smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCN(Cc1cccc(C#N)c1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000065930116 1068945175 /nfs/dbraw/zinc/94/51/75/1068945175.db2.gz ZTWBEHVEFOGJTQ-UHFFFAOYSA-N 0 3 423.477 -0.104 20 30 HBEDHN COC[C@](C)(CCO)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000430991568 1068567711 /nfs/dbraw/zinc/56/77/11/1068567711.db2.gz GKMCXYIVIIZNSL-IBGZPJMESA-N 0 3 424.523 -0.232 20 30 HBEDHN COC[C@@](C)(CCO)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000430991569 1068567489 /nfs/dbraw/zinc/56/74/89/1068567489.db2.gz GKMCXYIVIIZNSL-LJQANCHMSA-N 0 3 424.523 -0.232 20 30 HBEDHN Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NCCN1CCN(C)C(C)(C)C1 ZINC000443118913 1070972651 /nfs/dbraw/zinc/97/26/51/1070972651.db2.gz OYVFDSHIEHMINQ-UHFFFAOYSA-N 0 3 424.509 0.528 20 30 HBEDHN CN1CCN(CCNC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1(C)C ZINC000443123785 1070973222 /nfs/dbraw/zinc/97/32/22/1070973222.db2.gz OLEYTXRFZILRTB-UHFFFAOYSA-N 0 3 424.509 0.279 20 30 HBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@@H](CO)[C@H]2CCCO2)CC1 ZINC000447901617 1069019108 /nfs/dbraw/zinc/01/91/08/1069019108.db2.gz CKYFEJLPESUGSL-DLBZAZTESA-N 0 3 422.507 -0.479 20 30 HBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@H](CO)[C@H]2CCCO2)CC1 ZINC000447901618 1069019539 /nfs/dbraw/zinc/01/95/39/1069019539.db2.gz CKYFEJLPESUGSL-IAGOWNOFSA-N 0 3 422.507 -0.479 20 30 HBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@@H](CO)[C@@H]2CCCO2)CC1 ZINC000447901619 1069019253 /nfs/dbraw/zinc/01/92/53/1069019253.db2.gz CKYFEJLPESUGSL-IRXDYDNUSA-N 0 3 422.507 -0.479 20 30 HBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN[C@H](CO)[C@@H]2CCCO2)CC1 ZINC000447901620 1069019499 /nfs/dbraw/zinc/01/94/99/1069019499.db2.gz CKYFEJLPESUGSL-SJORKVTESA-N 0 3 422.507 -0.479 20 30 HBEDHN C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](O)CN2CCc3ccccc3C2)C1=O ZINC000448285980 1069039648 /nfs/dbraw/zinc/03/96/48/1069039648.db2.gz RYIBSYRNVUUZAI-MRXNPFEDSA-N 0 3 400.435 -0.501 20 30 HBEDHN C=C(C)CN1CCC(NC(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)CC1 ZINC000467008182 1069243054 /nfs/dbraw/zinc/24/30/54/1069243054.db2.gz BBFUROWTNPLUKL-UHFFFAOYSA-N 0 3 405.503 -0.301 20 30 HBEDHN COCCN1CCC(NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1 ZINC000477611189 1069592030 /nfs/dbraw/zinc/59/20/30/1069592030.db2.gz AQGFDLVDIAIPPW-UHFFFAOYSA-N 0 3 400.483 -0.171 20 30 HBEDHN COCCN1CCC(NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1 ZINC000477626718 1069593220 /nfs/dbraw/zinc/59/32/20/1069593220.db2.gz MEBDJJCSIAQBDH-UHFFFAOYSA-N 0 3 400.483 -0.171 20 30 HBEDHN COCCN1CCC(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1 ZINC000477627966 1068529433 /nfs/dbraw/zinc/52/94/33/1068529433.db2.gz RKNRCBPKBWOAOK-UHFFFAOYSA-N 0 3 400.483 -0.171 20 30 HBEDHN COCCN1CCC(NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000477648303 1069595632 /nfs/dbraw/zinc/59/56/32/1069595632.db2.gz AZHOHRPAPXGWEH-UHFFFAOYSA-N 0 3 400.483 -0.171 20 30 HBEDHN COCCN1CCC(NC(=O)C(=O)N2CCN(c3c(C#N)c(C)nn3C)CC2)CC1 ZINC000477655840 1069596869 /nfs/dbraw/zinc/59/68/69/1069596869.db2.gz ZMUSFQUPXPYKSU-UHFFFAOYSA-N 0 3 417.514 -0.524 20 30 HBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CN3CCN2CCC3)CC1 ZINC000478979459 1069929070 /nfs/dbraw/zinc/92/90/70/1069929070.db2.gz XNQFDOXLQHTJLH-KRWDZBQOSA-N 0 3 403.508 -0.219 20 30 HBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2CN3CCN2CCC3)CC1 ZINC000478979460 1068697640 /nfs/dbraw/zinc/69/76/40/1068697640.db2.gz XNQFDOXLQHTJLH-QGZVFWFLSA-N 0 3 403.508 -0.219 20 30 HBEDHN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CN4CCN3CCC4)CC2)cc1 ZINC000479313155 1069970462 /nfs/dbraw/zinc/97/04/62/1069970462.db2.gz IPHHFRDHASFYFZ-GOSISDBHSA-N 0 3 403.508 -0.219 20 30 HBEDHN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CN4CCN3CCC4)CC2)cc1 ZINC000479313158 1069970515 /nfs/dbraw/zinc/97/05/15/1069970515.db2.gz IPHHFRDHASFYFZ-SFHVURJKSA-N 0 3 403.508 -0.219 20 30 HBEDHN C[C@]1(C(N)=O)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000483277318 1070330082 /nfs/dbraw/zinc/33/00/82/1070330082.db2.gz DGPCZGOUIGYNOS-IBGZPJMESA-N 0 3 419.507 -0.412 20 30 HBEDHN C[C@@]1(C(N)=O)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000483277319 1070329602 /nfs/dbraw/zinc/32/96/02/1070329602.db2.gz DGPCZGOUIGYNOS-LJQANCHMSA-N 0 3 419.507 -0.412 20 30 HBEDHN C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C[C@H]1CO ZINC000484706355 1070397454 /nfs/dbraw/zinc/39/74/54/1070397454.db2.gz ZLDDEZXUNHCCEA-WBVHZDCISA-N 0 3 406.508 -0.049 20 30 HBEDHN CN1CCN(CCNC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1(C)C ZINC000496304801 1071750002 /nfs/dbraw/zinc/75/00/02/1071750002.db2.gz GWJXMHIQYWQLHY-UHFFFAOYSA-N 0 3 413.526 -0.256 20 30 HBEDHN CN1CCN(CCNC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1(C)C ZINC000496367983 1071752773 /nfs/dbraw/zinc/75/27/73/1071752773.db2.gz YDBCPFXVRWFJGU-UHFFFAOYSA-N 0 3 413.526 -0.256 20 30 HBEDHN CN1CCN(CCNC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1(C)C ZINC000496368059 1071752836 /nfs/dbraw/zinc/75/28/36/1071752836.db2.gz YIKUXZYATWRKIQ-UHFFFAOYSA-N 0 3 413.526 -0.256 20 30 HBEDHN CN1CCN(CCNC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1(C)C ZINC000496374024 1071752515 /nfs/dbraw/zinc/75/25/15/1071752515.db2.gz CLTONOQVOGKGSL-UHFFFAOYSA-N 0 3 413.526 -0.256 20 30 HBEDHN CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCC(O)(CN3CCOCC3)CC2)CC1 ZINC000501102090 1069551131 /nfs/dbraw/zinc/55/11/31/1069551131.db2.gz UJPKGHHDVKECJN-IBGZPJMESA-N 0 3 407.559 -0.162 20 30 HBEDHN CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCC(O)(CN3CCOCC3)CC2)CC1 ZINC000501102091 1069551009 /nfs/dbraw/zinc/55/10/09/1069551009.db2.gz UJPKGHHDVKECJN-LJQANCHMSA-N 0 3 407.559 -0.162 20 30 HBEDHN Cc1cc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)nn1CCC#N ZINC000504453508 1069581100 /nfs/dbraw/zinc/58/11/00/1069581100.db2.gz MTCHQAAZJSXVCS-UHFFFAOYSA-N 0 3 401.471 -0.190 20 30 HBEDHN Cc1cc(NC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)nn1CCC#N ZINC000505055212 1069750408 /nfs/dbraw/zinc/75/04/08/1069750408.db2.gz PFJOYCYVBXVUCS-HNNXBMFYSA-N 0 3 401.471 -0.191 20 30 HBEDHN Cc1cc(NC(=O)C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)nn1CCC#N ZINC000505055215 1069580971 /nfs/dbraw/zinc/58/09/71/1069580971.db2.gz PFJOYCYVBXVUCS-OAHLLOKOSA-N 0 3 401.471 -0.191 20 30 HBEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000508946661 1069363459 /nfs/dbraw/zinc/36/34/59/1069363459.db2.gz AXTIHSBNWANBMY-UHFFFAOYSA-N 0 3 423.477 -0.104 20 30 HBEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000508963322 1069370571 /nfs/dbraw/zinc/37/05/71/1069370571.db2.gz HZNZGXGIUWHNBB-UHFFFAOYSA-N 0 3 423.477 -0.104 20 30 HBEDHN COCCCN(C)CCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000509710222 1071225723 /nfs/dbraw/zinc/22/57/23/1071225723.db2.gz CKNLMWGYFANOHP-UHFFFAOYSA-N 0 3 405.503 -0.667 20 30 HBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnnn3CCN(C)C)CC2)o1 ZINC000510069597 1068228352 /nfs/dbraw/zinc/22/83/52/1068228352.db2.gz CQIKHNKNSYTZJB-UHFFFAOYSA-N 0 3 405.488 -0.156 20 30 HBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN[C@@H]3CCCC[C@@H]3NS(C)(=O)=O)CC2)o1 ZINC000510767682 1068569526 /nfs/dbraw/zinc/56/95/26/1068569526.db2.gz RSVPVCOZAGETBA-CABCVRRESA-N 0 3 424.527 -0.047 20 30 HBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN[C@H]3CCCC[C@@H]3NS(C)(=O)=O)CC2)o1 ZINC000510767701 1068569437 /nfs/dbraw/zinc/56/94/37/1068569437.db2.gz RSVPVCOZAGETBA-GJZGRUSLSA-N 0 3 424.527 -0.047 20 30 HBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN[C@@H]3CCCC[C@H]3NS(C)(=O)=O)CC2)o1 ZINC000510767703 1068569277 /nfs/dbraw/zinc/56/92/77/1068569277.db2.gz RSVPVCOZAGETBA-HUUCEWRRSA-N 0 3 424.527 -0.047 20 30 HBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN[C@H]3CCCC[C@H]3NS(C)(=O)=O)CC2)o1 ZINC000510767705 1068569607 /nfs/dbraw/zinc/56/96/07/1068569607.db2.gz RSVPVCOZAGETBA-LSDHHAIUSA-N 0 3 424.527 -0.047 20 30 HBEDHN C=CCN1CCC(NC(=O)C(=O)N2CCN(Cc3nc(COC)no3)CC2)CC1 ZINC000514307882 1069811488 /nfs/dbraw/zinc/81/14/88/1069811488.db2.gz QJRRXUTWBQTRJP-UHFFFAOYSA-N 0 3 406.487 -0.373 20 30 HBEDHN C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C1CCN(C)CC1 ZINC000516832378 1070057289 /nfs/dbraw/zinc/05/72/89/1070057289.db2.gz UBQHQLOWWYRPEH-UHFFFAOYSA-N 0 3 412.519 -0.285 20 30 HBEDHN CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C1CCN(C)CC1 ZINC000516832387 1070057341 /nfs/dbraw/zinc/05/73/41/1070057341.db2.gz VJXZBSAODNYUMF-UHFFFAOYSA-N 0 3 414.535 -0.062 20 30 HBEDHN CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C1CCN(C)CC1 ZINC000517993142 1070166512 /nfs/dbraw/zinc/16/65/12/1070166512.db2.gz GANYNYANCOJDNY-UHFFFAOYSA-N 0 3 414.535 -0.061 20 30 HBEDHN C=CCN1CCC(NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)CC1 ZINC000518024102 1070171269 /nfs/dbraw/zinc/17/12/69/1070171269.db2.gz VESDHXMVIRRYGG-UHFFFAOYSA-N 0 3 414.576 -0.544 20 30 HBEDHN Cn1nccc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(C2CCN(C)CC2)c1=O ZINC000518724292 1069218470 /nfs/dbraw/zinc/21/84/70/1069218470.db2.gz SIVHKPPRSHGQQI-UHFFFAOYSA-N 0 3 412.519 -0.308 20 30 HBEDHN CN(C)CCN(Cc1cccc(C#N)c1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000518803922 1070287862 /nfs/dbraw/zinc/28/78/62/1070287862.db2.gz RXOYQQXRZXXUDP-UHFFFAOYSA-N 0 3 423.477 -0.104 20 30 HBEDHN C=C(C)CN1CCC(NC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1 ZINC000519285972 1070344180 /nfs/dbraw/zinc/34/41/80/1070344180.db2.gz PXZZUVTXSISULR-UHFFFAOYSA-N 0 3 415.560 -0.069 20 30 HBEDHN Cc1cc(NC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n(CCC#N)n1 ZINC000532565058 1069204576 /nfs/dbraw/zinc/20/45/76/1069204576.db2.gz RUYDVCOFRYXBRR-HNNXBMFYSA-N 0 3 401.471 -0.191 20 30 HBEDHN Cc1cc(NC(=O)C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)n(CCC#N)n1 ZINC000532565292 1069204840 /nfs/dbraw/zinc/20/48/40/1069204840.db2.gz RUYDVCOFRYXBRR-OAHLLOKOSA-N 0 3 401.471 -0.191 20 30 HBEDHN Cc1cc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n(CCC#N)n1 ZINC000532598716 1069209478 /nfs/dbraw/zinc/20/94/78/1069209478.db2.gz VIRQGNDHRFJCBK-UHFFFAOYSA-N 0 3 401.471 -0.190 20 30 HBEDHN CCn1nccc1C=c1sc(=C(C#N)C(=O)NC)n(C2CCN(C)CC2)c1=O ZINC000533120372 1069263631 /nfs/dbraw/zinc/26/36/31/1069263631.db2.gz QNRFFQRHDDCNQK-UHFFFAOYSA-N 0 3 400.508 -0.358 20 30 HBEDHN C=CCNC(=O)NC(=O)CN(C)[C@H]1CCCN(CC(=O)NC(=O)NCC=C)CC1 ZINC000533148132 1069396769 /nfs/dbraw/zinc/39/67/69/1069396769.db2.gz SSFAYADIERHMAB-HNNXBMFYSA-N 0 3 408.503 -0.204 20 30 HBEDHN C=CCNC(=O)NC(=O)CN(C)[C@@H]1CCCN(CC(=O)NC(=O)NCC=C)CC1 ZINC000533148133 1069397039 /nfs/dbraw/zinc/39/70/39/1069397039.db2.gz SSFAYADIERHMAB-OAHLLOKOSA-N 0 3 408.503 -0.204 20 30 HBEDHN C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C[C@H]2CO)C1=O ZINC000535631360 1068276472 /nfs/dbraw/zinc/27/64/72/1068276472.db2.gz LNOAZLGWXJEQKP-DLBZAZTESA-N 0 3 414.462 -0.038 20 30 HBEDHN C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C[C@@H]2CO)C1=O ZINC000535631370 1068276404 /nfs/dbraw/zinc/27/64/04/1068276404.db2.gz LNOAZLGWXJEQKP-IAGOWNOFSA-N 0 3 414.462 -0.038 20 30 HBEDHN C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCN(Cc3ccccc3)C[C@H]2CO)C1=O ZINC000535631372 1068276358 /nfs/dbraw/zinc/27/63/58/1068276358.db2.gz LNOAZLGWXJEQKP-IRXDYDNUSA-N 0 3 414.462 -0.038 20 30 HBEDHN C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCN(Cc3ccccc3)C[C@@H]2CO)C1=O ZINC000535631373 1068277038 /nfs/dbraw/zinc/27/70/38/1068277038.db2.gz LNOAZLGWXJEQKP-SJORKVTESA-N 0 3 414.462 -0.038 20 30 HBEDHN CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)CN3CCCC3)CC2)CC1 ZINC000539240423 1069749111 /nfs/dbraw/zinc/74/91/11/1069749111.db2.gz UUKCQKLQCSHAOX-IBGZPJMESA-N 0 3 404.559 -0.081 20 30 HBEDHN CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)CN3CCCC3)CC2)CC1 ZINC000539240424 1069749213 /nfs/dbraw/zinc/74/92/13/1069749213.db2.gz UUKCQKLQCSHAOX-LJQANCHMSA-N 0 3 404.559 -0.081 20 30 HBEDHN CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)[C@H]3CCCN3C)CC2)CC1 ZINC000539248888 1069746902 /nfs/dbraw/zinc/74/69/02/1069746902.db2.gz GBFCYMYZIWYDRI-MOPGFXCFSA-N 0 3 404.559 -0.083 20 30 HBEDHN CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)[C@@H]3CCCN3C)CC2)CC1 ZINC000539248889 1069746596 /nfs/dbraw/zinc/74/65/96/1069746596.db2.gz GBFCYMYZIWYDRI-OALUTQOASA-N 0 3 404.559 -0.083 20 30 HBEDHN CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)[C@@H]3CCCN3C)CC2)CC1 ZINC000539248890 1069746630 /nfs/dbraw/zinc/74/66/30/1069746630.db2.gz GBFCYMYZIWYDRI-RBUKOAKNSA-N 0 3 404.559 -0.083 20 30 HBEDHN CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)[C@H]3CCCN3C)CC2)CC1 ZINC000539248891 1069746777 /nfs/dbraw/zinc/74/67/77/1069746777.db2.gz GBFCYMYZIWYDRI-RTBURBONSA-N 0 3 404.559 -0.083 20 30 HBEDHN CC(C)(CC(N)=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000541698501 1071471377 /nfs/dbraw/zinc/47/13/77/1071471377.db2.gz QMXOWFKQOYVUBW-UHFFFAOYSA-N 0 3 407.496 -0.365 20 30 HBEDHN CN1CCN(CCCCNC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1 ZINC000550780268 1069437244 /nfs/dbraw/zinc/43/72/44/1069437244.db2.gz GGUUMICRRBYQGQ-UHFFFAOYSA-N 0 3 413.526 -0.254 20 30 HBEDHN Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@@]3(N(C)C)CCSC3)CC2)c1C#N ZINC000550839049 1069456567 /nfs/dbraw/zinc/45/65/67/1069456567.db2.gz PAVAFKQFPSEGPB-IBGZPJMESA-N 0 3 419.555 -0.198 20 30 HBEDHN Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@]3(N(C)C)CCSC3)CC2)c1C#N ZINC000550839050 1069456589 /nfs/dbraw/zinc/45/65/89/1069456589.db2.gz PAVAFKQFPSEGPB-LJQANCHMSA-N 0 3 419.555 -0.198 20 30 HBEDHN CN1CCN(CCCCNC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000551165189 1069514020 /nfs/dbraw/zinc/51/40/20/1069514020.db2.gz RTWMEXAFOQSIBU-UHFFFAOYSA-N 0 3 413.526 -0.254 20 30 HBEDHN C[C@@H](CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)CN1CCN(C)CC1 ZINC000551484059 1069552190 /nfs/dbraw/zinc/55/21/90/1069552190.db2.gz BBZMIHYAYAXHMR-KRWDZBQOSA-N 0 3 413.526 -0.398 20 30 HBEDHN C[C@H](CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)CN1CCN(C)CC1 ZINC000551484060 1068657340 /nfs/dbraw/zinc/65/73/40/1068657340.db2.gz BBZMIHYAYAXHMR-QGZVFWFLSA-N 0 3 413.526 -0.398 20 30 HBEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCCNC(=O)c1cnccn1 ZINC000552582550 1069819142 /nfs/dbraw/zinc/81/91/42/1069819142.db2.gz PEVRFOJFJOENPV-UHFFFAOYSA-N 0 3 423.477 -0.215 20 30 HBEDHN C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)C1=O ZINC000553149222 1069918432 /nfs/dbraw/zinc/91/84/32/1069918432.db2.gz AFISISDRJDJFAE-CVEARBPZSA-N 0 3 407.515 -0.709 20 30 HBEDHN C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)C1=O ZINC000553149223 1069918036 /nfs/dbraw/zinc/91/80/36/1069918036.db2.gz AFISISDRJDJFAE-HOTGVXAUSA-N 0 3 407.515 -0.709 20 30 HBEDHN C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCCN2CCC[C@@H]2C(=O)N(C)C)C1=O ZINC000553149224 1069918251 /nfs/dbraw/zinc/91/82/51/1069918251.db2.gz AFISISDRJDJFAE-HZPDHXFCSA-N 0 3 407.515 -0.709 20 30 HBEDHN C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCCN2CCC[C@@H]2C(=O)N(C)C)C1=O ZINC000553149225 1069918372 /nfs/dbraw/zinc/91/83/72/1069918372.db2.gz AFISISDRJDJFAE-JKSUJKDBSA-N 0 3 407.515 -0.709 20 30 HBEDHN C=CCN1CCC(NC(=O)C(=O)N2CCS(=O)(=O)C[C@H]2c2cnn(CC)c2)CC1 ZINC000553329317 1069945088 /nfs/dbraw/zinc/94/50/88/1069945088.db2.gz DSLLYAIQFPYRAL-KRWDZBQOSA-N 0 3 423.539 -0.032 20 30 HBEDHN C=CCN1CCC(NC(=O)C(=O)N2CCS(=O)(=O)C[C@@H]2c2cnn(CC)c2)CC1 ZINC000553329320 1069945829 /nfs/dbraw/zinc/94/58/29/1069945829.db2.gz DSLLYAIQFPYRAL-QGZVFWFLSA-N 0 3 423.539 -0.032 20 30 HBEDHN Cc1nn(C)c(N2CCN(c3nc(NCCO)nc(NC(C)C)n3)CC2)c1C#N ZINC000553583370 1069980606 /nfs/dbraw/zinc/98/06/06/1069980606.db2.gz SOXWENLCNPZLEM-UHFFFAOYSA-N 0 3 400.491 -0.820 20 30 HBEDHN C=CCN1CCC(NC(=O)C(=O)NCCS(=O)(=O)N2CCSCC2)CC1 ZINC000553669137 1069988284 /nfs/dbraw/zinc/98/82/84/1069988284.db2.gz KNUDLEPQWRGRSG-UHFFFAOYSA-N 0 3 404.558 -0.752 20 30 HBEDHN CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCCN1CCN(C)C(C)(C)C1 ZINC000554555100 1069674890 /nfs/dbraw/zinc/67/48/90/1069674890.db2.gz JKTKRFHNHJAILF-UHFFFAOYSA-N 0 3 404.519 -0.603 20 30 HBEDHN COCCN(CCN(C)C)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000554694617 1070106606 /nfs/dbraw/zinc/10/66/06/1070106606.db2.gz NURKDOAPICDGNC-GOSISDBHSA-N 0 3 415.494 -0.188 20 30 HBEDHN COCCN(CCN(C)C)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000554694618 1069177710 /nfs/dbraw/zinc/17/77/10/1069177710.db2.gz NURKDOAPICDGNC-SFHVURJKSA-N 0 3 415.494 -0.188 20 30 HBEDHN C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](Cc2ccccc2)N(C)C)CC1 ZINC000555698586 1070229960 /nfs/dbraw/zinc/22/99/60/1070229960.db2.gz OSYQLKOBONSBIV-IBGZPJMESA-N 0 3 415.538 -0.278 20 30 HBEDHN C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](Cc2ccccc2)N(C)C)CC1 ZINC000555698590 1070229789 /nfs/dbraw/zinc/22/97/89/1070229789.db2.gz OSYQLKOBONSBIV-LJQANCHMSA-N 0 3 415.538 -0.278 20 30 HBEDHN C=CCN1CCC(NC(=O)C(=O)NCCN2CCN(c3ncccn3)CC2)CC1 ZINC000556194342 1071895337 /nfs/dbraw/zinc/89/53/37/1071895337.db2.gz ROBVERHCSMAKLF-UHFFFAOYSA-N 0 3 401.515 -0.519 20 30 HBEDHN C[C@@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)CN1CCN(C)CC1 ZINC000556354190 1071918465 /nfs/dbraw/zinc/91/84/65/1071918465.db2.gz DZMUVUXVNNYHDH-KRWDZBQOSA-N 0 3 413.526 -0.398 20 30 HBEDHN C[C@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)CN1CCN(C)CC1 ZINC000556354194 1071918394 /nfs/dbraw/zinc/91/83/94/1071918394.db2.gz DZMUVUXVNNYHDH-QGZVFWFLSA-N 0 3 413.526 -0.398 20 30 HBEDHN CNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C1CCN(C)CC1 ZINC000556781942 1071995806 /nfs/dbraw/zinc/99/58/06/1071995806.db2.gz UEFBJDGZBNUJSA-UHFFFAOYSA-N 0 3 400.508 -0.533 20 30 HBEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NC[C@H]1CN(C)CCN1C ZINC000562010825 1068652410 /nfs/dbraw/zinc/65/24/10/1068652410.db2.gz OLVRCWCGULTLQA-IBGZPJMESA-N 0 3 400.527 -0.190 20 30 HBEDHN C[C@@H](CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)CN1CCN(C)CC1 ZINC000569127112 1069257390 /nfs/dbraw/zinc/25/73/90/1069257390.db2.gz ZCUWEAMBCYEPEA-KRWDZBQOSA-N 0 3 413.526 -0.398 20 30 HBEDHN CN1CCN(CCCCNC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1 ZINC000572904574 1068747176 /nfs/dbraw/zinc/74/71/76/1068747176.db2.gz GRZCPICIYHNSQJ-UHFFFAOYSA-N 0 3 413.526 -0.254 20 30 HBEDHN C=CCN1CCC(NC(=O)C(=O)N2CCN(CC(=O)Nc3cc(C)on3)CC2)CC1 ZINC000580056949 1069538375 /nfs/dbraw/zinc/53/83/75/1069538375.db2.gz OCOMFOFKONNNQE-UHFFFAOYSA-N 0 3 418.498 -0.168 20 30 HBEDHN CN1CCN(CCCCNC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1 ZINC000581563177 1068993410 /nfs/dbraw/zinc/99/34/10/1068993410.db2.gz XRYUBUNJGPCBNF-UHFFFAOYSA-N 0 3 413.526 -0.254 20 30 HBEDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000582817019 1068730677 /nfs/dbraw/zinc/73/06/77/1068730677.db2.gz TUSFIYOESUNGLF-KRWDZBQOSA-N 0 3 419.507 -0.398 20 30 HBEDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000582817020 1068730482 /nfs/dbraw/zinc/73/04/82/1068730482.db2.gz TUSFIYOESUNGLF-QGZVFWFLSA-N 0 3 419.507 -0.398 20 30 HBEDHN N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1 ZINC000583054317 1068755025 /nfs/dbraw/zinc/75/50/25/1068755025.db2.gz KNIMLUOKVBANTE-UHFFFAOYSA-N 0 3 419.507 -0.397 20 30 HBEDHN COCCN(C)CCN1C[C@@H](NC(=O)CNC(=O)c2ccc(C#N)cc2)CC1=O ZINC000588882230 1070760341 /nfs/dbraw/zinc/76/03/41/1070760341.db2.gz NSFOSPAVVPSXHC-KRWDZBQOSA-N 0 3 401.467 -0.417 20 30 HBEDHN COCCN(C)CCN1C[C@H](NC(=O)CNC(=O)c2ccc(C#N)cc2)CC1=O ZINC000588882236 1070760531 /nfs/dbraw/zinc/76/05/31/1070760531.db2.gz NSFOSPAVVPSXHC-QGZVFWFLSA-N 0 3 401.467 -0.417 20 30 HBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@@H](CC(N)=O)C2)CC1 ZINC000588977110 1070761525 /nfs/dbraw/zinc/76/15/25/1070761525.db2.gz BQXYYJPPSLQEAI-HNNXBMFYSA-N 0 3 419.507 -0.412 20 30 HBEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@H](CC(N)=O)C2)CC1 ZINC000588977115 1070761590 /nfs/dbraw/zinc/76/15/90/1070761590.db2.gz BQXYYJPPSLQEAI-OAHLLOKOSA-N 0 3 419.507 -0.412 20 30 HBEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCC1CN(S(C)(=O)=O)C1 ZINC000589136050 1070768359 /nfs/dbraw/zinc/76/83/59/1070768359.db2.gz ZSWWUYCQVWXMNI-UHFFFAOYSA-N 0 3 421.523 -0.544 20 30 HBEDHN N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000589359387 1070774215 /nfs/dbraw/zinc/77/42/15/1070774215.db2.gz VMRZEJCOASXMGB-KRWDZBQOSA-N 0 3 419.507 -0.223 20 30 HBEDHN N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000589359389 1070774123 /nfs/dbraw/zinc/77/41/23/1070774123.db2.gz VMRZEJCOASXMGB-QGZVFWFLSA-N 0 3 419.507 -0.223 20 30 HBEDHN N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)c1 ZINC000589359476 1070774255 /nfs/dbraw/zinc/77/42/55/1070774255.db2.gz ZTDQTODREAUVCL-KRWDZBQOSA-N 0 3 419.507 -0.223 20 30 HBEDHN N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)c1 ZINC000589359479 1070774354 /nfs/dbraw/zinc/77/43/54/1070774354.db2.gz ZTDQTODREAUVCL-QGZVFWFLSA-N 0 3 419.507 -0.223 20 30 HBEDHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)CNS(=O)(=O)c1cccc(C#N)c1 ZINC000589371446 1070773707 /nfs/dbraw/zinc/77/37/07/1070773707.db2.gz ORXJRGXCWGPQLT-KRWDZBQOSA-N 0 3 421.523 -0.105 20 30 HBEDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)CNS(=O)(=O)c1cccc(C#N)c1 ZINC000589371449 1070773454 /nfs/dbraw/zinc/77/34/54/1070773454.db2.gz ORXJRGXCWGPQLT-QGZVFWFLSA-N 0 3 421.523 -0.105 20 30 HBEDHN Cc1cc(NC[C@@H]2CN(C)CCN2C)c(C#N)c(NC[C@H]2CN(C)CCN2C)n1 ZINC000590580037 1070821178 /nfs/dbraw/zinc/82/11/78/1070821178.db2.gz ZLSSSBCHADVZBQ-MSOLQXFVSA-N 0 3 400.575 0.577 20 30 HBEDHN Cc1cc(NC[C@@H]2CN(C)CCN2C)c(C#N)c(NC[C@@H]2CN(C)CCN2C)n1 ZINC000590580078 1070821049 /nfs/dbraw/zinc/82/10/49/1070821049.db2.gz ZLSSSBCHADVZBQ-QZTJIDSGSA-N 0 3 400.575 0.577 20 30 HBEDHN Cc1cc(NC[C@H]2CN(C)CCN2C)c(C#N)c(NC[C@H]2CN(C)CCN2C)n1 ZINC000590580081 1070820681 /nfs/dbraw/zinc/82/06/81/1070820681.db2.gz ZLSSSBCHADVZBQ-ROUUACIJSA-N 0 3 400.575 0.577 20 30 HBEDHN Cc1cc(NC[C@H]2CN(C)CCN2C)c(C#N)c(NC[C@@H]2CN(C)CCN2C)n1 ZINC000590580084 1070821451 /nfs/dbraw/zinc/82/14/51/1070821451.db2.gz ZLSSSBCHADVZBQ-ZWKOTPCHSA-N 0 3 400.575 0.577 20 30 HBEDHN C=C(C)CN1CCC(NC(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)CC1 ZINC000592303537 1070893671 /nfs/dbraw/zinc/89/36/71/1070893671.db2.gz FXOVYAGFZKMNBG-UHFFFAOYSA-N 0 3 407.515 -0.261 20 30 HBEDHN C=CCN1CCC(NC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1 ZINC000592526158 1070899389 /nfs/dbraw/zinc/89/93/89/1070899389.db2.gz ZEXBKSPEAAPJAO-UHFFFAOYSA-N 0 3 401.533 -0.459 20 30 HBEDHN C=CCNC(=O)CN1CCN(C(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)CC1 ZINC000604188259 1071016868 /nfs/dbraw/zinc/01/68/68/1071016868.db2.gz SODUKEBMYQFIIA-KRWDZBQOSA-N 0 3 408.547 -0.442 20 30 HBEDHN C=CCNC(=O)CN1CCN(C(=O)NCCCN2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC000604188260 1071016473 /nfs/dbraw/zinc/01/64/73/1071016473.db2.gz SODUKEBMYQFIIA-QGZVFWFLSA-N 0 3 408.547 -0.442 20 30 HBEDHN C=CCN1CCC(NC(=O)NC2CCN(S(=O)(=O)N3CCOCC3)CC2)CC1 ZINC000605351685 1068227728 /nfs/dbraw/zinc/22/77/28/1068227728.db2.gz JBITXSKVYVVOLR-UHFFFAOYSA-N 0 3 415.560 -0.023 20 30 HBEDHN Cc1nnc(CN2CCN(CC#CCN3CCN(Cc4n[nH]c(C)n4)CC3)CC2)[nH]1 ZINC000671242468 1072192038 /nfs/dbraw/zinc/19/20/38/1072192038.db2.gz YOTITBXOHOFPTF-UHFFFAOYSA-N 0 3 412.546 -0.522 20 30 HBEDHN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1 ZINC000728551451 1068766772 /nfs/dbraw/zinc/76/67/72/1068766772.db2.gz DLIAZELNQOWFTB-UHFFFAOYSA-N 0 3 418.519 -0.022 20 30 HBEDHN O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000728551557 1068766966 /nfs/dbraw/zinc/76/69/66/1068766966.db2.gz JDBZZGZCSMKXAP-UHFFFAOYSA-N 0 3 419.507 -0.508 20 30 HBEDHN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1 ZINC000728551792 1068766418 /nfs/dbraw/zinc/76/64/18/1068766418.db2.gz PESWJHYTALAXJB-UHFFFAOYSA-N 0 3 418.519 -0.022 20 30 HBEDHN CCN(CC)CC(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000728881328 1069253706 /nfs/dbraw/zinc/25/37/06/1069253706.db2.gz ZMHNFNDTBFQHNP-UHFFFAOYSA-N 0 3 421.523 -0.262 20 30 HBEDHN S=C(NCCCN1CCOCC1)NN=C1CCN(CCN2CCOCC2)CC1 ZINC000731557461 1069786310 /nfs/dbraw/zinc/78/63/10/1069786310.db2.gz NCKXANHZNCWRBM-UHFFFAOYSA-N 0 3 412.604 -0.043 20 30 HBEDHN O=C(CN1CCCC1)N1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC000732466160 1069835601 /nfs/dbraw/zinc/83/56/01/1069835601.db2.gz MAECCXFULUOSBH-ISLYRVAYSA-N 0 3 404.471 -0.538 20 30 HBEDHN O=C(CN1CCCC1)N1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC000732466163 1069835726 /nfs/dbraw/zinc/83/57/26/1069835726.db2.gz MAECCXFULUOSBH-ZCXUNETKSA-N 0 3 404.471 -0.538 20 30 HBEDHN CCN(CC)CC(=O)N1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC000732468321 1069835829 /nfs/dbraw/zinc/83/58/29/1069835829.db2.gz LTWSHMIRSMTWKW-ISLYRVAYSA-N 0 3 406.487 -0.292 20 30 HBEDHN CCN(CC)CC(=O)N1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC000732468322 1069836002 /nfs/dbraw/zinc/83/60/02/1069836002.db2.gz LTWSHMIRSMTWKW-ZCXUNETKSA-N 0 3 406.487 -0.292 20 30 HBEDHN CCn1cc(C=c2sc(=C(C#N)C(=O)NC)n(C3CCN(C)CC3)c2=O)cn1 ZINC000732563437 1069840009 /nfs/dbraw/zinc/84/00/09/1069840009.db2.gz ZGJZKQYQSVJQPB-UHFFFAOYSA-N 0 3 400.508 -0.358 20 30 HBEDHN COc1cc(OCC(=O)C(C#N)C(=O)N2CCS(=O)(=O)CC2)ccc1[N+](=O)[O-] ZINC000732907539 1069850515 /nfs/dbraw/zinc/85/05/15/1069850515.db2.gz ATOQGUSTZONEDV-GFCCVEGCSA-N 0 3 411.392 -0.052 20 30 HBEDHN COc1cc(OCC(=O)C(C#N)C(=O)N2CCS(=O)(=O)CC2)ccc1[N+](=O)[O-] ZINC000732907542 1069850291 /nfs/dbraw/zinc/85/02/91/1069850291.db2.gz ATOQGUSTZONEDV-LBPRGKRZSA-N 0 3 411.392 -0.052 20 30 HBEDHN N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCCN2CCCCC2)cc1 ZINC000735464012 1069936643 /nfs/dbraw/zinc/93/66/43/1069936643.db2.gz QWBCGFWNLUBPGN-UHFFFAOYSA-N 0 3 407.496 -0.445 20 30 HBEDHN C[C@@H](C(=O)C(C#N)C(=O)N1CCS(=O)(=O)CC1)n1nnc(-c2ccccc2)n1 ZINC000744131555 1070054844 /nfs/dbraw/zinc/05/48/44/1070054844.db2.gz YJCTZRAPXHOWCE-GXTWGEPZSA-N 0 3 402.436 -0.133 20 30 HBEDHN C[C@@H](C(=O)C(C#N)C(=O)N1CCS(=O)(=O)CC1)n1nnc(-c2ccccc2)n1 ZINC000744131557 1070054685 /nfs/dbraw/zinc/05/46/85/1070054685.db2.gz YJCTZRAPXHOWCE-JSGCOSHPSA-N 0 3 402.436 -0.133 20 30 HBEDHN C[C@H](C(=O)C(C#N)C(=O)N1CCS(=O)(=O)CC1)n1nnc(-c2ccccc2)n1 ZINC000744131559 1070054723 /nfs/dbraw/zinc/05/47/23/1070054723.db2.gz YJCTZRAPXHOWCE-OCCSQVGLSA-N 0 3 402.436 -0.133 20 30 HBEDHN C[C@H](C(=O)C(C#N)C(=O)N1CCS(=O)(=O)CC1)n1nnc(-c2ccccc2)n1 ZINC000744131561 1070054753 /nfs/dbraw/zinc/05/47/53/1070054753.db2.gz YJCTZRAPXHOWCE-TZMCWYRMSA-N 0 3 402.436 -0.133 20 30 HBEDHN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1 ZINC000766337184 1070095329 /nfs/dbraw/zinc/09/53/29/1070095329.db2.gz VPYRHIWBWLJHDL-GOSISDBHSA-N 0 3 418.519 -0.023 20 30 HBEDHN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc1 ZINC000766337193 1070095128 /nfs/dbraw/zinc/09/51/28/1070095128.db2.gz VPYRHIWBWLJHDL-SFHVURJKSA-N 0 3 418.519 -0.023 20 30 HBEDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000766338321 1070104363 /nfs/dbraw/zinc/10/43/63/1070104363.db2.gz HWSTXASQLWXFJN-HNNXBMFYSA-N 0 3 419.507 -0.510 20 30 HBEDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000766338322 1070104300 /nfs/dbraw/zinc/10/43/00/1070104300.db2.gz HWSTXASQLWXFJN-OAHLLOKOSA-N 0 3 419.507 -0.510 20 30 HBEDHN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)c1 ZINC000766346860 1070108355 /nfs/dbraw/zinc/10/83/55/1070108355.db2.gz WIYCFMVKVYHFQY-GOSISDBHSA-N 0 3 418.519 -0.023 20 30 HBEDHN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)c1 ZINC000766346863 1070108512 /nfs/dbraw/zinc/10/85/12/1070108512.db2.gz WIYCFMVKVYHFQY-SFHVURJKSA-N 0 3 418.519 -0.023 20 30 HBEDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC000766983823 1070168581 /nfs/dbraw/zinc/16/85/81/1070168581.db2.gz RFHOILJMWSVWTH-HYEKCJMVSA-N 0 3 404.471 -0.539 20 30 HBEDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC000766983825 1070168743 /nfs/dbraw/zinc/16/87/43/1070168743.db2.gz RFHOILJMWSVWTH-UPTRSRDDSA-N 0 3 404.471 -0.539 20 30 HBEDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC000766983827 1070168685 /nfs/dbraw/zinc/16/86/85/1070168685.db2.gz RFHOILJMWSVWTH-UVTIVQHFSA-N 0 3 404.471 -0.539 20 30 HBEDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC000766983830 1070168620 /nfs/dbraw/zinc/16/86/20/1070168620.db2.gz RFHOILJMWSVWTH-VUAZUDAXSA-N 0 3 404.471 -0.539 20 30 HBEDHN C#CCN1CCN(C(=O)CN2C(=O)N[C@@]3(CCN(Cc4ccccc4)C3)C2=O)CC1 ZINC000767142530 1070171926 /nfs/dbraw/zinc/17/19/26/1070171926.db2.gz WCKOKZRHVAQJEL-JOCHJYFZSA-N 0 3 409.490 -0.040 20 30 HBEDHN C#CCN1CCN(C(=O)CN2C(=O)N[C@]3(CCN(Cc4ccccc4)C3)C2=O)CC1 ZINC000767142533 1070171746 /nfs/dbraw/zinc/17/17/46/1070171746.db2.gz WCKOKZRHVAQJEL-QFIPXVFZSA-N 0 3 409.490 -0.040 20 30 HBEDHN C#CCNS(=O)(=O)N1CCN(CC(=O)NC[C@H](c2ccccc2)N(C)C)CC1 ZINC000771766162 1070279834 /nfs/dbraw/zinc/27/98/34/1070279834.db2.gz RGYIKZLSWLVDKN-GOSISDBHSA-N 0 3 407.540 -0.509 20 30 HBEDHN C#CCNS(=O)(=O)N1CCN(CC(=O)NC[C@@H](c2ccccc2)N(C)C)CC1 ZINC000771766164 1070280053 /nfs/dbraw/zinc/28/00/53/1070280053.db2.gz RGYIKZLSWLVDKN-SFHVURJKSA-N 0 3 407.540 -0.509 20 30 HBEDHN CCOC(=O)CON=C(C(=O)N1CCC(N2CCC[C@H]2C(N)=O)CC1)c1ccn[nH]1 ZINC000772175804 1070289047 /nfs/dbraw/zinc/28/90/47/1070289047.db2.gz FMEMYKSGFSTAOE-HNNXBMFYSA-N 0 3 420.470 -0.366 20 30 HBEDHN CCOC(=O)CON=C(C(=O)N1CCC(N2CCC[C@@H]2C(N)=O)CC1)c1ccn[nH]1 ZINC000772175807 1070288923 /nfs/dbraw/zinc/28/89/23/1070288923.db2.gz FMEMYKSGFSTAOE-OAHLLOKOSA-N 0 3 420.470 -0.366 20 30 HBEDHN CCOC(=O)CON=C(C(=O)N1CCN(C(=O)CN2CCCC2)CC1)c1ccn[nH]1 ZINC000772207505 1070288705 /nfs/dbraw/zinc/28/87/05/1070288705.db2.gz SQFTURQOGYVFKI-UHFFFAOYSA-N 0 3 420.470 -0.540 20 30 HBEDHN CCOC(=O)CON=C(C(=O)NC1CCN(CC(=O)N(C)C)CC1)c1ccn[nH]1 ZINC000772246168 1070290554 /nfs/dbraw/zinc/29/05/54/1070290554.db2.gz KEMUVTLOCYRBRR-UHFFFAOYSA-N 0 3 408.459 -0.638 20 30 HBEDHN CCOC(=O)CON=C(C(=O)N1CCN(CCn2cncn2)CC1)c1cc[nH]n1 ZINC000772301035 1070290688 /nfs/dbraw/zinc/29/06/88/1070290688.db2.gz VKNQOPYEVTVOOK-UHFFFAOYSA-N 0 3 404.431 -0.871 20 30 HBEDHN CCOC(=O)CON=C(C(=O)N1CCN(C(=O)[C@@H]2CCCN2C)CC1)c1ccn[nH]1 ZINC000772392019 1070295020 /nfs/dbraw/zinc/29/50/20/1070295020.db2.gz YFVRSJVBGDAOLN-HNNXBMFYSA-N 0 3 420.470 -0.542 20 30 HBEDHN CCOC(=O)CON=C(C(=O)N1CCN(C(=O)[C@H]2CCCN2C)CC1)c1ccn[nH]1 ZINC000772392024 1070294930 /nfs/dbraw/zinc/29/49/30/1070294930.db2.gz YFVRSJVBGDAOLN-OAHLLOKOSA-N 0 3 420.470 -0.542 20 30 HBEDHN C#C[C@@H](NCC(=O)N1CCN(C(=O)CN[C@@H](C#C)[C@@H]2CCCO2)CC1)[C@H]1CCCO1 ZINC000775798334 1071755116 /nfs/dbraw/zinc/75/51/16/1071755116.db2.gz JVJCEZOFRPMVOK-FGYAAKKASA-N 0 3 416.522 -0.802 20 30 HBEDHN C#C[C@@H](NCC(=O)N1CCN(C(=O)CN[C@@H](C#C)[C@H]2CCCO2)CC1)[C@H]1CCCO1 ZINC000775798485 1071754698 /nfs/dbraw/zinc/75/46/98/1071754698.db2.gz JVJCEZOFRPMVOK-IYWMVGAKSA-N 0 3 416.522 -0.802 20 30 HBEDHN C#C[C@@H](NCC(=O)N1CCN(C(=O)CN[C@@H](C#C)[C@H]2CCCO2)CC1)[C@@H]1CCCO1 ZINC000775798488 1071754678 /nfs/dbraw/zinc/75/46/78/1071754678.db2.gz JVJCEZOFRPMVOK-JVSBHGNQSA-N 0 3 416.522 -0.802 20 30 HBEDHN C#C[C@@H](NCC(=O)N1CCN(C(=O)CN[C@@H](C#C)[C@@H]2CCCO2)CC1)[C@@H]1CCCO1 ZINC000775798490 1071755253 /nfs/dbraw/zinc/75/52/53/1071755253.db2.gz JVJCEZOFRPMVOK-YRPNKDGESA-N 0 3 416.522 -0.802 20 30 HBEDHN CC(C)(C)OC(=O)N1CC(OCC(=O)C(C#N)C(=O)N2CCS(=O)(=O)CC2)C1 ZINC000777316356 1071909357 /nfs/dbraw/zinc/90/93/57/1071909357.db2.gz YLDGEWLDNIOSBS-CYBMUJFWSA-N 0 3 415.468 -0.412 20 30 HBEDHN CC(C)(C)OC(=O)N1CC(OCC(=O)C(C#N)C(=O)N2CCS(=O)(=O)CC2)C1 ZINC000777316359 1071909562 /nfs/dbraw/zinc/90/95/62/1071909562.db2.gz YLDGEWLDNIOSBS-ZDUSSCGKSA-N 0 3 415.468 -0.412 20 30 HBEDHN CCN1CCN(C[C@@H](C)CNC(=O)C(=O)NCCNc2ncccc2C#N)CC1 ZINC000787760876 1070381346 /nfs/dbraw/zinc/38/13/46/1070381346.db2.gz VYIJJKUZSTYFSS-INIZCTEOSA-N 0 3 401.515 -0.129 20 30 HBEDHN CCN1CCN(C[C@H](C)CNC(=O)C(=O)NCCNc2ncccc2C#N)CC1 ZINC000787760880 1070381635 /nfs/dbraw/zinc/38/16/35/1070381635.db2.gz VYIJJKUZSTYFSS-MRXNPFEDSA-N 0 3 401.515 -0.129 20 30 HBEDHN CCN(CC)CC(=O)N1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1 ZINC000787774159 1070382672 /nfs/dbraw/zinc/38/26/72/1070382672.db2.gz FVCBGIQFASFZMX-UHFFFAOYSA-N 0 3 415.498 -0.506 20 30 HBEDHN N#Cc1cccnc1NCCNC(=O)C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000787778848 1070383650 /nfs/dbraw/zinc/38/36/50/1070383650.db2.gz SCZRSDBQKLMBKH-UHFFFAOYSA-N 0 3 413.482 -0.752 20 30 HBEDHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)C(=O)NCCNc1ncccc1C#N ZINC000787787405 1070383869 /nfs/dbraw/zinc/38/38/69/1070383869.db2.gz KCEHTMUQPHDANK-INIZCTEOSA-N 0 3 415.498 -0.460 20 30 HBEDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)C(=O)NCCNc1ncccc1C#N ZINC000787787407 1070383399 /nfs/dbraw/zinc/38/33/99/1070383399.db2.gz KCEHTMUQPHDANK-MRXNPFEDSA-N 0 3 415.498 -0.460 20 30 HBEDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1 ZINC000787791499 1070383538 /nfs/dbraw/zinc/38/35/38/1070383538.db2.gz SSNPNYXQTICMQI-INIZCTEOSA-N 0 3 413.482 -0.754 20 30 HBEDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)C(=O)NCCNc2ncccc2C#N)CC1 ZINC000787791500 1070383473 /nfs/dbraw/zinc/38/34/73/1070383473.db2.gz SSNPNYXQTICMQI-MRXNPFEDSA-N 0 3 413.482 -0.754 20 30 HBEDHN Cc1nn(C)c(N2CCN(CN3C(=O)NC4(CCN(C)CC4)C3=O)CC2)c1C#N ZINC000788043657 1070395408 /nfs/dbraw/zinc/39/54/08/1070395408.db2.gz GMZBFUFWJPQOIV-UHFFFAOYSA-N 0 3 400.487 -0.304 20 30 HBEDHN CCNC(=O)CN1CCCN(C(=O)C(=NOCC(=O)OCC)c2cc[nH]n2)CC1 ZINC000789952467 1070453352 /nfs/dbraw/zinc/45/33/52/1070453352.db2.gz DQPOJOSVYBSBHT-UHFFFAOYSA-N 0 3 408.459 -0.636 20 30 HBEDHN CCN1CCN(C[C@@H](C)CNC(=O)C(=O)NCCNc2ccc(C#N)cn2)CC1 ZINC000790207632 1070463177 /nfs/dbraw/zinc/46/31/77/1070463177.db2.gz BLORFJDSTFYUCE-INIZCTEOSA-N 0 3 401.515 -0.129 20 30 HBEDHN CCN1CCN(C[C@H](C)CNC(=O)C(=O)NCCNc2ccc(C#N)cn2)CC1 ZINC000790207634 1070463247 /nfs/dbraw/zinc/46/32/47/1070463247.db2.gz BLORFJDSTFYUCE-MRXNPFEDSA-N 0 3 401.515 -0.129 20 30 HBEDHN N#CC(C(=O)CN1CCOCC1=O)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000790769142 1070484174 /nfs/dbraw/zinc/48/41/74/1070484174.db2.gz VSODQNQKDBZFDQ-JTQLQIEISA-N 0 3 404.335 -0.128 20 30 HBEDHN N#CC(C(=O)CN1CCOCC1=O)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000790769148 1070484165 /nfs/dbraw/zinc/48/41/65/1070484165.db2.gz VSODQNQKDBZFDQ-SNVBAGLBSA-N 0 3 404.335 -0.128 20 30 HBEDHN C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(c3ccncc3OC)CC2)c1=O ZINC000794699477 1071865698 /nfs/dbraw/zinc/86/56/98/1071865698.db2.gz KGMNTCXVNUVMNO-UHFFFAOYSA-N 0 3 414.466 -0.273 20 30 HBEDHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)C(=O)NCCNc1ccc(C#N)cn1 ZINC000804260170 1069988183 /nfs/dbraw/zinc/98/81/83/1069988183.db2.gz CUNPWLLCKZEPES-INIZCTEOSA-N 0 3 415.498 -0.460 20 30 HBEDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)C(=O)NCCNc1ccc(C#N)cn1 ZINC000804260172 1069988207 /nfs/dbraw/zinc/98/82/07/1069988207.db2.gz CUNPWLLCKZEPES-MRXNPFEDSA-N 0 3 415.498 -0.460 20 30 HBEDHN C#CCNc1nc(NCCN2CCN(C)CC2)nc(NCCN2CCN(C)CC2)n1 ZINC000804338046 1070150204 /nfs/dbraw/zinc/15/02/04/1070150204.db2.gz HAIOPDDJPSKFSW-UHFFFAOYSA-N 0 3 416.578 -0.765 20 30 HBEDHN C#CCNc1nc(NC[C@@H]2CN(C)CCN2C)nc(NC[C@H]2CN(C)CCN2C)n1 ZINC000804446334 1070551495 /nfs/dbraw/zinc/55/14/95/1070551495.db2.gz DQETYEONTSGPSP-CALCHBBNSA-N 0 3 416.578 -0.768 20 30 HBEDHN C#CCNc1nc(NC[C@@H]2CN(C)CCN2C)nc(NC[C@@H]2CN(C)CCN2C)n1 ZINC000804446335 1070551684 /nfs/dbraw/zinc/55/16/84/1070551684.db2.gz DQETYEONTSGPSP-IAGOWNOFSA-N 0 3 416.578 -0.768 20 30 HBEDHN C#CCNc1nc(NC[C@H]2CN(C)CCN2C)nc(NC[C@H]2CN(C)CCN2C)n1 ZINC000804446336 1070551785 /nfs/dbraw/zinc/55/17/85/1070551785.db2.gz DQETYEONTSGPSP-IRXDYDNUSA-N 0 3 416.578 -0.768 20 30 HBEDHN C#CCNc1nc(NC[C@H](O)c2cnn(C)c2)nc(NC[C@@H](O)c2cnn(C)c2)n1 ZINC000804504796 1070552464 /nfs/dbraw/zinc/55/24/64/1070552464.db2.gz TUOPSVNQNQOUKF-GASCZTMLSA-N 0 3 412.458 -0.325 20 30 HBEDHN C#CCNc1nc(NC[C@@H](C)S(C)(=O)=O)nc(NC[C@@H](C)S(C)(=O)=O)n1 ZINC000804573390 1070558356 /nfs/dbraw/zinc/55/83/56/1070558356.db2.gz KVACCHFJEIBNKY-GHMZBOCLSA-N 0 3 404.518 -0.393 20 30 HBEDHN C#CCNc1nc(NC[C@@H](C)S(C)(=O)=O)nc(NC[C@H](C)S(C)(=O)=O)n1 ZINC000804573392 1070558474 /nfs/dbraw/zinc/55/84/74/1070558474.db2.gz KVACCHFJEIBNKY-PHIMTYICSA-N 0 3 404.518 -0.393 20 30 HBEDHN C#CCNc1nc(NC[C@H](C)S(C)(=O)=O)nc(NC[C@H](C)S(C)(=O)=O)n1 ZINC000804573394 1070558269 /nfs/dbraw/zinc/55/82/69/1070558269.db2.gz KVACCHFJEIBNKY-QWRGUYRKSA-N 0 3 404.518 -0.393 20 30 HBEDHN C#CCNc1nc(N[C@@H](CO)c2cnn(C)c2)nc(N[C@H](CO)c2cnn(C)c2)n1 ZINC000804576696 1070559976 /nfs/dbraw/zinc/55/99/76/1070559976.db2.gz BPVAJSBNCMLHJX-GASCZTMLSA-N 0 3 412.458 -0.325 20 30 HBEDHN C#CCNc1nc(N(C)[C@H](C)C[S@](C)=O)nc(N(C)[C@@H](C)C[S@](C)=O)n1 ZINC000804612391 1070560592 /nfs/dbraw/zinc/56/05/92/1070560592.db2.gz PZZIYLPYPAVFOJ-DDGRSEBPSA-N 0 3 400.574 -0.255 20 30 HBEDHN C#CCNc1nc(N(C)[C@H](C)C[S@](C)=O)nc(N(C)[C@@H](C)C[S@@](C)=O)n1 ZINC000804612392 1070560466 /nfs/dbraw/zinc/56/04/66/1070560466.db2.gz PZZIYLPYPAVFOJ-KKHKCVFJSA-N 0 3 400.574 -0.255 20 30 HBEDHN C#CCNc1nc(N(C)[C@H](C)C[S@](C)=O)nc(N(C)[C@H](C)C[S@@](C)=O)n1 ZINC000804612394 1070560820 /nfs/dbraw/zinc/56/08/20/1070560820.db2.gz PZZIYLPYPAVFOJ-XEONKOHVSA-N 0 3 400.574 -0.255 20 30 HBEDHN C#CCNc1nc(N2CC[S@](=O)C[C@H](C)C2)nc(N2CC[S@@](=O)C[C@@H](C)C2)n1 ZINC000804650920 1070563909 /nfs/dbraw/zinc/56/39/09/1070563909.db2.gz ZUBLSRFLWJIWTG-OIHNADMPSA-N 0 3 424.596 -0.252 20 30 HBEDHN C#CCNc1nc(N2CC[S@@](=O)C[C@H](C)C2)nc(N2CC[S@](=O)C[C@H](C)C2)n1 ZINC000804650921 1070564644 /nfs/dbraw/zinc/56/46/44/1070564644.db2.gz ZUBLSRFLWJIWTG-QVBPJBPKSA-N 0 3 424.596 -0.252 20 30 HBEDHN C#CCNc1nc(N2CC[S@](=O)C[C@H](C)C2)nc(N2CC[S@](=O)C[C@@H](C)C2)n1 ZINC000804650923 1070564500 /nfs/dbraw/zinc/56/45/00/1070564500.db2.gz ZUBLSRFLWJIWTG-XDFGQFKPSA-N 0 3 424.596 -0.252 20 30 HBEDHN C#CCn1ccc(CN(CCOC)C(=O)C(=O)NCCN2CCN(C)C(C)(C)C2)n1 ZINC000806787429 1070666261 /nfs/dbraw/zinc/66/62/61/1070666261.db2.gz JMOBLXQMIIOMOO-UHFFFAOYSA-N 0 3 418.542 -0.367 20 30 HBEDHN COc1ccc(CNC(=O)C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc1C#N ZINC000809501085 1070757404 /nfs/dbraw/zinc/75/74/04/1070757404.db2.gz CTKJLYTZFRSRLM-KRWDZBQOSA-N 0 3 413.478 -0.052 20 30 HBEDHN COc1ccc(CNC(=O)C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1C#N ZINC000809501086 1070757305 /nfs/dbraw/zinc/75/73/05/1070757305.db2.gz CTKJLYTZFRSRLM-QGZVFWFLSA-N 0 3 413.478 -0.052 20 30 HBEDHN COc1ccc(CNC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1C#N ZINC000809504562 1070757876 /nfs/dbraw/zinc/75/78/76/1070757876.db2.gz LYDIBXSBNYQPGR-UHFFFAOYSA-N 0 3 413.478 -0.050 20 30 HBEDHN C#CCN(C)CCCNS(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)NC2=O)c1 ZINC000815082596 1070897562 /nfs/dbraw/zinc/89/75/62/1070897562.db2.gz ASDKHANRQASLAL-GOSISDBHSA-N 0 3 408.480 -0.017 20 30 HBEDHN C#CCN(C)CCCNS(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)NC2=O)c1 ZINC000815082597 1070897236 /nfs/dbraw/zinc/89/72/36/1070897236.db2.gz ASDKHANRQASLAL-SFHVURJKSA-N 0 3 408.480 -0.017 20 30 HBEDHN C#CCN(C)CCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000815083047 1070897051 /nfs/dbraw/zinc/89/70/51/1070897051.db2.gz NILNZGOWUXZMST-UHFFFAOYSA-N 0 3 415.537 -0.059 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1 ZINC000815859425 1070926293 /nfs/dbraw/zinc/92/62/93/1070926293.db2.gz AJABEUSAMHAMSV-UHFFFAOYSA-N 0 3 406.508 -0.069 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC ZINC000815859591 1070926471 /nfs/dbraw/zinc/92/64/71/1070926471.db2.gz GSMALWPASDXLQU-UHFFFAOYSA-N 0 3 410.496 -0.045 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1ccccc1OCC(=O)N1CCOCC1 ZINC000815859676 1070926519 /nfs/dbraw/zinc/92/65/19/1070926519.db2.gz JQNSRBPOYZCEGQ-UHFFFAOYSA-N 0 3 416.478 -0.066 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1ccc(N2CCN(C(=O)OC)CC2)nc1 ZINC000815860014 1070927519 /nfs/dbraw/zinc/92/75/19/1070927519.db2.gz USPWUSUECVBXPT-UHFFFAOYSA-N 0 3 416.482 -0.020 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000815860034 1070927015 /nfs/dbraw/zinc/92/70/15/1070927015.db2.gz VEIMKMBQAPLGIK-HOTGVXAUSA-N 0 3 418.498 -0.471 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000815860035 1070927591 /nfs/dbraw/zinc/92/75/91/1070927591.db2.gz VEIMKMBQAPLGIK-HZPDHXFCSA-N 0 3 418.498 -0.471 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1cnn(CC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000815860036 1070927690 /nfs/dbraw/zinc/92/76/90/1070927690.db2.gz VEIMKMBQAPLGIK-IYBDPMFKSA-N 0 3 418.498 -0.471 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)N1CCc2ccc(S(=O)(=O)NCC)cc21 ZINC000815860285 1070927118 /nfs/dbraw/zinc/92/71/18/1070927118.db2.gz FIDOMEPPBZEKMZ-UHFFFAOYSA-N 0 3 406.508 -0.055 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1cc(C(=O)OC)cc(S(C)(=O)=O)c1 ZINC000815860475 1070927441 /nfs/dbraw/zinc/92/74/41/1070927441.db2.gz MXHPZTUHKROVND-UHFFFAOYSA-N 0 3 409.464 -0.114 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1ccc(S(=O)(=O)N(C)C)c(OC)c1 ZINC000815860617 1070927288 /nfs/dbraw/zinc/92/72/88/1070927288.db2.gz TXVDNCBEKWXNRZ-UHFFFAOYSA-N 0 3 410.496 -0.045 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 ZINC000815860725 1070927252 /nfs/dbraw/zinc/92/72/52/1070927252.db2.gz XVHSMSOMBZTIFN-UHFFFAOYSA-N 0 3 415.494 -0.033 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000815860878 1070927210 /nfs/dbraw/zinc/92/72/10/1070927210.db2.gz FJMNGQDSKKPNDP-UHFFFAOYSA-N 0 3 422.507 -0.283 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000815860977 1070927642 /nfs/dbraw/zinc/92/76/42/1070927642.db2.gz KRNALKNGBZFMCY-UHFFFAOYSA-N 0 3 406.508 -0.103 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1 ZINC000815861118 1070927057 /nfs/dbraw/zinc/92/70/57/1070927057.db2.gz RGWPKRNUWWGWOY-UHFFFAOYSA-N 0 3 403.487 -0.310 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccn1 ZINC000815861262 1070927352 /nfs/dbraw/zinc/92/73/52/1070927352.db2.gz ZDSRGDATBYUWBJ-UHFFFAOYSA-N 0 3 407.496 -0.124 20 30 HBEDHN C#CCN(C)CCCNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000815861781 1070927396 /nfs/dbraw/zinc/92/73/96/1070927396.db2.gz ZDECAZGPEDRUTF-UHFFFAOYSA-N 0 3 422.507 -0.283 20 30 HBEDHN Cn1cnn(CCC(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)c1=O ZINC000815911571 1070927566 /nfs/dbraw/zinc/92/75/66/1070927566.db2.gz GLROXYTXFMDZRD-JTQLQIEISA-N 0 3 416.350 -0.001 20 30 HBEDHN Cn1cnn(CCC(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)c1=O ZINC000815911572 1070927713 /nfs/dbraw/zinc/92/77/13/1070927713.db2.gz GLROXYTXFMDZRD-SNVBAGLBSA-N 0 3 416.350 -0.001 20 30 HBEDHN C#CCN(C)CCCNC(=O)CNS(=O)(=O)c1ccc(CNC(C)=O)s1 ZINC000818611897 1070975645 /nfs/dbraw/zinc/97/56/45/1070975645.db2.gz HRFHKVWJRIYCKR-UHFFFAOYSA-N 0 3 400.526 -0.266 20 30 HBEDHN CCOCCCNC(=O)C(C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916869356 1071778211 /nfs/dbraw/zinc/77/82/11/1071778211.db2.gz XGTDQUULKZOKPF-GFCCVEGCSA-N 0 3 404.427 -0.925 20 30 HBEDHN CCOCCCNC(=O)C(C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916869365 1071778303 /nfs/dbraw/zinc/77/83/03/1071778303.db2.gz XGTDQUULKZOKPF-LBPRGKRZSA-N 0 3 404.427 -0.925 20 30 HBEDHN CC(C)OCCCNC(=O)C(C#N)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916873243 1071778903 /nfs/dbraw/zinc/77/89/03/1071778903.db2.gz ULZXRBLCYZSVDQ-GFCCVEGCSA-N 0 3 404.427 -0.926 20 30 HBEDHN CC(C)OCCCNC(=O)C(C#N)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916873244 1071778882 /nfs/dbraw/zinc/77/88/82/1071778882.db2.gz ULZXRBLCYZSVDQ-LBPRGKRZSA-N 0 3 404.427 -0.926 20 30 HBEDHN CC(C)OCCCNC(=O)C(C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916873251 1071778717 /nfs/dbraw/zinc/77/87/17/1071778717.db2.gz UYDXUQPDFLWNOO-CYBMUJFWSA-N 0 3 418.454 -0.536 20 30 HBEDHN CC(C)OCCCNC(=O)C(C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916873252 1071778767 /nfs/dbraw/zinc/77/87/67/1071778767.db2.gz UYDXUQPDFLWNOO-ZDUSSCGKSA-N 0 3 418.454 -0.536 20 30 HBEDHN COc1cccc(NC(=O)C(C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000916894257 1071778943 /nfs/dbraw/zinc/77/89/43/1071778943.db2.gz OLSAHBQPNDEMRJ-CYBMUJFWSA-N 0 3 410.390 -0.210 20 30 HBEDHN COc1cccc(NC(=O)C(C#N)C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000916894258 1071779571 /nfs/dbraw/zinc/77/95/71/1071779571.db2.gz OLSAHBQPNDEMRJ-ZDUSSCGKSA-N 0 3 410.390 -0.210 20 30 HBEDHN COc1ccccc1NC(=O)C(C#N)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916930800 1071779478 /nfs/dbraw/zinc/77/94/78/1071779478.db2.gz KMQGAWOVBAAJNM-LLVKDONJSA-N 0 3 410.390 -0.210 20 30 HBEDHN COc1ccccc1NC(=O)C(C#N)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916930801 1071779526 /nfs/dbraw/zinc/77/95/26/1071779526.db2.gz KMQGAWOVBAAJNM-NSHDSACASA-N 0 3 410.390 -0.210 20 30 HBEDHN C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(CN3CCOCC3)CC2)c1=O ZINC000917460857 1071807691 /nfs/dbraw/zinc/80/76/91/1071807691.db2.gz KOPXZEGYSJJDFK-UHFFFAOYSA-N 0 3 405.499 -0.455 20 30 HBEDHN CC(C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C1CCN(C)CC1 ZINC000920398003 1072042036 /nfs/dbraw/zinc/04/20/36/1072042036.db2.gz AWBFCKRBQUAPIM-UHFFFAOYSA-N 0 3 414.535 -0.062 20 30 HBEDHN Cn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C3CCN(C)CC3)c2=O)cn1 ZINC000920399695 1072039273 /nfs/dbraw/zinc/03/92/73/1072039273.db2.gz VNATXYUYLZBAFE-UHFFFAOYSA-N 0 3 412.519 -0.308 20 30 HBEDHN C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C1CCN(C)CC1 ZINC000920399832 1072039234 /nfs/dbraw/zinc/03/92/34/1072039234.db2.gz VWNHXZVLUXPRDX-UHFFFAOYSA-N 0 3 412.519 -0.285 20 30 HBEDHN CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C1CCN(C)CC1 ZINC000920399953 1072039412 /nfs/dbraw/zinc/03/94/12/1072039412.db2.gz XGWVBORHTVZDKF-UHFFFAOYSA-N 0 3 414.535 -0.061 20 30 HBEDHN C#CCN1CCC(C(=O)N[C@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1 ZINC000997357839 1069029944 /nfs/dbraw/zinc/02/99/44/1069029944.db2.gz QPSBZNOVOLXCEO-RSJGLCBASA-N 0 3 402.495 -0.387 20 30 HBEDHN C#CCN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1 ZINC001003365878 1069298241 /nfs/dbraw/zinc/29/82/41/1069298241.db2.gz QPSBZNOVOLXCEO-DFBDCSAJSA-N 0 3 402.495 -0.387 20 30 HBEDHN COCC#CC[NH2+]C[C@@H]1OCC[C@@H]1c1nnc(CNC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)[n-]1 ZINC001130222769 1070602172 /nfs/dbraw/zinc/60/21/72/1070602172.db2.gz FGPFIRHNFLRVIQ-RZDRJOIRSA-N 0 3 415.494 -0.044 20 30 HBEDHN CC#CC[NH2+]C[C@@H]1OCC[C@@H]1c1nnc(CNC(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)[n-]1 ZINC001130223579 1070602195 /nfs/dbraw/zinc/60/21/95/1070602195.db2.gz XUIBAYLMAFLYMX-IQWQSGHPSA-N 0 3 403.483 -0.042 20 30 HBEDHN C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)C1=O ZINC001133129697 1070823419 /nfs/dbraw/zinc/82/34/19/1070823419.db2.gz DBNYGKFIVHJOID-UHFFFAOYSA-N 0 3 405.455 -0.704 20 30 HBEDHN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(CCN(C)C)CC(=O)N(C)C ZINC001146781327 1071098396 /nfs/dbraw/zinc/09/83/96/1071098396.db2.gz BHLGJLMTMZXGCC-AWEZNQCLSA-N 0 3 409.512 -0.297 20 30 HBEDHN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N(CCN(C)C)CC(=O)N(C)C ZINC001146781328 1071098263 /nfs/dbraw/zinc/09/82/63/1071098263.db2.gz BHLGJLMTMZXGCC-CQSZACIVSA-N 0 3 409.512 -0.297 20 30 HBEDHN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(CCN(C)C)CC(=O)N(C)C ZINC001146782789 1071099204 /nfs/dbraw/zinc/09/92/04/1071099204.db2.gz RAWGEGXRDDVUOR-AWEZNQCLSA-N 0 3 409.512 -0.297 20 30 HBEDHN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N(CCN(C)C)CC(=O)N(C)C ZINC001146782791 1071098965 /nfs/dbraw/zinc/09/89/65/1071098965.db2.gz RAWGEGXRDDVUOR-CQSZACIVSA-N 0 3 409.512 -0.297 20 30 HBEDHN CN(C)CCN(CC(=O)N(C)C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC001146794093 1071100523 /nfs/dbraw/zinc/10/05/23/1071100523.db2.gz LUNIUMPNAZTQSO-UHFFFAOYSA-N 0 3 409.512 -0.029 20 30 HBEDHN CN(C)/C=N/c1ccc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3N)c(=O)n2)cc1C#N ZINC001171264499 1071077261 /nfs/dbraw/zinc/07/72/61/1071077261.db2.gz JBPIPSRTUSHPII-UZSGQPGTSA-N 0 3 413.438 -0.342 20 30 HBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(CCN(C)C)C(=O)C3)CC2)o1 ZINC001171713305 1071166734 /nfs/dbraw/zinc/16/67/34/1071166734.db2.gz HXDZZQHSEARABS-UHFFFAOYSA-N 0 3 403.487 -0.791 20 30 HBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@]4(C)C(=O)NC(=O)[C@]4(C)C3)CC2)o1 ZINC001196832223 1071743612 /nfs/dbraw/zinc/74/36/12/1071743612.db2.gz NTEVGLQCHLIRPS-KDURUIRLSA-N 0 3 400.439 -0.512 20 30 HBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@@]4(C)C(=O)NC(=O)[C@]4(C)C3)CC2)o1 ZINC001196832225 1071743394 /nfs/dbraw/zinc/74/33/94/1071743394.db2.gz NTEVGLQCHLIRPS-OALUTQOASA-N 0 3 400.439 -0.512 20 30 HBEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@]4(C)C(=O)NC(=O)[C@@]4(C)C3)CC2)o1 ZINC001196832228 1071743411 /nfs/dbraw/zinc/74/34/11/1071743411.db2.gz NTEVGLQCHLIRPS-RTBURBONSA-N 0 3 400.439 -0.512 20 30 HBEDHN