 /nfs/dbraw/zinc/17/27/95/279172795.db2.gz XPDAZFITEXFMGB-RDJZCZTQSA-N 1 2 315.417 2.211 10 30 DEEELO CCN(CCC#N)C(=O)C[N@H+]1C[C@@H](c2ccccc2)OC[C@@H]1C ZINC000170762617 279172796 /nfs/dbraw/zinc/17/27/96/279172796.db2.gz XPDAZFITEXFMGB-RDJZCZTQSA-N 1 2 315.417 2.211 10 30 DEEELO C=CCNC(=O)N(Cc1ccccc1)[C@H](C)C[NH+]1CCOCC1 ZINC000076996041 334923701 /nfs/dbraw/zinc/92/37/01/334923701.db2.gz UCLPUVZPLPZNBQ-MRXNPFEDSA-N 1 2 317.433 2.105 10 30 DEEELO C=C(C)CN(CC)C(=O)C[N@@H+]1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)OC ZINC000245917233 341318157 /nfs/dbraw/zinc/31/81/57/341318157.db2.gz SAHOPJPFZKEZDO-XHSDSOJGSA-N 1 2 322.449 2.217 10 30 DEEELO C=C(C)CN(CC)C(=O)C[N@H+]1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)OC ZINC000245917233 341318158 /nfs/dbraw/zinc/31/81/58/341318158.db2.gz SAHOPJPFZKEZDO-XHSDSOJGSA-N 1 2 322.449 2.217 10 30 DEEELO C#CCOc1ccc(F)cc1NC(=O)NCc1[nH+]ccn1CC ZINC000296688462 527112805 /nfs/dbraw/zinc/11/28/05/527112805.db2.gz BZFIRFGCXGLTQN-UHFFFAOYSA-N 1 2 316.336 2.376 10 30 DEEELO CON=Cc1ccc(C(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)cc1 ZINC000255180141 623754391 /nfs/dbraw/zinc/75/43/91/623754391.db2.gz LSVRSMXOTFCDBU-MRXNPFEDSA-N 1 2 312.373 2.168 10 30 DEEELO C#CC[NH2+]Cc1nc(-c2cc(Cl)c(OC)c(OC)c2)no1 ZINC000092481354 185321420 /nfs/dbraw/zinc/32/14/20/185321420.db2.gz PRYRUXBOCSVGCY-UHFFFAOYSA-N 1 2 307.737 2.130 10 30 DEEELO N#Cc1ccsc1NC(=O)C[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000128530541 283227932 /nfs/dbraw/zinc/22/79/32/283227932.db2.gz HKJZKAXEIKUWFD-CJNGLKHVSA-N 1 2 319.430 2.185 10 30 DEEELO N#Cc1ccsc1NC(=O)C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000128530541 283227933 /nfs/dbraw/zinc/22/79/33/283227933.db2.gz HKJZKAXEIKUWFD-CJNGLKHVSA-N 1 2 319.430 2.185 10 30 DEEELO C=CCOc1ccccc1C[N@H+]1CCOC[C@H]1CC(=O)OC ZINC000589208387 357455213 /nfs/dbraw/zinc/45/52/13/357455213.db2.gz FOCFTHXBAAGYAL-OAHLLOKOSA-N 1 2 305.374 2.015 10 30 DEEELO C=CCOc1ccccc1C[N@@H+]1CCOC[C@H]1CC(=O)OC ZINC000589208387 357455218 /nfs/dbraw/zinc/45/52/18/357455218.db2.gz FOCFTHXBAAGYAL-OAHLLOKOSA-N 1 2 305.374 2.015 10 30 DEEELO C=CC[N@@H+](Cc1ccc(C)c(C#N)c1)[C@H]1CCS(=O)(=O)C1 ZINC000599325176 359462864 /nfs/dbraw/zinc/46/28/64/359462864.db2.gz ATFXHRFLVLMWAN-INIZCTEOSA-N 1 2 304.415 2.042 10 30 DEEELO C=CC[N@H+](Cc1ccc(C)c(C#N)c1)[C@H]1CCS(=O)(=O)C1 ZINC000599325176 359462866 /nfs/dbraw/zinc/46/28/66/359462866.db2.gz ATFXHRFLVLMWAN-INIZCTEOSA-N 1 2 304.415 2.042 10 30 DEEELO C=C[C@@H]1OCC[C@H]1C[NH2+][C@H](C(=O)OC)c1cccc(OC)c1 ZINC000601930482 360195669 /nfs/dbraw/zinc/19/56/69/360195669.db2.gz WIIVVYNVZFYPFH-BPUTZDHNSA-N 1 2 305.374 2.090 10 30 DEEELO Cc1[nH+]c2cc(F)c(F)cc2n1CC(=O)N[C@H](C#N)C1CC1 ZINC000619435727 363793607 /nfs/dbraw/zinc/79/36/07/363793607.db2.gz CGLOWXKWIQCWPP-CYBMUJFWSA-N 1 2 304.300 2.041 10 30 DEEELO C=CC[C@H]1CCN(C(=O)N[C@@H]2CCN(c3cccc[nH+]3)C2)C1 ZINC000623800491 365177424 /nfs/dbraw/zinc/17/74/24/365177424.db2.gz LZHBSYWLKVZMJC-LSDHHAIUSA-N 1 2 300.406 2.268 10 30 DEEELO C=C1CC(C)(C(=O)NCc2ccccc2C[NH+]2CCOCC2)C1 ZINC000630539954 367714802 /nfs/dbraw/zinc/71/48/02/367714802.db2.gz PVFYPFLBGTWGOQ-UHFFFAOYSA-N 1 2 314.429 2.491 10 30 DEEELO C=C(Br)C[N@H+]1CCCN(c2ccc(C)nn2)CC1 ZINC000105909379 194165839 /nfs/dbraw/zinc/16/58/39/194165839.db2.gz SCSIGTCBKVXZJA-UHFFFAOYSA-N 1 2 311.227 2.206 10 30 DEEELO C=C(Br)C[N@@H+]1CCCN(c2ccc(C)nn2)CC1 ZINC000105909379 194165841 /nfs/dbraw/zinc/16/58/41/194165841.db2.gz SCSIGTCBKVXZJA-UHFFFAOYSA-N 1 2 311.227 2.206 10 30 DEEELO C=CC[NH+](CC=C)CC(=O)Nc1ccc(C(=O)NCC)cc1 ZINC000066215841 184397341 /nfs/dbraw/zinc/39/73/41/184397341.db2.gz JQGJBYKKUJIWFJ-UHFFFAOYSA-N 1 2 301.390 2.049 10 30 DEEELO Clc1cccc(C#CC[NH+]2CCN(c3cccnn3)CC2)c1 ZINC000158033077 197238163 /nfs/dbraw/zinc/23/81/63/197238163.db2.gz YFKAWQPLPLBTME-UHFFFAOYSA-N 1 2 312.804 2.304 10 30 DEEELO Cn1cc(C[N@@H+]2CCCN(Cc3ccc(C#N)s3)CC2)cn1 ZINC000121588189 195311181 /nfs/dbraw/zinc/31/11/81/195311181.db2.gz YOZHKWZNAMYNIT-UHFFFAOYSA-N 1 2 315.446 2.061 10 30 DEEELO Cn1cc(C[N@H+]2CCCN(Cc3ccc(C#N)s3)CC2)cn1 ZINC000121588189 195311184 /nfs/dbraw/zinc/31/11/84/195311184.db2.gz YOZHKWZNAMYNIT-UHFFFAOYSA-N 1 2 315.446 2.061 10 30 DEEELO Cn1cc[nH+]c1[C@H]1CCN(C(=O)C2(c3ccc(C#N)cc3)CC2)C1 ZINC000372502071 133356269 /nfs/dbraw/zinc/35/62/69/133356269.db2.gz JAZXEEFVTRJKTR-HNNXBMFYSA-N 1 2 320.396 2.339 10 30 DEEELO N#Cc1ccsc1NC(=O)C[N@@H+]1CC[C@H]2OCCC[C@H]2C1 ZINC000246445748 145102765 /nfs/dbraw/zinc/10/27/65/145102765.db2.gz BOZUNDFPXMHDCD-QWHCGFSZSA-N 1 2 305.403 2.059 10 30 DEEELO N#Cc1ccsc1NC(=O)C[N@H+]1CC[C@H]2OCCC[C@H]2C1 ZINC000246445748 145102767 /nfs/dbraw/zinc/10/27/67/145102767.db2.gz BOZUNDFPXMHDCD-QWHCGFSZSA-N 1 2 305.403 2.059 10 30 DEEELO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@@H+]1Cc1cc(C#N)ccc1OC ZINC000248870086 145171482 /nfs/dbraw/zinc/17/14/82/145171482.db2.gz UREDLTNGQQMIEW-UNEWFSDZSA-N 1 2 314.385 2.340 10 30 DEEELO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@H+]1Cc1cc(C#N)ccc1OC ZINC000248870086 145171484 /nfs/dbraw/zinc/17/14/84/145171484.db2.gz UREDLTNGQQMIEW-UNEWFSDZSA-N 1 2 314.385 2.340 10 30 DEEELO Cc1oc(C#N)cc1-c1nc([C@@H]2C[N@@H+]3CCCC[C@@H]3CO2)no1 ZINC000346883149 146158698 /nfs/dbraw/zinc/15/86/98/146158698.db2.gz SCXRTNUGZFKMFQ-RISCZKNCSA-N 1 2 314.345 2.436 10 30 DEEELO Cc1oc(C#N)cc1-c1nc([C@@H]2C[N@H+]3CCCC[C@@H]3CO2)no1 ZINC000346883149 146158700 /nfs/dbraw/zinc/15/87/00/146158700.db2.gz SCXRTNUGZFKMFQ-RISCZKNCSA-N 1 2 314.345 2.436 10 30 DEEELO Cc1[nH+]c[nH]c1CNC(=O)[C@H](Oc1ccccc1C#N)C(C)C ZINC000359508594 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YVUDGEBPLUMSGL-SFHVURJKSA-N 1 2 319.401 2.405 10 30 DEEELO C=CCOc1cccc(C[N@@H+]2CCC[C@]2(COC)C(=O)OC)c1 ZINC000597223010 358859845 /nfs/dbraw/zinc/85/98/45/358859845.db2.gz YVUDGEBPLUMSGL-SFHVURJKSA-N 1 2 319.401 2.405 10 30 DEEELO C[C@@H]1C[N@H+](Cc2ccc(Cl)cc2C#N)C[C@@H]1N1CCOCC1 ZINC000187140815 200067407 /nfs/dbraw/zinc/06/74/07/200067407.db2.gz KCBVNFXHSPHIQF-DYVFJYSZSA-N 1 2 319.836 2.364 10 30 DEEELO C[C@@H]1C[N@@H+](Cc2ccc(Cl)cc2C#N)C[C@@H]1N1CCOCC1 ZINC000187140815 200067409 /nfs/dbraw/zinc/06/74/09/200067409.db2.gz KCBVNFXHSPHIQF-DYVFJYSZSA-N 1 2 319.836 2.364 10 30 DEEELO N#Cc1cc(C(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)ccn1 ZINC000195045716 201332402 /nfs/dbraw/zinc/33/24/02/201332402.db2.gz RICJIFKHUFIJFK-UHFFFAOYSA-N 1 2 322.368 2.038 10 30 DEEELO C=C[C@H](C(=O)OC)[NH+]1CCC(CN2CCc3ccccc32)CC1 ZINC000619717921 363863473 /nfs/dbraw/zinc/86/34/73/363863473.db2.gz ZLRLNOIOWJCOTA-QGZVFWFLSA-N 1 2 314.429 2.489 10 30 DEEELO C=CC[C@H]1CCN(C(=O)N[C@H]2CCN(c3cccc[nH+]3)C2)C1 ZINC000623800489 365177634 /nfs/dbraw/zinc/17/76/34/365177634.db2.gz LZHBSYWLKVZMJC-GJZGRUSLSA-N 1 2 300.406 2.268 10 30 DEEELO C=C1CC(C)(C(=O)N2CC[NH+](Cc3cccc(O)c3)CC2)C1 ZINC000631639688 368322203 /nfs/dbraw/zinc/32/22/03/368322203.db2.gz RNIRFQWVSSMRBL-UHFFFAOYSA-N 1 2 300.402 2.393 10 30 DEEELO C[NH2+][C@]1(C#N)CCC[C@H]1CCSc1ncnc2[nH]cnc21 ZINC000093581083 193269765 /nfs/dbraw/zinc/26/97/65/193269765.db2.gz KRIMMLZOSCPCDB-HZMBPMFUSA-N 1 2 302.407 2.117 10 30 DEEELO C[NH2+][C@]1(C#N)CCC[C@H]1CCSc1nnc2ccccn21 ZINC000093581289 193270015 /nfs/dbraw/zinc/27/00/15/193270015.db2.gz XUGFSABAQKNMIO-WFASDCNBSA-N 1 2 301.419 2.493 10 30 DEEELO Cc1cnn(C[C@@H]2C[N@H+](CC#Cc3ccc(F)cc3)CCO2)c1 ZINC000159988007 197379195 /nfs/dbraw/zinc/37/91/95/197379195.db2.gz HRYRQTKKTRAFEO-SFHVURJKSA-N 1 2 313.376 2.083 10 30 DEEELO Cc1cnn(C[C@@H]2C[N@@H+](CC#Cc3ccc(F)cc3)CCO2)c1 ZINC000159988007 197379196 /nfs/dbraw/zinc/37/91/96/197379196.db2.gz HRYRQTKKTRAFEO-SFHVURJKSA-N 1 2 313.376 2.083 10 30 DEEELO Cc1ccc(S(=O)(=O)Nc2ccc(C)c(C#CC[NH3+])c2)s1 ZINC000109436233 194262679 /nfs/dbraw/zinc/26/26/79/194262679.db2.gz SNMJRCBBZRGGES-UHFFFAOYSA-N 1 2 320.439 2.476 10 30 DEEELO C[C@@H](C#N)N1CC[NH+](Cc2ccccc2Br)CC1 ZINC000109452440 194264524 /nfs/dbraw/zinc/26/45/24/194264524.db2.gz IUZHWDSGAVATEL-LBPRGKRZSA-N 1 2 308.223 2.479 10 30 DEEELO CCC[NH2+][C@H](C#N)CCSc1ccc(S(C)(=O)=O)cc1 ZINC000063131765 184272234 /nfs/dbraw/zinc/27/22/34/184272234.db2.gz UTFBUELYQHTZAY-LBPRGKRZSA-N 1 2 312.460 2.464 10 30 DEEELO COc1ncnc2c1C[N@H+](CCCOc1cccc(C#N)c1)CC2 ZINC000155959445 197077646 /nfs/dbraw/zinc/07/76/46/197077646.db2.gz NUMILHMUGZXGFX-UHFFFAOYSA-N 1 2 324.384 2.184 10 30 DEEELO COc1ncnc2c1C[N@@H+](CCCOc1cccc(C#N)c1)CC2 ZINC000155959445 197077648 /nfs/dbraw/zinc/07/76/48/197077648.db2.gz NUMILHMUGZXGFX-UHFFFAOYSA-N 1 2 324.384 2.184 10 30 DEEELO Cc1ncc(C[NH+]2CCN(Cc3ccc(C#N)o3)CC2)s1 ZINC000120436246 195166580 /nfs/dbraw/zinc/16/65/80/195166580.db2.gz RMOZSYFWXHOULB-UHFFFAOYSA-N 1 2 302.403 2.234 10 30 DEEELO Cn1cc(C[N@@H+]2CCCN(Cc3cc(C#N)cs3)CC2)cn1 ZINC000121595760 195313325 /nfs/dbraw/zinc/31/33/25/195313325.db2.gz PGJCBPUDYSJSDZ-UHFFFAOYSA-N 1 2 315.446 2.061 10 30 DEEELO Cn1cc(C[N@H+]2CCCN(Cc3cc(C#N)cs3)CC2)cn1 ZINC000121595760 195313328 /nfs/dbraw/zinc/31/33/28/195313328.db2.gz PGJCBPUDYSJSDZ-UHFFFAOYSA-N 1 2 315.446 2.061 10 30 DEEELO N#Cc1ccc(NC(=O)C[N@@H+]2CCCC[C@H]2c2cn[nH]c2)cc1 ZINC000114482225 401801914 /nfs/dbraw/zinc/80/19/14/401801914.db2.gz KJTYBTGFEHFNTC-INIZCTEOSA-N 1 2 309.373 2.447 10 30 DEEELO N#Cc1ccc(NC(=O)C[N@H+]2CCCC[C@H]2c2cn[nH]c2)cc1 ZINC000114482225 401801915 /nfs/dbraw/zinc/80/19/15/401801915.db2.gz KJTYBTGFEHFNTC-INIZCTEOSA-N 1 2 309.373 2.447 10 30 DEEELO C=C[C@@H](CC(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1)c1ccccc1 ZINC000134813116 401915747 /nfs/dbraw/zinc/91/57/47/401915747.db2.gz ULJJGBUYGMDPKB-YJBOKZPZSA-N 1 2 314.429 2.326 10 30 DEEELO C=C[C@@H](CC(=O)NC[C@H]1C[N@H+](C2CC2)CCO1)c1ccccc1 ZINC000134813116 401915750 /nfs/dbraw/zinc/91/57/50/401915750.db2.gz ULJJGBUYGMDPKB-YJBOKZPZSA-N 1 2 314.429 2.326 10 30 DEEELO C=CCn1c(C)cc(C(=O)C[N@H+]2CCC[C@@H](C(=O)OC)C2)c1C ZINC000103481634 402191081 /nfs/dbraw/zinc/19/10/81/402191081.db2.gz MBKRVABQXCVBMV-OAHLLOKOSA-N 1 2 318.417 2.359 10 30 DEEELO C=CCn1c(C)cc(C(=O)C[N@@H+]2CCC[C@@H](C(=O)OC)C2)c1C ZINC000103481634 402191085 /nfs/dbraw/zinc/19/10/85/402191085.db2.gz MBKRVABQXCVBMV-OAHLLOKOSA-N 1 2 318.417 2.359 10 30 DEEELO C[C@H]1CN(CC#Cc2ccc(Cl)cc2)C[C@@H]1[NH+]1CCOCC1 ZINC000177243287 402385352 /nfs/dbraw/zinc/38/53/52/402385352.db2.gz CKXFKFOHVATOON-YJBOKZPZSA-N 1 2 318.848 2.344 10 30 DEEELO CCN(C[C@H](C)C#N)C(=O)C[N@H+](C)Cc1ccc(Cl)nc1 ZINC000177633542 402422160 /nfs/dbraw/zinc/42/21/60/402422160.db2.gz XMJSFUQMMBDWSC-GFCCVEGCSA-N 1 2 308.813 2.175 10 30 DEEELO CCN(C[C@H](C)C#N)C(=O)C[N@@H+](C)Cc1ccc(Cl)nc1 ZINC000177633542 402422162 /nfs/dbraw/zinc/42/21/62/402422162.db2.gz XMJSFUQMMBDWSC-GFCCVEGCSA-N 1 2 308.813 2.175 10 30 DEEELO N#Cc1ccc(CCC(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)cc1 ZINC000177800397 402437590 /nfs/dbraw/zinc/43/75/90/402437590.db2.gz ATBXDNUZKAIISX-QGZVFWFLSA-N 1 2 308.385 2.379 10 30 DEEELO CO[C@@H]1C[N@H+](CC(=O)Nc2oc(C)c(C)c2C#N)CC[C@@H]1C ZINC000189259920 402532870 /nfs/dbraw/zinc/53/28/70/402532870.db2.gz FOKTXKHFIWLMCX-IINYFYTJSA-N 1 2 305.378 2.063 10 30 DEEELO CO[C@@H]1C[N@@H+](CC(=O)Nc2oc(C)c(C)c2C#N)CC[C@@H]1C ZINC000189259920 402532873 /nfs/dbraw/zinc/53/28/73/402532873.db2.gz FOKTXKHFIWLMCX-IINYFYTJSA-N 1 2 305.378 2.063 10 30 DEEELO N#Cc1ccsc1NC(=O)C[N@@H+]1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000247945325 402578490 /nfs/dbraw/zinc/57/84/90/402578490.db2.gz HKJZKAXEIKUWFD-BBRMVZONSA-N 1 2 319.430 2.185 10 30 DEEELO N#Cc1ccsc1NC(=O)C[N@H+]1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000247945325 402578491 /nfs/dbraw/zinc/57/84/91/402578491.db2.gz HKJZKAXEIKUWFD-BBRMVZONSA-N 1 2 319.430 2.185 10 30 DEEELO C[C@@H](NC(=O)C1(C#N)CCOCC1)c1cccc(-n2cc[nH+]c2)c1 ZINC000173921216 402719677 /nfs/dbraw/zinc/71/96/77/402719677.db2.gz MASFLAWUCYYUOV-CQSZACIVSA-N 1 2 324.384 2.370 10 30 DEEELO C#CCC(CC#C)C(=O)Nc1cc(C[NH+]2CCOCC2)ccc1C ZINC000277837225 403262663 /nfs/dbraw/zinc/26/26/63/403262663.db2.gz XVIPMXZXURBUKB-UHFFFAOYSA-N 1 2 324.424 2.429 10 30 DEEELO C[C@H](NC(=O)[C@@H]1COCC[N@@H+]1CC1CCC1)[C@H]1CCCCO1 ZINC000329408183 404328221 /nfs/dbraw/zinc/32/82/21/404328221.db2.gz ZTTRZYDUDAVHFS-CWRNSKLLSA-N 1 2 310.438 2.401 10 30 DEEELO C[C@H](NC(=O)[C@@H]1COCC[N@H+]1CC1CCC1)[C@H]1CCCCO1 ZINC000329408183 404328226 /nfs/dbraw/zinc/32/82/26/404328226.db2.gz ZTTRZYDUDAVHFS-CWRNSKLLSA-N 1 2 310.438 2.401 10 30 DEEELO CC(C)c1scnc1NC(=O)N1CC[C@@H]2OCC[N@H+](C)[C@H]2C1 ZINC000329546305 404371711 /nfs/dbraw/zinc/37/17/11/404371711.db2.gz ICDQHIGKPGGWKE-RYUDHWBXSA-N 1 2 324.450 2.217 10 30 DEEELO CC(C)c1scnc1NC(=O)N1CC[C@@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000329546305 404371714 /nfs/dbraw/zinc/37/17/14/404371714.db2.gz ICDQHIGKPGGWKE-RYUDHWBXSA-N 1 2 324.450 2.217 10 30 DEEELO C=C(C)CN(CC)C(=O)C[N@@H+]1CCCC[C@@H]1c1ccnn1C ZINC000366865388 404860809 /nfs/dbraw/zinc/86/08/09/404860809.db2.gz CGIRMDQGYAEJRP-MRXNPFEDSA-N 1 2 304.438 2.372 10 30 DEEELO C=C(C)CN(CC)C(=O)C[N@H+]1CCCC[C@@H]1c1ccnn1C ZINC000366865388 404860811 /nfs/dbraw/zinc/86/08/11/404860811.db2.gz CGIRMDQGYAEJRP-MRXNPFEDSA-N 1 2 304.438 2.372 10 30 DEEELO Cc1oc(C#N)cc1C(=O)N1CC[NH2+][C@@H](c2cccc(F)c2)C1 ZINC000367091376 404927531 /nfs/dbraw/zinc/92/75/31/404927531.db2.gz JLMJEYZDEQHYOG-MRXNPFEDSA-N 1 2 313.332 2.386 10 30 DEEELO N#Cc1ccccc1C[N@H+]1CCOC[C@@H]1[C@H]1CCCC[C@H]1O ZINC000408036559 405095275 /nfs/dbraw/zinc/09/52/75/405095275.db2.gz UUSJIMOGQQFSSA-KZNAEPCWSA-N 1 2 300.402 2.310 10 30 DEEELO N#Cc1ccccc1C[N@@H+]1CCOC[C@@H]1[C@H]1CCCC[C@H]1O ZINC000408036559 405095280 /nfs/dbraw/zinc/09/52/80/405095280.db2.gz UUSJIMOGQQFSSA-KZNAEPCWSA-N 1 2 300.402 2.310 10 30 DEEELO C=CCC[C@H]([NH2+]Cc1ccc(-n2cncn2)cc1)C(=O)OCC ZINC000449660717 405668636 /nfs/dbraw/zinc/66/86/36/405668636.db2.gz YJXRSQGXXFHOEK-INIZCTEOSA-N 1 2 314.389 2.255 10 30 DEEELO C=C[C@@H]1OCC[C@H]1CNC(=O)Cn1c(CC)[nH+]c2ccccc21 ZINC000566557337 406089612 /nfs/dbraw/zinc/08/96/12/406089612.db2.gz WTUHUCGEJHVPIR-BBRMVZONSA-N 1 2 313.401 2.306 10 30 DEEELO CC#CCCNC(=O)N1CC[NH+](Cc2cc3ccccc3[nH]2)CC1 ZINC000637058903 406164574 /nfs/dbraw/zinc/16/45/74/406164574.db2.gz RRKKXMFXKKPBKG-UHFFFAOYSA-N 1 2 324.428 2.409 10 30 DEEELO C=CCCC(C)(C)CNC(=O)C(=O)Nc1c[nH+]ccc1OC ZINC000635260445 406479175 /nfs/dbraw/zinc/47/91/75/406479175.db2.gz JWMYHRULQYNORA-UHFFFAOYSA-N 1 2 305.378 2.137 10 30 DEEELO O=C(NCc1ccco1)[C@@H]1CCC[N@@H+]1CC#Cc1ccccc1 ZINC000192023949 225124672 /nfs/dbraw/zinc/12/46/72/225124672.db2.gz BXBFJBWASJZWCK-SFHVURJKSA-N 1 2 308.381 2.412 10 30 DEEELO O=C(NCc1ccco1)[C@@H]1CCC[N@H+]1CC#Cc1ccccc1 ZINC000192023949 225124681 /nfs/dbraw/zinc/12/46/81/225124681.db2.gz BXBFJBWASJZWCK-SFHVURJKSA-N 1 2 308.381 2.412 10 30 DEEELO C=C(C)CN(Cc1cnn(C(C)C)c1)c1nc(C)[nH+]c(N)n1 ZINC000631277546 422653538 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N#CC1(NC(=O)C[N@H+]2CCCC[C@H]2c2cn[nH]c2)CCCCC1 ZINC000114483677 401801751 /nfs/dbraw/zinc/80/17/51/401801751.db2.gz YPSBYYGSZUCVTG-HNNXBMFYSA-N 1 2 315.421 2.279 10 30 DEEELO C=C(C)CN(CC)C(=O)C[S@@](=O)Cc1[nH+]ccn1C(C)C ZINC000176880130 402345044 /nfs/dbraw/zinc/34/50/44/402345044.db2.gz OEVWKVCFCZYQTQ-NRFANRHFSA-N 1 2 311.451 2.137 10 30 DEEELO C=CCNC(=O)C[N@@H+]1[C@H](C(=O)OC(C)(C)C)C[C@H]2CCCC[C@@H]21 ZINC000185945476 402391997 /nfs/dbraw/zinc/39/19/97/402391997.db2.gz VKBIBOWVSBYINZ-ILXRZTDVSA-N 1 2 322.449 2.263 10 30 DEEELO C=CCNC(=O)C[N@H+]1[C@H](C(=O)OC(C)(C)C)C[C@H]2CCCC[C@@H]21 ZINC000185945476 402392000 /nfs/dbraw/zinc/39/20/00/402392000.db2.gz VKBIBOWVSBYINZ-ILXRZTDVSA-N 1 2 322.449 2.263 10 30 DEEELO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@@H+]1Cc1cc(C#N)ccc1F ZINC000191226367 402652560 /nfs/dbraw/zinc/65/25/60/402652560.db2.gz GJHBKGCFQSHLOO-XPKDYRNWSA-N 1 2 302.349 2.471 10 30 DEEELO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@H+]1Cc1cc(C#N)ccc1F ZINC000191226367 402652561 /nfs/dbraw/zinc/65/25/61/402652561.db2.gz GJHBKGCFQSHLOO-XPKDYRNWSA-N 1 2 302.349 2.471 10 30 DEEELO Cn1c2c([nH+]c1[C@@H]1CCCN1c1cnc(C#N)cn1)CCCC2 ZINC000275499425 403103425 /nfs/dbraw/zinc/10/34/25/403103425.db2.gz CHDNXYSZZKOKHQ-HNNXBMFYSA-N 1 2 308.389 2.302 10 30 DEEELO C#CC[C@@H](Cc1ccccc1)NC(=O)NCCCn1cc[nH+]c1 ZINC000285039015 403277481 /nfs/dbraw/zinc/27/74/81/403277481.db2.gz KJCNWLIFBVKTFH-KRWDZBQOSA-N 1 2 310.401 2.207 10 30 DEEELO Cn1c[nH+]cc1[C@@H]1C[C@@H](NC(=O)NC(C2CC2)C2CC2)CCO1 ZINC000328624753 404117857 /nfs/dbraw/zinc/11/78/57/404117857.db2.gz KEBSAIQSDHPTMM-ZFWWWQNUSA-N 1 2 318.421 2.332 10 30 DEEELO Cc1cn2c([nH+]1)[C@H](CNC(=O)NC[C@@]1(C)CCCO1)CCC2 ZINC000328639999 404122985 /nfs/dbraw/zinc/12/29/85/404122985.db2.gz CHKZFMSOQNQEOS-XJKSGUPXSA-N 1 2 306.410 2.142 10 30 DEEELO CC[C@@H]1CN(C(=O)NC[C@@H]2CCCn3cc(C)[nH+]c32)C[C@H](C)O1 ZINC000328651477 404125180 /nfs/dbraw/zinc/12/51/80/404125180.db2.gz JVFFVYPMLKKORW-SOUVJXGZSA-N 1 2 320.437 2.482 10 30 DEEELO C[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C(=O)NC[C@@H]1CC[C@H](O)C1 ZINC000328945402 404178865 /nfs/dbraw/zinc/17/88/65/404178865.db2.gz AXMUOJUUSXBFCV-APIJFGDWSA-N 1 2 303.406 2.271 10 30 DEEELO C=CCOc1ccccc1C[N@@H+](CCO)Cc1ccnn1CC ZINC000355556959 404349255 /nfs/dbraw/zinc/34/92/55/404349255.db2.gz BTSUCAKZVHBBIL-UHFFFAOYSA-N 1 2 315.417 2.462 10 30 DEEELO C=CCOc1ccccc1C[N@H+](CCO)Cc1ccnn1CC ZINC000355556959 404349259 /nfs/dbraw/zinc/34/92/59/404349259.db2.gz BTSUCAKZVHBBIL-UHFFFAOYSA-N 1 2 315.417 2.462 10 30 DEEELO C=CCOc1ccc(C[N@H+](CC)Cc2cn(C)nn2)cc1OC ZINC000359311355 404789894 /nfs/dbraw/zinc/78/98/94/404789894.db2.gz SZIQSZDHVRYRQV-UHFFFAOYSA-N 1 2 316.405 2.411 10 30 DEEELO C=CCOc1ccc(C[N@@H+](CC)Cc2cn(C)nn2)cc1OC ZINC000359311355 404789897 /nfs/dbraw/zinc/78/98/97/404789897.db2.gz SZIQSZDHVRYRQV-UHFFFAOYSA-N 1 2 316.405 2.411 10 30 DEEELO C=C[C@@H]1OCC[C@H]1C[NH2+][C@@H](Cc1ccc(C)cc1)C(=O)OC ZINC000424142351 405019806 /nfs/dbraw/zinc/01/98/06/405019806.db2.gz PNKSXIMHPCNJCX-ULQDDVLXSA-N 1 2 303.402 2.260 10 30 DEEELO N#Cc1ccc(C[N@H+]2CCOC[C@@H]2[C@@H]2CCCC[C@H]2O)cc1F ZINC000408046660 405097384 /nfs/dbraw/zinc/09/73/84/405097384.db2.gz XSMLUMHAHZGVKL-CGTJXYLNSA-N 1 2 318.392 2.449 10 30 DEEELO N#Cc1ccc(C[N@@H+]2CCOC[C@@H]2[C@@H]2CCCC[C@H]2O)cc1F ZINC000408046660 405097388 /nfs/dbraw/zinc/09/73/88/405097388.db2.gz XSMLUMHAHZGVKL-CGTJXYLNSA-N 1 2 318.392 2.449 10 30 DEEELO C=CCn1cc(C[NH2+][C@H]2CCc3cc(F)c(OC)cc32)nn1 ZINC000424293010 405060099 /nfs/dbraw/zinc/06/00/99/405060099.db2.gz HVYVZPZNTKBYTJ-HNNXBMFYSA-N 1 2 302.353 2.389 10 30 DEEELO Cc1cc(N[C@H]2CC(=O)N(Cc3ccccc3)[C@H]2C)c(C#N)c[nH+]1 ZINC000425255453 405264250 /nfs/dbraw/zinc/26/42/50/405264250.db2.gz GCLJGHZOPOTYCG-YOEHRIQHSA-N 1 2 320.396 2.285 10 30 DEEELO C=CC[NH+](CC=C)Cc1ccc(S(=O)(=O)N(C)C)s1 ZINC000425407761 405285705 /nfs/dbraw/zinc/28/57/05/405285705.db2.gz QADPCIAAIZRIJN-UHFFFAOYSA-N 1 2 300.449 2.172 10 30 DEEELO Cc1[nH+]c2ccccc2n1CCCNC(=O)c1ccc(C#N)n1C ZINC000448696091 405437886 /nfs/dbraw/zinc/43/78/86/405437886.db2.gz DNWJWGKMIOSCOY-UHFFFAOYSA-N 1 2 321.384 2.375 10 30 DEEELO C=CCC[C@@H](NCc1c[nH+]c2ccc(C#N)cn12)C(=O)OCC ZINC000449659140 405668726 /nfs/dbraw/zinc/66/87/26/405668726.db2.gz VCGXZGMBJGHCEB-OAHLLOKOSA-N 1 2 312.373 2.193 10 30 DEEELO C=CCN(C(=O)C[C@@H](n1cc[nH+]c1)C(F)(F)F)[C@@H](C)COC ZINC000636161540 405784110 /nfs/dbraw/zinc/78/41/10/405784110.db2.gz WKXOOTABAIANJY-NWDGAFQWSA-N 1 2 319.327 2.426 10 30 DEEELO C=C[C@H]1CCCC[N@@H+]1CCS(=O)(=O)c1cccc(C#N)c1 ZINC000489512070 406414183 /nfs/dbraw/zinc/41/41/83/406414183.db2.gz NWHAMSVHMFARDA-HNNXBMFYSA-N 1 2 304.415 2.372 10 30 DEEELO C=C[C@H]1CCCC[N@H+]1CCS(=O)(=O)c1cccc(C#N)c1 ZINC000489512070 406414188 /nfs/dbraw/zinc/41/41/88/406414188.db2.gz NWHAMSVHMFARDA-HNNXBMFYSA-N 1 2 304.415 2.372 10 30 DEEELO N#Cc1cc(Br)ccc1Nc1cc(N)[nH+]c(N)n1 ZINC000133037720 196306992 /nfs/dbraw/zinc/30/69/92/196306992.db2.gz ROKIYLYMJJVTGX-UHFFFAOYSA-N 1 2 305.139 2.019 10 30 DEEELO C=C[C@H](CC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1)c1ccccc1 ZINC000136088512 196519754 /nfs/dbraw/zinc/51/97/54/196519754.db2.gz LLBCTBLPAIRSSH-SJLPKXTDSA-N 1 2 314.429 2.279 10 30 DEEELO O=C(C[C@H]1C=CCC1)NCC[NH+]1CCN(C(=O)C2CCC2)CC1 ZINC000328950884 225817174 /nfs/dbraw/zinc/81/71/74/225817174.db2.gz XCAGZNSPRFFIIF-HNNXBMFYSA-N 1 2 319.449 2.244 10 30 DEEELO N#Cc1cccc(CNC(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)c1 ZINC000177391055 268252778 /nfs/dbraw/zinc/25/27/78/268252778.db2.gz DWJCDDCMQXDZLV-MRXNPFEDSA-N 1 2 309.373 2.129 10 30 DEEELO C=CCN1CC[C@@H]([NH+]2CC(c3nc4ccccc4s3)C2)C1=O ZINC000337175876 526475796 /nfs/dbraw/zinc/47/57/96/526475796.db2.gz ILTNSMFCJQEPSA-CQSZACIVSA-N 1 2 313.426 2.482 10 30 DEEELO C#CCCCC(=O)N(C)C[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000192151089 526677226 /nfs/dbraw/zinc/67/72/26/526677226.db2.gz AQNVJVIRUGRHLZ-OAHLLOKOSA-N 1 2 320.458 2.383 10 30 DEEELO C#CC[NH+](CC#C)[C@H](C)C(=O)Nc1ccc(N2CCCC2)cc1 ZINC000299221332 526848113 /nfs/dbraw/zinc/84/81/13/526848113.db2.gz INZOAGOWFIOYNQ-MRXNPFEDSA-N 1 2 309.413 2.182 10 30 DEEELO C=C[C@@H]1OCC[C@H]1C[NH2+][C@H](Cc1ccc(C)cc1)C(=O)OC ZINC000424142350 527499068 /nfs/dbraw/zinc/49/90/68/527499068.db2.gz PNKSXIMHPCNJCX-BBWFWOEESA-N 1 2 303.402 2.260 10 30 DEEELO C=CC[N@@H+](C/C=C\c1ccccc1OC)[C@H]1CCS(=O)(=O)C1 ZINC000255868477 527580357 /nfs/dbraw/zinc/58/03/57/527580357.db2.gz BDJMBVUWESJLBY-IOBAAEILSA-N 1 2 321.442 2.384 10 30 DEEELO C=CC[N@H+](C/C=C\c1ccccc1OC)[C@H]1CCS(=O)(=O)C1 ZINC000255868477 527580365 /nfs/dbraw/zinc/58/03/65/527580365.db2.gz BDJMBVUWESJLBY-IOBAAEILSA-N 1 2 321.442 2.384 10 30 DEEELO CC(=O)N1CCC[N@H+](Cc2cc(Cl)ccc2OCC#N)CC1 ZINC000735306107 633500171 /nfs/dbraw/zinc/50/01/71/633500171.db2.gz ILTHPGJUPKISOE-UHFFFAOYSA-N 1 2 321.808 2.297 10 30 DEEELO CC(=O)N1CCC[N@@H+](Cc2cc(Cl)ccc2OCC#N)CC1 ZINC000735306107 633500172 /nfs/dbraw/zinc/50/01/72/633500172.db2.gz ILTHPGJUPKISOE-UHFFFAOYSA-N 1 2 321.808 2.297 10 30 DEEELO C#CCOc1ccc(C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)cc1 ZINC000741681777 638002346 /nfs/dbraw/zinc/00/23/46/638002346.db2.gz FLLRUOZMLAWUSI-UHFFFAOYSA-N 1 2 309.369 2.442 10 30 DEEELO C#CC[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCn2c[nH+]cc2C1 ZINC000804452683 645773129 /nfs/dbraw/zinc/77/31/29/645773129.db2.gz KZGJVHOYZYHDOB-IRXDYDNUSA-N 1 2 307.397 2.196 10 30 DEEELO C=CCOc1ccc(CNC(=O)[C@H]2CCc3[nH+]c[nH]c3C2)cc1 ZINC000614680594 362436301 /nfs/dbraw/zinc/43/63/01/362436301.db2.gz WUSLLMNINNBXJK-AWEZNQCLSA-N 1 2 311.385 2.396 10 30 DEEELO C=CCOc1ccc(CNC(=O)[C@H]2CCc3[nH]c[nH+]c3C2)cc1 ZINC000614680594 362436306 /nfs/dbraw/zinc/43/63/06/362436306.db2.gz WUSLLMNINNBXJK-AWEZNQCLSA-N 1 2 311.385 2.396 10 30 DEEELO C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)Cn1cc[nH+]c1 ZINC000081301618 355418292 /nfs/dbraw/zinc/41/82/92/355418292.db2.gz MCJSGKMAXBXTCH-UHFFFAOYSA-N 1 2 300.318 2.006 10 30 DEEELO CN1CC[N@H+](Cc2ccccc2)[C@@H](CNc2cnccc2C#N)C1 ZINC000596552120 358711124 /nfs/dbraw/zinc/71/11/24/358711124.db2.gz QLVYOCWGAXSVHJ-SFHVURJKSA-N 1 2 321.428 2.181 10 30 DEEELO CN1CC[N@@H+](Cc2ccccc2)[C@@H](CNc2cnccc2C#N)C1 ZINC000596552120 358711128 /nfs/dbraw/zinc/71/11/28/358711128.db2.gz QLVYOCWGAXSVHJ-SFHVURJKSA-N 1 2 321.428 2.181 10 30 DEEELO C=CCCn1cc(C[N@H+]2CC[C@H](C(=O)OC)[C@H]3CCC[C@@H]32)nn1 ZINC000599644782 359553781 /nfs/dbraw/zinc/55/37/81/359553781.db2.gz BUHRVTXGBVYIEQ-PMPSAXMXSA-N 1 2 318.421 2.018 10 30 DEEELO C=CCCn1cc(C[N@@H+]2CC[C@H](C(=O)OC)[C@H]3CCC[C@@H]32)nn1 ZINC000599644782 359553785 /nfs/dbraw/zinc/55/37/85/359553785.db2.gz BUHRVTXGBVYIEQ-PMPSAXMXSA-N 1 2 318.421 2.018 10 30 DEEELO Cn1cc[nH+]c1C[C@@H](NC(=O)c1c[nH]c(C#N)c1)c1ccccc1 ZINC000611472303 361605037 /nfs/dbraw/zinc/60/50/37/361605037.db2.gz DWOJBLJIVSBWER-MRXNPFEDSA-N 1 2 319.368 2.334 10 30 DEEELO C=C[C@@](C)(O)CC(=O)N[C@H](c1[nH]cc[nH+]1)c1ccc(F)cc1 ZINC000628769555 366964033 /nfs/dbraw/zinc/96/40/33/366964033.db2.gz MJBNXVANZLPHTK-GOEBONIOSA-N 1 2 303.337 2.082 10 30 DEEELO C=C[C@](C)(CC)C(=O)NC[C@H]1C[N@H+](Cc2ccncc2)CCO1 ZINC000629434844 367199025 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C=CCOc1ccc(C[N@@H+]2CCO[C@](C)(COC)C2)cc1OC ZINC000628496204 366867082 /nfs/dbraw/zinc/86/70/82/366867082.db2.gz LFPDKJRSVRFBBU-SFHVURJKSA-N 1 2 321.417 2.497 10 30 DEEELO C=CCOc1ccc(C[N@H+]2CCO[C@](C)(COC)C2)cc1OC ZINC000628496204 366867088 /nfs/dbraw/zinc/86/70/88/366867088.db2.gz LFPDKJRSVRFBBU-SFHVURJKSA-N 1 2 321.417 2.497 10 30 DEEELO N#Cc1cc(Br)ccc1OCC[NH+]1CCOCC1 ZINC000019832622 182154679 /nfs/dbraw/zinc/15/46/79/182154679.db2.gz BHZNQWILIUETTR-UHFFFAOYSA-N 1 2 311.179 2.032 10 30 DEEELO N#C[C@H]1CCC[C@@H]1[NH2+][C@H]1CCS(=O)(=O)c2ccc(F)cc21 ZINC000061891857 184193260 /nfs/dbraw/zinc/19/32/60/184193260.db2.gz RVICGFLTUFDDFB-SWHYSGLUSA-N 1 2 308.378 2.326 10 30 DEEELO C=CC[NH+](CC=C)CC(=O)Nc1ccc(C(=O)NCCC)cc1 ZINC000066215827 184396871 /nfs/dbraw/zinc/39/68/71/184396871.db2.gz JPRMUPOLIKNQRX-UHFFFAOYSA-N 1 2 315.417 2.439 10 30 DEEELO C=CC[NH+](CC=C)CC(=O)Nc1ccc(OCCOC)cc1 ZINC000066215752 184397071 /nfs/dbraw/zinc/39/70/71/184397071.db2.gz GRNXYVCKBONGQN-UHFFFAOYSA-N 1 2 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ZINC000186213853 402411406 /nfs/dbraw/zinc/41/14/06/402411406.db2.gz SUHAIIUMNMFWGU-UHFFFAOYSA-N 1 2 323.444 2.308 10 30 DEEELO C=CCN1CC[C@H]([N@@H+]2C[C@@H](C)O[C@@H](c3ccc(F)cc3)C2)C1=O ZINC000281948684 403107642 /nfs/dbraw/zinc/10/76/42/403107642.db2.gz JITDJUMZHMAPON-XOKHGSTOSA-N 1 2 318.392 2.374 10 30 DEEELO C=CCN1CC[C@H]([N@H+]2C[C@@H](C)O[C@@H](c3ccc(F)cc3)C2)C1=O ZINC000281948684 403107644 /nfs/dbraw/zinc/10/76/44/403107644.db2.gz JITDJUMZHMAPON-XOKHGSTOSA-N 1 2 318.392 2.374 10 30 DEEELO C[N@@H+]1CCO[C@@H](CN(CC2CC2)c2ncc(C#N)cc2Cl)C1 ZINC000275705700 403117779 /nfs/dbraw/zinc/11/77/79/403117779.db2.gz NMRXVOWROTVSQN-CQSZACIVSA-N 1 2 320.824 2.154 10 30 DEEELO C[N@H+]1CCO[C@@H](CN(CC2CC2)c2ncc(C#N)cc2Cl)C1 ZINC000275705700 403117781 /nfs/dbraw/zinc/11/77/81/403117781.db2.gz NMRXVOWROTVSQN-CQSZACIVSA-N 1 2 320.824 2.154 10 30 DEEELO Cc1cn2c([nH+]1)[C@H](CNC(=O)NC[C@H]1CCCS1)CCC2 ZINC000328641071 404122787 /nfs/dbraw/zinc/12/27/87/404122787.db2.gz CZRGNBQHHCVHAX-QWHCGFSZSA-N 1 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MLWQNUORZYLIHC-CVEARBPZSA-N 1 2 300.402 2.494 10 30 DEEELO C=C[C@H](CC(=O)NC[C@H](C)[NH+]1CCOCC1)c1ccccc1 ZINC000152077013 402073979 /nfs/dbraw/zinc/07/39/79/402073979.db2.gz UUXKEBBJJMPRLU-JKSUJKDBSA-N 1 2 302.418 2.183 10 30 DEEELO C[C@@H]([C@H](C)S(C)(=O)=O)[N@H+](C)CC#Cc1ccc(Cl)cc1 ZINC000177170635 402377887 /nfs/dbraw/zinc/37/78/87/402377887.db2.gz CTLFPQXGXGULIM-STQMWFEESA-N 1 2 313.850 2.445 10 30 DEEELO C[C@@H]([C@H](C)S(C)(=O)=O)[N@@H+](C)CC#Cc1ccc(Cl)cc1 ZINC000177170635 402377889 /nfs/dbraw/zinc/37/78/89/402377889.db2.gz CTLFPQXGXGULIM-STQMWFEESA-N 1 2 313.850 2.445 10 30 DEEELO C[C@@](C#N)(NC(=O)C[N@@H+]1Cc2ccccc2C2(CC2)C1)C1CC1 ZINC000186185471 402408639 /nfs/dbraw/zinc/40/86/39/402408639.db2.gz LVMRLOGUHBVFEG-SFHVURJKSA-N 1 2 309.413 2.342 10 30 DEEELO C[C@@](C#N)(NC(=O)C[N@H+]1Cc2ccccc2C2(CC2)C1)C1CC1 ZINC000186185471 402408642 /nfs/dbraw/zinc/40/86/42/402408642.db2.gz LVMRLOGUHBVFEG-SFHVURJKSA-N 1 2 309.413 2.342 10 30 DEEELO 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/nfs/dbraw/zinc/64/37/35/536643735.db2.gz RQFARCGKIKJSIA-LZLYRXPVSA-N 1 2 316.401 2.335 10 30 DEEELO C#C[C@H](C)NC(=O)N1CC[NH+](Cc2ccc(CC)s2)CC1 ZINC000186073066 633037661 /nfs/dbraw/zinc/03/76/61/633037661.db2.gz XOLIYFGIHATCAQ-ZDUSSCGKSA-N 1 2 305.447 2.159 10 30 DEEELO C#CCCCNC(=O)N[C@H](Cc1[nH+]ccn1C)c1ccccc1 ZINC000743692123 638167630 /nfs/dbraw/zinc/16/76/30/638167630.db2.gz RCPCBCKBXYSIHZ-MRXNPFEDSA-N 1 2 310.401 2.417 10 30 DEEELO C#CCC(CC#C)C(=O)N1CC[NH+](Cc2ccsc2)CC1 ZINC000806324521 645818955 /nfs/dbraw/zinc/81/89/55/645818955.db2.gz IFXSNTLSERXKNF-UHFFFAOYSA-N 1 2 300.427 2.055 10 30 DEEELO C#CCC(CC#C)C(=O)N[C@H](Cc1[nH+]ccn1C)c1ccccc1 ZINC000806958120 645895056 /nfs/dbraw/zinc/89/50/56/645895056.db2.gz DREAVLMIFDOQDR-GOSISDBHSA-N 1 2 319.408 2.483 10 30 DEEELO CCc1nc(C(C)(C)[NH2+]CCOc2cccc(C#N)c2)no1 ZINC000441242730 529714444 /nfs/dbraw/zinc/71/44/44/529714444.db2.gz GIWDZNZBPOULTI-UHFFFAOYSA-N 1 2 300.362 2.407 10 30 DEEELO C#CCC[NH+]1CCN(C(=O)CSc2ccccc2C)CC1 ZINC000064443090 354667835 /nfs/dbraw/zinc/66/78/35/354667835.db2.gz FWCHAASPLJTCRH-UHFFFAOYSA-N 1 2 302.443 2.255 10 30 DEEELO C[N@@H+]1CCN(c2nccc(C#N)n2)C[C@@H]1c1ccccc1Cl ZINC000575603255 540250185 /nfs/dbraw/zinc/25/01/85/540250185.db2.gz SZKMULGJWFMHGG-OAHLLOKOSA-N 1 2 313.792 2.495 10 30 DEEELO C[N@H+]1CCN(c2nccc(C#N)n2)C[C@@H]1c1ccccc1Cl ZINC000575603255 540250188 /nfs/dbraw/zinc/25/01/88/540250188.db2.gz SZKMULGJWFMHGG-OAHLLOKOSA-N 1 2 313.792 2.495 10 30 DEEELO C[N@@H+]1CCN(c2nccc(C#N)n2)C[C@H]1c1ccccc1Cl ZINC000575603250 540250273 /nfs/dbraw/zinc/25/02/73/540250273.db2.gz SZKMULGJWFMHGG-HNNXBMFYSA-N 1 2 313.792 2.495 10 30 DEEELO C[N@H+]1CCN(c2nccc(C#N)n2)C[C@H]1c1ccccc1Cl ZINC000575603250 540250274 /nfs/dbraw/zinc/25/02/74/540250274.db2.gz SZKMULGJWFMHGG-HNNXBMFYSA-N 1 2 313.792 2.495 10 30 DEEELO C=CCCCCCNC(=O)C(=O)N1CCCC[C@H]1c1[nH]cc[nH+]1 ZINC000579252122 356947438 /nfs/dbraw/zinc/94/74/38/356947438.db2.gz UKRICMDMRDSNIV-AWEZNQCLSA-N 1 2 318.421 2.326 10 30 DEEELO 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DEEELO C=CCC[C@@H](C(=O)NC[C@H]1C[N@H+](C)CCO1)c1ccccc1 ZINC000249531048 527423201 /nfs/dbraw/zinc/42/32/01/527423201.db2.gz AZCWATBROSFEKZ-DLBZAZTESA-N 1 2 302.418 2.183 10 30 DEEELO C=CCC[C@@H](C(=O)NC[C@H]1C[N@@H+](C)CCO1)c1ccccc1 ZINC000249531048 527423205 /nfs/dbraw/zinc/42/32/05/527423205.db2.gz AZCWATBROSFEKZ-DLBZAZTESA-N 1 2 302.418 2.183 10 30 DEEELO C=CCN(CC=C)C(=O)[C@H](C)[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000195508010 527632036 /nfs/dbraw/zinc/63/20/36/527632036.db2.gz GTXVMMYMTHXZJD-AWEZNQCLSA-N 1 2 302.422 2.178 10 30 DEEELO C#CCCNC(=O)NC1CC[NH+](c2ccc(N(C)C)cc2)CC1 ZINC000743611053 638161579 /nfs/dbraw/zinc/16/15/79/638161579.db2.gz KTBYEMKXMGQNMI-UHFFFAOYSA-N 1 2 314.433 2.044 10 30 DEEELO C#CCCCC(=O)OC[C@H]1CCC[N@H+]1CC(=O)OC(C)(C)C ZINC000191296543 684425366 /nfs/dbraw/zinc/42/53/66/684425366.db2.gz DGTJFYRLIAFCJV-CQSZACIVSA-N 1 2 309.406 2.139 10 30 DEEELO C#CCCCC(=O)OC[C@H]1CCC[N@@H+]1CC(=O)OC(C)(C)C ZINC000191296543 684425367 /nfs/dbraw/zinc/42/53/67/684425367.db2.gz 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C=CC[C@H](C(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1)c1ccccc1 ZINC000189610118 527122263 /nfs/dbraw/zinc/12/22/63/527122263.db2.gz GMCZLJAXGWZFCZ-ROUUACIJSA-N 1 2 314.429 2.326 10 30 DEEELO C=CC[C@H](C(=O)NC[C@H]1C[N@H+](C2CC2)CCO1)c1ccccc1 ZINC000189610118 527122265 /nfs/dbraw/zinc/12/22/65/527122265.db2.gz GMCZLJAXGWZFCZ-ROUUACIJSA-N 1 2 314.429 2.326 10 30 DEEELO C=CCCCNS(=O)(=O)c1ccccc1Cn1cc[nH+]c1 ZINC000443217127 527233634 /nfs/dbraw/zinc/23/36/34/527233634.db2.gz QXKHCCWGIQUPOS-UHFFFAOYSA-N 1 2 305.403 2.176 10 30 DEEELO CC(C)[C@@H]([NH2+]CC#Cc1ccccc1)c1nc(-c2nc[nH]n2)no1 ZINC000192184530 528583797 /nfs/dbraw/zinc/58/37/97/528583797.db2.gz GIFJPGCMEZIFOF-CQSZACIVSA-N 1 2 322.372 2.193 10 30 DEEELO C#CC[C@@H](Cc1ccccc1)NC(=O)N[C@@H]1CCn2cc[nH+]c2C1 ZINC000805310415 640810009 /nfs/dbraw/zinc/81/00/09/640810009.db2.gz MQRMWZPGCSKFRV-DLBZAZTESA-N 1 2 322.412 2.132 10 30 DEEELO C[NH+]1CCN([C@@H](C#N)c2cc(Br)cs2)CC1 ZINC000088045118 185237961 /nfs/dbraw/zinc/23/79/61/185237961.db2.gz 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C=CC[N@H+](CC(=O)N1CCCC1)Cc1cccc([N+](=O)[O-])c1 ZINC000063381226 184281265 /nfs/dbraw/zinc/28/12/65/184281265.db2.gz AZQCUNOJHVZBRR-UHFFFAOYSA-N 1 2 303.362 2.205 10 30 DEEELO C=CC[N@@H+](CC(=O)N1CCCC1)Cc1cccc([N+](=O)[O-])c1 ZINC000063381226 184281266 /nfs/dbraw/zinc/28/12/66/184281266.db2.gz AZQCUNOJHVZBRR-UHFFFAOYSA-N 1 2 303.362 2.205 10 30 DEEELO C=CCC[C@H](O)C[N@@H+](C)Cc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000036207077 401903785 /nfs/dbraw/zinc/90/37/85/401903785.db2.gz IYIDGSKHSWIMQC-LBPRGKRZSA-N 1 2 321.446 2.360 10 30 DEEELO C=CCC[C@H](O)C[N@H+](C)Cc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000036207077 401903788 /nfs/dbraw/zinc/90/37/88/401903788.db2.gz IYIDGSKHSWIMQC-LBPRGKRZSA-N 1 2 321.446 2.360 10 30 DEEELO O=C(CCc1c[nH+]c[nH]1)N[C@H]1CC[C@@H](C(=O)N2CCCC2)C1 ZINC000329358715 304363382 /nfs/dbraw/zinc/36/33/82/304363382.db2.gz XFZNFWYSWUURSX-OLZOCXBDSA-N 1 2 304.394 2.090 10 30 DEEELO O=C(CCc1c[nH]c[nH+]1)N[C@H]1CC[C@@H](C(=O)N2CCCC2)C1 ZINC000329358715 304363389 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Cc1sc(NC(=O)C[NH+]2[C@H](C)CC(O)C[C@H]2C)c(C#N)c1C ZINC000191286268 402657566 /nfs/dbraw/zinc/65/75/66/402657566.db2.gz FSAMPOGPNQBSNJ-NXEZZACHSA-N 1 2 321.446 2.409 10 30 DEEELO CN(C)c1[nH+]cccc1O[C@@H]1CCN(c2ncccc2C#N)C1 ZINC000281989219 403110808 /nfs/dbraw/zinc/11/08/08/403110808.db2.gz VPKMKRXARGFXFS-CQSZACIVSA-N 1 2 309.373 2.072 10 30 DEEELO C#CC[NH+](CC#C)[C@@H](C)C(=O)N(CCC#N)c1ccc(C)cc1 ZINC000299330278 403556928 /nfs/dbraw/zinc/55/69/28/403556928.db2.gz PTYXBLBEXVXNND-KRWDZBQOSA-N 1 2 307.397 2.199 10 30 DEEELO Cc1nsc(NC(=O)N[C@H]2C[C@@H](C)n3cc[nH+]c32)c1C#N ZINC000333802666 403865899 /nfs/dbraw/zinc/86/58/99/403865899.db2.gz DPODHVXOHVFRCJ-XCBNKYQSSA-N 1 2 302.363 2.347 10 30 DEEELO C=C[C@@H](C)NC(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(OC)cc1 ZINC000362370305 403948279 /nfs/dbraw/zinc/94/82/79/403948279.db2.gz KKZGRCQFVJFXPQ-IUODEOHRSA-N 1 2 314.389 2.392 10 30 DEEELO CCn1ccnc1C[N@@H+]1CC[C@@H](n2ccc(NC(C)=O)n2)C1 ZINC000328634817 404118991 /nfs/dbraw/zinc/11/89/91/404118991.db2.gz 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C=CC[N@@H+](CCCC(=O)c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000294853878 526274127 /nfs/dbraw/zinc/27/41/27/526274127.db2.gz CLAOCYXKYIWYRP-INIZCTEOSA-N 1 2 321.442 2.325 10 30 DEEELO N#Cc1ccc(NC(=O)C[N@@H+]2CC[C@H](Oc3cccnc3)C2)cc1 ZINC000154692467 526650928 /nfs/dbraw/zinc/65/09/28/526650928.db2.gz FXHIZNUXVNWIJJ-KRWDZBQOSA-N 1 2 322.368 2.045 10 30 DEEELO N#Cc1ccc(NC(=O)C[N@H+]2CC[C@H](Oc3cccnc3)C2)cc1 ZINC000154692467 526650931 /nfs/dbraw/zinc/65/09/31/526650931.db2.gz FXHIZNUXVNWIJJ-KRWDZBQOSA-N 1 2 322.368 2.045 10 30 DEEELO CC(C)c1[nH]c2c([nH+]1)CC[C@H](C(=O)NCC1(CC#N)CC1)C2 ZINC000373824093 528322042 /nfs/dbraw/zinc/32/20/42/528322042.db2.gz PMDBRJNDNVXEKA-LBPRGKRZSA-N 1 2 300.406 2.448 10 30 DEEELO CC(C)c1[nH]c2c([nH+]1)C[C@@H](C(=O)NCC1(CC#N)CC1)CC2 ZINC000373824093 528322047 /nfs/dbraw/zinc/32/20/47/528322047.db2.gz PMDBRJNDNVXEKA-LBPRGKRZSA-N 1 2 300.406 2.448 10 30 DEEELO C=C(COC(=O)[C@H](C)[N@@H+]1CCc2ccccc2C1)C(=O)OCC ZINC000740984859 646873815 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Cc1cn2c([nH+]1)[C@H](CNC(=O)N(C)C[C@H]1CCCCO1)CCC2 ZINC000328655500 404123842 /nfs/dbraw/zinc/12/38/42/404123842.db2.gz MXDQCNYSZLQZRK-LSDHHAIUSA-N 1 2 320.437 2.484 10 30 DEEELO C[C@@H]1CN(c2cccc[nH+]2)C[C@H]1C(=O)NC[C@@H]1CCC[C@H]1O ZINC000328970637 404186709 /nfs/dbraw/zinc/18/67/09/404186709.db2.gz ONLVJAPTFAOWCG-LXTVHRRPSA-N 1 2 303.406 2.271 10 30 DEEELO C#Cc1ccc(CNC(=O)N[C@@H]2CCN(c3cccc[nH+]3)C2)cc1 ZINC000296461425 404260371 /nfs/dbraw/zinc/26/03/71/404260371.db2.gz LAUVLJVERBZLLA-QGZVFWFLSA-N 1 2 320.396 2.141 10 30 DEEELO O=C(C[N@@H+]1CCO[C@H](C2CCCCC2)C1)NC[C@@H]1CCCO1 ZINC000329441639 404337106 /nfs/dbraw/zinc/33/71/06/404337106.db2.gz NDMVVDAYZHKJPV-HOTGVXAUSA-N 1 2 310.438 2.403 10 30 DEEELO O=C(C[N@H+]1CCO[C@H](C2CCCCC2)C1)NC[C@@H]1CCCO1 ZINC000329441639 404337113 /nfs/dbraw/zinc/33/71/13/404337113.db2.gz NDMVVDAYZHKJPV-HOTGVXAUSA-N 1 2 310.438 2.403 10 30 DEEELO [O-]C(N[C@@H]1CCOc2ccccc21)=[NH+][C@@H]1CCc2[nH]c[nH+]c2C1 ZINC000329688008 404423959 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C#CC[N@H+](CC(=O)c1[nH]c(C)c(C(=O)OC)c1C)C1CCCC1 ZINC000155834675 684281148 /nfs/dbraw/zinc/28/11/48/684281148.db2.gz RCEHULMYYIHJHC-UHFFFAOYSA-N 1 2 316.401 2.479 10 30 DEEELO CC[NH+](CC)CCN1C(=O)c2cc(OC)cc(OC)c2[C@@H]1C#N ZINC000071680713 191007061 /nfs/dbraw/zinc/00/70/61/191007061.db2.gz LPFLMTQGEYWRIF-AWEZNQCLSA-N 1 2 317.389 2.066 10 30 DEEELO CC#CCNC(=O)N[C@@H]1CC[N@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000133657094 186003856 /nfs/dbraw/zinc/00/38/56/186003856.db2.gz VLCOUNXMDUZHSI-HUUCEWRRSA-N 1 2 307.344 2.033 10 30 DEEELO CC#CCNC(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000133657094 186003858 /nfs/dbraw/zinc/00/38/58/186003858.db2.gz VLCOUNXMDUZHSI-HUUCEWRRSA-N 1 2 307.344 2.033 10 30 DEEELO CC1(C)NC(=O)CC[C@@H]1NC(=O)NCc1cn2c([nH+]1)CCCC2 ZINC000328757383 539910740 /nfs/dbraw/zinc/91/07/40/539910740.db2.gz UXYMHMXEWAWKCH-LBPRGKRZSA-N 1 2 319.409 2.121 10 30 DEEELO N#Cc1ccc(F)c(C[N@H+]2CCOC[C@@H]2[C@H]2CCCC[C@H]2O)c1 ZINC000408043690 283165777 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CCN1CCN(C(=O)Nc2cnccc2C)C[C@H]1c1[nH]cc[nH+]1 ZINC000328644353 356466092 /nfs/dbraw/zinc/46/60/92/356466092.db2.gz ZDRYAGOZFBORET-AWEZNQCLSA-N 1 2 314.393 2.037 10 30 DEEELO C[N@@H+]1CCN(c2cncc(C#N)n2)C[C@@H]1c1ccccc1Cl ZINC000575603895 540250257 /nfs/dbraw/zinc/25/02/57/540250257.db2.gz RRCITUDNMDFIOD-OAHLLOKOSA-N 1 2 313.792 2.495 10 30 DEEELO C[N@H+]1CCN(c2cncc(C#N)n2)C[C@@H]1c1ccccc1Cl ZINC000575603895 540250258 /nfs/dbraw/zinc/25/02/58/540250258.db2.gz RRCITUDNMDFIOD-OAHLLOKOSA-N 1 2 313.792 2.495 10 30 DEEELO C=CCOC[C@H]([NH2+][C@H]1CCCc2ccccc2C1)C(=O)OC ZINC000590652740 357572746 /nfs/dbraw/zinc/57/27/46/357572746.db2.gz VAAZSLHLPQVCHH-IRXDYDNUSA-N 1 2 303.402 2.268 10 30 DEEELO C=CCOc1ccc(C[N@H+]2CCC[C@@]2(COC)C(=O)OC)cc1 ZINC000597221843 358859151 /nfs/dbraw/zinc/85/91/51/358859151.db2.gz UIUQGAPKKCCVRK-GOSISDBHSA-N 1 2 319.401 2.405 10 30 DEEELO C=CCOc1ccc(C[N@@H+]2CCC[C@@]2(COC)C(=O)OC)cc1 ZINC000597221843 358859154 /nfs/dbraw/zinc/85/91/54/358859154.db2.gz UIUQGAPKKCCVRK-GOSISDBHSA-N 1 2 319.401 2.405 10 30 DEEELO COC(=O)[C@H](c1cccc(C#N)c1)[N@H+]1CC[C@@H](C)[C@@H](OC)C1 ZINC000189361164 200388272 /nfs/dbraw/zinc/38/82/72/200388272.db2.gz BFVKVIWKBJFPAH-KCXAZCMYSA-N 1 2 302.374 2.129 10 30 DEEELO COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+]1CC[C@@H](C)[C@@H](OC)C1 ZINC000189361164 200388273 /nfs/dbraw/zinc/38/82/73/200388273.db2.gz BFVKVIWKBJFPAH-KCXAZCMYSA-N 1 2 302.374 2.129 10 30 DEEELO C=CCOCCNC(=O)CSCc1cn2cc(C)ccc2[nH+]1 ZINC000611560132 361632569 /nfs/dbraw/zinc/63/25/69/361632569.db2.gz VQRPMBCVAXLYAY-UHFFFAOYSA-N 1 2 319.430 2.195 10 30 DEEELO C=CC(C)(C)C(=O)NC[C@@H]1CN(C)CC[N@@H+]1Cc1ccccc1 ZINC000620725931 364136290 /nfs/dbraw/zinc/13/62/90/364136290.db2.gz AMZZEAZSNYEPHD-QGZVFWFLSA-N 1 2 315.461 2.131 10 30 DEEELO C=CC(C)(C)C(=O)NC[C@@H]1CN(C)CC[N@H+]1Cc1ccccc1 ZINC000620725931 364136293 /nfs/dbraw/zinc/13/62/93/364136293.db2.gz AMZZEAZSNYEPHD-QGZVFWFLSA-N 1 2 315.461 2.131 10 30 DEEELO C=C[C@](C)(O)C(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1 ZINC000621374651 364381131 /nfs/dbraw/zinc/38/11/31/364381131.db2.gz LPBDDAYUUZEYJB-HNNXBMFYSA-N 1 2 309.435 2.251 10 30 DEEELO N#C[C@H]1C[NH2+]CCN1Cc1ncc(-c2cccc(Cl)c2)o1 ZINC000091748176 193101536 /nfs/dbraw/zinc/10/15/36/193101536.db2.gz ZGYMBVBYEMPKAP-ZDUSSCGKSA-N 1 2 302.765 2.292 10 30 DEEELO C=C(C)C[C@H]1NC(=O)N(Cc2ccc(N(CC)CC)[nH+]c2)C1=O ZINC000630967996 367941634 /nfs/dbraw/zinc/94/16/34/367941634.db2.gz REONNHIDJPWLBO-CQSZACIVSA-N 1 2 316.405 2.314 10 30 DEEELO CCC[NH2+][C@]1(C#N)CCC[C@@H](Sc2nc(C)cc(=O)[nH]2)C1 ZINC000093746980 193300170 /nfs/dbraw/zinc/30/01/70/193300170.db2.gz JAOPPFFFLHGPDZ-IUODEOHRSA-N 1 2 306.435 2.375 10 30 DEEELO CC[NH2+][C@@]1(C#N)CC[C@H](Sc2nnnn2C2CCCC2)C1 ZINC000093806338 193309172 /nfs/dbraw/zinc/30/91/72/193309172.db2.gz LJLHYPJKGBRPGU-JSGCOSHPSA-N 1 2 306.439 2.305 10 30 DEEELO CC[NH2+][C@]1(C#N)CC[C@H](Sc2nnnn2C2CCCC2)C1 ZINC000093806337 193309217 /nfs/dbraw/zinc/30/92/17/193309217.db2.gz LJLHYPJKGBRPGU-GXTWGEPZSA-N 1 2 306.439 2.305 10 30 DEEELO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@@H+]1CC#Cc1ccc(F)cc1 ZINC000191223687 284205953 /nfs/dbraw/zinc/20/59/53/284205953.db2.gz VRNSHEBEUVBSQH-OIISXLGYSA-N 1 2 301.361 2.451 10 30 DEEELO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@H+]1CC#Cc1ccc(F)cc1 ZINC000191223687 284205954 /nfs/dbraw/zinc/20/59/54/284205954.db2.gz VRNSHEBEUVBSQH-OIISXLGYSA-N 1 2 301.361 2.451 10 30 DEEELO CCC1CC[NH+](CCS(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000128509853 401780209 /nfs/dbraw/zinc/78/02/09/401780209.db2.gz RYJAQZUZUINOHE-UHFFFAOYSA-N 1 2 306.431 2.454 10 30 DEEELO CC(C)c1nc([C@H]2CCC[N@@H+]2CCC(=O)N(C)CCC#N)no1 ZINC000131383586 401850026 /nfs/dbraw/zinc/85/00/26/401850026.db2.gz JBKHBOYXTFXHBO-CYBMUJFWSA-N 1 2 319.409 2.092 10 30 DEEELO CC(C)c1nc([C@H]2CCC[N@H+]2CCC(=O)N(C)CCC#N)no1 ZINC000131383586 401850029 /nfs/dbraw/zinc/85/00/29/401850029.db2.gz JBKHBOYXTFXHBO-CYBMUJFWSA-N 1 2 319.409 2.092 10 30 DEEELO N#Cc1csc(C(=O)NC2CCN(c3cccc[nH+]3)CC2)c1 ZINC000084083265 401902057 /nfs/dbraw/zinc/90/20/57/401902057.db2.gz QVIKPPXLDHIQMA-UHFFFAOYSA-N 1 2 312.398 2.414 10 30 DEEELO Cc1cnn(C[C@H]2C[N@H+](Cc3ccc(C#N)s3)CCO2)c1 ZINC000122473260 402079986 /nfs/dbraw/zinc/07/99/86/402079986.db2.gz RLUMHQIXUYOAOM-CYBMUJFWSA-N 1 2 302.403 2.026 10 30 DEEELO Cc1cnn(C[C@H]2C[N@@H+](Cc3ccc(C#N)s3)CCO2)c1 ZINC000122473260 402079989 /nfs/dbraw/zinc/07/99/89/402079989.db2.gz RLUMHQIXUYOAOM-CYBMUJFWSA-N 1 2 302.403 2.026 10 30 DEEELO Cc1cc(F)ccc1[C@H]1C(=O)NCC[N@H+]1CCCSCC#N ZINC000184737954 402296216 /nfs/dbraw/zinc/29/62/16/402296216.db2.gz SEGZNGTWICQNLK-HNNXBMFYSA-N 1 2 321.421 2.254 10 30 DEEELO Cc1cc(F)ccc1[C@H]1C(=O)NCC[N@@H+]1CCCSCC#N ZINC000184737954 402296218 /nfs/dbraw/zinc/29/62/18/402296218.db2.gz SEGZNGTWICQNLK-HNNXBMFYSA-N 1 2 321.421 2.254 10 30 DEEELO Cn1cc(C#N)cc1C(=O)NCc1cccc(Cn2cc[nH+]c2)c1 ZINC000177123657 402372499 /nfs/dbraw/zinc/37/24/99/402372499.db2.gz CWXDGLPJUYAGAM-UHFFFAOYSA-N 1 2 319.368 2.072 10 30 DEEELO N#C[C@H](NC(=O)[C@@H](c1ccccc1)[NH+]1CCSCC1)C1CC1 ZINC000161829484 402400830 /nfs/dbraw/zinc/40/08/30/402400830.db2.gz XTLJWWOZARAXIF-JKSUJKDBSA-N 1 2 315.442 2.195 10 30 DEEELO C[C@@H](C(=O)N(C)CCC#N)[N@H+](C)Cc1nc2c(s1)CCCC2 ZINC000177790658 402436188 /nfs/dbraw/zinc/43/61/88/402436188.db2.gz PKVMRBYPIUMMFZ-LBPRGKRZSA-N 1 2 320.462 2.214 10 30 DEEELO C[C@@H](C(=O)N(C)CCC#N)[N@@H+](C)Cc1nc2c(s1)CCCC2 ZINC000177790658 402436191 /nfs/dbraw/zinc/43/61/91/402436191.db2.gz PKVMRBYPIUMMFZ-LBPRGKRZSA-N 1 2 320.462 2.214 10 30 DEEELO Cc1oc(NC(=O)[C@@H](C)[N@@H+]2CCCO[C@@H](C)C2)c(C#N)c1C ZINC000245403970 402456520 /nfs/dbraw/zinc/45/65/20/402456520.db2.gz NNKHHFKYHCNACE-CMPLNLGQSA-N 1 2 305.378 2.206 10 30 DEEELO Cc1oc(NC(=O)[C@@H](C)[N@H+]2CCCO[C@@H](C)C2)c(C#N)c1C ZINC000245403970 402456522 /nfs/dbraw/zinc/45/65/22/402456522.db2.gz NNKHHFKYHCNACE-CMPLNLGQSA-N 1 2 305.378 2.206 10 30 DEEELO C=CC[C@@H](CO)NC(=O)Nc1nc(C[NH+]2CCCCC2)cs1 ZINC000273446919 403005862 /nfs/dbraw/zinc/00/58/62/403005862.db2.gz SGPGLNLPDDOWEK-LBPRGKRZSA-N 1 2 324.450 2.188 10 30 DEEELO C=CC[N@@H+](CCc1cccc(F)c1F)[C@@H]1CCS(=O)(=O)C1 ZINC000342748073 403333123 /nfs/dbraw/zinc/33/31/23/403333123.db2.gz IEMUOXJOVOTOPI-CYBMUJFWSA-N 1 2 315.385 2.182 10 30 DEEELO C=CC[N@H+](CCc1cccc(F)c1F)[C@@H]1CCS(=O)(=O)C1 ZINC000342748073 403333128 /nfs/dbraw/zinc/33/31/28/403333128.db2.gz IEMUOXJOVOTOPI-CYBMUJFWSA-N 1 2 315.385 2.182 10 30 DEEELO C=C[C@@H](C)NC(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)[nH+]c1 ZINC000362372653 403949501 /nfs/dbraw/zinc/94/95/01/403949501.db2.gz ZTLKBFHGTQYANZ-MCIONIFRSA-N 1 2 318.421 2.069 10 30 DEEELO Cc1[nH+]ccn1CC[NH+]=C([O-])N1CCO[C@@H](C2CCCCC2)C1 ZINC000329558112 404375885 /nfs/dbraw/zinc/37/58/85/404375885.db2.gz FHDKNWWXZBZKFU-MRXNPFEDSA-N 1 2 320.437 2.387 10 30 DEEELO C[C@@H]1C[C@H](CCNC(=O)N2CCC[C@@H]2Cn2cc[nH+]c2)CCO1 ZINC000329762342 404443940 /nfs/dbraw/zinc/44/39/40/404443940.db2.gz SNLAJJISDDSSMA-BZUAXINKSA-N 1 2 320.437 2.467 10 30 DEEELO C[C@@H]1C[C@H](CC[NH+]=C([O-])N2CCC[C@@H]2Cn2cc[nH+]c2)CCO1 ZINC000329762342 404443949 /nfs/dbraw/zinc/44/39/49/404443949.db2.gz SNLAJJISDDSSMA-BZUAXINKSA-N 1 2 320.437 2.467 10 30 DEEELO N#C[C@H]1C[N@H+](CCCc2ccc3c(c2)CCO3)CCN1C1CC1 ZINC000366460778 404794954 /nfs/dbraw/zinc/79/49/54/404794954.db2.gz JJSFOBYXTZVZFS-SFHVURJKSA-N 1 2 311.429 2.226 10 30 DEEELO N#C[C@H]1C[N@@H+](CCCc2ccc3c(c2)CCO3)CCN1C1CC1 ZINC000366460778 404794959 /nfs/dbraw/zinc/79/49/59/404794959.db2.gz JJSFOBYXTZVZFS-SFHVURJKSA-N 1 2 311.429 2.226 10 30 DEEELO Cn1cc[nH+]c1[C@H]1CCN(C(=O)NCC2CCC(C#N)CC2)C1 ZINC000366924727 404871620 /nfs/dbraw/zinc/87/16/20/404871620.db2.gz YIAIVCJFYKGBCE-NRXISQOPSA-N 1 2 315.421 2.249 10 30 DEEELO C#CC[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCn2cc[nH+]c2C1 ZINC000367349950 405020114 /nfs/dbraw/zinc/02/01/14/405020114.db2.gz WIUWIHFBQGTZSG-IRXDYDNUSA-N 1 2 307.397 2.196 10 30 DEEELO C#CC[C@H](NC(=O)N1CCn2cc(C)[nH+]c2C1)c1ccccc1 ZINC000367785709 405153923 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C=CCN(Cc1c(C)cc(C)[nH+]c1C)[C@H]1CCS(=O)(=O)C1 ZINC000639531560 406131909 /nfs/dbraw/zinc/13/19/09/406131909.db2.gz JXOLKQNUQOAQPZ-HNNXBMFYSA-N 1 2 308.447 2.182 10 30 DEEELO C[C@H](C(=O)NCCc1nc2c(s1)CCCC2)[NH+]1CCOCC1 ZINC000328779030 225797448 /nfs/dbraw/zinc/79/74/48/225797448.db2.gz UAWGLJFXVOMRMU-GFCCVEGCSA-N 1 2 323.462 2.242 10 30 DEEELO CO[C@H]1C[N@H+](CC(=O)Nc2oc(C)c(C)c2C#N)CC[C@@H]1C ZINC000251593039 277343958 /nfs/dbraw/zinc/34/39/58/277343958.db2.gz FOKTXKHFIWLMCX-HZMBPMFUSA-N 1 2 305.378 2.063 10 30 DEEELO CO[C@H]1C[N@@H+](CC(=O)Nc2oc(C)c(C)c2C#N)CC[C@@H]1C ZINC000251593039 277343959 /nfs/dbraw/zinc/34/39/59/277343959.db2.gz FOKTXKHFIWLMCX-HZMBPMFUSA-N 1 2 305.378 2.063 10 30 DEEELO C=CCN(Cc1cccs1)C(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000079252734 341255788 /nfs/dbraw/zinc/25/57/88/341255788.db2.gz MXYDFOBUQBQWFD-CQSZACIVSA-N 1 2 323.462 2.166 10 30 DEEELO C[C@H](C(=O)OC(C)(C)C)[N@H+](C)C[C@H](O)c1ccc(C#N)cc1 ZINC000156633248 526189126 /nfs/dbraw/zinc/18/91/26/526189126.db2.gz 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ZINC000189771615 528359558 /nfs/dbraw/zinc/35/95/58/528359558.db2.gz FOFOKMIZCDDQKN-AWEZNQCLSA-N 1 2 306.435 2.351 10 30 DEEELO CCN(CCC#N)C(=O)C[N@H+]1CCC[C@H]1c1csc(C)n1 ZINC000189771615 528359561 /nfs/dbraw/zinc/35/95/61/528359561.db2.gz FOFOKMIZCDDQKN-AWEZNQCLSA-N 1 2 306.435 2.351 10 30 DEEELO C#CC1(O)CC[NH+](Cc2ccsc2Br)CC1 ZINC000708166300 1086676910 /nfs/dbraw/zinc/67/69/10/1086676910.db2.gz YJUOVZGVMSEUFI-UHFFFAOYSA-N 1 2 300.221 2.471 10 30 DEEELO C=C(C)C[C@H](C)C(=O)NC[C@H]1CCC[N@H+](Cc2ncon2)C1 ZINC000614664033 362431452 /nfs/dbraw/zinc/43/14/52/362431452.db2.gz BGLVFWJVILDCNR-UONOGXRCSA-N 1 2 306.410 2.000 10 30 DEEELO C=C(C)C[C@H](C)C(=O)NC[C@H]1CCC[N@@H+](Cc2ncon2)C1 ZINC000614664033 362431457 /nfs/dbraw/zinc/43/14/57/362431457.db2.gz BGLVFWJVILDCNR-UONOGXRCSA-N 1 2 306.410 2.000 10 30 DEEELO C=CCOCCCNC(=O)C[C@@H](c1[nH+]ccn1C)C(F)(F)F ZINC000618526844 363516759 /nfs/dbraw/zinc/51/67/59/363516759.db2.gz ZHMIARREDHOXKL-NSHDSACASA-N 1 2 319.327 2.165 10 30 DEEELO 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10 30 DEEELO C=CCCS(=O)(=O)N1CCC[C@H](c2[nH+]cc3n2CCCC3)C1 ZINC000282456864 403154996 /nfs/dbraw/zinc/15/49/96/403154996.db2.gz VXCABHBJWIKZPB-AWEZNQCLSA-N 1 2 323.462 2.305 10 30 DEEELO COc1ccc(C(=O)NCCNc2cc(C)[nH+]c(C)c2C#N)cc1 ZINC000301766951 403675693 /nfs/dbraw/zinc/67/56/93/403675693.db2.gz HPFHEOLAJDJQNA-UHFFFAOYSA-N 1 2 324.384 2.421 10 30 DEEELO C[C@@H]1CC[C@H](C(=O)N[C@@H](c2[nH+]ccn2C)C2CCOCC2)O1 ZINC000328970790 404186916 /nfs/dbraw/zinc/18/69/16/404186916.db2.gz BHOSABQLCDXKSA-MRVWCRGKSA-N 1 2 307.394 2.412 10 30 DEEELO CC(C)(C)c1cn2c([nH+]1)CC[C@@H]([NH+]=C([O-])NCC1(C)COC1)C2 ZINC000329563853 404377924 /nfs/dbraw/zinc/37/79/24/404377924.db2.gz SBTONAQBBCJMLA-GFCCVEGCSA-N 1 2 320.437 2.036 10 30 DEEELO CC(C)(C)c1cn2c([nH+]1)CC[C@@H](NC([O-])=[NH+]CC1(C)COC1)C2 ZINC000329563853 404377928 /nfs/dbraw/zinc/37/79/28/404377928.db2.gz SBTONAQBBCJMLA-GFCCVEGCSA-N 1 2 320.437 2.036 10 30 DEEELO C=C(C)COc1cc(C[N@@H+]2CCO[C@H]([C@H](C)O)C2)ccc1OC ZINC000414561844 404681763 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C=CCC1(C(=O)NCc2ccc(N(C)C)[nH+]c2)CCOCC1 ZINC000424582929 405121512 /nfs/dbraw/zinc/12/15/12/405121512.db2.gz LAQMISGLUAQFHO-UHFFFAOYSA-N 1 2 303.406 2.137 10 30 DEEELO COc1ccc(C#N)cc1C[N@@H+]1CCC[C@H]1c1ccc(=O)[nH]n1 ZINC000528793060 405741225 /nfs/dbraw/zinc/74/12/25/405741225.db2.gz LHDMZOOOGKVDFF-HNNXBMFYSA-N 1 2 310.357 2.400 10 30 DEEELO COc1ccc(C#N)cc1C[N@H+]1CCC[C@H]1c1ccc(=O)[nH]n1 ZINC000528793060 405741226 /nfs/dbraw/zinc/74/12/26/405741226.db2.gz LHDMZOOOGKVDFF-HNNXBMFYSA-N 1 2 310.357 2.400 10 30 DEEELO C=CCCC(C)(C)CNC(=O)C(=O)Nc1ccc2[nH+]ccn2c1 ZINC000635259654 406478276 /nfs/dbraw/zinc/47/82/76/406478276.db2.gz GHIVYTVRZMGJAE-UHFFFAOYSA-N 1 2 314.389 2.381 10 30 DEEELO CC(C)c1[nH]c2c([nH+]1)CC[C@H](C(=O)N1CCC(C#N)CC1)C2 ZINC000525999511 406530279 /nfs/dbraw/zinc/53/02/79/406530279.db2.gz NLCASTVVFLFBAY-ZDUSSCGKSA-N 1 2 300.406 2.400 10 30 DEEELO CC(C)c1[nH]c2c([nH+]1)C[C@@H](C(=O)N1CCC(C#N)CC1)CC2 ZINC000525999511 406530283 /nfs/dbraw/zinc/53/02/83/406530283.db2.gz NLCASTVVFLFBAY-ZDUSSCGKSA-N 1 2 300.406 2.400 10 30 DEEELO C=C[C@@](C)(CC)C(=O)N1CC[NH+](Cc2c(C)nn(C)c2C)CC1 ZINC000135051024 196441285 /nfs/dbraw/zinc/44/12/85/196441285.db2.gz GNQDFUFOJAIIQY-SFHVURJKSA-N 1 2 318.465 2.283 10 30 DEEELO O=C(NCc1ccco1)[C@H]1CCC[N@@H+]1CC#Cc1ccccc1 ZINC000192023942 225123825 /nfs/dbraw/zinc/12/38/25/225123825.db2.gz BXBFJBWASJZWCK-GOSISDBHSA-N 1 2 308.381 2.412 10 30 DEEELO O=C(NCc1ccco1)[C@H]1CCC[N@H+]1CC#Cc1ccccc1 ZINC000192023942 225123829 /nfs/dbraw/zinc/12/38/29/225123829.db2.gz BXBFJBWASJZWCK-GOSISDBHSA-N 1 2 308.381 2.412 10 30 DEEELO C=C(C)CN(CC)C(=O)[C@@H](C)[N@@H+]1CCO[C@]2(CCSC2)C1 ZINC000582603977 337112483 /nfs/dbraw/zinc/11/24/83/337112483.db2.gz HIHFKSIVGMJEMA-GDBMZVCRSA-N 1 2 312.479 2.007 10 30 DEEELO C=C(C)CN(CC)C(=O)[C@@H](C)[N@H+]1CCO[C@]2(CCSC2)C1 ZINC000582603977 337112484 /nfs/dbraw/zinc/11/24/84/337112484.db2.gz HIHFKSIVGMJEMA-GDBMZVCRSA-N 1 2 312.479 2.007 10 30 DEEELO N#CCSCC(=O)NCC[N@H+]1CCc2c(Cl)cccc2C1 ZINC000189143175 534700776 /nfs/dbraw/zinc/70/07/76/534700776.db2.gz QPPWYHHSGRKDDB-UHFFFAOYSA-N 1 2 323.849 2.071 10 30 DEEELO N#CCSCC(=O)NCC[N@@H+]1CCc2c(Cl)cccc2C1 ZINC000189143175 534700781 /nfs/dbraw/zinc/70/07/81/534700781.db2.gz QPPWYHHSGRKDDB-UHFFFAOYSA-N 1 2 323.849 2.071 10 30 DEEELO CC(=O)c1cccc(C[NH+]2CCN(c3ncccc3C#N)CC2)c1 ZINC000296649442 527354993 /nfs/dbraw/zinc/35/49/93/527354993.db2.gz XFBABVDARPKUBE-UHFFFAOYSA-N 1 2 320.396 2.478 10 30 DEEELO C=CCN(CC(F)(F)F)C(=O)[C@@H]1CCn2cc(C)[nH+]c2C1 ZINC000624859266 365572920 /nfs/dbraw/zinc/57/29/20/365572920.db2.gz DQMBIGRYMLHOJJ-LLVKDONJSA-N 1 2 301.312 2.331 10 30 DEEELO CN(C)c1cccc2c1C(=O)N(CCCn1cc[nH+]c1)[C@H]2C#N ZINC000071679337 191005240 /nfs/dbraw/zinc/00/52/40/191005240.db2.gz WLGPZJXKMZZVGG-HNNXBMFYSA-N 1 2 309.373 2.060 10 30 DEEELO C=CCCC1(CNC(=O)C[N@@H+](C)CC(=O)NC(C)C)CCCC1 ZINC000617416423 363127445 /nfs/dbraw/zinc/12/74/45/363127445.db2.gz PTKQQWLWCQMHEV-UHFFFAOYSA-N 1 2 323.481 2.086 10 30 DEEELO C=CCCC1(CNC(=O)C[N@H+](C)CC(=O)NC(C)C)CCCC1 ZINC000617416423 363127448 /nfs/dbraw/zinc/12/74/48/363127448.db2.gz PTKQQWLWCQMHEV-UHFFFAOYSA-N 1 2 323.481 2.086 10 30 DEEELO CN(C[C@@H]1CCc2[nH+]ccn2C1)C([O-])=[NH+]C[C@H]1CCCS1 ZINC000328625405 356463444 /nfs/dbraw/zinc/46/34/44/356463444.db2.gz KRCBHYUMTQBITG-QWHCGFSZSA-N 1 2 308.451 2.187 10 30 DEEELO C=CCOCCCNC(=O)Cn1c(C)[nH+]c2cc(F)c(F)cc21 ZINC000618524350 363515876 /nfs/dbraw/zinc/51/58/76/363515876.db2.gz BYLIIFWBPZAVBI-UHFFFAOYSA-N 1 2 323.343 2.332 10 30 DEEELO C=C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1noc(CCCC(=O)OC)n1 ZINC000595845709 358563009 /nfs/dbraw/zinc/56/30/09/358563009.db2.gz UWONVFYHEDIGSU-BETUJISGSA-N 1 2 305.378 2.248 10 30 DEEELO C=C1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1noc(CCCC(=O)OC)n1 ZINC000595845709 358563013 /nfs/dbraw/zinc/56/30/13/358563013.db2.gz UWONVFYHEDIGSU-BETUJISGSA-N 1 2 305.378 2.248 10 30 DEEELO CN1CC[N@H+](Cc2ccccc2)[C@@H](CNc2ncccc2C#N)C1 ZINC000596553292 358712169 /nfs/dbraw/zinc/71/21/69/358712169.db2.gz 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CCN(CCC#N)C(=O)C[N@H+]1CCc2[nH]c3ccccc3c2C1 ZINC000171620677 402602801 /nfs/dbraw/zinc/60/28/01/402602801.db2.gz PZKKGPIEKLHNIO-UHFFFAOYSA-N 1 2 310.401 2.288 10 30 DEEELO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]cc4n3CCCC4)C2)[nH]1 ZINC000282848318 403161648 /nfs/dbraw/zinc/16/16/48/403161648.db2.gz RTHZQWPJYNTOFU-ZDUSSCGKSA-N 1 2 323.400 2.439 10 30 DEEELO CN1CC[N@H+](Cc2ccccc2C#N)C[C@@H]1c1nc(C2CC2)no1 ZINC000285664570 403352719 /nfs/dbraw/zinc/35/27/19/403352719.db2.gz YQFYRJAETWJYJB-MRXNPFEDSA-N 1 2 323.400 2.307 10 30 DEEELO CN1CC[N@@H+](Cc2ccccc2C#N)C[C@@H]1c1nc(C2CC2)no1 ZINC000285664570 403352722 /nfs/dbraw/zinc/35/27/22/403352722.db2.gz YQFYRJAETWJYJB-MRXNPFEDSA-N 1 2 323.400 2.307 10 30 DEEELO Cc1cn2c([nH+]1)[C@H](CNC(=O)N(C)C[C@@H]1CCC[C@H]1O)CCC2 ZINC000328827502 404158367 /nfs/dbraw/zinc/15/83/67/404158367.db2.gz JMZBHKQLKLAKFR-SOUVJXGZSA-N 1 2 320.437 2.076 10 30 DEEELO C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)[C@H]1COCC[N@@H+]1CC1CCC1 ZINC000329534007 404368672 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C=CCOc1ccccc1C[N@H+]1CC[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000529675374 405764434 /nfs/dbraw/zinc/76/44/34/405764434.db2.gz UQIBNVKTUVFVOW-CVEARBPZSA-N 1 2 321.442 2.403 10 30 DEEELO C=CC[C@H](Cc1ccccc1)NC(=O)N[C@H]1Cc2c[nH+]cn2C1 ZINC000637223317 406219977 /nfs/dbraw/zinc/21/99/77/406219977.db2.gz KBYMVNHHTDKCGS-CVEARBPZSA-N 1 2 310.401 2.294 10 30 DEEELO C=CCn1c(C)cc(C(=O)C[N@@H+](CCOC)[C@@H]2CCOC2)c1C ZINC000490072327 406449731 /nfs/dbraw/zinc/44/97/31/406449731.db2.gz MMOUXJISMLUVJS-MRXNPFEDSA-N 1 2 320.433 2.211 10 30 DEEELO C=CCn1c(C)cc(C(=O)C[N@H+](CCOC)[C@@H]2CCOC2)c1C ZINC000490072327 406449734 /nfs/dbraw/zinc/44/97/34/406449734.db2.gz MMOUXJISMLUVJS-MRXNPFEDSA-N 1 2 320.433 2.211 10 30 DEEELO COc1c(N)[nH+]cnc1Nc1ccc(Br)cc1C#N ZINC000133046034 196307265 /nfs/dbraw/zinc/30/72/65/196307265.db2.gz CTEHFXHIKMLXSH-UHFFFAOYSA-N 1 2 320.150 2.445 10 30 DEEELO Cn1ncc2c1C[C@H](C(=O)NC[C@H]1CCCn3cc[nH+]c31)CC2 ZINC000328693850 225785034 /nfs/dbraw/zinc/78/50/34/225785034.db2.gz 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DEEELO CN(C)c1cccc2c1C(=O)N(CCCn1cc[nH+]c1)[C@@H]2C#N ZINC000071679336 191005730 /nfs/dbraw/zinc/00/57/30/191005730.db2.gz WLGPZJXKMZZVGG-OAHLLOKOSA-N 1 2 309.373 2.060 10 30 DEEELO Cc1cc(N2CC[C@@H]([N@H+](C)Cc3ncccn3)C2)c(C#N)c(C)n1 ZINC000328623611 356463101 /nfs/dbraw/zinc/46/31/01/356463101.db2.gz BYQYBSCDRBNAAU-OAHLLOKOSA-N 1 2 322.416 2.071 10 30 DEEELO Cc1cc(N2CC[C@@H]([N@@H+](C)Cc3ncccn3)C2)c(C#N)c(C)n1 ZINC000328623611 356463107 /nfs/dbraw/zinc/46/31/07/356463107.db2.gz BYQYBSCDRBNAAU-OAHLLOKOSA-N 1 2 322.416 2.071 10 30 DEEELO C=C[C@H](C(=O)OC)[N@@H+]1CCCN(c2ccc(F)c(F)c2)CC1 ZINC000585753731 357352957 /nfs/dbraw/zinc/35/29/57/357352957.db2.gz JGIMLZRCIWBWLT-OAHLLOKOSA-N 1 2 310.344 2.205 10 30 DEEELO C=C[C@H](C(=O)OC)[N@H+]1CCCN(c2ccc(F)c(F)c2)CC1 ZINC000585753731 357352960 /nfs/dbraw/zinc/35/29/60/357352960.db2.gz JGIMLZRCIWBWLT-OAHLLOKOSA-N 1 2 310.344 2.205 10 30 DEEELO COc1cc(CN2C[C@H](OC)C[C@H]2c2[nH]cc[nH+]2)ccc1C#N ZINC000591633682 357745914 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133361183 /nfs/dbraw/zinc/36/11/83/133361183.db2.gz SPMPNQPAZYCJMG-WMZOPIPTSA-N 1 2 313.376 2.313 10 30 DEEELO N#Cc1ccccc1Cn1cccc1C[N@@H+]1C[C@@H](F)C[C@H]1CO ZINC000372641220 133361184 /nfs/dbraw/zinc/36/11/84/133361184.db2.gz SPMPNQPAZYCJMG-WMZOPIPTSA-N 1 2 313.376 2.313 10 30 DEEELO Cc1nnc([C@@H]([NH2+]Cc2cc(C#N)n(C)c2)c2ccccc2)[nH]1 ZINC000190942236 145050609 /nfs/dbraw/zinc/05/06/09/145050609.db2.gz XTDWZYQCHIYZNW-INIZCTEOSA-N 1 2 306.373 2.203 10 30 DEEELO N#Cc1cc(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)ccn1 ZINC000192887948 145080169 /nfs/dbraw/zinc/08/01/69/145080169.db2.gz LLELXILKHOFSKG-UHFFFAOYSA-N 1 2 322.368 2.038 10 30 DEEELO C=CCN(CC=C)C(=O)C[N@H+]1CCc2c(cccc2[N+](=O)[O-])C1 ZINC000153051789 402124321 /nfs/dbraw/zinc/12/43/21/402124321.db2.gz ZLVIMSYQUKUPRA-UHFFFAOYSA-N 1 2 315.373 2.154 10 30 DEEELO C=CCN(CC=C)C(=O)C[N@@H+]1CCc2c(cccc2[N+](=O)[O-])C1 ZINC000153051789 402124323 /nfs/dbraw/zinc/12/43/23/402124323.db2.gz ZLVIMSYQUKUPRA-UHFFFAOYSA-N 1 2 315.373 2.154 10 30 DEEELO 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/nfs/dbraw/zinc/70/53/63/402705363.db2.gz PKDWAMUUVQEGCV-KGLIPLIRSA-N 1 2 319.453 2.078 10 30 DEEELO C=C(C)C[C@H](C)C(=O)NC[C@H]1CCCN1c1cc(NC)[nH+]cn1 ZINC000184262289 402831406 /nfs/dbraw/zinc/83/14/06/402831406.db2.gz LRGTZMOCCFIOKR-UONOGXRCSA-N 1 2 317.437 2.206 10 30 DEEELO C=C(C)C[C@H](C)C(=O)NC[C@H]1CCCN1c1cc(NC)nc[nH+]1 ZINC000184262289 402831407 /nfs/dbraw/zinc/83/14/07/402831407.db2.gz LRGTZMOCCFIOKR-UONOGXRCSA-N 1 2 317.437 2.206 10 30 DEEELO CN1CC[N@H+](Cc2ccccc2C#N)C[C@H]1c1nc(C2CC2)no1 ZINC000285664566 403352290 /nfs/dbraw/zinc/35/22/90/403352290.db2.gz YQFYRJAETWJYJB-INIZCTEOSA-N 1 2 323.400 2.307 10 30 DEEELO CN1CC[N@@H+](Cc2ccccc2C#N)C[C@H]1c1nc(C2CC2)no1 ZINC000285664566 403352294 /nfs/dbraw/zinc/35/22/94/403352294.db2.gz YQFYRJAETWJYJB-INIZCTEOSA-N 1 2 323.400 2.307 10 30 DEEELO C=CCOCC(=O)N[C@@H]1CC[N@@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000343299720 403531184 /nfs/dbraw/zinc/53/11/84/403531184.db2.gz MRYFWRQZIBWPOT-GDBMZVCRSA-N 1 2 310.344 2.029 10 30 DEEELO C=CCOCC(=O)N[C@@H]1CC[N@H+](C)[C@@H]1c1ccc(F)c(F)c1 ZINC000343299720 403531190 /nfs/dbraw/zinc/53/11/90/403531190.db2.gz MRYFWRQZIBWPOT-GDBMZVCRSA-N 1 2 310.344 2.029 10 30 DEEELO Cc1cn2c([nH+]1)[C@H](CNC(=O)N1CCC([C@@H](C)O)CC1)CCC2 ZINC000328651907 404124476 /nfs/dbraw/zinc/12/44/76/404124476.db2.gz KCQCDTHOSWTGSJ-HIFRSBDPSA-N 1 2 320.437 2.076 10 30 DEEELO C[C@@H]1CC(CNC(=O)NC[C@@H]2CCCn3cc[nH+]c32)C[C@@H](C)O1 ZINC000329338114 404307117 /nfs/dbraw/zinc/30/71/17/404307117.db2.gz QGBDMTOROCBTII-NFAWXSAZSA-N 1 2 320.437 2.468 10 30 DEEELO C=C(C)C[N@@H+](CC(=O)NC(C)(C)CC)Cc1ccc(CO)o1 ZINC000352818902 404645654 /nfs/dbraw/zinc/64/56/54/404645654.db2.gz VIAOWKXFQXKNDW-UHFFFAOYSA-N 1 2 308.422 2.455 10 30 DEEELO C=C(C)C[N@H+](CC(=O)NC(C)(C)CC)Cc1ccc(CO)o1 ZINC000352818902 404645655 /nfs/dbraw/zinc/64/56/55/404645655.db2.gz VIAOWKXFQXKNDW-UHFFFAOYSA-N 1 2 308.422 2.455 10 30 DEEELO C#CCN(C(=O)NCc1ccc(-n2cc[nH+]c2)nc1)C1CCCC1 ZINC000365950248 404747156 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N#Cc1ccncc1C(=O)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000358474028 147140438 /nfs/dbraw/zinc/14/04/38/147140438.db2.gz VCPPWVACGKZYDI-UHFFFAOYSA-N 1 2 317.352 2.128 10 30 DEEELO CO[C@H]1C[N@H+](CC(=O)Nc2oc(C)c(C)c2C#N)CC[C@H]1C ZINC000251593048 286073411 /nfs/dbraw/zinc/07/34/11/286073411.db2.gz FOKTXKHFIWLMCX-YGRLFVJLSA-N 1 2 305.378 2.063 10 30 DEEELO CO[C@H]1C[N@@H+](CC(=O)Nc2oc(C)c(C)c2C#N)CC[C@H]1C ZINC000251593048 286073413 /nfs/dbraw/zinc/07/34/13/286073413.db2.gz FOKTXKHFIWLMCX-YGRLFVJLSA-N 1 2 305.378 2.063 10 30 DEEELO N#Cc1cnc(N2CC[NH+](Cc3ccccc3Cl)CC2)cn1 ZINC000127511945 401738511 /nfs/dbraw/zinc/73/85/11/401738511.db2.gz WMPITCVUQTVKBZ-UHFFFAOYSA-N 1 2 313.792 2.324 10 30 DEEELO C=C(C)COc1cccc(NC(=O)NC[C@H]2C[N@H+](C)CCO2)c1 ZINC000150839077 401998842 /nfs/dbraw/zinc/99/88/42/401998842.db2.gz WSNFYKNBCBOOFJ-INIZCTEOSA-N 1 2 319.405 2.094 10 30 DEEELO C=C(C)COc1cccc(NC(=O)NC[C@H]2C[N@@H+](C)CCO2)c1 ZINC000150839077 401998844 /nfs/dbraw/zinc/99/88/44/401998844.db2.gz WSNFYKNBCBOOFJ-INIZCTEOSA-N 1 2 319.405 2.094 10 30 DEEELO N#CCc1cccc(C(=O)NCc2cccnc2-n2cc[nH+]c2)c1 ZINC000052408464 402042371 /nfs/dbraw/zinc/04/23/71/402042371.db2.gz GPHALUHKNBICEY-UHFFFAOYSA-N 1 2 317.352 2.263 10 30 DEEELO N#Cc1ccc(OC2C[NH+](C[C@@H](O)c3ccccc3F)C2)cc1 ZINC000158554279 402308209 /nfs/dbraw/zinc/30/82/09/402308209.db2.gz XNTHIDPAVUIKNB-GOSISDBHSA-N 1 2 312.344 2.494 10 30 DEEELO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@@H+]1Cc1ccc(C#N)cc1F ZINC000191170310 402647516 /nfs/dbraw/zinc/64/75/16/402647516.db2.gz KEZLBQMNLIVHRW-XPKDYRNWSA-N 1 2 302.349 2.471 10 30 DEEELO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@H+]1Cc1ccc(C#N)cc1F ZINC000191170310 402647518 /nfs/dbraw/zinc/64/75/18/402647518.db2.gz KEZLBQMNLIVHRW-XPKDYRNWSA-N 1 2 302.349 2.471 10 30 DEEELO N#Cc1ccc2[nH+]cc(C=Cc3nc4cnccc4c(=O)[nH]3)n2c1 ZINC000255223494 402682219 /nfs/dbraw/zinc/68/22/19/402682219.db2.gz JZMDPHOHTXIYMR-IHWYPQMZSA-N 1 2 314.308 2.420 10 30 DEEELO C#CCCCNC(=O)N1CCC[N@@H+](Cc2csc(C)n2)CC1 ZINC000174080975 402726172 /nfs/dbraw/zinc/72/61/72/402726172.db2.gz MOVANTXTDOZXBG-UHFFFAOYSA-N 1 2 320.462 2.082 10 30 DEEELO C#CCCCNC(=O)N1CCC[N@H+](Cc2csc(C)n2)CC1 ZINC000174080975 402726175 /nfs/dbraw/zinc/72/61/75/402726175.db2.gz MOVANTXTDOZXBG-UHFFFAOYSA-N 1 2 320.462 2.082 10 30 DEEELO C=C(C)COc1cc(C[N@H+]2CC(=O)N(C)[C@H](C)C2)ccc1OC ZINC000282864073 403163049 /nfs/dbraw/zinc/16/30/49/403163049.db2.gz XMDVWKYBRQCLTF-CQSZACIVSA-N 1 2 318.417 2.313 10 30 DEEELO C=C(C)COc1cc(C[N@@H+]2CC(=O)N(C)[C@H](C)C2)ccc1OC ZINC000282864073 403163051 /nfs/dbraw/zinc/16/30/51/403163051.db2.gz XMDVWKYBRQCLTF-CQSZACIVSA-N 1 2 318.417 2.313 10 30 DEEELO C=CCOCC(=O)N[C@H]1CC[N@@H+](C)[C@H]1c1ccc(F)c(F)c1 ZINC000343299735 403531302 /nfs/dbraw/zinc/53/13/02/403531302.db2.gz MRYFWRQZIBWPOT-HOCLYGCPSA-N 1 2 310.344 2.029 10 30 DEEELO C=CCOCC(=O)N[C@H]1CC[N@H+](C)[C@H]1c1ccc(F)c(F)c1 ZINC000343299735 403531306 /nfs/dbraw/zinc/53/13/06/403531306.db2.gz MRYFWRQZIBWPOT-HOCLYGCPSA-N 1 2 310.344 2.029 10 30 DEEELO C=CCNC(=O)CN1CC[NH+](Cc2cccc(C(F)F)c2)CC1 ZINC000347964429 403982185 /nfs/dbraw/zinc/98/21/85/403982185.db2.gz CZIKQIRVYOOCNT-UHFFFAOYSA-N 1 2 323.387 2.044 10 30 DEEELO C=CCNC(=O)C[NH+]1CCN(Cc2cccc(C(F)F)c2)CC1 ZINC000347964429 403982189 /nfs/dbraw/zinc/98/21/89/403982189.db2.gz CZIKQIRVYOOCNT-UHFFFAOYSA-N 1 2 323.387 2.044 10 30 DEEELO CCCc1noc(C[N@@H+]2CC[C@H](n3ccc(NC(C)=O)n3)C2)n1 ZINC000328638457 404122375 /nfs/dbraw/zinc/12/23/75/404122375.db2.gz WKHPDHOQQPLFTI-LBPRGKRZSA-N 1 2 318.381 2.274 10 30 DEEELO CCCc1noc(C[N@H+]2CC[C@H](n3ccc(NC(C)=O)n3)C2)n1 ZINC000328638457 404122380 /nfs/dbraw/zinc/12/23/80/404122380.db2.gz WKHPDHOQQPLFTI-LBPRGKRZSA-N 1 2 318.381 2.274 10 30 DEEELO Cc1cn2c([nH+]1)[C@H](CNC(=O)N[C@H](C)C1CCOCC1)CCC2 ZINC000328647804 404122736 /nfs/dbraw/zinc/12/27/36/404122736.db2.gz HSPUJHOGCICSCA-HIFRSBDPSA-N 1 2 320.437 2.388 10 30 DEEELO Cc1cn2c([nH+]1)[C@H](CNC(=O)N(C)C[C@@H]1CCCOC1)CCC2 ZINC000328657648 404124870 /nfs/dbraw/zinc/12/48/70/404124870.db2.gz PLINBANZBMWKNI-GJZGRUSLSA-N 1 2 320.437 2.341 10 30 DEEELO C=CCN1CC[C@H]([N@H+](C)Cc2cncc(C(F)(F)F)c2)C1=O ZINC000361393519 405052612 /nfs/dbraw/zinc/05/26/12/405052612.db2.gz XRRAXFDHPLTNQV-ZDUSSCGKSA-N 1 2 313.323 2.319 10 30 DEEELO C=CCN1CC[C@H]([N@@H+](C)Cc2cncc(C(F)(F)F)c2)C1=O ZINC000361393519 405052614 /nfs/dbraw/zinc/05/26/14/405052614.db2.gz XRRAXFDHPLTNQV-ZDUSSCGKSA-N 1 2 313.323 2.319 10 30 DEEELO CC#CCN(C)C(=O)NCC[N@@H+]1CCc2c(Cl)cccc2C1 ZINC000458674888 405536667 /nfs/dbraw/zinc/53/66/67/405536667.db2.gz FQOMIHBHPKVCKI-UHFFFAOYSA-N 1 2 319.836 2.363 10 30 DEEELO CC#CCN(C)C(=O)NCC[N@H+]1CCc2c(Cl)cccc2C1 ZINC000458674888 405536673 /nfs/dbraw/zinc/53/66/73/405536673.db2.gz FQOMIHBHPKVCKI-UHFFFAOYSA-N 1 2 319.836 2.363 10 30 DEEELO C=CCOc1ccc(CNC(=O)NCCc2cn(C)c[nH+]2)cc1 ZINC000458764025 405577239 /nfs/dbraw/zinc/57/72/39/405577239.db2.gz IXKXFQZHKDYJNY-UHFFFAOYSA-N 1 2 314.389 2.027 10 30 DEEELO C=CCN(CC1CCCCC1)C(=O)NC[C@H]1COCC[N@H+]1C ZINC000637446686 406309840 /nfs/dbraw/zinc/30/98/40/406309840.db2.gz LHRREKKXNHCBGD-INIZCTEOSA-N 1 2 309.454 2.095 10 30 DEEELO C=CCN(CC1CCCCC1)C(=O)NC[C@H]1COCC[N@@H+]1C ZINC000637446686 406309843 /nfs/dbraw/zinc/30/98/43/406309843.db2.gz LHRREKKXNHCBGD-INIZCTEOSA-N 1 2 309.454 2.095 10 30 DEEELO C=CCC(CC=C)C(=O)N1CCCC[C@H]1C[NH+]1CCOCC1 ZINC000132368724 196249671 /nfs/dbraw/zinc/24/96/71/196249671.db2.gz VMZPEASDQLJAHI-KRWDZBQOSA-N 1 2 306.450 2.468 10 30 DEEELO C=C[C@@H]1OCC[C@H]1NC(=O)NCc1cn2cc(Cl)ccc2[nH+]1 ZINC000570655437 332792614 /nfs/dbraw/zinc/79/26/14/332792614.db2.gz COFOYUKYGLXMQU-OLZOCXBDSA-N 1 2 320.780 2.130 10 30 DEEELO COC[C@@H]1C[N@H+](CC#Cc2ccc(C(F)(F)F)cc2)CCO1 ZINC000177293483 337154698 /nfs/dbraw/zinc/15/46/98/337154698.db2.gz MYALSCQMFRISJX-HNNXBMFYSA-N 1 2 313.319 2.404 10 30 DEEELO COC[C@@H]1C[N@@H+](CC#Cc2ccc(C(F)(F)F)cc2)CCO1 ZINC000177293483 337154699 /nfs/dbraw/zinc/15/46/99/337154699.db2.gz MYALSCQMFRISJX-HNNXBMFYSA-N 1 2 313.319 2.404 10 30 DEEELO C=CC[N@H+]1C[C@H]2CON[C@@]2(c2cccc(Br)c2)C1 ZINC000584641336 337380054 /nfs/dbraw/zinc/38/00/54/337380054.db2.gz QSOHAMAQPPMRRN-GXTWGEPZSA-N 1 2 309.207 2.297 10 30 DEEELO C=CC[N@@H+]1C[C@H]2CON[C@@]2(c2cccc(Br)c2)C1 ZINC000584641336 337380053 /nfs/dbraw/zinc/38/00/53/337380053.db2.gz QSOHAMAQPPMRRN-GXTWGEPZSA-N 1 2 309.207 2.297 10 30 DEEELO CC#CCNC(=O)N[C@H]1CCC[N@H+](Cc2c(F)cccc2F)C1 ZINC000135386614 341238338 /nfs/dbraw/zinc/23/83/38/341238338.db2.gz MPCALFPZMJRKSY-ZDUSSCGKSA-N 1 2 321.371 2.252 10 30 DEEELO CC#CCNC(=O)N[C@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1 ZINC000135386614 341238339 /nfs/dbraw/zinc/23/83/39/341238339.db2.gz MPCALFPZMJRKSY-ZDUSSCGKSA-N 1 2 321.371 2.252 10 30 DEEELO C=C(C)C[C@@H](C)C(=O)N(CCn1cc[nH+]c1)Cc1cnn(C)c1 ZINC000567478212 341609287 /nfs/dbraw/zinc/60/92/87/341609287.db2.gz JOGAXWILFFPDRF-OAHLLOKOSA-N 1 2 315.421 2.248 10 30 DEEELO Cc1nsc(NC(=O)N[C@@H]2C[C@H](C)n3cc[nH+]c32)c1C#N ZINC000333802664 518194441 /nfs/dbraw/zinc/19/44/41/518194441.db2.gz DPODHVXOHVFRCJ-OIBJUYFYSA-N 1 2 302.363 2.347 10 30 DEEELO CC(=O)c1cccc(C[NH+]2CCN(c3cccc(C#N)n3)CC2)c1 ZINC000450749010 534888877 /nfs/dbraw/zinc/88/88/77/534888877.db2.gz WOSVJPBAIIXKFV-UHFFFAOYSA-N 1 2 320.396 2.478 10 30 DEEELO CC(=O)c1ccc(C[NH+]2CCN(c3ncccc3C#N)CC2)cc1 ZINC000296614762 527276623 /nfs/dbraw/zinc/27/66/23/527276623.db2.gz UJTPNNKYHXHYNN-UHFFFAOYSA-N 1 2 320.396 2.478 10 30 DEEELO C=CCC[C@@H](C(=O)NC[C@@H]1C[N@H+](C)CCO1)c1ccccc1 ZINC000249531049 527424050 /nfs/dbraw/zinc/42/40/50/527424050.db2.gz AZCWATBROSFEKZ-IAGOWNOFSA-N 1 2 302.418 2.183 10 30 DEEELO C=CCC[C@@H](C(=O)NC[C@@H]1C[N@@H+](C)CCO1)c1ccccc1 ZINC000249531049 527424056 /nfs/dbraw/zinc/42/40/56/527424056.db2.gz AZCWATBROSFEKZ-IAGOWNOFSA-N 1 2 302.418 2.183 10 30 DEEELO C=CCC1(C(=O)N2CCC[C@@H](c3[nH+]ccn3C)C2)CCOCC1 ZINC000424815234 635967158 /nfs/dbraw/zinc/96/71/58/635967158.db2.gz XHDWJGDLZTWTEA-OAHLLOKOSA-N 1 2 317.433 2.499 10 30 DEEELO COCCN(Cc1c[nH+]c2ccc(C#N)cn12)CC(F)(F)F ZINC000092645702 185331147 /nfs/dbraw/zinc/33/11/47/185331147.db2.gz NVRSYJAGKBTYKJ-UHFFFAOYSA-N 1 2 312.295 2.217 10 30 DEEELO CCCn1cc[nH+]c1CCCN(C)C(=O)c1cc(C#N)cn1C ZINC000190435208 282320534 /nfs/dbraw/zinc/32/05/34/282320534.db2.gz HKKGSYTWAADKCR-UHFFFAOYSA-N 1 2 313.405 2.208 10 30 DEEELO C=C(C)[C@@H](CO)[N@H+]1CCC[C@@H]1c1nc(C(=O)OCC)cs1 ZINC000616879685 362957083 /nfs/dbraw/zinc/95/70/83/362957083.db2.gz JBFYIGNKQCRNDR-CHWSQXEVSA-N 1 2 310.419 2.394 10 30 DEEELO C=C(C)[C@@H](CO)[N@@H+]1CCC[C@@H]1c1nc(C(=O)OCC)cs1 ZINC000616879685 362957086 /nfs/dbraw/zinc/95/70/86/362957086.db2.gz JBFYIGNKQCRNDR-CHWSQXEVSA-N 1 2 310.419 2.394 10 30 DEEELO CC(=O)N1CCC[C@H](C(=O)Nc2ccc3[nH+]c(C)cn3c2)C1 ZINC000328799260 539911275 /nfs/dbraw/zinc/91/12/75/539911275.db2.gz XMLSSFLRFWKXRT-ZDUSSCGKSA-N 1 2 300.362 2.489 10 30 DEEELO C[C@H](CNC(=O)N[C@@H]1CC[C@@H]2CCC[C@H]2C1)[NH+]1CCOCC1 ZINC000329803906 539930198 /nfs/dbraw/zinc/93/01/98/539930198.db2.gz JYYFIEGCQMDXNW-FXUDXRNXSA-N 1 2 309.454 2.180 10 30 DEEELO 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