smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1CCN(CCc2cn[nH]c2)CC1 334559564 534464635 /nfs/dbraw/zinc/46/46/35/534464635.db2.gz ICNJOVMICDOZBV-UHFFFAOYSA-N 0 3 191.278 1.604 20 30 ADEDHN C=CCN1CCC(O)(CC)CC1 306603083 534847004 /nfs/dbraw/zinc/84/70/04/534847004.db2.gz MDMCAOVGPMQOQH-UHFFFAOYSA-N 0 3 169.268 1.409 20 30 ADEDHN C=CCN1C[C@@H](C)S[C@H](C)C1 307611232 534853628 /nfs/dbraw/zinc/85/36/28/534853628.db2.gz GGURKISJPBUDEE-RKDXNWHRSA-N 0 3 171.309 1.998 20 30 ADEDHN C=CCN(CC=C)CCCO 34364190 537792607 /nfs/dbraw/zinc/79/26/07/537792607.db2.gz NYYFUGDLDDZGTO-UHFFFAOYSA-N 0 3 155.241 1.043 20 30 ADEDHN C=CC(=O)[C@H]1CCCCCN1 82123857 537878851 /nfs/dbraw/zinc/87/88/51/537878851.db2.gz SWNAGTQGBGKRNM-MRVPVSSYSA-N 0 3 153.225 1.274 20 30 ADEDHN C=CC(=O)[C@@H]1CCCCCN1 82123856 537878861 /nfs/dbraw/zinc/87/88/61/537878861.db2.gz SWNAGTQGBGKRNM-QMMMGPOBSA-N 0 3 153.225 1.274 20 30 ADEDHN N#CC[C@H](N)C1CCCC1 84327452 537909483 /nfs/dbraw/zinc/90/94/83/537909483.db2.gz PZWHYDFIWJEXCL-QMMMGPOBSA-N 0 3 138.214 1.418 20 30 ADEDHN N#CC[C@@H](N)C1CCCC1 84327450 537910316 /nfs/dbraw/zinc/91/03/16/537910316.db2.gz PZWHYDFIWJEXCL-MRVPVSSYSA-N 0 3 138.214 1.418 20 30 ADEDHN CNCC(=O)C1=CCCCC1 108264158 537961236 /nfs/dbraw/zinc/96/12/36/537961236.db2.gz ZOPNXFVARSFWDS-UHFFFAOYSA-N 0 3 153.225 1.275 20 30 ADEDHN C=CCC(=O)[C@@](C)(N)C1CC1 124080804 537976585 /nfs/dbraw/zinc/97/65/85/537976585.db2.gz JMTQWJQTCWCJLD-VIFPVBQESA-N 0 3 153.225 1.259 20 30 ADEDHN C=CCC(=O)[C@](C)(N)C1CC1 124080643 537977169 /nfs/dbraw/zinc/97/71/69/537977169.db2.gz JMTQWJQTCWCJLD-SECBINFHSA-N 0 3 153.225 1.259 20 30 ADEDHN C=CCN(CC=C)CC[C@H](C)O 145682557 538001434 /nfs/dbraw/zinc/00/14/34/538001434.db2.gz SZYCRQSWFSZEMA-JTQLQIEISA-N 0 3 169.268 1.431 20 30 ADEDHN C=CCN(CC=C)CC[C@@H](C)O 145682793 538001650 /nfs/dbraw/zinc/00/16/50/538001650.db2.gz SZYCRQSWFSZEMA-SNVBAGLBSA-N 0 3 169.268 1.431 20 30 ADEDHN C=C[C@H](C)N[C@H](C)c1cn(C)nc1C 157251407 538017043 /nfs/dbraw/zinc/01/70/43/538017043.db2.gz WMTUNOGPHXRYRT-DTWKUNHWSA-N 0 3 193.294 1.954 20 30 ADEDHN C=C[C@H](C)N[C@H](C)c1cnn(C)c1 157253487 538017636 /nfs/dbraw/zinc/01/76/36/538017636.db2.gz VYIIKZVWMONOLK-DTWKUNHWSA-N 0 3 179.267 1.645 20 30 ADEDHN C=C[C@@H](C)N[C@@H](C)c1cnn(C)c1 157253346 538017974 /nfs/dbraw/zinc/01/79/74/538017974.db2.gz VYIIKZVWMONOLK-BDAKNGLRSA-N 0 3 179.267 1.645 20 30 ADEDHN C=C[C@@H](C)N[C@H](C)c1cn(C)nc1C 157251727 538018009 /nfs/dbraw/zinc/01/80/09/538018009.db2.gz WMTUNOGPHXRYRT-RKDXNWHRSA-N 0 3 193.294 1.954 20 30 ADEDHN C=C[C@H](C)N[C@@H](C)c1cn(C)nc1C 157251564 538018068 /nfs/dbraw/zinc/01/80/68/538018068.db2.gz WMTUNOGPHXRYRT-IUCAKERBSA-N 0 3 193.294 1.954 20 30 ADEDHN C=C[C@H](C)N[C@@H](C)c1cnn(C)c1 157253205 538019200 /nfs/dbraw/zinc/01/92/00/538019200.db2.gz VYIIKZVWMONOLK-IUCAKERBSA-N 0 3 179.267 1.645 20 30 ADEDHN C=C[C@@H](C)N[C@@H](C)c1cn(C)nc1C 157251873 538019162 /nfs/dbraw/zinc/01/91/62/538019162.db2.gz WMTUNOGPHXRYRT-BDAKNGLRSA-N 0 3 193.294 1.954 20 30 ADEDHN C=C[C@@H](C)N[C@H](C)c1cnn(C)c1 157253643 538020288 /nfs/dbraw/zinc/02/02/88/538020288.db2.gz VYIIKZVWMONOLK-RKDXNWHRSA-N 0 3 179.267 1.645 20 30 ADEDHN C=C[C@@H](C)NCc1cncs1 157487354 538021673 /nfs/dbraw/zinc/02/16/73/538021673.db2.gz UJSARAZNWGQFDW-SSDOTTSWSA-N 0 3 168.265 1.807 20 30 ADEDHN C=C[C@H](C)NCc1cncs1 157487211 538023369 /nfs/dbraw/zinc/02/33/69/538023369.db2.gz UJSARAZNWGQFDW-ZETCQYMHSA-N 0 3 168.265 1.807 20 30 ADEDHN C=C(C)CNCc1cn(C)nc1C 160233998 538039102 /nfs/dbraw/zinc/03/91/02/538039102.db2.gz SVFVIHUVWOJGJV-UHFFFAOYSA-N 0 3 179.267 1.394 20 30 ADEDHN C=C(C)CNCc1cn(C)nc1CC 160233063 538039322 /nfs/dbraw/zinc/03/93/22/538039322.db2.gz WAWHCIFKIYCZIL-UHFFFAOYSA-N 0 3 193.294 1.648 20 30 ADEDHN C=C[C@@H](C)NCc1cn(C)nc1C 160165379 538040218 /nfs/dbraw/zinc/04/02/18/538040218.db2.gz XJZPNIUZWOYRMW-MRVPVSSYSA-N 0 3 179.267 1.393 20 30 ADEDHN C=C[C@H](C)NCc1cn(C)nc1C 160165241 538043039 /nfs/dbraw/zinc/04/30/39/538043039.db2.gz XJZPNIUZWOYRMW-QMMMGPOBSA-N 0 3 179.267 1.393 20 30 ADEDHN C=C(C)CNCc1ccnn1CC 160316161 538045253 /nfs/dbraw/zinc/04/52/53/538045253.db2.gz MJNKNHGMYVMHIZ-UHFFFAOYSA-N 0 3 179.267 1.569 20 30 ADEDHN C=C(C)CNCc1c[nH]nc1C 160745086 538049604 /nfs/dbraw/zinc/04/96/04/538049604.db2.gz URBMGMFPAVRLQH-UHFFFAOYSA-N 0 3 165.240 1.384 20 30 ADEDHN C=C(C)CN[C@H](C)c1cnn(C)c1 160744561 538049678 /nfs/dbraw/zinc/04/96/78/538049678.db2.gz OTKFQOPIAGLLHX-SECBINFHSA-N 0 3 179.267 1.647 20 30 ADEDHN C=C[C@@H](C)NCc1ccn(C)c1 160690525 538049770 /nfs/dbraw/zinc/04/97/70/538049770.db2.gz NNJJOQRRBRBNAM-SECBINFHSA-N 0 3 164.252 1.689 20 30 ADEDHN C=C[C@H](C)NCc1ccn(C)c1 160690388 538050538 /nfs/dbraw/zinc/05/05/38/538050538.db2.gz NNJJOQRRBRBNAM-VIFPVBQESA-N 0 3 164.252 1.689 20 30 ADEDHN C=C(C)CN[C@@H](C)c1cnn(C)c1 160744450 538050991 /nfs/dbraw/zinc/05/09/91/538050991.db2.gz OTKFQOPIAGLLHX-VIFPVBQESA-N 0 3 179.267 1.647 20 30 ADEDHN C=C[C@@H](C)NCc1cn(C)nc1CC 161398510 538058450 /nfs/dbraw/zinc/05/84/50/538058450.db2.gz BEDBYDHHVQBNMM-SECBINFHSA-N 0 3 193.294 1.647 20 30 ADEDHN C=C[C@H](C)NCc1cn(C)nc1CC 161398400 538061430 /nfs/dbraw/zinc/06/14/30/538061430.db2.gz BEDBYDHHVQBNMM-VIFPVBQESA-N 0 3 193.294 1.647 20 30 ADEDHN C=CC[C@H](C)NCc1ccnn1CC 162701471 538073170 /nfs/dbraw/zinc/07/31/70/538073170.db2.gz YAGFPGJBQGCTTR-JTQLQIEISA-N 0 3 193.294 1.957 20 30 ADEDHN C=CC[C@@H](C)NCc1ccnn1CC 162701596 538073559 /nfs/dbraw/zinc/07/35/59/538073559.db2.gz YAGFPGJBQGCTTR-SNVBAGLBSA-N 0 3 193.294 1.957 20 30 ADEDHN CC#CCN(C)CC1(O)CCCC1 162613084 538074180 /nfs/dbraw/zinc/07/41/80/538074180.db2.gz NCBCCKDEIHKSCA-UHFFFAOYSA-N 0 3 181.279 1.247 20 30 ADEDHN CN(C)Cc1cc(F)cc(C#N)c1 163535085 538082505 /nfs/dbraw/zinc/08/25/05/538082505.db2.gz OAVZLUGFSDLKIJ-UHFFFAOYSA-N 0 3 178.210 1.759 20 30 ADEDHN CC#CCCNCc1cnn(C)c1C 163420392 538132941 /nfs/dbraw/zinc/13/29/41/538132941.db2.gz VFBVCJNBBKVLAJ-UHFFFAOYSA-N 0 3 191.278 1.232 20 30 ADEDHN C=C[C@H](C)NCc1ccc(OC)nc1 166812564 538165169 /nfs/dbraw/zinc/16/51/69/538165169.db2.gz CDFFBFLALYRRBU-VIFPVBQESA-N 0 3 192.262 1.754 20 30 ADEDHN C=C[C@@H](C)NCc1ccc(OC)nc1 166812688 538165299 /nfs/dbraw/zinc/16/52/99/538165299.db2.gz CDFFBFLALYRRBU-SECBINFHSA-N 0 3 192.262 1.754 20 30 ADEDHN C=C(C)CNCc1cc[nH]c1 167460781 538173129 /nfs/dbraw/zinc/17/31/29/538173129.db2.gz YCXLNMQTCMHETP-UHFFFAOYSA-N 0 3 150.225 1.680 20 30 ADEDHN C=C(C)CNCc1c(C)n[nH]c1C 167452677 538173200 /nfs/dbraw/zinc/17/32/00/538173200.db2.gz MZOKBUAQRSRMFW-UHFFFAOYSA-N 0 3 179.267 1.692 20 30 ADEDHN C=C(C)CNCc1cnn(CC)c1 167545855 538173423 /nfs/dbraw/zinc/17/34/23/538173423.db2.gz ONJBGPWDYNQCSZ-UHFFFAOYSA-N 0 3 179.267 1.569 20 30 ADEDHN C=C(C)CNCc1ccn(C)c1 167447955 538173796 /nfs/dbraw/zinc/17/37/96/538173796.db2.gz OBDNFXBAFKPLAD-UHFFFAOYSA-N 0 3 164.252 1.691 20 30 ADEDHN C=C(C)CCN[C@H](C)c1nncn1C 168980389 538179770 /nfs/dbraw/zinc/17/97/70/538179770.db2.gz AJJIFDGKEVUVNI-SECBINFHSA-N 0 3 194.282 1.432 20 30 ADEDHN C=C(C)CCN[C@@H](C)c1nncn1C 168980317 538179784 /nfs/dbraw/zinc/17/97/84/538179784.db2.gz AJJIFDGKEVUVNI-VIFPVBQESA-N 0 3 194.282 1.432 20 30 ADEDHN C=CCN(CC=C)CCOC 201322239 538185054 /nfs/dbraw/zinc/18/50/54/538185054.db2.gz RBFZOMHCRQDFMN-UHFFFAOYSA-N 0 3 155.241 1.307 20 30 ADEDHN C=CCN(CC=C)CCC(=O)N(C)C 222701027 538195934 /nfs/dbraw/zinc/19/59/34/538195934.db2.gz RJFUBMRYOBUHQV-UHFFFAOYSA-N 0 3 196.294 1.139 20 30 ADEDHN C=CCCCN1C[C@@H](C)O[C@@H](CO)C1 230017562 538200443 /nfs/dbraw/zinc/20/04/43/538200443.db2.gz ZZPPIUPRGJFJNW-GHMZBOCLSA-N 0 3 199.294 1.034 20 30 ADEDHN C=CCCCN1C[C@H](C)O[C@@H](CO)C1 230017567 538200774 /nfs/dbraw/zinc/20/07/74/538200774.db2.gz ZZPPIUPRGJFJNW-WDEREUQCSA-N 0 3 199.294 1.034 20 30 ADEDHN C=C(C)CCN1C[C@H](C)O[C@@H](CO)C1 230010098 538201099 /nfs/dbraw/zinc/20/10/99/538201099.db2.gz RVHSCYJMHZEOKK-WDEREUQCSA-N 0 3 199.294 1.034 20 30 ADEDHN C=C(C)CCN1C[C@@H](C)O[C@@H](CO)C1 230010091 538201151 /nfs/dbraw/zinc/20/11/51/538201151.db2.gz RVHSCYJMHZEOKK-GHMZBOCLSA-N 0 3 199.294 1.034 20 30 ADEDHN C=Cn1cc(CNCC(=C)C)cn1 232456775 538223280 /nfs/dbraw/zinc/22/32/80/538223280.db2.gz SNVXLCLZDAOUKI-UHFFFAOYSA-N 0 3 177.251 1.649 20 30 ADEDHN CC#CCN[C@H]1CCO[C@@H]1C1CC1 232452950 538223837 /nfs/dbraw/zinc/22/38/37/538223837.db2.gz UDOHVCUCEKTISO-WDEREUQCSA-N 0 3 179.263 1.167 20 30 ADEDHN CC#CCN[C@@H]1CCO[C@@H]1C1CC1 232482254 538224711 /nfs/dbraw/zinc/22/47/11/538224711.db2.gz UDOHVCUCEKTISO-GHMZBOCLSA-N 0 3 179.263 1.167 20 30 ADEDHN CC#CCN[C@@H]1CCO[C@H]1C1CC1 232482270 538225159 /nfs/dbraw/zinc/22/51/59/538225159.db2.gz UDOHVCUCEKTISO-MNOVXSKESA-N 0 3 179.263 1.167 20 30 ADEDHN C=CCNCc1cnn(C=C)c1 232451383 538225255 /nfs/dbraw/zinc/22/52/55/538225255.db2.gz FDBXTROBPCSWPX-UHFFFAOYSA-N 0 3 163.224 1.259 20 30 ADEDHN CC#CCN[C@H]1CCO[C@H]1C1CC1 232452970 538225900 /nfs/dbraw/zinc/22/59/00/538225900.db2.gz UDOHVCUCEKTISO-QWRGUYRKSA-N 0 3 179.263 1.167 20 30 ADEDHN CC#CCN[C@H](COCC)C(C)C 233724861 538234335 /nfs/dbraw/zinc/23/43/35/538234335.db2.gz VULJMNBAKSKKLC-LLVKDONJSA-N 0 3 183.295 1.660 20 30 ADEDHN CC#CCN[C@@H](COCC)C(C)C 233770544 538236468 /nfs/dbraw/zinc/23/64/68/538236468.db2.gz VULJMNBAKSKKLC-NSHDSACASA-N 0 3 183.295 1.660 20 30 ADEDHN C=C[C@@H](C)N[C@H](C)c1ccnn1C 235215520 538241903 /nfs/dbraw/zinc/24/19/03/538241903.db2.gz QDEBNJUUPLVZIK-RKDXNWHRSA-N 0 3 179.267 1.645 20 30 ADEDHN C=C[C@@H](C)N[C@@H](C)c1ccnn1C 235193439 538242069 /nfs/dbraw/zinc/24/20/69/538242069.db2.gz QDEBNJUUPLVZIK-BDAKNGLRSA-N 0 3 179.267 1.645 20 30 ADEDHN C=C[C@@H](C)NCc1cnn(C=C)c1 235192865 538244585 /nfs/dbraw/zinc/24/45/85/538244585.db2.gz MABPFGVSSFIWSC-SECBINFHSA-N 0 3 177.251 1.648 20 30 ADEDHN C=C[C@H](C)NCc1cnn(C=C)c1 235534818 538246369 /nfs/dbraw/zinc/24/63/69/538246369.db2.gz MABPFGVSSFIWSC-VIFPVBQESA-N 0 3 177.251 1.648 20 30 ADEDHN C=C[C@H](C)N[C@H](C)c1ccnn1C 235517907 538246434 /nfs/dbraw/zinc/24/64/34/538246434.db2.gz QDEBNJUUPLVZIK-DTWKUNHWSA-N 0 3 179.267 1.645 20 30 ADEDHN C=C[C@H](C)N[C@@H](C)c1ccnn1C 235528417 538248836 /nfs/dbraw/zinc/24/88/36/538248836.db2.gz QDEBNJUUPLVZIK-IUCAKERBSA-N 0 3 179.267 1.645 20 30 ADEDHN N#Cc1cc(CNC2CC2)cs1 260070484 538293369 /nfs/dbraw/zinc/29/33/69/538293369.db2.gz MXCHSNGONXCNJL-UHFFFAOYSA-N 0 3 178.260 1.872 20 30 ADEDHN CCNCc1csc(C#N)c1 259941758 538293961 /nfs/dbraw/zinc/29/39/61/538293961.db2.gz CQPGKLUSQAEOII-UHFFFAOYSA-N 0 3 166.249 1.729 20 30 ADEDHN CC#CCN[C@H]1C[C@@H](OC)C12CCC2 306243753 538300869 /nfs/dbraw/zinc/30/08/69/538300869.db2.gz AFQUUQOMXZHOIO-WDEREUQCSA-N 0 3 193.290 1.557 20 30 ADEDHN CC#CCN[C@@H]1C[C@H](OC)C12CCC2 306243751 538300983 /nfs/dbraw/zinc/30/09/83/538300983.db2.gz AFQUUQOMXZHOIO-MNOVXSKESA-N 0 3 193.290 1.557 20 30 ADEDHN CC#CCN[C@@H]1C[C@@H](OC)C12CCC2 306243750 538301232 /nfs/dbraw/zinc/30/12/32/538301232.db2.gz AFQUUQOMXZHOIO-GHMZBOCLSA-N 0 3 193.290 1.557 20 30 ADEDHN CC#CCN[C@H]1C[C@H](OC)C12CCC2 306243752 538301509 /nfs/dbraw/zinc/30/15/09/538301509.db2.gz AFQUUQOMXZHOIO-QWRGUYRKSA-N 0 3 193.290 1.557 20 30 ADEDHN C=CCC1(O)CCN(C2CC2)CC1 306386674 538303955 /nfs/dbraw/zinc/30/39/55/538303955.db2.gz SUSNALHMBWEPGW-UHFFFAOYSA-N 0 3 181.279 1.552 20 30 ADEDHN C=C(C)CN(C)Cc1cnc[nH]1 379328016 538348091 /nfs/dbraw/zinc/34/80/91/538348091.db2.gz NMWVVLWBKVQREB-UHFFFAOYSA-N 0 3 165.240 1.418 20 30 ADEDHN C=CCN(C)CCc1nccs1 379327895 538348972 /nfs/dbraw/zinc/34/89/72/538348972.db2.gz MZCZXDGXCLAYKJ-UHFFFAOYSA-N 0 3 182.292 1.803 20 30 ADEDHN C=CCN(C)CC1=CCCOC1 379333171 538350455 /nfs/dbraw/zinc/35/04/55/538350455.db2.gz JLIXCWDKMNPTAK-UHFFFAOYSA-N 0 3 167.252 1.451 20 30 ADEDHN C=CCN(C)CCN(C)C1CC1 379330805 538352260 /nfs/dbraw/zinc/35/22/60/538352260.db2.gz YIJRKXSUXDISEA-UHFFFAOYSA-N 0 3 168.284 1.198 20 30 ADEDHN C=C[C@H](C)N[C@@H](C)c1cn[nH]c1 379336042 538353197 /nfs/dbraw/zinc/35/31/97/538353197.db2.gz YOYSFKAEOFSECK-YUMQZZPRSA-N 0 3 165.240 1.635 20 30 ADEDHN C=CCCN(C)Cc1cnc[nH]1 379334563 538353795 /nfs/dbraw/zinc/35/37/95/538353795.db2.gz PFENIAMBLFZCPZ-UHFFFAOYSA-N 0 3 165.240 1.418 20 30 ADEDHN C=CCNCc1c(C)cnn1C 379336253 538354317 /nfs/dbraw/zinc/35/43/17/538354317.db2.gz PJAYQEZVAVKFRI-UHFFFAOYSA-N 0 3 165.240 1.004 20 30 ADEDHN C=C[C@@H](C)N[C@H](C)c1cn[nH]c1 379336039 538354355 /nfs/dbraw/zinc/35/43/55/538354355.db2.gz YOYSFKAEOFSECK-HTQZYQBOSA-N 0 3 165.240 1.635 20 30 ADEDHN C=C[C@H](C)N[C@H](C)c1cn[nH]c1 379336040 538355235 /nfs/dbraw/zinc/35/52/35/538355235.db2.gz YOYSFKAEOFSECK-JGVFFNPUSA-N 0 3 165.240 1.635 20 30 ADEDHN C=C[C@@H](C)N[C@@H](C)c1cn[nH]c1 379336041 538355680 /nfs/dbraw/zinc/35/56/80/538355680.db2.gz YOYSFKAEOFSECK-SFYZADRCSA-N 0 3 165.240 1.635 20 30 ADEDHN C=C(C)CN(CC)Cc1cn[nH]c1 379358296 538364203 /nfs/dbraw/zinc/36/42/03/538364203.db2.gz UYIVYLNZUUYVKH-UHFFFAOYSA-N 0 3 179.267 1.808 20 30 ADEDHN C=CC[C@@H](CC)NCc1ncc[nH]1 379363287 538365987 /nfs/dbraw/zinc/36/59/87/538365987.db2.gz JOXOYWXYUJAHSL-SECBINFHSA-N 0 3 179.267 1.854 20 30 ADEDHN C=CC[C@H](CC)NCc1ncc[nH]1 379363288 538368264 /nfs/dbraw/zinc/36/82/64/538368264.db2.gz JOXOYWXYUJAHSL-VIFPVBQESA-N 0 3 179.267 1.854 20 30 ADEDHN CC#CCN(CCCC)CCCO 379368254 538368305 /nfs/dbraw/zinc/36/83/05/538368305.db2.gz XJABZKNRFORHBV-UHFFFAOYSA-N 0 3 183.295 1.494 20 30 ADEDHN C=CCCN(CC(N)=O)C(C)(C)C 379383652 538376810 /nfs/dbraw/zinc/37/68/10/538376810.db2.gz GLCULDQGUBPCSO-UHFFFAOYSA-N 0 3 184.283 1.148 20 30 ADEDHN C=C(C)CCN(C)Cc1cn[nH]c1 379384543 538378406 /nfs/dbraw/zinc/37/84/06/538378406.db2.gz ORMABQUFVZXTQQ-UHFFFAOYSA-N 0 3 179.267 1.808 20 30 ADEDHN CCC#C[C@@H](C)N(C)CC[C@@H](C)O 379393611 538385243 /nfs/dbraw/zinc/38/52/43/538385243.db2.gz VFMCIBMMNDUOJZ-GHMZBOCLSA-N 0 3 183.295 1.491 20 30 ADEDHN C=CCN(CC=C)[C@H]1CCCOC1 379389101 538384293 /nfs/dbraw/zinc/38/42/93/538384293.db2.gz KWDQIPLUKFCFJV-NSHDSACASA-N 0 3 181.279 1.839 20 30 ADEDHN C=CCN(CC=C)[C@@H]1CCCOC1 379389100 538384381 /nfs/dbraw/zinc/38/43/81/538384381.db2.gz KWDQIPLUKFCFJV-LLVKDONJSA-N 0 3 181.279 1.839 20 30 ADEDHN CCC#C[C@H](C)N(C)CC[C@H](C)O 379393613 538385490 /nfs/dbraw/zinc/38/54/90/538385490.db2.gz VFMCIBMMNDUOJZ-QWRGUYRKSA-N 0 3 183.295 1.491 20 30 ADEDHN C=C[C@@H](C)NC(=O)CN(C)C(C)C 379393021 538385700 /nfs/dbraw/zinc/38/57/00/538385700.db2.gz TUNWBKUTUYTURD-SECBINFHSA-N 0 3 184.283 1.017 20 30 ADEDHN CCC#C[C@@H](C)N(C)CC[C@H](C)O 379393612 538386457 /nfs/dbraw/zinc/38/64/57/538386457.db2.gz VFMCIBMMNDUOJZ-MNOVXSKESA-N 0 3 183.295 1.491 20 30 ADEDHN C=C[C@H](C)NC(=O)CN(C)C(C)C 379393022 538386634 /nfs/dbraw/zinc/38/66/34/538386634.db2.gz TUNWBKUTUYTURD-VIFPVBQESA-N 0 3 184.283 1.017 20 30 ADEDHN CCC#C[C@H](C)N(C)CC[C@@H](C)O 379393614 538388059 /nfs/dbraw/zinc/38/80/59/538388059.db2.gz VFMCIBMMNDUOJZ-WDEREUQCSA-N 0 3 183.295 1.491 20 30 ADEDHN C=C[C@H](C)NC(=O)CN(C)CCC 379399693 538392771 /nfs/dbraw/zinc/39/27/71/538392771.db2.gz HLRSBEDNCYGMKC-VIFPVBQESA-N 0 3 184.283 1.019 20 30 ADEDHN C=C[C@@H](C)NC(=O)CN(C)CCC 379399692 538395136 /nfs/dbraw/zinc/39/51/36/538395136.db2.gz HLRSBEDNCYGMKC-SECBINFHSA-N 0 3 184.283 1.019 20 30 ADEDHN C=CCN(CCC(C)(C)O)C1CC1 379405101 538396607 /nfs/dbraw/zinc/39/66/07/538396607.db2.gz SMZSAHIRHOCWNY-UHFFFAOYSA-N 0 3 183.295 1.798 20 30 ADEDHN C=C[C@@H](C)NCc1c(C)cnn1C 379404431 538396743 /nfs/dbraw/zinc/39/67/43/538396743.db2.gz RNGCLBCODFLZCL-SECBINFHSA-N 0 3 179.267 1.393 20 30 ADEDHN C=C[C@H](C)NCc1c(C)cnn1C 379404432 538398079 /nfs/dbraw/zinc/39/80/79/538398079.db2.gz RNGCLBCODFLZCL-VIFPVBQESA-N 0 3 179.267 1.393 20 30 ADEDHN C=CCN(C)C[C@@H](O)CCC(C)C 379407974 538400995 /nfs/dbraw/zinc/40/09/95/538400995.db2.gz ZXLAXGIHVOJQGH-NSHDSACASA-N 0 3 185.311 1.901 20 30 ADEDHN C=CCN(C)C[C@H](O)CCC(C)C 379407973 538401391 /nfs/dbraw/zinc/40/13/91/538401391.db2.gz ZXLAXGIHVOJQGH-LLVKDONJSA-N 0 3 185.311 1.901 20 30 ADEDHN C=CCCCN(C)Cc1cn[nH]c1 379406176 538402079 /nfs/dbraw/zinc/40/20/79/538402079.db2.gz VTJLHBHSOADPTN-UHFFFAOYSA-N 0 3 179.267 1.808 20 30 ADEDHN C=CCN(C)CCc1ccccn1 379414844 538406259 /nfs/dbraw/zinc/40/62/59/538406259.db2.gz OWIGVMAYLKGEPT-UHFFFAOYSA-N 0 3 176.263 1.742 20 30 ADEDHN C=CCN1CC[C@@H](OCC(C)C)C1 379419866 538411096 /nfs/dbraw/zinc/41/10/96/538411096.db2.gz ZDYKGODIKKEVOU-LLVKDONJSA-N 0 3 183.295 1.919 20 30 ADEDHN C=CCN1CC[C@H](OCC(C)C)C1 379419867 538411575 /nfs/dbraw/zinc/41/15/75/538411575.db2.gz ZDYKGODIKKEVOU-NSHDSACASA-N 0 3 183.295 1.919 20 30 ADEDHN C=CCCCCNCc1cnnn1C 379499656 538411800 /nfs/dbraw/zinc/41/18/00/538411800.db2.gz HQMACIORETWYRD-UHFFFAOYSA-N 0 3 194.282 1.261 20 30 ADEDHN C=C(C)CN(C)CCOCC1CC1 379419805 538411880 /nfs/dbraw/zinc/41/18/80/538411880.db2.gz YZXHSXISJQHUTC-UHFFFAOYSA-N 0 3 183.295 1.921 20 30 ADEDHN C=CCCN(C)Cc1ccnc(N)c1 379580657 538418130 /nfs/dbraw/zinc/41/81/30/538418130.db2.gz ZIYQOVNVWHRHOV-UHFFFAOYSA-N 0 3 191.278 1.502 20 30 ADEDHN C=C(C)CNC(C)(C)c1cnn(C)c1 379594249 538420315 /nfs/dbraw/zinc/42/03/15/538420315.db2.gz CMANFSYTMNNJJG-UHFFFAOYSA-N 0 3 193.294 1.821 20 30 ADEDHN C=CC[C@@H](CC)NCc1cn(C)nn1 379602508 538421422 /nfs/dbraw/zinc/42/14/22/538421422.db2.gz MQQLAGJRCRPMQS-SECBINFHSA-N 0 3 194.282 1.259 20 30 ADEDHN C=C(CC)CN[C@H]1C(=O)NCC[C@@H]1C 379605456 538421511 /nfs/dbraw/zinc/42/15/11/538421511.db2.gz PUVIKJORUGSPOV-VHSXEESVSA-N 0 3 196.294 1.067 20 30 ADEDHN C=C(CC)CN[C@@H]1C(=O)NCC[C@@H]1C 379605452 538421602 /nfs/dbraw/zinc/42/16/02/538421602.db2.gz PUVIKJORUGSPOV-UWVGGRQHSA-N 0 3 196.294 1.067 20 30 ADEDHN C=C(CC)CN[C@H]1C(=O)NCC[C@H]1C 379605451 538421622 /nfs/dbraw/zinc/42/16/22/538421622.db2.gz PUVIKJORUGSPOV-NXEZZACHSA-N 0 3 196.294 1.067 20 30 ADEDHN CCC#C[C@@H](C)N[C@H](COC)C1CC1 379608909 538421630 /nfs/dbraw/zinc/42/16/30/538421630.db2.gz RUFYGQUIVSSLCR-ZYHUDNBSSA-N 0 3 195.306 1.803 20 30 ADEDHN C=C(C)CN(C)Cc1ccnc(N)c1 379599660 538421723 /nfs/dbraw/zinc/42/17/23/538421723.db2.gz KAADXVQWCXDPDH-UHFFFAOYSA-N 0 3 191.278 1.502 20 30 ADEDHN CCC#C[C@H](C)N[C@H](COC)C1CC1 379608905 538421765 /nfs/dbraw/zinc/42/17/65/538421765.db2.gz RUFYGQUIVSSLCR-CMPLNLGQSA-N 0 3 195.306 1.803 20 30 ADEDHN CCC#C[C@@H](C)N[C@@H](COC)C1CC1 379608907 538421866 /nfs/dbraw/zinc/42/18/66/538421866.db2.gz RUFYGQUIVSSLCR-PWSUYJOCSA-N 0 3 195.306 1.803 20 30 ADEDHN C=C(CC)CN[C@@H]1C(=O)NCC[C@H]1C 379605458 538421894 /nfs/dbraw/zinc/42/18/94/538421894.db2.gz PUVIKJORUGSPOV-ZJUUUORDSA-N 0 3 196.294 1.067 20 30 ADEDHN C=CC[C@H](CC)NCc1cn(C)nn1 379602509 538421907 /nfs/dbraw/zinc/42/19/07/538421907.db2.gz MQQLAGJRCRPMQS-VIFPVBQESA-N 0 3 194.282 1.259 20 30 ADEDHN C=C(C)CNC1(C(N)=O)CCCCC1 379603484 538422063 /nfs/dbraw/zinc/42/20/63/538422063.db2.gz OAQUZXUYNNIBEA-UHFFFAOYSA-N 0 3 196.294 1.340 20 30 ADEDHN CCC#C[C@H](C)N[C@@H](COC)C1CC1 379608906 538422433 /nfs/dbraw/zinc/42/24/33/538422433.db2.gz RUFYGQUIVSSLCR-JQWIXIFHSA-N 0 3 195.306 1.803 20 30 ADEDHN C=C[C@H](C)N[C@H](C)c1ccc(=O)[nH]n1 379610669 538422672 /nfs/dbraw/zinc/42/26/72/538422672.db2.gz TUVKRANSHYVKAD-JGVFFNPUSA-N 0 3 193.250 1.407 20 30 ADEDHN C=C[C@@H](C)N[C@H](C)c1ccc(=O)[nH]n1 379610668 538423403 /nfs/dbraw/zinc/42/34/03/538423403.db2.gz TUVKRANSHYVKAD-HTQZYQBOSA-N 0 3 193.250 1.407 20 30 ADEDHN C=C[C@H](C)N[C@@H](C)c1ccc(=O)[nH]n1 379610671 538423484 /nfs/dbraw/zinc/42/34/84/538423484.db2.gz TUVKRANSHYVKAD-YUMQZZPRSA-N 0 3 193.250 1.407 20 30 ADEDHN C=C[C@@H](C)N[C@@H](C)c1ccc(=O)[nH]n1 379610670 538423679 /nfs/dbraw/zinc/42/36/79/538423679.db2.gz TUVKRANSHYVKAD-SFYZADRCSA-N 0 3 193.250 1.407 20 30 ADEDHN C=CC[C@H](CO)CNCc1ccco1 379638944 538424449 /nfs/dbraw/zinc/42/44/49/538424449.db2.gz SWBCNIXLRRYJAE-JTQLQIEISA-N 0 3 195.262 1.554 20 30 ADEDHN C=CCNC(=O)CNC1CC(C)(C)C1 379631361 538424542 /nfs/dbraw/zinc/42/45/42/538424542.db2.gz NXXWSJICRVUZRP-UHFFFAOYSA-N 0 3 196.294 1.067 20 30 ADEDHN C=CC[C@@H](CO)CNCc1ccco1 379638947 538425027 /nfs/dbraw/zinc/42/50/27/538425027.db2.gz SWBCNIXLRRYJAE-SNVBAGLBSA-N 0 3 195.262 1.554 20 30 ADEDHN C=CCCCN1CCOC[C@H]1C 381851896 538427646 /nfs/dbraw/zinc/42/76/46/538427646.db2.gz KTVDMCHBVBUNBA-SNVBAGLBSA-N 0 3 169.268 1.673 20 30 ADEDHN C=C[C@@H](C)NC(=O)CN(CC)CC 388308877 538430870 /nfs/dbraw/zinc/43/08/70/538430870.db2.gz QTQAZJDIRHDWAP-SECBINFHSA-N 0 3 184.283 1.019 20 30 ADEDHN CC#CCN[C@]1(CCC)CCOC1 388263065 538430133 /nfs/dbraw/zinc/43/01/33/538430133.db2.gz AYZMZOZKCWPBLB-LLVKDONJSA-N 0 3 181.279 1.559 20 30 ADEDHN CC#CCN[C@@]1(CCC)CCOC1 388263066 538430458 /nfs/dbraw/zinc/43/04/58/538430458.db2.gz AYZMZOZKCWPBLB-NSHDSACASA-N 0 3 181.279 1.559 20 30 ADEDHN C=C[C@H](C)NC(=O)CN(CC)CC 388308878 538430851 /nfs/dbraw/zinc/43/08/51/538430851.db2.gz QTQAZJDIRHDWAP-VIFPVBQESA-N 0 3 184.283 1.019 20 30 ADEDHN C=CCCc1csc(NC(=N)N)n1 388283427 538430922 /nfs/dbraw/zinc/43/09/22/538430922.db2.gz OCYZVGYBRDQPBN-UHFFFAOYSA-N 0 3 196.279 1.567 20 30 ADEDHN C=C(C)CNC(=O)CN(CC)CC 388300486 538431100 /nfs/dbraw/zinc/43/11/00/538431100.db2.gz NKFKFQHDTQLIOB-UHFFFAOYSA-N 0 3 184.283 1.021 20 30 ADEDHN CC#CCN(CCO)[C@@H](C)CC 388401187 538431792 /nfs/dbraw/zinc/43/17/92/538431792.db2.gz NWYOUMBNCHMJRK-JTQLQIEISA-N 0 3 169.268 1.103 20 30 ADEDHN C=CCN(C)CCOC1CCC1 388435139 538432479 /nfs/dbraw/zinc/43/24/79/538432479.db2.gz PNACVYVJIAKRML-UHFFFAOYSA-N 0 3 169.268 1.673 20 30 ADEDHN C=CCN(C[C@@H]1CCCO1)C1CC1 388610654 538434513 /nfs/dbraw/zinc/43/45/13/538434513.db2.gz YBWQKTBPMQFLOV-NSHDSACASA-N 0 3 181.279 1.816 20 30 ADEDHN C=CCN(C)CCc1ccncc1 388606807 538434617 /nfs/dbraw/zinc/43/46/17/538434617.db2.gz VUDCRLIUBQZAJS-UHFFFAOYSA-N 0 3 176.263 1.742 20 30 ADEDHN C=C(C)CN[C@H](C(N)=O)C(C)(C)C 388634809 538435310 /nfs/dbraw/zinc/43/53/10/538435310.db2.gz MHMCSJPNUFYOAZ-MRVPVSSYSA-N 0 3 184.283 1.052 20 30 ADEDHN C=C[C@H](C)NC(=O)[C@@H](CC)N(C)C 388677228 538436447 /nfs/dbraw/zinc/43/64/47/538436447.db2.gz ZIDMDMBKTOVWBU-DTWKUNHWSA-N 0 3 184.283 1.017 20 30 ADEDHN C=C[C@@H](C)NC(=O)[C@H](CC)N(C)C 388677226 538436124 /nfs/dbraw/zinc/43/61/24/538436124.db2.gz ZIDMDMBKTOVWBU-BDAKNGLRSA-N 0 3 184.283 1.017 20 30 ADEDHN C=C[C@@H](C)NC(=O)[C@@H](CC)N(C)C 388677230 538436345 /nfs/dbraw/zinc/43/63/45/538436345.db2.gz ZIDMDMBKTOVWBU-RKDXNWHRSA-N 0 3 184.283 1.017 20 30 ADEDHN C=C[C@H](C)NC(=O)[C@H](CC)N(C)C 388677229 538436490 /nfs/dbraw/zinc/43/64/90/538436490.db2.gz ZIDMDMBKTOVWBU-IUCAKERBSA-N 0 3 184.283 1.017 20 30 ADEDHN C=C(C)CN(C)CCn1ccnc1 388741058 538436841 /nfs/dbraw/zinc/43/68/41/538436841.db2.gz XWOZYHLDWJRIEJ-UHFFFAOYSA-N 0 3 179.267 1.391 20 30 ADEDHN C=CCCN1CCO[C@@H](C(C)C)C1 388777042 538437011 /nfs/dbraw/zinc/43/70/11/538437011.db2.gz ILLSJTWKDCLPLL-LLVKDONJSA-N 0 3 183.295 1.919 20 30 ADEDHN C=CCN[C@@H](CO)c1ccccc1C 388819500 538437603 /nfs/dbraw/zinc/43/76/03/538437603.db2.gz IQLQAWDMFNOACF-LBPRGKRZSA-N 0 3 191.274 1.804 20 30 ADEDHN C=CCN[C@H](CO)c1ccccc1C 388819499 538437680 /nfs/dbraw/zinc/43/76/80/538437680.db2.gz IQLQAWDMFNOACF-GFCCVEGCSA-N 0 3 191.274 1.804 20 30 ADEDHN CC#CCN(C)CCN(C)C1CC1 388819242 538438011 /nfs/dbraw/zinc/43/80/11/538438011.db2.gz SVOFVZTXJSWZNH-UHFFFAOYSA-N 0 3 180.295 1.036 20 30 ADEDHN C=CCN(CC=C)CCC[C@@H](C)O 388937055 538438552 /nfs/dbraw/zinc/43/85/52/538438552.db2.gz WAJRKRSRXYOZGA-LLVKDONJSA-N 0 3 183.295 1.821 20 30 ADEDHN C=CCN(CC=C)CCC[C@H](C)O 388937056 538438759 /nfs/dbraw/zinc/43/87/59/538438759.db2.gz WAJRKRSRXYOZGA-NSHDSACASA-N 0 3 183.295 1.821 20 30 ADEDHN C=CCN1CCC[C@@](CC)(CO)C1 388923383 538438895 /nfs/dbraw/zinc/43/88/95/538438895.db2.gz SDTKXPPBGBWBGT-LLVKDONJSA-N 0 3 183.295 1.657 20 30 ADEDHN C=CCCCCNCc1ccnn1C 389287412 538440449 /nfs/dbraw/zinc/44/04/49/538440449.db2.gz WTMGXZBZVACIES-UHFFFAOYSA-N 0 3 193.294 1.866 20 30 ADEDHN C=CCCCCNCc1ccn(C)n1 389349431 538441285 /nfs/dbraw/zinc/44/12/85/538441285.db2.gz NKJVHAFINXNIHS-UHFFFAOYSA-N 0 3 193.294 1.866 20 30 ADEDHN C=CCCCCCN(C)C(=O)[C@@H](C)N 393615634 538441372 /nfs/dbraw/zinc/44/13/72/538441372.db2.gz OYCKYZFYDTXXEE-SNVBAGLBSA-N 0 3 198.310 1.538 20 30 ADEDHN CC#CCN1CCC[C@@H]1COC 144275368 541306393 /nfs/dbraw/zinc/30/63/93/541306393.db2.gz PBMARQLAVHNSDM-SNVBAGLBSA-N 0 3 167.252 1.121 20 30 ADEDHN C=CCN1CCN(C)C(C)(C)C1 144381120 541306599 /nfs/dbraw/zinc/30/65/99/541306599.db2.gz XRUPAAKRZYBDKO-UHFFFAOYSA-N 0 3 168.284 1.198 20 30 ADEDHN CC#CCN1CCC[C@H]1COC 144275576 541306929 /nfs/dbraw/zinc/30/69/29/541306929.db2.gz PBMARQLAVHNSDM-JTQLQIEISA-N 0 3 167.252 1.121 20 30 ADEDHN C=CC[C@H](N)C(=O)C1CCC1 226833709 541319239 /nfs/dbraw/zinc/31/92/39/541319239.db2.gz SQJIZFBZNZQQDQ-QMMMGPOBSA-N 0 3 153.225 1.259 20 30 ADEDHN C=CC[C@@H](N)C(=O)C1CCC1 226833702 541319266 /nfs/dbraw/zinc/31/92/66/541319266.db2.gz SQJIZFBZNZQQDQ-MRVPVSSYSA-N 0 3 153.225 1.259 20 30 ADEDHN C=CCCC(=O)C1(N)CCC1 226778775 541319467 /nfs/dbraw/zinc/31/94/67/541319467.db2.gz UNPORJCPBXJQAL-UHFFFAOYSA-N 0 3 153.225 1.403 20 30 ADEDHN C=CCCCN1C[C@@H](CO)O[C@H](C)C1 299921670 541326774 /nfs/dbraw/zinc/32/67/74/541326774.db2.gz ZZPPIUPRGJFJNW-MNOVXSKESA-N 0 3 199.294 1.034 20 30 ADEDHN C=CCCCN1C[C@H](C)O[C@H](CO)C1 299921671 541326833 /nfs/dbraw/zinc/32/68/33/541326833.db2.gz ZZPPIUPRGJFJNW-QWRGUYRKSA-N 0 3 199.294 1.034 20 30 ADEDHN C=C(C)CCN1C[C@H](C)O[C@H](CO)C1 299916077 541327081 /nfs/dbraw/zinc/32/70/81/541327081.db2.gz RVHSCYJMHZEOKK-QWRGUYRKSA-N 0 3 199.294 1.034 20 30 ADEDHN C=C(C)CCN1C[C@@H](CO)O[C@H](C)C1 299916075 541327126 /nfs/dbraw/zinc/32/71/26/541327126.db2.gz RVHSCYJMHZEOKK-MNOVXSKESA-N 0 3 199.294 1.034 20 30 ADEDHN C=CCC(=O)[C@@H](N)C1CCC1 307658839 541331594 /nfs/dbraw/zinc/33/15/94/541331594.db2.gz SOCBHJCSGCIBBT-VIFPVBQESA-N 0 3 153.225 1.259 20 30 ADEDHN C=CCC(=O)[C@H](N)C1CCC1 307658838 541331653 /nfs/dbraw/zinc/33/16/53/541331653.db2.gz SOCBHJCSGCIBBT-SECBINFHSA-N 0 3 153.225 1.259 20 30 ADEDHN N#C[C@H]1CC[C@H](N2CCCOCC2)C1 334376796 541333998 /nfs/dbraw/zinc/33/39/98/541333998.db2.gz WBOUAKRJKOSBHZ-QWRGUYRKSA-N 0 3 194.278 1.401 20 30 ADEDHN N#C[C@H]1CC[C@@H](N2CCCOCC2)C1 334376798 541334019 /nfs/dbraw/zinc/33/40/19/541334019.db2.gz WBOUAKRJKOSBHZ-WDEREUQCSA-N 0 3 194.278 1.401 20 30 ADEDHN N#C[C@@H]1CC[C@@H](N2CCCOCC2)C1 334376794 541334036 /nfs/dbraw/zinc/33/40/36/541334036.db2.gz WBOUAKRJKOSBHZ-GHMZBOCLSA-N 0 3 194.278 1.401 20 30 ADEDHN N#C[C@@H]1CC[C@H](N2CCCOCC2)C1 334376795 541334052 /nfs/dbraw/zinc/33/40/52/541334052.db2.gz WBOUAKRJKOSBHZ-MNOVXSKESA-N 0 3 194.278 1.401 20 30 ADEDHN C=CCN(C)C1(COC)CC1 379300450 541337050 /nfs/dbraw/zinc/33/70/50/541337050.db2.gz PCRMWFRCMQBLCA-UHFFFAOYSA-N 0 3 155.241 1.283 20 30 ADEDHN C=C(C)CN(C)CCOCC(F)F 388371253 541341297 /nfs/dbraw/zinc/34/12/97/541341297.db2.gz XIRCTSVIFGTOFK-UHFFFAOYSA-N 0 3 193.237 1.776 20 30 ADEDHN C#C[C@@H](CC)NCc1c(C)n[nH]c1C 229885724 757035217 /nfs/dbraw/zinc/03/52/17/757035217.db2.gz LOVPPBLNEGKVJZ-JTQLQIEISA-N 0 3 191.278 1.528 20 30 ADEDHN C#C[C@H](CC)NCc1ccn(C)c1 229888212 757035660 /nfs/dbraw/zinc/03/56/60/757035660.db2.gz RCKMULRXEPVDOX-LLVKDONJSA-N 0 3 176.263 1.527 20 30 ADEDHN C#C[C@H](CC)NCc1c(C)n[nH]c1C 229885729 757035573 /nfs/dbraw/zinc/03/55/73/757035573.db2.gz 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1.509 20 30 ADEDHN C#CCCN1C[C@H](CC)O[C@H](C)C1 685969219 757296276 /nfs/dbraw/zinc/29/62/76/757296276.db2.gz VBEZUKHTFPVQQK-MNOVXSKESA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCCN1C[C@H](C)O[C@@H](CC)C1 685969220 757298833 /nfs/dbraw/zinc/29/88/33/757298833.db2.gz VBEZUKHTFPVQQK-QWRGUYRKSA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCCN1C[C@@H](C)O[C@H](CC)C1 685969218 757299167 /nfs/dbraw/zinc/29/91/67/757299167.db2.gz VBEZUKHTFPVQQK-GHMZBOCLSA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCCN1CCOC[C@]1(C)CC 685969603 757299447 /nfs/dbraw/zinc/29/94/47/757299447.db2.gz XPDQEFWDVPYPCU-NSHDSACASA-N 0 3 181.279 1.511 20 30 ADEDHN N#CCCNC1(CCO)CCCCC1 687320373 757313560 /nfs/dbraw/zinc/31/35/60/757313560.db2.gz YIQVGSWCDBVTOF-UHFFFAOYSA-N 0 3 196.294 1.575 20 30 ADEDHN C#CCCCNCc1cc(C)n(C)n1 688073668 757336103 /nfs/dbraw/zinc/33/61/03/757336103.db2.gz NZQLMVDLHJXGCS-UHFFFAOYSA-N 0 3 191.278 1.232 20 30 ADEDHN C#CCCN1CC[C@@H](F)C1 689894367 757346942 /nfs/dbraw/zinc/34/69/42/757346942.db2.gz 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/nfs/dbraw/zinc/36/55/43/757365543.db2.gz ZOQLSGQKVNUYQP-UHFFFAOYSA-N 0 3 193.290 1.653 20 30 ADEDHN C[C@@H](CCCCO)NCC1(C#N)CC1 691581428 757366875 /nfs/dbraw/zinc/36/68/75/757366875.db2.gz XQMQUJHCONRTOD-JTQLQIEISA-N 0 3 196.294 1.431 20 30 ADEDHN C=CCNCc1cccc2c1OCC2 693172430 757387027 /nfs/dbraw/zinc/38/70/27/757387027.db2.gz GERGBORSEYPJBQ-UHFFFAOYSA-N 0 3 189.258 1.897 20 30 ADEDHN C#CCCCCNCc1nc(C)c[nH]1 693517947 757391231 /nfs/dbraw/zinc/39/12/31/757391231.db2.gz RRLUOJVOHFTHPV-UHFFFAOYSA-N 0 3 191.278 1.611 20 30 ADEDHN C#C[C@@](C)(CC)NCc1cn[nH]c1 693471121 757394575 /nfs/dbraw/zinc/39/45/75/757394575.db2.gz ROLJVUHMHJCNIV-JTQLQIEISA-N 0 3 177.251 1.301 20 30 ADEDHN C#C[C@](C)(CC)NCc1cn[nH]c1 693471126 757395278 /nfs/dbraw/zinc/39/52/78/757395278.db2.gz ROLJVUHMHJCNIV-SNVBAGLBSA-N 0 3 177.251 1.301 20 30 ADEDHN C#CCCCNCc1nc(C)c[nH]1 693499008 757395464 /nfs/dbraw/zinc/39/54/64/757395464.db2.gz VEMGQWDMPZTVFT-UHFFFAOYSA-N 0 3 177.251 1.221 20 30 ADEDHN C=C(Cl)CN[C@H](COC)C(C)C 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197.278 1.400 20 30 ADEDHN C=C(C)CN1CCC[C@H]1C1OCCO1 885863833 757559854 /nfs/dbraw/zinc/55/98/54/757559854.db2.gz GFKJBGYAVKPUOX-JTQLQIEISA-N 0 3 197.278 1.400 20 30 ADEDHN C=CCN1CC[C@H](NC(=O)CC)[C@H]1C 1088435687 757577470 /nfs/dbraw/zinc/57/74/70/757577470.db2.gz MCBGNWCGYPTUPE-ZJUUUORDSA-N 0 3 196.294 1.161 20 30 ADEDHN C#CCN1CCCC[C@H]1COC 306905989 572830422 /nfs/dbraw/zinc/83/04/22/572830422.db2.gz YCKAHDMOSPFQLM-JTQLQIEISA-N 0 3 167.252 1.121 20 30 ADEDHN CC(C)(C)ON=C1CN2CCC1CC2 1116408933 757597793 /nfs/dbraw/zinc/59/77/93/757597793.db2.gz PHNYUDUUBYXCHY-UHFFFAOYSA-N 0 3 196.294 1.883 20 30 ADEDHN C#CCN(CCC(=O)CC)CC1CC1 1116774920 757619855 /nfs/dbraw/zinc/61/98/55/757619855.db2.gz ZJTMAIUWRLZALP-UHFFFAOYSA-N 0 3 193.290 1.701 20 30 ADEDHN C#C[C@@H](C)NC[C@H](OC)C1CC1 393479465 572920373 /nfs/dbraw/zinc/92/03/73/572920373.db2.gz NQMIKNZOBMXYIG-SCZZXKLOSA-N 0 3 167.252 1.023 20 30 ADEDHN N#C[C@H]1CCCC(=Nn2cnnc2)C1 1117702052 757634701 /nfs/dbraw/zinc/63/47/01/757634701.db2.gz KVQSLFOWYFGPCY-QMMMGPOBSA-N 0 3 189.222 1.196 20 30 ADEDHN N#C[C@@H]1CCCC(=Nn2cnnc2)C1 1117702051 757638104 /nfs/dbraw/zinc/63/81/04/757638104.db2.gz KVQSLFOWYFGPCY-MRVPVSSYSA-N 0 3 189.222 1.196 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@@H](O)C(C)(C)C 308217818 572998661 /nfs/dbraw/zinc/99/86/61/572998661.db2.gz AVPSEJLEBMLRMA-NXEZZACHSA-N 0 3 183.295 1.347 20 30 ADEDHN C=CCC[C@H]1CCCN1C(=O)[C@@H](C)N 1122466208 757836017 /nfs/dbraw/zinc/83/60/17/757836017.db2.gz MIPNOVICSVHIIH-ZJUUUORDSA-N 0 3 196.294 1.291 20 30 ADEDHN C=CCC[C@@H]1CCCN1C(=O)[C@@H](C)N 1122466207 757836724 /nfs/dbraw/zinc/83/67/24/757836724.db2.gz MIPNOVICSVHIIH-NXEZZACHSA-N 0 3 196.294 1.291 20 30 ADEDHN Cn1ccnc1C(C#N)C(=O)C1CC1 1122524038 757839217 /nfs/dbraw/zinc/83/92/17/757839217.db2.gz RKTKJCXCOIQVMC-MRVPVSSYSA-N 0 3 189.218 1.006 20 30 ADEDHN Cn1ccnc1C(C#N)C(=O)C1CC1 1122524039 757840923 /nfs/dbraw/zinc/84/09/23/757840923.db2.gz RKTKJCXCOIQVMC-QMMMGPOBSA-N 0 3 189.218 1.006 20 30 ADEDHN N#CC1(CN[C@H](CCO)C2CC2)CC1 308504813 573148126 /nfs/dbraw/zinc/14/81/26/573148126.db2.gz DBOOACHZXYSPDS-SNVBAGLBSA-N 0 3 194.278 1.041 20 30 ADEDHN CSC1(C=Nn2cnnc2)CCC1 308304360 573199291 /nfs/dbraw/zinc/19/92/91/573199291.db2.gz MTDQVHWKKCDCCT-UHFFFAOYSA-N 0 3 196.279 1.398 20 30 ADEDHN C=CCCCNC(=O)[C@@H](N)CC(C)C 308518645 573220647 /nfs/dbraw/zinc/22/06/47/573220647.db2.gz GOISXORWQNRDPZ-JTQLQIEISA-N 0 3 198.310 1.442 20 30 ADEDHN CC(C)CCC(N=NC(=N)N)C1CC1 308521147 573243588 /nfs/dbraw/zinc/24/35/88/573243588.db2.gz HQQSCOBHSIOOJU-UHFFFAOYSA-N 0 3 196.298 1.672 20 30 ADEDHN C=C[C@H](COC)N[C@H]1CC[C@@H](C#N)C1 308523634 573245650 /nfs/dbraw/zinc/24/56/50/573245650.db2.gz PYMPNVPHZLXOLM-MXWKQRLJSA-N 0 3 194.278 1.469 20 30 ADEDHN C=C[C@H](COC)N[C@H]1CC[C@H](C#N)C1 308523384 573245920 /nfs/dbraw/zinc/24/59/20/573245920.db2.gz PYMPNVPHZLXOLM-AXFHLTTASA-N 0 3 194.278 1.469 20 30 ADEDHN CC(Cc1ccsc1)N=NC(=N)N 308352931 573343442 /nfs/dbraw/zinc/34/34/42/573343442.db2.gz ZKLQIEDFWDTYJP-UHFFFAOYSA-N 0 3 196.279 1.150 20 30 ADEDHN CCC[C@@H](C)C(CC)N=NC(=N)N 308363836 573359656 /nfs/dbraw/zinc/35/96/56/573359656.db2.gz NDPGFVKJXUVSHI-SSDOTTSWSA-N 0 3 184.287 1.672 20 30 ADEDHN C=CCN1CC[C@H](C(=O)OC)[C@H]1C 308379592 573393741 /nfs/dbraw/zinc/39/37/41/573393741.db2.gz UFRMGYDIHDDQCW-BDAKNGLRSA-N 0 3 183.251 1.056 20 30 ADEDHN C=CCN1CC[C@@H](C(=O)OC)[C@@H]1C 308379594 573394028 /nfs/dbraw/zinc/39/40/28/573394028.db2.gz UFRMGYDIHDDQCW-DTWKUNHWSA-N 0 3 183.251 1.056 20 30 ADEDHN C#CCN(CC)Cc1ccn(C)c1 308383065 573408012 /nfs/dbraw/zinc/40/80/12/573408012.db2.gz VKRCRRPUBVIJJN-UHFFFAOYSA-N 0 3 176.263 1.480 20 30 ADEDHN C#C[C@@H](C)NC[C@H](CCC)OC 393518387 573414748 /nfs/dbraw/zinc/41/47/48/573414748.db2.gz MRRZVDNTAYGTTR-ZJUUUORDSA-N 0 3 169.268 1.413 20 30 ADEDHN C=C(Cl)CN[C@]1(C)CCO[C@@H]1C 235595295 573437220 /nfs/dbraw/zinc/43/72/20/573437220.db2.gz ZLIKWKKDWVBBTR-RKDXNWHRSA-N 0 3 189.686 1.896 20 30 ADEDHN CC(C#N)C(=O)NCCC1CCC1 130056595 573445820 /nfs/dbraw/zinc/44/58/20/573445820.db2.gz SKJADHHIXFZRMM-QMMMGPOBSA-N 0 3 180.251 1.452 20 30 ADEDHN CO[C@@H]1CCN(CCCC#N)C1 234824588 571972651 /nfs/dbraw/zinc/97/26/51/571972651.db2.gz SEDKNYJIXHZZPJ-SECBINFHSA-N 0 3 168.240 1.011 20 30 ADEDHN N#CC1C(=O)C[C@@H]2CCCC[C@H]12 214833888 572041947 /nfs/dbraw/zinc/04/19/47/572041947.db2.gz HOILNLBPZBWIQB-XHNCKOQMSA-N 0 3 163.220 1.905 20 30 ADEDHN C#C[C@@H](C)N(C)CCOCC(F)F 388667918 572187277 /nfs/dbraw/zinc/18/72/77/572187277.db2.gz XCQHFUFWJIQXLN-MRVPVSSYSA-N 0 3 191.221 1.222 20 30 ADEDHN C#CCN[C@H](C)c1ccncc1CC 308607471 573498289 /nfs/dbraw/zinc/49/82/89/573498289.db2.gz PUUXBPFFPFPROD-SNVBAGLBSA-N 0 3 188.274 1.928 20 30 ADEDHN C#CCN[C@@H](C)c1ccncc1CC 308607465 573499247 /nfs/dbraw/zinc/49/92/47/573499247.db2.gz PUUXBPFFPFPROD-JTQLQIEISA-N 0 3 188.274 1.928 20 30 ADEDHN C#CCN(CC)CC1(SC)CC1 308000987 572379660 /nfs/dbraw/zinc/37/96/60/572379660.db2.gz ZMECPDFNKIFLMD-UHFFFAOYSA-N 0 3 183.320 1.837 20 30 ADEDHN C#CCN1CCC2(CCC2)CC1 307746677 572798181 /nfs/dbraw/zinc/79/81/81/572798181.db2.gz WBCXIYJJTNTRLO-UHFFFAOYSA-N 0 3 163.264 1.886 20 30 ADEDHN C#C[C@@H](NC1CC(C)C1)[C@H]1CCCO1 306928198 572844069 /nfs/dbraw/zinc/84/40/69/572844069.db2.gz XDWUKCONKMIXFW-KIDURHIOSA-N 0 3 193.290 1.555 20 30 ADEDHN C#C[C@H](C)N[C@H](CCCC)COC 308218403 572998980 /nfs/dbraw/zinc/99/89/80/572998980.db2.gz KDEPAOOBOKRZLO-WDEREUQCSA-N 0 3 183.295 1.803 20 30 ADEDHN C#C[C@@H](C)N[C@@H](CCCC)COC 308218014 572998749 /nfs/dbraw/zinc/99/87/49/572998749.db2.gz KDEPAOOBOKRZLO-MNOVXSKESA-N 0 3 183.295 1.803 20 30 ADEDHN C=CCN(C)CC[C@H]1CCOC1=O 308478754 573027140 /nfs/dbraw/zinc/02/71/40/573027140.db2.gz MQFQESYWWIFWMH-VIFPVBQESA-N 0 3 183.251 1.057 20 30 ADEDHN C#CCCCN1CC[C@H](F)C1 689901109 573037824 /nfs/dbraw/zinc/03/78/24/573037824.db2.gz YZEUDTBUXDDNIQ-VIFPVBQESA-N 0 3 155.216 1.444 20 30 ADEDHN C#CCN(CCC[C@@H](C)O)C1CC1 308280878 573137878 /nfs/dbraw/zinc/13/78/78/573137878.db2.gz WZLTVKNILNSPJN-SNVBAGLBSA-N 0 3 181.279 1.245 20 30 ADEDHN CC[C@H](C)N(OC)C(=O)C(C)C#N 308295041 573183330 /nfs/dbraw/zinc/18/33/30/573183330.db2.gz JOOIZXWUNBMCDR-SFYZADRCSA-N 0 3 184.239 1.335 20 30 ADEDHN C#CCN(C)Cc1ccccc1O 238305745 573183405 /nfs/dbraw/zinc/18/34/05/573183405.db2.gz RGBZRULSPKQKKB-UHFFFAOYSA-N 0 3 175.231 1.457 20 30 ADEDHN C[C@H]1CC[C@@H](C=Nn2cnnc2)C1 308303814 573195587 /nfs/dbraw/zinc/19/55/87/573195587.db2.gz NGRYNBXYRWACOT-DTWKUNHWSA-N 0 3 178.239 1.548 20 30 ADEDHN C#CCNCC(CC)(CC)C(=O)OC 308524188 573250754 /nfs/dbraw/zinc/25/07/54/573250754.db2.gz QFYUFZGIXNHGQJ-UHFFFAOYSA-N 0 3 197.278 1.189 20 30 ADEDHN CC[C@@H](CC#N)N[C@@H](C)CCO 133111656 573368615 /nfs/dbraw/zinc/36/86/15/573368615.db2.gz JIQQFKYAOQGVGO-IUCAKERBSA-N 0 3 170.256 1.039 20 30 ADEDHN C=CCN1CC[C@@H](C(=O)OC)[C@H]1C 308379598 573392378 /nfs/dbraw/zinc/39/23/78/573392378.db2.gz UFRMGYDIHDDQCW-RKDXNWHRSA-N 0 3 183.251 1.056 20 30 ADEDHN CC1CCN(CCO[C@@H](C)C#N)CC1 308589993 573453634 /nfs/dbraw/zinc/45/36/34/573453634.db2.gz OCWWCPYKZYHSCD-NSHDSACASA-N 0 3 196.294 1.647 20 30 ADEDHN C#C[C@@H](C)NCC1(OC)CCCCC1 308584880 573472264 /nfs/dbraw/zinc/47/22/64/573472264.db2.gz HXFZPMSCVUGFDN-LLVKDONJSA-N 0 3 195.306 1.947 20 30 ADEDHN C=CCNCc1cccnc1N(C)C 308625956 573567147 /nfs/dbraw/zinc/56/71/47/573567147.db2.gz WDRICYAGBJOJNS-UHFFFAOYSA-N 0 3 191.278 1.423 20 30 ADEDHN C#CCN[C@H]1C[C@H](OC(C)C)C1(C)C 308640961 573588927 /nfs/dbraw/zinc/58/89/27/573588927.db2.gz DTHLKQABIJSGPT-QWRGUYRKSA-N 0 3 195.306 1.801 20 30 ADEDHN C=C(Cl)CNC[C@@H](OC)C1CC1 393540320 573597154 /nfs/dbraw/zinc/59/71/54/573597154.db2.gz DJRSUNBAOXCBJQ-SECBINFHSA-N 0 3 189.686 1.754 20 30 ADEDHN C[C@@H](CCn1cccn1)NCCC#N 308642802 573613670 /nfs/dbraw/zinc/61/36/70/573613670.db2.gz FRYICNIRNRBKMG-JTQLQIEISA-N 0 3 192.266 1.165 20 30 ADEDHN C=CCCOCCNCc1c[nH]cn1 126689389 573628533 /nfs/dbraw/zinc/62/85/33/573628533.db2.gz ZKFQLFAXFOVCAM-UHFFFAOYSA-N 0 3 195.266 1.092 20 30 ADEDHN C=CCCOCCNCc1cnc[nH]1 126689389 573628538 /nfs/dbraw/zinc/62/85/38/573628538.db2.gz ZKFQLFAXFOVCAM-UHFFFAOYSA-N 0 3 195.266 1.092 20 30 ADEDHN C=C[C@@H](C)N[C@H](C)c1cc(C)nn1C 308663985 573663424 /nfs/dbraw/zinc/66/34/24/573663424.db2.gz RKEPOGDWLOVMRE-PSASIEDQSA-N 0 3 193.294 1.954 20 30 ADEDHN C[C@H](NCCCCC#N)c1ncc[nH]1 308662022 573667046 /nfs/dbraw/zinc/66/70/46/573667046.db2.gz QOEAEXBGAVPFFM-VIFPVBQESA-N 0 3 192.266 1.754 20 30 ADEDHN CC[C@@H]1CCCC1=Nn1cnnc1 388251867 573685576 /nfs/dbraw/zinc/68/55/76/573685576.db2.gz XFNUTZDCAMAMBK-MRVPVSSYSA-N 0 3 178.239 1.692 20 30 ADEDHN C=C(C)CN(C)CCC(=O)C1CC1 308417126 573690871 /nfs/dbraw/zinc/69/08/71/573690871.db2.gz NMPLDQSGZQCTKO-UHFFFAOYSA-N 0 3 181.279 1.864 20 30 ADEDHN C=CCCCC(=O)NCCN(C)C 308419617 573694678 /nfs/dbraw/zinc/69/46/78/573694678.db2.gz OGMRGZMUXPWODI-UHFFFAOYSA-N 0 3 184.283 1.021 20 30 ADEDHN C#C[C@@H](CC)N[C@H](C)COC(C)C 393552679 573704029 /nfs/dbraw/zinc/70/40/29/573704029.db2.gz DRAXUMUIPKBBKW-MNOVXSKESA-N 0 3 183.295 1.801 20 30 ADEDHN CC1CCC(N=NC(=N)N)CC1 84147252 573783178 /nfs/dbraw/zinc/78/31/78/573783178.db2.gz LCFBJGOAPLICFR-UHFFFAOYSA-N 0 3 168.244 1.036 20 30 ADEDHN N=C(N)N=NC1CCCCCCC1 84147270 573783587 /nfs/dbraw/zinc/78/35/87/573783587.db2.gz KXZCEONKYOIOHP-UHFFFAOYSA-N 0 3 182.271 1.570 20 30 ADEDHN C#Cc1ccc(CNC[C@H](C)O)cc1 308747674 573800167 /nfs/dbraw/zinc/80/01/67/573800167.db2.gz SESVURAWUVZVAF-JTQLQIEISA-N 0 3 189.258 1.138 20 30 ADEDHN C#Cc1ccc(CNC[C@@H](C)O)cc1 308747675 573801399 /nfs/dbraw/zinc/80/13/99/573801399.db2.gz SESVURAWUVZVAF-SNVBAGLBSA-N 0 3 189.258 1.138 20 30 ADEDHN C#C[C@H](C)NC[C@@](C)(OC)C1CC1 393568229 573809569 /nfs/dbraw/zinc/80/95/69/573809569.db2.gz QRHQUGNIWNFLMW-GXSJLCMTSA-N 0 3 181.279 1.413 20 30 ADEDHN C#C[C@H](C)NC[C@](C)(OC)C1CC1 393568234 573811678 /nfs/dbraw/zinc/81/16/78/573811678.db2.gz QRHQUGNIWNFLMW-ONGXEEELSA-N 0 3 181.279 1.413 20 30 ADEDHN C#CCCNC(C)(C)c1cnn(C)c1 308756244 573834808 /nfs/dbraw/zinc/83/48/08/573834808.db2.gz WOFVDXMSBUBQJI-UHFFFAOYSA-N 0 3 191.278 1.268 20 30 ADEDHN [S-][C@H]1CC[N@@H+]2CCC[C@H]12 123285175 573978269 /nfs/dbraw/zinc/97/82/69/573978269.db2.gz HUKUAAXAARFYLT-RQJHMYQMSA-N 0 3 143.255 1.153 20 30 ADEDHN [S-][C@H]1CC[N@H+]2CCC[C@H]12 123285175 573978274 /nfs/dbraw/zinc/97/82/74/573978274.db2.gz HUKUAAXAARFYLT-RQJHMYQMSA-N 0 3 143.255 1.153 20 30 ADEDHN C=CCN1CCc2ncncc2C1 585380429 574011353 /nfs/dbraw/zinc/01/13/53/574011353.db2.gz XSXBTVJVRSWCES-UHFFFAOYSA-N 0 3 175.235 1.021 20 30 ADEDHN CC[C@@H]1C[C@H](N[C@@H](C)CC#N)CCO1 1170195223 761041339 /nfs/dbraw/zinc/04/13/39/761041339.db2.gz JQSBMSGYXQVMMM-HBNTYKKESA-N 0 3 196.294 1.836 20 30 ADEDHN CC[C@@H]1C[C@@H](N[C@@H](C)CC#N)CCO1 1170195221 761041738 /nfs/dbraw/zinc/04/17/38/761041738.db2.gz JQSBMSGYXQVMMM-GARJFASQSA-N 0 3 196.294 1.836 20 30 ADEDHN C=CCNC(=O)[C@@H](N)C1CCCCC1 83342600 1169112748 /nfs/dbraw/zinc/11/27/48/1169112748.db2.gz DOMBSBRCMXJLHH-JTQLQIEISA-N 0 3 196.294 1.196 20 30 ADEDHN N#CCCNC[C@H]1C=CCC1 711758261 673915495 /nfs/dbraw/zinc/91/54/95/673915495.db2.gz HIPNPPHJCCUSPL-VIFPVBQESA-N 0 3 150.225 1.456 20 30 ADEDHN C#CCN(C)[C@H]1CC[C@H](C#N)C1 307233141 673918057 /nfs/dbraw/zinc/91/80/57/673918057.db2.gz LXVZCOCCOAAODS-UWVGGRQHSA-N 0 3 162.236 1.244 20 30 ADEDHN C#CCN(C)[C@@H]1CC[C@@H](C#N)C1 307233127 673918124 /nfs/dbraw/zinc/91/81/24/673918124.db2.gz LXVZCOCCOAAODS-NXEZZACHSA-N 0 3 162.236 1.244 20 30 ADEDHN C#CCN1CCS[C@@H](C(C)C)C1 307448400 673920274 /nfs/dbraw/zinc/92/02/74/673920274.db2.gz QLHBPNSMRRCUAC-SNVBAGLBSA-N 0 3 183.320 1.693 20 30 ADEDHN C=CCN(Cc1cn[nH]c1)C(C)C 308142578 673927105 /nfs/dbraw/zinc/92/71/05/673927105.db2.gz JQHMDSCNMBPYCF-UHFFFAOYSA-N 0 3 179.267 1.806 20 30 ADEDHN C#CCCN(C)Cc1cccc(=O)[nH]1 933399936 673931179 /nfs/dbraw/zinc/93/11/79/673931179.db2.gz YCISLOOARJTSLX-UHFFFAOYSA-N 0 3 190.246 1.242 20 30 ADEDHN C=C(CC)CN[C@H](C)c1cnnn1C 926551275 673939581 /nfs/dbraw/zinc/93/95/81/673939581.db2.gz RDMVPPWOBVPIPH-SECBINFHSA-N 0 3 194.282 1.432 20 30 ADEDHN C=C(CC)CN[C@@H](C)c1cnnn1C 926551282 673939686 /nfs/dbraw/zinc/93/96/86/673939686.db2.gz RDMVPPWOBVPIPH-VIFPVBQESA-N 0 3 194.282 1.432 20 30 ADEDHN N#CCCNCCCC(F)(F)F 124259746 1169166846 /nfs/dbraw/zinc/16/68/46/1169166846.db2.gz NTVZNKBWBCBRPT-UHFFFAOYSA-N 0 3 180.173 1.832 20 30 ADEDHN C=CCCCNc1nc(C)cc(N)n1 893574007 673950402 /nfs/dbraw/zinc/95/04/02/673950402.db2.gz SOQKJEJWXFJYDF-UHFFFAOYSA-N 0 3 192.266 1.745 20 30 ADEDHN C=C(CC)CNc1nc(C)cc(N)n1 894116061 673953400 /nfs/dbraw/zinc/95/34/00/673953400.db2.gz CDIIPBMMBRBEFZ-UHFFFAOYSA-N 0 3 192.266 1.745 20 30 ADEDHN CCO[C@H]1CCC[C@H](NCCC#N)C1 721260328 673964045 /nfs/dbraw/zinc/96/40/45/673964045.db2.gz IPEMSSVIVNPIRD-QWRGUYRKSA-N 0 3 196.294 1.837 20 30 ADEDHN CCO[C@@H]1CCC[C@H](NCCC#N)C1 721260330 673964064 /nfs/dbraw/zinc/96/40/64/673964064.db2.gz IPEMSSVIVNPIRD-WDEREUQCSA-N 0 3 196.294 1.837 20 30 ADEDHN CCO[C@H]1CCC[C@@H](NCCC#N)C1 721260327 673964074 /nfs/dbraw/zinc/96/40/74/673964074.db2.gz IPEMSSVIVNPIRD-MNOVXSKESA-N 0 3 196.294 1.837 20 30 ADEDHN CCO[C@@H]1CCC[C@@H](NCCC#N)C1 721260326 673964086 /nfs/dbraw/zinc/96/40/86/673964086.db2.gz IPEMSSVIVNPIRD-GHMZBOCLSA-N 0 3 196.294 1.837 20 30 ADEDHN C#C[C@H](C)NCc1ccc(CO)cc1 166676024 673967012 /nfs/dbraw/zinc/96/70/12/673967012.db2.gz OJRABECLSCLZJU-JTQLQIEISA-N 0 3 189.258 1.290 20 30 ADEDHN C#C[C@@H](C)NCc1ccc(CO)cc1 166676147 673967258 /nfs/dbraw/zinc/96/72/58/673967258.db2.gz OJRABECLSCLZJU-SNVBAGLBSA-N 0 3 189.258 1.290 20 30 ADEDHN C=C(C)CNCc1cc(C)nn1C 167555815 673968436 /nfs/dbraw/zinc/96/84/36/673968436.db2.gz XKCWPXUGPKXUPR-UHFFFAOYSA-N 0 3 179.267 1.394 20 30 ADEDHN N#CCCNCCC1CCC1 229097788 673971395 /nfs/dbraw/zinc/97/13/95/673971395.db2.gz MGRLCLQFJFTKEH-UHFFFAOYSA-N 0 3 152.241 1.680 20 30 ADEDHN C=C[C@H](C)NCc1cc(C)nn1C 229206054 673971421 /nfs/dbraw/zinc/97/14/21/673971421.db2.gz RRZZCDKTKMOXOV-QMMMGPOBSA-N 0 3 179.267 1.393 20 30 ADEDHN C=C[C@@H](C)NCc1cc(C)nn1C 229206045 673971770 /nfs/dbraw/zinc/97/17/70/673971770.db2.gz RRZZCDKTKMOXOV-MRVPVSSYSA-N 0 3 179.267 1.393 20 30 ADEDHN C=CCN1CCCC[C@H](NC(C)=O)C1 1034054972 673979100 /nfs/dbraw/zinc/97/91/00/673979100.db2.gz VRCYTNJRGFEEHZ-NSHDSACASA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCN1CCCC[C@@H](NC(C)=O)C1 1034054971 673979110 /nfs/dbraw/zinc/97/91/10/673979110.db2.gz VRCYTNJRGFEEHZ-LLVKDONJSA-N 0 3 196.294 1.163 20 30 ADEDHN C=C[C@@H](C)NCc1cncc(OC)c1 704206658 673983887 /nfs/dbraw/zinc/98/38/87/673983887.db2.gz UVUXKYZJZQFTJS-SECBINFHSA-N 0 3 192.262 1.754 20 30 ADEDHN C#CCN1CCC(CCOC)CC1 704136050 673984361 /nfs/dbraw/zinc/98/43/61/673984361.db2.gz SUBHXOGDTPXTQI-UHFFFAOYSA-N 0 3 181.279 1.368 20 30 ADEDHN C=C[C@H](C)NCc1cncc(OC)c1 704206659 673984783 /nfs/dbraw/zinc/98/47/83/673984783.db2.gz UVUXKYZJZQFTJS-VIFPVBQESA-N 0 3 192.262 1.754 20 30 ADEDHN C#CCCCN1CCOCC12CCC2 707195431 673989986 /nfs/dbraw/zinc/98/99/86/673989986.db2.gz NHTGDBSAQUUNLF-UHFFFAOYSA-N 0 3 193.290 1.655 20 30 ADEDHN C#CCCCN1CCO[C@@H](CCC)C1 708878415 673991775 /nfs/dbraw/zinc/99/17/75/673991775.db2.gz IKZCTDYUXLXAKG-LBPRGKRZSA-N 0 3 195.306 1.901 20 30 ADEDHN C#CCCN1CCO[C@H](C(C)(C)C)C1 708880101 673991918 /nfs/dbraw/zinc/99/19/18/673991918.db2.gz QNCRRWYDBKXBMV-NSHDSACASA-N 0 3 195.306 1.757 20 30 ADEDHN C#CCCN1CCO[C@@H](C(C)(C)C)C1 708880100 673992004 /nfs/dbraw/zinc/99/20/04/673992004.db2.gz QNCRRWYDBKXBMV-LLVKDONJSA-N 0 3 195.306 1.757 20 30 ADEDHN C#CCCCN1CCO[C@H](CCC)C1 708878412 673992122 /nfs/dbraw/zinc/99/21/22/673992122.db2.gz IKZCTDYUXLXAKG-GFCCVEGCSA-N 0 3 195.306 1.901 20 30 ADEDHN C#CCCCNCc1nc(C)c(C)[nH]1 709015608 673993165 /nfs/dbraw/zinc/99/31/65/673993165.db2.gz GBMJVFNJDYZIIE-UHFFFAOYSA-N 0 3 191.278 1.530 20 30 ADEDHN C[C@@H](CC(C)(C)C#N)NCCF 709970943 673995038 /nfs/dbraw/zinc/99/50/38/673995038.db2.gz IXYTXXZQNRJKJN-QMMMGPOBSA-N 0 3 172.247 1.874 20 30 ADEDHN C#CCCCN[C@@H](C)c1cn(C)cn1 709947274 673995371 /nfs/dbraw/zinc/99/53/71/673995371.db2.gz HLTUBHZEWIKQQK-JTQLQIEISA-N 0 3 191.278 1.484 20 30 ADEDHN C#CCCCN[C@H](C)c1cn(C)cn1 709947275 673995566 /nfs/dbraw/zinc/99/55/66/673995566.db2.gz HLTUBHZEWIKQQK-SNVBAGLBSA-N 0 3 191.278 1.484 20 30 ADEDHN C=CCCN[C@H](C)c1cn(C)cn1 709941238 673995587 /nfs/dbraw/zinc/99/55/87/673995587.db2.gz WVVDKQNVMDRSDI-SECBINFHSA-N 0 3 179.267 1.647 20 30 ADEDHN C[C@H](CC(C)(C)C#N)NCCF 709970942 673995610 /nfs/dbraw/zinc/99/56/10/673995610.db2.gz IXYTXXZQNRJKJN-MRVPVSSYSA-N 0 3 172.247 1.874 20 30 ADEDHN C=CCCN[C@@H](C)c1cn(C)cn1 709941239 673995625 /nfs/dbraw/zinc/99/56/25/673995625.db2.gz WVVDKQNVMDRSDI-VIFPVBQESA-N 0 3 179.267 1.647 20 30 ADEDHN C=C(Cl)Cn1cc([C@@H](C)N)nn1 710670992 673997382 /nfs/dbraw/zinc/99/73/82/673997382.db2.gz SJZQLJQOQUYPCP-ZCFIWIBFSA-N 0 3 186.646 1.050 20 30 ADEDHN C=C(Cl)Cn1cc([C@H](C)N)nn1 710670991 673997662 /nfs/dbraw/zinc/99/76/62/673997662.db2.gz SJZQLJQOQUYPCP-LURJTMIESA-N 0 3 186.646 1.050 20 30 ADEDHN C=C(Cl)CN[C@@H]1COC[C@@H]1CC 710996774 673998266 /nfs/dbraw/zinc/99/82/66/673998266.db2.gz DMZHUKWAYLIHDP-DTWKUNHWSA-N 0 3 189.686 1.754 20 30 ADEDHN C=C(Cl)CN[C@H]1COC[C@H]1CC 710996773 673998318 /nfs/dbraw/zinc/99/83/18/673998318.db2.gz DMZHUKWAYLIHDP-BDAKNGLRSA-N 0 3 189.686 1.754 20 30 ADEDHN C=C(Cl)CN[C@H]1COC[C@@H]1CC 710996776 673998528 /nfs/dbraw/zinc/99/85/28/673998528.db2.gz DMZHUKWAYLIHDP-IUCAKERBSA-N 0 3 189.686 1.754 20 30 ADEDHN C=C(Cl)CN[C@@H]1COC[C@H]1CC 710996777 673998596 /nfs/dbraw/zinc/99/85/96/673998596.db2.gz DMZHUKWAYLIHDP-RKDXNWHRSA-N 0 3 189.686 1.754 20 30 ADEDHN N#CC1CCN(CCOC2CC2)CC1 711743754 674002518 /nfs/dbraw/zinc/00/25/18/674002518.db2.gz WBQNGXULKBNZOS-UHFFFAOYSA-N 0 3 194.278 1.401 20 30 ADEDHN N#CCCNC[C@@H]1C=CCC1 711758259 674002812 /nfs/dbraw/zinc/00/28/12/674002812.db2.gz HIPNPPHJCCUSPL-SECBINFHSA-N 0 3 150.225 1.456 20 30 ADEDHN C=CCCNCc1cnn(C)c1Cl 712475026 674005580 /nfs/dbraw/zinc/00/55/80/674005580.db2.gz NKBXDIKIRMGSPQ-UHFFFAOYSA-N 0 3 199.685 1.739 20 30 ADEDHN C=CCN(CC=C)CCC1OCCO1 767766607 674008268 /nfs/dbraw/zinc/00/82/68/674008268.db2.gz UWIRPSLWGMAFAS-UHFFFAOYSA-N 0 3 197.278 1.423 20 30 ADEDHN C#CC[N@@H+](CC)Cc1ccccc1[O-] 770509690 674008884 /nfs/dbraw/zinc/00/88/84/674008884.db2.gz RCYGTUQMSYVNIY-UHFFFAOYSA-N 0 3 189.258 1.847 20 30 ADEDHN C#CC[N@H+](CC)Cc1ccccc1[O-] 770509690 674008885 /nfs/dbraw/zinc/00/88/85/674008885.db2.gz RCYGTUQMSYVNIY-UHFFFAOYSA-N 0 3 189.258 1.847 20 30 ADEDHN C#CCN1CC[C@@H](c2ccccn2)C1 799197536 674010922 /nfs/dbraw/zinc/01/09/22/674010922.db2.gz YDDJTBSHKASKDI-LLVKDONJSA-N 0 3 186.258 1.504 20 30 ADEDHN C=C/C=C\CCNCCC#N 713506059 674014386 /nfs/dbraw/zinc/01/43/86/674014386.db2.gz AFRWPNCCCVAMOQ-ARJAWSKDSA-N 0 3 150.225 1.622 20 30 ADEDHN C=C/C=C/CCNCCC#N 713506062 674014404 /nfs/dbraw/zinc/01/44/04/674014404.db2.gz AFRWPNCCCVAMOQ-ONEGZZNKSA-N 0 3 150.225 1.622 20 30 ADEDHN C=CC[C@H](C)NCc1cn(CC)nn1 714856901 674018345 /nfs/dbraw/zinc/01/83/45/674018345.db2.gz RNQQMDFBBCIMAU-VIFPVBQESA-N 0 3 194.282 1.352 20 30 ADEDHN C=CC[C@@H](C)NCc1cn(CC)nn1 714856899 674018552 /nfs/dbraw/zinc/01/85/52/674018552.db2.gz RNQQMDFBBCIMAU-SECBINFHSA-N 0 3 194.282 1.352 20 30 ADEDHN CC#CCN1CCC(C(C)(C)O)CC1 716393730 674024920 /nfs/dbraw/zinc/02/49/20/674024920.db2.gz LMRVRIQXKWMHTL-UHFFFAOYSA-N 0 3 195.306 1.493 20 30 ADEDHN C=CCCN[C@H](C)c1cn(C)nn1 715887032 674022814 /nfs/dbraw/zinc/02/28/14/674022814.db2.gz XJEWVDRSVMPZTI-MRVPVSSYSA-N 0 3 180.255 1.042 20 30 ADEDHN C=CCCCN[C@H](C)c1cn(C)nn1 715875000 674022913 /nfs/dbraw/zinc/02/29/13/674022913.db2.gz CMFARCFWPIMREN-SECBINFHSA-N 0 3 194.282 1.432 20 30 ADEDHN C=CC[C@H](C)N[C@@H](C)c1cn(C)nn1 715876432 674022973 /nfs/dbraw/zinc/02/29/73/674022973.db2.gz LEVGQHPLGHAFHP-IUCAKERBSA-N 0 3 194.282 1.430 20 30 ADEDHN C=CCCCN[C@@H](C)c1cn(C)nn1 715875001 674023063 /nfs/dbraw/zinc/02/30/63/674023063.db2.gz CMFARCFWPIMREN-VIFPVBQESA-N 0 3 194.282 1.432 20 30 ADEDHN C=CC[C@@H](C)N[C@@H](C)c1cn(C)nn1 715876427 674023225 /nfs/dbraw/zinc/02/32/25/674023225.db2.gz LEVGQHPLGHAFHP-BDAKNGLRSA-N 0 3 194.282 1.430 20 30 ADEDHN C=C(C)CCN[C@H](C)c1cn(C)nn1 715882535 674023246 /nfs/dbraw/zinc/02/32/46/674023246.db2.gz LIAMADYOGBEEGX-SECBINFHSA-N 0 3 194.282 1.432 20 30 ADEDHN C=C(C)CCN[C@@H](C)c1cn(C)nn1 715882539 674023284 /nfs/dbraw/zinc/02/32/84/674023284.db2.gz LIAMADYOGBEEGX-VIFPVBQESA-N 0 3 194.282 1.432 20 30 ADEDHN C=CC[C@@H](C)N[C@H](C)c1cn(C)nn1 715876435 674023340 /nfs/dbraw/zinc/02/33/40/674023340.db2.gz LEVGQHPLGHAFHP-RKDXNWHRSA-N 0 3 194.282 1.430 20 30 ADEDHN C=CCCN[C@@H](C)c1cn(C)nn1 715887033 674023365 /nfs/dbraw/zinc/02/33/65/674023365.db2.gz XJEWVDRSVMPZTI-QMMMGPOBSA-N 0 3 180.255 1.042 20 30 ADEDHN C=CC[C@H](C)N[C@H](C)c1cn(C)nn1 715876430 674023528 /nfs/dbraw/zinc/02/35/28/674023528.db2.gz LEVGQHPLGHAFHP-DTWKUNHWSA-N 0 3 194.282 1.430 20 30 ADEDHN C#CCN(CC)Cc1ccc(=O)[nH]c1 876639992 674042329 /nfs/dbraw/zinc/04/23/29/674042329.db2.gz XFNLHSJGLMVHSE-UHFFFAOYSA-N 0 3 190.246 1.242 20 30 ADEDHN C#CCN(C[C@@H](CCC)OC)C1CC1 877372237 674043116 /nfs/dbraw/zinc/04/31/16/674043116.db2.gz YYKAAIVQJNFBEO-GFCCVEGCSA-N 0 3 195.306 1.899 20 30 ADEDHN C#CCN(C[C@H](CCC)OC)C1CC1 877372238 674043242 /nfs/dbraw/zinc/04/32/42/674043242.db2.gz YYKAAIVQJNFBEO-LBPRGKRZSA-N 0 3 195.306 1.899 20 30 ADEDHN C=CCC1(O)CCN(CC#CC)CC1 717496530 674047623 /nfs/dbraw/zinc/04/76/23/674047623.db2.gz WZAHKIKSIFHRCS-UHFFFAOYSA-N 0 3 193.290 1.413 20 30 ADEDHN C=C[C@H](CO)N[C@@H](C)C1(Cl)CC1 717525686 674047722 /nfs/dbraw/zinc/04/77/22/674047722.db2.gz RKAOLNFODSEVOP-JGVFFNPUSA-N 0 3 189.686 1.283 20 30 ADEDHN C=C[C@H](CO)N[C@H](C)C1(Cl)CC1 717525684 674048066 /nfs/dbraw/zinc/04/80/66/674048066.db2.gz RKAOLNFODSEVOP-HTQZYQBOSA-N 0 3 189.686 1.283 20 30 ADEDHN C#CC[C@H](CO)NCc1ccsc1 717748268 674049959 /nfs/dbraw/zinc/04/99/59/674049959.db2.gz HKQWIBJACDKRDR-SNVBAGLBSA-N 0 3 195.287 1.222 20 30 ADEDHN C#CC[C@@H](CO)NCc1ccsc1 717748267 674050067 /nfs/dbraw/zinc/05/00/67/674050067.db2.gz HKQWIBJACDKRDR-JTQLQIEISA-N 0 3 195.287 1.222 20 30 ADEDHN C[C@H](C#N)CNC[C@@H]1CCCOC1 38045576 674063987 /nfs/dbraw/zinc/06/39/87/674063987.db2.gz YOOYDFUGKDPJLF-ZJUUUORDSA-N 0 3 182.267 1.162 20 30 ADEDHN C#CCN1CCC(CSC)CC1 719323095 674064521 /nfs/dbraw/zinc/06/45/21/674064521.db2.gz YYCVULZMFWWJBO-UHFFFAOYSA-N 0 3 183.320 1.695 20 30 ADEDHN C[C@H](C#N)CNC[C@H]1CCCOC1 38045578 674064585 /nfs/dbraw/zinc/06/45/85/674064585.db2.gz YOOYDFUGKDPJLF-NXEZZACHSA-N 0 3 182.267 1.162 20 30 ADEDHN c1nncn1N=C1CC2(CCC2)C1 306374293 674072449 /nfs/dbraw/zinc/07/24/49/674072449.db2.gz KVCBVEMSPOJRQH-UHFFFAOYSA-N 0 3 176.223 1.446 20 30 ADEDHN C=CCN1CC[C@H](C)[C@H](NC(C)=O)C1 964513429 674075531 /nfs/dbraw/zinc/07/55/31/674075531.db2.gz ZHUVESQVZHMVPA-GXSJLCMTSA-N 0 3 196.294 1.019 20 30 ADEDHN C=CCN1CC[C@@H](C)[C@@H](NC(C)=O)C1 964513430 674075602 /nfs/dbraw/zinc/07/56/02/674075602.db2.gz ZHUVESQVZHMVPA-KOLCDFICSA-N 0 3 196.294 1.019 20 30 ADEDHN C=C(C)CN1CC[C@@H](NC(=O)CC)C1 1009795615 674078141 /nfs/dbraw/zinc/07/81/41/674078141.db2.gz WDGCXGSJCOBRNF-SNVBAGLBSA-N 0 3 196.294 1.163 20 30 ADEDHN C=C(C)CN1CC[C@H](NC(=O)CC)C1 1009795596 674078680 /nfs/dbraw/zinc/07/86/80/674078680.db2.gz WDGCXGSJCOBRNF-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCN1CCC(C)(NC(C)=O)CC1 1045335625 674080709 /nfs/dbraw/zinc/08/07/09/674080709.db2.gz MVVNWALTPUKFBS-UHFFFAOYSA-N 0 3 196.294 1.163 20 30 ADEDHN C#CCN(C)CCOC(C)(C)C 202004313 1169307180 /nfs/dbraw/zinc/30/71/80/1169307180.db2.gz MYTVQCRGNSJAAE-UHFFFAOYSA-N 0 3 169.268 1.367 20 30 ADEDHN C#CCN(C)CCSCC 202919541 1169309749 /nfs/dbraw/zinc/30/97/49/1169309749.db2.gz VPEPAJCCYQJGNW-UHFFFAOYSA-N 0 3 157.282 1.305 20 30 ADEDHN C[C@H]1C[C@H](N[C@H](C)CC#N)CCO1 219847643 1169346206 /nfs/dbraw/zinc/34/62/06/1169346206.db2.gz BYRHUTAEUKMNBI-KXUCPTDWSA-N 0 3 182.267 1.446 20 30 ADEDHN C[C@H]1C[C@@H](N[C@H](C)CC#N)CCO1 219847751 1169347081 /nfs/dbraw/zinc/34/70/81/1169347081.db2.gz BYRHUTAEUKMNBI-UTLUCORTSA-N 0 3 182.267 1.446 20 30 ADEDHN C#CCCCNC(=O)[C@@H](N)CCCC 226678613 1169377567 /nfs/dbraw/zinc/37/75/67/1169377567.db2.gz GZXVSEADQGTOAJ-JTQLQIEISA-N 0 3 196.294 1.034 20 30 ADEDHN C#CCCCNC(=O)[C@H](N)CCCC 226678755 1169377743 /nfs/dbraw/zinc/37/77/43/1169377743.db2.gz GZXVSEADQGTOAJ-SNVBAGLBSA-N 0 3 196.294 1.034 20 30 ADEDHN C#C[C@@H](C)NC[C@@H](O)c1ccccc1 229512336 1169387695 /nfs/dbraw/zinc/38/76/95/1169387695.db2.gz MXAQIEKZERTMQT-ZYHUDNBSSA-N 0 3 189.258 1.331 20 30 ADEDHN C#C[C@H](C)NC[C@@H](O)c1ccccc1 229512346 1169389036 /nfs/dbraw/zinc/38/90/36/1169389036.db2.gz MXAQIEKZERTMQT-CMPLNLGQSA-N 0 3 189.258 1.331 20 30 ADEDHN C#C[C@@H](C)NC[C@H](O)c1ccccc1 229512352 1169389114 /nfs/dbraw/zinc/38/91/14/1169389114.db2.gz MXAQIEKZERTMQT-PWSUYJOCSA-N 0 3 189.258 1.331 20 30 ADEDHN C#C[C@H](C)NC[C@H](O)c1ccccc1 229512359 1169389294 /nfs/dbraw/zinc/38/92/94/1169389294.db2.gz MXAQIEKZERTMQT-JQWIXIFHSA-N 0 3 189.258 1.331 20 30 ADEDHN C[C@H](CC#N)NCC[C@@H]1CCOC1 230057353 1169393977 /nfs/dbraw/zinc/39/39/77/1169393977.db2.gz GJTUZOGWTOGTCE-NXEZZACHSA-N 0 3 182.267 1.305 20 30 ADEDHN C[C@@H](CC#N)NCC[C@H]1CCOC1 230057355 1169394060 /nfs/dbraw/zinc/39/40/60/1169394060.db2.gz GJTUZOGWTOGTCE-UWVGGRQHSA-N 0 3 182.267 1.305 20 30 ADEDHN C#C[C@@H](CC)NC(=O)[C@H](N)CCCC 229984357 1169395033 /nfs/dbraw/zinc/39/50/33/1169395033.db2.gz LLTNBULCKWEOHC-VHSXEESVSA-N 0 3 196.294 1.032 20 30 ADEDHN C[C@@H](CC#N)NCC[C@@H]1CCOC1 230057349 1169396056 /nfs/dbraw/zinc/39/60/56/1169396056.db2.gz GJTUZOGWTOGTCE-VHSXEESVSA-N 0 3 182.267 1.305 20 30 ADEDHN C#C[C@H](CC)NC(=O)[C@H](N)CCCC 229984359 1169396159 /nfs/dbraw/zinc/39/61/59/1169396159.db2.gz LLTNBULCKWEOHC-NXEZZACHSA-N 0 3 196.294 1.032 20 30 ADEDHN C#C[C@@H](CC)NC(=O)[C@@H](N)CCCC 229984349 1169396182 /nfs/dbraw/zinc/39/61/82/1169396182.db2.gz LLTNBULCKWEOHC-UWVGGRQHSA-N 0 3 196.294 1.032 20 30 ADEDHN C#C[C@H](CC)NC(=O)[C@@H](N)CCCC 229984352 1169396727 /nfs/dbraw/zinc/39/67/27/1169396727.db2.gz LLTNBULCKWEOHC-ZJUUUORDSA-N 0 3 196.294 1.032 20 30 ADEDHN C[C@H](CC#N)NCC[C@H]1CCOC1 230057360 1169396788 /nfs/dbraw/zinc/39/67/88/1169396788.db2.gz GJTUZOGWTOGTCE-ZJUUUORDSA-N 0 3 182.267 1.305 20 30 ADEDHN CC[C@@H]1C[C@H](NC[C@H](C)C#N)CCO1 251557358 1169430749 /nfs/dbraw/zinc/43/07/49/1169430749.db2.gz IGVACRUUYVFJPH-GMTAPVOTSA-N 0 3 196.294 1.693 20 30 ADEDHN CC[C@@H]1C[C@@H](NC[C@H](C)C#N)CCO1 251557367 1169431722 /nfs/dbraw/zinc/43/17/22/1169431722.db2.gz IGVACRUUYVFJPH-OUAUKWLOSA-N 0 3 196.294 1.693 20 30 ADEDHN CC(C)CCNCC1(C#N)CC1 258773206 1169440207 /nfs/dbraw/zinc/44/02/07/1169440207.db2.gz YZAHVEFYYGGRJT-UHFFFAOYSA-N 0 3 166.268 1.926 20 30 ADEDHN C[C@H](CC#N)N[C@H]1CCO[C@H](C)C1 300358143 1169459270 /nfs/dbraw/zinc/45/92/70/1169459270.db2.gz BYRHUTAEUKMNBI-BBBLOLIVSA-N 0 3 182.267 1.446 20 30 ADEDHN C[C@H](CC#N)N[C@@H]1CCO[C@H](C)C1 300358144 1169460013 /nfs/dbraw/zinc/46/00/13/1169460013.db2.gz BYRHUTAEUKMNBI-OPRDCNLKSA-N 0 3 182.267 1.446 20 30 ADEDHN C#C[C@@H](C)N(C)CC=C(C)C 307216084 1169510469 /nfs/dbraw/zinc/51/04/69/1169510469.db2.gz LPUBWHXJWHMUBW-SNVBAGLBSA-N 0 3 151.253 1.906 20 30 ADEDHN FC(F)C1CC(=Nn2cnnc2)C1 307630875 1169533007 /nfs/dbraw/zinc/53/30/07/1169533007.db2.gz YZGHTCXTUCLDTB-UHFFFAOYSA-N 0 3 186.165 1.157 20 30 ADEDHN C=C[C@H](COC)NCc1cc[nH]c1 379402739 1169582273 /nfs/dbraw/zinc/58/22/73/1169582273.db2.gz NQPSVVQVEZFXJQ-SNVBAGLBSA-N 0 3 180.251 1.305 20 30 ADEDHN C=C[C@@H](COC)NCc1cc[nH]c1 379402738 1169582849 /nfs/dbraw/zinc/58/28/49/1169582849.db2.gz NQPSVVQVEZFXJQ-JTQLQIEISA-N 0 3 180.251 1.305 20 30 ADEDHN C=C[C@@H](COC)NCC1=CCCOC1 379583267 1169589735 /nfs/dbraw/zinc/58/97/35/1169589735.db2.gz MWGRNCCUHQWIAK-NSHDSACASA-N 0 3 197.278 1.124 20 30 ADEDHN C=C[C@H](COC)NCC1=CCCOC1 379583265 1169589763 /nfs/dbraw/zinc/58/97/63/1169589763.db2.gz MWGRNCCUHQWIAK-LLVKDONJSA-N 0 3 197.278 1.124 20 30 ADEDHN C=C(C)CN[C@H](C)c1cnn(C)c1C 379613072 1169592327 /nfs/dbraw/zinc/59/23/27/1169592327.db2.gz WMAGHRDSKXQPJN-SECBINFHSA-N 0 3 193.294 1.955 20 30 ADEDHN C=C(C)CN[C@@H](C)c1cnn(C)c1C 379613073 1169593995 /nfs/dbraw/zinc/59/39/95/1169593995.db2.gz WMAGHRDSKXQPJN-VIFPVBQESA-N 0 3 193.294 1.955 20 30 ADEDHN CSC1(C=Nn2cnnc2)CC1 381858497 1169598369 /nfs/dbraw/zinc/59/83/69/1169598369.db2.gz OOQMGWSLZCOJDQ-UHFFFAOYSA-N 0 3 182.252 1.008 20 30 ADEDHN C=C(C)CCNC(=O)[C@@H](N)CCCC 386679492 1169613768 /nfs/dbraw/zinc/61/37/68/1169613768.db2.gz HYMGMEIYODUKQT-JTQLQIEISA-N 0 3 198.310 1.586 20 30 ADEDHN C=C(C)CCNC(=O)[C@H](N)CCCC 386679494 1169614121 /nfs/dbraw/zinc/61/41/21/1169614121.db2.gz HYMGMEIYODUKQT-SNVBAGLBSA-N 0 3 198.310 1.586 20 30 ADEDHN C=C(C)CNCc1cc(C)n[nH]1 388397424 1169625292 /nfs/dbraw/zinc/62/52/92/1169625292.db2.gz JZABEJQDUVYNGB-UHFFFAOYSA-N 0 3 165.240 1.384 20 30 ADEDHN C=CCCN(C)Cc1cc(C)[nH]n1 388604060 1169630052 /nfs/dbraw/zinc/63/00/52/1169630052.db2.gz UJULLEJTSZRJGS-UHFFFAOYSA-N 0 3 179.267 1.726 20 30 ADEDHN C=C[C@H](C)NC(=O)[C@@H](N)C[C@@H](C)CC 400868087 1169675788 /nfs/dbraw/zinc/67/57/88/1169675788.db2.gz GHNCYVTUVJPTRA-GUBZILKMSA-N 0 3 198.310 1.441 20 30 ADEDHN C=C[C@H](C)NC(=O)[C@H](N)C[C@H](C)CC 400868093 1169676369 /nfs/dbraw/zinc/67/63/69/1169676369.db2.gz GHNCYVTUVJPTRA-KXUCPTDWSA-N 0 3 198.310 1.441 20 30 ADEDHN C=C[C@H](C)NC(=O)[C@H](N)C[C@@H](C)CC 400868095 1169676390 /nfs/dbraw/zinc/67/63/90/1169676390.db2.gz GHNCYVTUVJPTRA-LPEHRKFASA-N 0 3 198.310 1.441 20 30 ADEDHN C=C[C@H](C)NC(=O)[C@@H](N)C[C@H](C)CC 400868096 1169676923 /nfs/dbraw/zinc/67/69/23/1169676923.db2.gz GHNCYVTUVJPTRA-UTLUCORTSA-N 0 3 198.310 1.441 20 30 ADEDHN CN(C)CC#CCNc1nccs1 717679228 1169747538 /nfs/dbraw/zinc/74/75/38/1169747538.db2.gz GRHXYZMRRNPJJD-UHFFFAOYSA-N 0 3 195.291 1.120 20 30 ADEDHN C=CC(=O)CNC1CCCC1 135407763 566265430 /nfs/dbraw/zinc/26/54/30/566265430.db2.gz DAYLAQWTALFEKZ-UHFFFAOYSA-N 0 3 153.225 1.274 20 30 ADEDHN CC(C)=CC(=O)CNC1CC1 135406036 566265577 /nfs/dbraw/zinc/26/55/77/566265577.db2.gz QUWTUVBILLBISX-UHFFFAOYSA-N 0 3 153.225 1.274 20 30 ADEDHN C=CCN[C@H](CCO)c1ccccc1 238655204 566282874 /nfs/dbraw/zinc/28/28/74/566282874.db2.gz ARPURVAOTVZDQG-GFCCVEGCSA-N 0 3 191.274 1.886 20 30 ADEDHN N#CC(CCc1ccccc1)C(N)=O 238612357 566282926 /nfs/dbraw/zinc/28/29/26/566282926.db2.gz XMNIFPXKMCYWKJ-JTQLQIEISA-N 0 3 188.230 1.244 20 30 ADEDHN N=C(N)Nc1nc(CC2CC2)cs1 306225152 566292116 /nfs/dbraw/zinc/29/21/16/566292116.db2.gz DZBCURRDAOPHDJ-UHFFFAOYSA-N 0 3 196.279 1.001 20 30 ADEDHN CC1CC(NC[C@H](C#N)CCC#N)C1 591748036 566309541 /nfs/dbraw/zinc/30/95/41/566309541.db2.gz OKWKHEKWBKPKHS-YVNMAJEFSA-N 0 3 191.278 1.818 20 30 ADEDHN CC[C@H](NCCC#N)C1CCOCC1 591748288 566309582 /nfs/dbraw/zinc/30/95/82/566309582.db2.gz HSUXFSMMKLIUJS-NSHDSACASA-N 0 3 196.294 1.695 20 30 ADEDHN CC[C@@H](NCCC#N)C1CCOCC1 591748287 566309515 /nfs/dbraw/zinc/30/95/15/566309515.db2.gz HSUXFSMMKLIUJS-LLVKDONJSA-N 0 3 196.294 1.695 20 30 ADEDHN C=CCCC[C@H](N)C(=O)NC1(C)CC1 1263085818 1170138756 /nfs/dbraw/zinc/13/87/56/1170138756.db2.gz LTIDIOXKLRTZLS-VIFPVBQESA-N 0 3 196.294 1.339 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)NC1(C)CC1 1263085817 1170139055 /nfs/dbraw/zinc/13/90/55/1170139055.db2.gz LTIDIOXKLRTZLS-SECBINFHSA-N 0 3 196.294 1.339 20 30 ADEDHN C#CCN(CCCC#N)CC1CC1 1324383260 1170223446 /nfs/dbraw/zinc/22/34/46/1170223446.db2.gz YTLNVCUVJYWZHB-UHFFFAOYSA-N 0 3 176.263 1.635 20 30 ADEDHN C=C(CC)CNCc1cc(C)n[nH]1 1330534136 1170280018 /nfs/dbraw/zinc/28/00/18/1170280018.db2.gz VLTYFZPGTAHMDQ-UHFFFAOYSA-N 0 3 179.267 1.774 20 30 ADEDHN C#CCN(CCOC1CC1)C1CC1 1332903388 1170312400 /nfs/dbraw/zinc/31/24/00/1170312400.db2.gz RKZSPJQFNLYMGZ-UHFFFAOYSA-N 0 3 179.263 1.263 20 30 ADEDHN N#CC[C@@H](O)CN1CCCC2(CC2)C1 1334794720 1170343383 /nfs/dbraw/zinc/34/33/83/1170343383.db2.gz VGODVYPVPKVCDU-SNVBAGLBSA-N 0 3 194.278 1.137 20 30 ADEDHN CC1(C)CN(C[C@H](O)CC#N)C1(C)C 1340603641 1170427695 /nfs/dbraw/zinc/42/76/95/1170427695.db2.gz UMZLTTIARFASLX-SECBINFHSA-N 0 3 196.294 1.381 20 30 ADEDHN C=CCCC[C@H](N)C(=O)NC1CCC1 1341265296 1170432424 /nfs/dbraw/zinc/43/24/24/1170432424.db2.gz KDJJXQVIGMVIKL-JTQLQIEISA-N 0 3 196.294 1.339 20 30 ADEDHN C=CCN(C)C/C(C)=C\C(=O)OC 1341157773 1170432935 /nfs/dbraw/zinc/43/29/35/1170432935.db2.gz ZEAQONLUAFZJRU-CLFYSBASSA-N 0 3 183.251 1.224 20 30 ADEDHN C=CCN(C)C/C(C)=C/C(=O)OC 1341157774 1170432964 /nfs/dbraw/zinc/43/29/64/1170432964.db2.gz ZEAQONLUAFZJRU-VQHVLOKHSA-N 0 3 183.251 1.224 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)NC1CCC1 1341265298 1170433002 /nfs/dbraw/zinc/43/30/02/1170433002.db2.gz KDJJXQVIGMVIKL-SNVBAGLBSA-N 0 3 196.294 1.339 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N(C)CC 1341523893 1170436936 /nfs/dbraw/zinc/43/69/36/1170436936.db2.gz DFQVKFYJVDYVTD-SECBINFHSA-N 0 3 184.283 1.148 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N(C)CC 1341523894 1170437963 /nfs/dbraw/zinc/43/79/63/1170437963.db2.gz DFQVKFYJVDYVTD-VIFPVBQESA-N 0 3 184.283 1.148 20 30 ADEDHN CC(C)CNN=C1CN2CCC1CC2 1341645273 1170439616 /nfs/dbraw/zinc/43/96/16/1170439616.db2.gz QWUCQIAOOAXHSY-UHFFFAOYSA-N 0 3 195.310 1.314 20 30 ADEDHN C=CCC[C@@H]1CCCN1C(=O)[C@H](C)N 1341780022 1170440253 /nfs/dbraw/zinc/44/02/53/1170440253.db2.gz MIPNOVICSVHIIH-VHSXEESVSA-N 0 3 196.294 1.291 20 30 ADEDHN C=CCC[C@H]1CCCN1C(=O)[C@H](C)N 1341780018 1170440372 /nfs/dbraw/zinc/44/03/72/1170440372.db2.gz MIPNOVICSVHIIH-UWVGGRQHSA-N 0 3 196.294 1.291 20 30 ADEDHN C#CCN1CCC[C@@H]1CC(=O)OCC 1343049811 1170454140 /nfs/dbraw/zinc/45/41/40/1170454140.db2.gz XEYVTYRFYCERLC-SNVBAGLBSA-N 0 3 195.262 1.037 20 30 ADEDHN C#CCN1CCC[C@H]1CC(=O)OCC 1343049810 1170454407 /nfs/dbraw/zinc/45/44/07/1170454407.db2.gz XEYVTYRFYCERLC-JTQLQIEISA-N 0 3 195.262 1.037 20 30 ADEDHN C#C[C@@H](C)NCc1cccn1C1CC1 1344069199 1170461858 /nfs/dbraw/zinc/46/18/58/1170461858.db2.gz KUKXBKBYXJGYBE-SNVBAGLBSA-N 0 3 188.274 1.934 20 30 ADEDHN C#C[C@H](C)NCc1cccn1C1CC1 1344069197 1170462854 /nfs/dbraw/zinc/46/28/54/1170462854.db2.gz KUKXBKBYXJGYBE-JTQLQIEISA-N 0 3 188.274 1.934 20 30 ADEDHN CC1(NCc2cccc(C#N)n2)CC1 1349611813 1170512282 /nfs/dbraw/zinc/51/22/82/1170512282.db2.gz HJGFYGBSZRRXKF-UHFFFAOYSA-N 0 3 187.246 1.595 20 30 ADEDHN C=C(CC)C(=O)NCCN1CCCC1 1350829335 1170521830 /nfs/dbraw/zinc/52/18/30/1170521830.db2.gz BUBRYBIJBLMLKQ-UHFFFAOYSA-N 0 3 196.294 1.165 20 30 ADEDHN C=CCN(CCOC)CCOC1CC1 1354697818 1170551544 /nfs/dbraw/zinc/55/15/44/1170551544.db2.gz RJOXZWGSUBKEFJ-UHFFFAOYSA-N 0 3 199.294 1.300 20 30 ADEDHN C=CCCCN(CC)C(=O)[C@@H](C)N 1355585921 1170555672 /nfs/dbraw/zinc/55/56/72/1170555672.db2.gz IGTPDHTVVGSCSL-SECBINFHSA-N 0 3 184.283 1.148 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N(C)CC=C 1357465393 1170560345 /nfs/dbraw/zinc/56/03/45/1170560345.db2.gz YYFYMXYFJJFSHP-SNVBAGLBSA-N 0 3 196.294 1.314 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N(C)CC=C 1357465392 1170560439 /nfs/dbraw/zinc/56/04/39/1170560439.db2.gz YYFYMXYFJJFSHP-JTQLQIEISA-N 0 3 196.294 1.314 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N[C@@H](C)C=C 1521355817 1170624590 /nfs/dbraw/zinc/62/45/90/1170624590.db2.gz WHSHVVQAVSVIMQ-VHSXEESVSA-N 0 3 196.294 1.361 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N[C@@H](C)C=C 1521355815 1170624702 /nfs/dbraw/zinc/62/47/02/1170624702.db2.gz WHSHVVQAVSVIMQ-UWVGGRQHSA-N 0 3 196.294 1.361 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N[C@H](C)C=C 1521355813 1170625033 /nfs/dbraw/zinc/62/50/33/1170625033.db2.gz WHSHVVQAVSVIMQ-NXEZZACHSA-N 0 3 196.294 1.361 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N[C@H](C)C=C 1521355819 1170625880 /nfs/dbraw/zinc/62/58/80/1170625880.db2.gz WHSHVVQAVSVIMQ-ZJUUUORDSA-N 0 3 196.294 1.361 20 30 ADEDHN C=C(CC)C(=O)N1CCCN(C)CC1 1527373298 1170636205 /nfs/dbraw/zinc/63/62/05/1170636205.db2.gz ODCCJOIVLWKQSJ-UHFFFAOYSA-N 0 3 196.294 1.117 20 30 ADEDHN N#CC[C@@H](O)CN1C[C@H]2CCCC[C@H]21 1559971969 1170659950 /nfs/dbraw/zinc/65/99/50/1170659950.db2.gz YVWMYMYVOADQPK-GMTAPVOTSA-N 0 3 194.278 1.135 20 30 ADEDHN C=C(C)C[C@H](N)C(=O)N[C@@H](C)C1CC1 1574067218 1170678630 /nfs/dbraw/zinc/67/86/30/1170678630.db2.gz MYAAJNBACDNBIS-WPRPVWTQSA-N 0 3 196.294 1.195 20 30 ADEDHN C=C(C)C[C@@H](N)C(=O)N(C)CC(=C)C 1574066979 1170678695 /nfs/dbraw/zinc/67/86/95/1170678695.db2.gz FADQQJKPYYWTGB-SNVBAGLBSA-N 0 3 196.294 1.314 20 30 ADEDHN C=C(C)C[C@H](N)C(=O)N(C)CC(=C)C 1574066977 1170678702 /nfs/dbraw/zinc/67/87/02/1170678702.db2.gz FADQQJKPYYWTGB-JTQLQIEISA-N 0 3 196.294 1.314 20 30 ADEDHN C=C(C)C[C@H](N)C(=O)NC(C)(C)C 1574067140 1170678715 /nfs/dbraw/zinc/67/87/15/1170678715.db2.gz KIHIAGQUGVUNTE-QMMMGPOBSA-N 0 3 184.283 1.195 20 30 ADEDHN C=C(C)C[C@@H](N)C(=O)N[C@@H](C)C1CC1 1574067217 1170678723 /nfs/dbraw/zinc/67/87/23/1170678723.db2.gz MYAAJNBACDNBIS-WCBMZHEXSA-N 0 3 196.294 1.195 20 30 ADEDHN C=C(C)C[C@H](N)C(=O)NC[C@H]1C[C@H]1C 1574067155 1170679023 /nfs/dbraw/zinc/67/90/23/1170679023.db2.gz KOUGWDBWWLJNTN-BBBLOLIVSA-N 0 3 196.294 1.052 20 30 ADEDHN C=C(C)C[C@H](N)C(=O)NC[C@@H]1C[C@H]1C 1574067157 1170679132 /nfs/dbraw/zinc/67/91/32/1170679132.db2.gz KOUGWDBWWLJNTN-UTLUCORTSA-N 0 3 196.294 1.052 20 30 ADEDHN C=C(C)C[C@@H](N)C(=O)NC(C)(C)C 1574067139 1170679471 /nfs/dbraw/zinc/67/94/71/1170679471.db2.gz KIHIAGQUGVUNTE-MRVPVSSYSA-N 0 3 184.283 1.195 20 30 ADEDHN C=C(C)C[C@H](N)C(=O)NC[C@@H]1C[C@@H]1C 1574067156 1170679593 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/nfs/dbraw/zinc/84/88/96/571848896.db2.gz VEQVKXBAOQPBDY-LBPRGKRZSA-N 0 3 195.306 1.901 20 30 ADEDHN CCCCNC[C@@H](C)C#N 5821323 571849805 /nfs/dbraw/zinc/84/98/05/571849805.db2.gz YEOFLJMHUKTFBH-QMMMGPOBSA-N 0 3 140.230 1.536 20 30 ADEDHN CCCCNC[C@H](C)C#N 5821330 571849848 /nfs/dbraw/zinc/84/98/48/571849848.db2.gz YEOFLJMHUKTFBH-MRVPVSSYSA-N 0 3 140.230 1.536 20 30 ADEDHN C=CCN(C)Cc1ccc(N)cc1 32006937 571898298 /nfs/dbraw/zinc/89/82/98/571898298.db2.gz XNPUSYBOXOGKIH-UHFFFAOYSA-N 0 3 176.263 1.887 20 30 ADEDHN C(=Nn1cnnc1)C1CCCC1 379321153 571907197 /nfs/dbraw/zinc/90/71/97/571907197.db2.gz ZZPXUUDNILRODG-UHFFFAOYSA-N 0 3 164.212 1.302 20 30 ADEDHN CC(C)CCNC[C@@H](C)C#N 36667764 571916827 /nfs/dbraw/zinc/91/68/27/571916827.db2.gz IZSBOSIUJKZGQM-VIFPVBQESA-N 0 3 154.257 1.782 20 30 ADEDHN CC(C)CCNC[C@H](C)C#N 36667766 571918140 /nfs/dbraw/zinc/91/81/40/571918140.db2.gz IZSBOSIUJKZGQM-SECBINFHSA-N 0 3 154.257 1.782 20 30 ADEDHN C#CCON=C1CCN(C)[C@@H](C)C1 379406173 571939215 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177.251 1.474 20 30 ADEDHN C#CCCCN[C@H](C)c1ncc[nH]1 308253535 573075118 /nfs/dbraw/zinc/07/51/18/573075118.db2.gz JBXSKGPXBARHJM-SECBINFHSA-N 0 3 177.251 1.474 20 30 ADEDHN CC#CCN[C@](C)(CC)CC(=O)OC 308491756 573079071 /nfs/dbraw/zinc/07/90/71/573079071.db2.gz BWZQVBCURREUST-LLVKDONJSA-N 0 3 197.278 1.331 20 30 ADEDHN CC#CCN[C@@](C)(CC)CC(=O)OC 308491757 573079307 /nfs/dbraw/zinc/07/93/07/573079307.db2.gz BWZQVBCURREUST-NSHDSACASA-N 0 3 197.278 1.331 20 30 ADEDHN C#CC(C)(C)N(C)CCC(C)(C)O 308259755 573092061 /nfs/dbraw/zinc/09/20/61/573092061.db2.gz LURAFCNYCOYKRD-UHFFFAOYSA-N 0 3 183.295 1.491 20 30 ADEDHN C#CCN(CCOC(C)C)C1CC1 308259258 573092274 /nfs/dbraw/zinc/09/22/74/573092274.db2.gz MNQFGTHPCKCYKD-UHFFFAOYSA-N 0 3 181.279 1.509 20 30 ADEDHN C=CCN[C@H](C)c1cnn(C)c1C 308254798 573095018 /nfs/dbraw/zinc/09/50/18/573095018.db2.gz JYNHMOKOISTEQO-MRVPVSSYSA-N 0 3 179.267 1.565 20 30 ADEDHN CC(C)CCN1CCN(CC#N)CC1 49811555 573097391 /nfs/dbraw/zinc/09/73/91/573097391.db2.gz UHAQELVRMSOLPH-UHFFFAOYSA-N 0 3 195.310 1.174 20 30 ADEDHN C=CCN[C@@H](C)c1cnn(C)c1C 308254800 573096358 /nfs/dbraw/zinc/09/63/58/573096358.db2.gz JYNHMOKOISTEQO-QMMMGPOBSA-N 0 3 179.267 1.565 20 30 ADEDHN CC(C)N(C[C@H](O)CC#N)C1CC1 308254570 573099102 /nfs/dbraw/zinc/09/91/02/573099102.db2.gz JTJVKUDFVLLOQE-SNVBAGLBSA-N 0 3 182.267 1.134 20 30 ADEDHN C#CCCCNCc1snnc1C 308266518 573116326 /nfs/dbraw/zinc/11/63/26/573116326.db2.gz PXCHSRZTSQIZCO-UHFFFAOYSA-N 0 3 195.291 1.350 20 30 ADEDHN C#CCN(C[C@H]1CCCO1)C1CC1 308273898 573122958 /nfs/dbraw/zinc/12/29/58/573122958.db2.gz UODNUORORPYXFO-LLVKDONJSA-N 0 3 179.263 1.263 20 30 ADEDHN C#CCN(C[C@@H]1CCCO1)C1CC1 308273900 573124206 /nfs/dbraw/zinc/12/42/06/573124206.db2.gz UODNUORORPYXFO-NSHDSACASA-N 0 3 179.263 1.263 20 30 ADEDHN C#CCCN1C[C@@H]2[C@H](C1)C2(F)F 715480609 573129465 /nfs/dbraw/zinc/12/94/65/573129465.db2.gz ZZMGDAVMKGQXCN-OCAPTIKFSA-N 0 3 171.190 1.207 20 30 ADEDHN C[C@H](C#N)CN[C@@H]1CC[C@H]1C1CC1 308282780 573152327 /nfs/dbraw/zinc/15/23/27/573152327.db2.gz XRGUKEZMIPWCNA-DVVUODLYSA-N 0 3 178.279 1.924 20 30 ADEDHN C#CCN(CC#CC)CCC(C)C 308283858 573153970 /nfs/dbraw/zinc/15/39/70/573153970.db2.gz ZIPNTYRHKOAWRY-UHFFFAOYSA-N 0 3 177.291 1.991 20 30 ADEDHN C[C@H](C#N)CN[C@@H]1CC[C@@H]1C1CC1 308282789 573155223 /nfs/dbraw/zinc/15/52/23/573155223.db2.gz XRGUKEZMIPWCNA-FBIMIBRVSA-N 0 3 178.279 1.924 20 30 ADEDHN C[C@H](C#N)CN[C@H]1CC[C@H]1C1CC1 308282803 573156155 /nfs/dbraw/zinc/15/61/55/573156155.db2.gz XRGUKEZMIPWCNA-MIMYLULJSA-N 0 3 178.279 1.924 20 30 ADEDHN C#C[C@H](NCCCCF)[C@@H]1CCCO1 308512879 573165418 /nfs/dbraw/zinc/16/54/18/573165418.db2.gz LAJCKOMVNFYPPD-QWRGUYRKSA-N 0 3 199.269 1.507 20 30 ADEDHN C=C(C)CN(CC)C[C@H](O)CC#N 308289756 573167561 /nfs/dbraw/zinc/16/75/61/573167561.db2.gz GJWFJFQHMIFQSR-SNVBAGLBSA-N 0 3 182.267 1.159 20 30 ADEDHN C=C(CN(C)C)C(=O)N[C@@H](C)CC 308290105 573167917 /nfs/dbraw/zinc/16/79/17/573167917.db2.gz GOOKJYSASPNKEZ-VIFPVBQESA-N 0 3 184.283 1.019 20 30 ADEDHN C=C(CN(C)C)C(=O)N[C@H](C)CC 308290104 573169296 /nfs/dbraw/zinc/16/92/96/573169296.db2.gz GOOKJYSASPNKEZ-SECBINFHSA-N 0 3 184.283 1.019 20 30 ADEDHN C#CCN(C[C@H](O)C(C)C)C1CC1 308291826 573169773 /nfs/dbraw/zinc/16/97/73/573169773.db2.gz KCVWTRXMQTXWDE-NSHDSACASA-N 0 3 181.279 1.101 20 30 ADEDHN C#CCN(C[C@@H](O)C(C)C)C1CC1 308291825 573172141 /nfs/dbraw/zinc/17/21/41/573172141.db2.gz KCVWTRXMQTXWDE-LLVKDONJSA-N 0 3 181.279 1.101 20 30 ADEDHN C=C[C@H](COC)NC[C@H]1CCC=CO1 308509203 573175684 /nfs/dbraw/zinc/17/56/84/573175684.db2.gz KDDJCMZYAAIBFG-GHMZBOCLSA-N 0 3 197.278 1.470 20 30 ADEDHN C=C[C@@H](COC)NC[C@@H]1CCC=CO1 308509206 573177104 /nfs/dbraw/zinc/17/71/04/573177104.db2.gz KDDJCMZYAAIBFG-QWRGUYRKSA-N 0 3 197.278 1.470 20 30 ADEDHN C=C[C@@H](COC)N[C@@H](COC)C1CC1 308517022 573177855 /nfs/dbraw/zinc/17/78/55/573177855.db2.gz NBQWPWHUYUDJKT-QWRGUYRKSA-N 0 3 199.294 1.202 20 30 ADEDHN C=C[C@@H](COC)N[C@H](COC)C1CC1 308517024 573177964 /nfs/dbraw/zinc/17/79/64/573177964.db2.gz NBQWPWHUYUDJKT-WDEREUQCSA-N 0 3 199.294 1.202 20 30 ADEDHN C=C[C@H](COC)N[C@@H](COC)C1CC1 308517020 573178088 /nfs/dbraw/zinc/17/80/88/573178088.db2.gz NBQWPWHUYUDJKT-MNOVXSKESA-N 0 3 199.294 1.202 20 30 ADEDHN C#CCN(CC1(C)COC1)C1CC1 308293056 573178782 /nfs/dbraw/zinc/17/87/82/573178782.db2.gz IIQAUPRCOUNDGQ-UHFFFAOYSA-N 0 3 179.263 1.121 20 30 ADEDHN C=C[C@H](COC)NC[C@@H]1CCC=CO1 308509204 573179138 /nfs/dbraw/zinc/17/91/38/573179138.db2.gz KDDJCMZYAAIBFG-MNOVXSKESA-N 0 3 197.278 1.470 20 30 ADEDHN CC[C@@H](C)N(OC)C(=O)C(C)C#N 308295040 573182596 /nfs/dbraw/zinc/18/25/96/573182596.db2.gz JOOIZXWUNBMCDR-JGVFFNPUSA-N 0 3 184.239 1.335 20 30 ADEDHN C=CCCCCNCc1cnccn1 308513785 573187118 /nfs/dbraw/zinc/18/71/18/573187118.db2.gz TZNCKDCFMKNGSV-UHFFFAOYSA-N 0 3 191.278 1.923 20 30 ADEDHN C[C@@H]1CC[C@@H](C=Nn2cnnc2)C1 308303817 573191714 /nfs/dbraw/zinc/19/17/14/573191714.db2.gz NGRYNBXYRWACOT-RKDXNWHRSA-N 0 3 178.239 1.548 20 30 ADEDHN C[C@@H]1CC[C@H](C=Nn2cnnc2)C1 308303812 573193754 /nfs/dbraw/zinc/19/37/54/573193754.db2.gz NGRYNBXYRWACOT-BDAKNGLRSA-N 0 3 178.239 1.548 20 30 ADEDHN C[C@H]1CC[C@H](C=Nn2cnnc2)C1 308303815 573195131 /nfs/dbraw/zinc/19/51/31/573195131.db2.gz NGRYNBXYRWACOT-IUCAKERBSA-N 0 3 178.239 1.548 20 30 ADEDHN C#CC[C@H](NCCO)c1ccccc1 308517152 573196503 /nfs/dbraw/zinc/19/65/03/573196503.db2.gz OHXDBULFWLLDBX-LBPRGKRZSA-N 0 3 189.258 1.333 20 30 ADEDHN CCON=C1CN(C(C)C)C[C@H]1C 308305359 573197922 /nfs/dbraw/zinc/19/79/22/573197922.db2.gz NMROYGURUJVJST-SECBINFHSA-N 0 3 184.283 1.739 20 30 ADEDHN C=C[C@H](COC)N[C@H](COC)C1CC1 308517018 573197991 /nfs/dbraw/zinc/19/79/91/573197991.db2.gz NBQWPWHUYUDJKT-GHMZBOCLSA-N 0 3 199.294 1.202 20 30 ADEDHN C#CC[C@@H](NCCO)c1ccccc1 308517151 573198089 /nfs/dbraw/zinc/19/80/89/573198089.db2.gz OHXDBULFWLLDBX-GFCCVEGCSA-N 0 3 189.258 1.333 20 30 ADEDHN C#C[C@H](C)N[C@H](COC)CC(C)C 308286701 573204220 /nfs/dbraw/zinc/20/42/20/573204220.db2.gz CDSDOIKEWLDOON-QWRGUYRKSA-N 0 3 183.295 1.659 20 30 ADEDHN C=C(C)CN[C@H](C(N)=O)[C@@H](C)CC 308310052 573206132 /nfs/dbraw/zinc/20/61/32/573206132.db2.gz QTFMDPKXOSCBDM-IUCAKERBSA-N 0 3 184.283 1.052 20 30 ADEDHN C#CCOCCN(C)CC=C(C)C 308308230 573206317 /nfs/dbraw/zinc/20/63/17/573206317.db2.gz PFYFWIDBKGVKKB-UHFFFAOYSA-N 0 3 181.279 1.534 20 30 ADEDHN C#CCN(CC1(SC)CC1)C1CC1 308317024 573214750 /nfs/dbraw/zinc/21/47/50/573214750.db2.gz XRANZCWKXBMWIA-UHFFFAOYSA-N 0 3 195.331 1.980 20 30 ADEDHN C#C[C@@H](NCc1cc(C)[nH]n1)C(C)C 308519329 573219681 /nfs/dbraw/zinc/21/96/81/573219681.db2.gz ODLIHVNIOKYVEX-LLVKDONJSA-N 0 3 191.278 1.466 20 30 ADEDHN C=CCCCNC(=O)[C@H](N)CC(C)C 308518646 573223736 /nfs/dbraw/zinc/22/37/36/573223736.db2.gz GOISXORWQNRDPZ-SNVBAGLBSA-N 0 3 198.310 1.442 20 30 ADEDHN C#CCN1CCC[C@H](COCC)C1 308313600 573231982 /nfs/dbraw/zinc/23/19/82/573231982.db2.gz UPKBIVSWRUETPV-NSHDSACASA-N 0 3 181.279 1.368 20 30 ADEDHN C#CCN1CCC[C@@H](COCC)C1 308313599 573233015 /nfs/dbraw/zinc/23/30/15/573233015.db2.gz UPKBIVSWRUETPV-LLVKDONJSA-N 0 3 181.279 1.368 20 30 ADEDHN C=C[C@H](COC)N[C@@H]1CC[C@H](C#N)C1 308523386 573249091 /nfs/dbraw/zinc/24/90/91/573249091.db2.gz PYMPNVPHZLXOLM-HBNTYKKESA-N 0 3 194.278 1.469 20 30 ADEDHN COC[C@@H](NCC(C)(C)C#N)C(C)C 129185577 573252274 /nfs/dbraw/zinc/25/22/74/573252274.db2.gz FVZVMFHIKGALGP-SNVBAGLBSA-N 0 3 198.310 1.797 20 30 ADEDHN COC[C@H](NCC(C)(C)C#N)C(C)C 129185788 573256634 /nfs/dbraw/zinc/25/66/34/573256634.db2.gz FVZVMFHIKGALGP-JTQLQIEISA-N 0 3 198.310 1.797 20 30 ADEDHN C#CCN[C@H]1C[C@@H](OC)C1(CC)CC 132684213 573263945 /nfs/dbraw/zinc/26/39/45/573263945.db2.gz KXYQCIKBCVCGCS-WDEREUQCSA-N 0 3 195.306 1.803 20 30 ADEDHN C[C@@H](NCCC#N)C1CCC1 124050131 573310804 /nfs/dbraw/zinc/31/08/04/573310804.db2.gz XVLGHTZFNVCVAK-MRVPVSSYSA-N 0 3 152.241 1.678 20 30 ADEDHN C#CCN[C@@H]1C[C@H](OC)C1(CC)CC 132683664 573330773 /nfs/dbraw/zinc/33/07/73/573330773.db2.gz KXYQCIKBCVCGCS-MNOVXSKESA-N 0 3 195.306 1.803 20 30 ADEDHN C#CCN[C@H]1C[C@H](OC)C1(CC)CC 132683846 573332410 /nfs/dbraw/zinc/33/24/10/573332410.db2.gz KXYQCIKBCVCGCS-QWRGUYRKSA-N 0 3 195.306 1.803 20 30 ADEDHN C#C[C@H](NCc1cnc[nH]1)C(C)(C)C 308555564 573339481 /nfs/dbraw/zinc/33/94/81/573339481.db2.gz ZEHOMSXDDXMKIX-JTQLQIEISA-N 0 3 191.278 1.547 20 30 ADEDHN C#C[C@@H](NCc1cnc[nH]1)C(C)(C)C 308555565 573342809 /nfs/dbraw/zinc/34/28/09/573342809.db2.gz ZEHOMSXDDXMKIX-SNVBAGLBSA-N 0 3 191.278 1.547 20 30 ADEDHN CCC[C@H](C)C(CC)N=NC(=N)N 308363838 573360691 /nfs/dbraw/zinc/36/06/91/573360691.db2.gz NDPGFVKJXUVSHI-ZETCQYMHSA-N 0 3 184.287 1.672 20 30 ADEDHN Cc1cc(CNCCCC#N)[nH]n1 308374276 573367697 /nfs/dbraw/zinc/36/76/97/573367697.db2.gz MKICIYZYTUASIZ-UHFFFAOYSA-N 0 3 178.239 1.112 20 30 ADEDHN Cc1cc(CNCCCC#N)n[nH]1 308374276 573367700 /nfs/dbraw/zinc/36/77/00/573367700.db2.gz MKICIYZYTUASIZ-UHFFFAOYSA-N 0 3 178.239 1.112 20 30 ADEDHN CC[C@@H](CC#N)N[C@H](C)CCO 133112069 573367458 /nfs/dbraw/zinc/36/74/58/573367458.db2.gz JIQQFKYAOQGVGO-BDAKNGLRSA-N 0 3 170.256 1.039 20 30 ADEDHN CC[C@H](CC#N)N[C@H](C)CCO 133112274 573367633 /nfs/dbraw/zinc/36/76/33/573367633.db2.gz JIQQFKYAOQGVGO-RKDXNWHRSA-N 0 3 170.256 1.039 20 30 ADEDHN CCCNN=C1CCN(C)[C@@H](C)C1 308373660 573387892 /nfs/dbraw/zinc/38/78/92/573387892.db2.gz RFHZHEXYCNBLCX-VIFPVBQESA-N 0 3 183.299 1.456 20 30 ADEDHN C=CCN1CC[C@H](C(=O)OC)[C@@H]1C 308379596 573391347 /nfs/dbraw/zinc/39/13/47/573391347.db2.gz UFRMGYDIHDDQCW-IUCAKERBSA-N 0 3 183.251 1.056 20 30 ADEDHN C=C[C@H](COC)NCc1[nH]ncc1C 308569650 573391771 /nfs/dbraw/zinc/39/17/71/573391771.db2.gz BNRLVIGZOGLBEZ-SECBINFHSA-N 0 3 195.266 1.009 20 30 ADEDHN C=C[C@@H](COC)NCc1[nH]ncc1C 308569656 573394716 /nfs/dbraw/zinc/39/47/16/573394716.db2.gz BNRLVIGZOGLBEZ-VIFPVBQESA-N 0 3 195.266 1.009 20 30 ADEDHN CC(=NNC1CC1)c1ccc(N)cc1 308574482 573408287 /nfs/dbraw/zinc/40/82/87/573408287.db2.gz LYUZWNUIOSZPTP-UHFFFAOYSA-N 0 3 189.262 1.745 20 30 ADEDHN CCC1CCC(N)(/C(N)=N/O)CC1 83119235 573414118 /nfs/dbraw/zinc/41/41/18/573414118.db2.gz PMFGIWRIJOZKBV-UHFFFAOYSA-N 0 3 185.271 1.031 20 30 ADEDHN N/C(=N/O)C1(N)CCCCCCC1 83119230 573414351 /nfs/dbraw/zinc/41/43/51/573414351.db2.gz HXXIGUVQLFKNNP-UHFFFAOYSA-N 0 3 185.271 1.175 20 30 ADEDHN C#C[C@H](C)NC[C@@H](CCC)OC 393518386 573415847 /nfs/dbraw/zinc/41/58/47/573415847.db2.gz MRRZVDNTAYGTTR-VHSXEESVSA-N 0 3 169.268 1.413 20 30 ADEDHN C#C[C@H](CC)NCC1=CCCOC1 308388920 573448279 /nfs/dbraw/zinc/44/82/79/573448279.db2.gz YQBWEQLGCNFZFK-LLVKDONJSA-N 0 3 179.263 1.335 20 30 ADEDHN C=C[C@H](COC)NCc1ccn(C)c1 308587571 573448608 /nfs/dbraw/zinc/44/86/08/573448608.db2.gz IWTCOJQISODMAB-LLVKDONJSA-N 0 3 194.278 1.316 20 30 ADEDHN C=C[C@@H](COC)NCc1ccn(C)c1 308587572 573449122 /nfs/dbraw/zinc/44/91/22/573449122.db2.gz IWTCOJQISODMAB-NSHDSACASA-N 0 3 194.278 1.316 20 30 ADEDHN CC1CCN(CCO[C@H](C)C#N)CC1 308589991 573455700 /nfs/dbraw/zinc/45/57/00/573455700.db2.gz OCWWCPYKZYHSCD-LLVKDONJSA-N 0 3 196.294 1.647 20 30 ADEDHN C=C[C@H](COC)NCc1cccn1C 308595883 573482194 /nfs/dbraw/zinc/48/21/94/573482194.db2.gz MMBQHSLFEOTSKG-SNVBAGLBSA-N 0 3 194.278 1.316 20 30 ADEDHN C=C[C@@H](COC)NCc1cccn1C 308595882 573482467 /nfs/dbraw/zinc/48/24/67/573482467.db2.gz MMBQHSLFEOTSKG-JTQLQIEISA-N 0 3 194.278 1.316 20 30 ADEDHN C[C@@H](CC(C)(C)C#N)NC/C=C/CO 717461797 573510557 /nfs/dbraw/zinc/51/05/57/573510557.db2.gz ZFCVSANSQYSEKT-YEZKRMTDSA-N 0 3 196.294 1.453 20 30 ADEDHN C[C@@H](CC(C)(C)C#N)NC/C=C\CO 717461790 573510772 /nfs/dbraw/zinc/51/07/72/573510772.db2.gz ZFCVSANSQYSEKT-LWTINBJPSA-N 0 3 196.294 1.453 20 30 ADEDHN C[C@H](CC(C)(C)C#N)NC/C=C/CO 717461793 573511618 /nfs/dbraw/zinc/51/16/18/573511618.db2.gz ZFCVSANSQYSEKT-ORAHPGNNSA-N 0 3 196.294 1.453 20 30 ADEDHN C=C[C@H](CO)N[C@H](C)CC(C)(C)C#N 717463753 573516900 /nfs/dbraw/zinc/51/69/00/573516900.db2.gz KFTFRXKYXXWCML-NXEZZACHSA-N 0 3 196.294 1.451 20 30 ADEDHN C#C[C@@H](C)NC1CC(OC(C)(C)C)C1 308602767 573516221 /nfs/dbraw/zinc/51/62/21/573516221.db2.gz BDDGVCCESAMYDD-KPPDAEKUSA-N 0 3 195.306 1.944 20 30 ADEDHN C=C[C@H](CO)N[C@@H](C)CC(C)(C)C#N 717463757 573517919 /nfs/dbraw/zinc/51/79/19/573517919.db2.gz KFTFRXKYXXWCML-VHSXEESVSA-N 0 3 196.294 1.451 20 30 ADEDHN C#C[C@H](C)NC1CC(OC(C)(C)C)C1 308602775 573520506 /nfs/dbraw/zinc/52/05/06/573520506.db2.gz BDDGVCCESAMYDD-WHXUTIOJSA-N 0 3 195.306 1.944 20 30 ADEDHN CC#CCN1CCC[C@H](CO)CC1 306288882 573521381 /nfs/dbraw/zinc/52/13/81/573521381.db2.gz NOHSBQPRXMIGFR-NSHDSACASA-N 0 3 181.279 1.104 20 30 ADEDHN CC#CCN1CCC[C@@H](CO)CC1 306288879 573525351 /nfs/dbraw/zinc/52/53/51/573525351.db2.gz NOHSBQPRXMIGFR-LLVKDONJSA-N 0 3 181.279 1.104 20 30 ADEDHN C=C(Cl)CNC(C)(C)CN(C)C 308630078 573551667 /nfs/dbraw/zinc/55/16/67/573551667.db2.gz DXSJNMAKXFQPDJ-UHFFFAOYSA-N 0 3 190.718 1.669 20 30 ADEDHN C=CC[C@H](CC)NCc1cn(C)cn1 308627962 573552552 /nfs/dbraw/zinc/55/25/52/573552552.db2.gz XOFYDLWZOVROOX-JTQLQIEISA-N 0 3 193.294 1.864 20 30 ADEDHN C=CC[C@@H](CC)NCc1cn(C)cn1 308627963 573553446 /nfs/dbraw/zinc/55/34/46/573553446.db2.gz XOFYDLWZOVROOX-SNVBAGLBSA-N 0 3 193.294 1.864 20 30 ADEDHN C#CCN(CC)Cc1cccc(N)c1 130379164 573557454 /nfs/dbraw/zinc/55/74/54/573557454.db2.gz VAKUVCSSTAIQGI-UHFFFAOYSA-N 0 3 188.274 1.724 20 30 ADEDHN C[C@H](C#N)CN[C@H](C)C[C@H]1CCOC1 308639044 573581830 /nfs/dbraw/zinc/58/18/30/573581830.db2.gz DFGNSKDEEPNQLY-GMTAPVOTSA-N 0 3 196.294 1.551 20 30 ADEDHN C[C@H](C#N)CN[C@@H](C)C[C@@H]1CCOC1 308639058 573583327 /nfs/dbraw/zinc/58/33/27/573583327.db2.gz DFGNSKDEEPNQLY-VWYCJHECSA-N 0 3 196.294 1.551 20 30 ADEDHN C[C@H](C#N)CN[C@@H](C)C[C@H]1CCOC1 308639054 573584884 /nfs/dbraw/zinc/58/48/84/573584884.db2.gz DFGNSKDEEPNQLY-OUAUKWLOSA-N 0 3 196.294 1.551 20 30 ADEDHN C#C[C@@H](C)N(C)CC(C)(C)COC 308405318 573587042 /nfs/dbraw/zinc/58/70/42/573587042.db2.gz JGTJVFDQCVICMX-SNVBAGLBSA-N 0 3 183.295 1.613 20 30 ADEDHN C#CCN[C@@H]1C[C@@H](OC(C)C)C1(C)C 308640951 573588574 /nfs/dbraw/zinc/58/85/74/573588574.db2.gz DTHLKQABIJSGPT-GHMZBOCLSA-N 0 3 195.306 1.801 20 30 ADEDHN 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COCC#CCN(C)[C@H]1CCSC1 677819769 486903256 /nfs/dbraw/zinc/90/32/56/486903256.db2.gz QKGLJILVOGMWTB-JTQLQIEISA-N 0 3 199.319 1.074 20 30 ADEDHN COCC#CCN1CC[C@@H](C)[C@@H]1C 677820862 486903287 /nfs/dbraw/zinc/90/32/87/486903287.db2.gz ZQIRBNLPQGEDNK-MNOVXSKESA-N 0 3 181.279 1.367 20 30 ADEDHN COCC#CCN1C[C@H]2[C@@H](C1)C2(C)C 677820248 486903329 /nfs/dbraw/zinc/90/33/29/486903329.db2.gz KKRNTRTZXFNQDF-PHIMTYICSA-N 0 3 193.290 1.224 20 30 ADEDHN COCC#CCN1CC[C@H](C)[C@H]1C 677820864 486903402 /nfs/dbraw/zinc/90/34/02/486903402.db2.gz ZQIRBNLPQGEDNK-WDEREUQCSA-N 0 3 181.279 1.367 20 30 ADEDHN CC[C@@]1(C)CCN(CC#CCOC)C1 677820171 486903424 /nfs/dbraw/zinc/90/34/24/486903424.db2.gz ILIUGMHGQNJXKG-LBPRGKRZSA-N 0 3 195.306 1.758 20 30 ADEDHN COCC#CCN1CC[C@H](C)[C@@H]1C 677820863 486903645 /nfs/dbraw/zinc/90/36/45/486903645.db2.gz ZQIRBNLPQGEDNK-QWRGUYRKSA-N 0 3 181.279 1.367 20 30 ADEDHN CC[C@@H]1CCN(CC#CCOC)C1 677820704 486903732 /nfs/dbraw/zinc/90/37/32/486903732.db2.gz 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ADEDHN C=C[C@@](C)(CC)C(=O)NCCN(C)C 682358441 487052987 /nfs/dbraw/zinc/05/29/87/487052987.db2.gz RANOXYWCJRDMLC-NSHDSACASA-N 0 3 198.310 1.267 20 30 ADEDHN C=C[C@](C)(CC)C(=O)NCCN(C)C 682358438 487053502 /nfs/dbraw/zinc/05/35/02/487053502.db2.gz RANOXYWCJRDMLC-LLVKDONJSA-N 0 3 198.310 1.267 20 30 ADEDHN CC#CCN1CC[C@H](C)C[C@H]1[C@@H](C)O 682372950 487055331 /nfs/dbraw/zinc/05/53/31/487055331.db2.gz BTSONTBUOSPOMZ-TUAOUCFPSA-N 0 3 195.306 1.491 20 30 ADEDHN CC#CCN1CC[C@H](C)C[C@@H]1[C@@H](C)O 682372947 487055380 /nfs/dbraw/zinc/05/53/80/487055380.db2.gz BTSONTBUOSPOMZ-QJPTWQEYSA-N 0 3 195.306 1.491 20 30 ADEDHN CC#CCN1CC[C@H](C)C[C@@H]1[C@H](C)O 682372948 487055398 /nfs/dbraw/zinc/05/53/98/487055398.db2.gz BTSONTBUOSPOMZ-SDDRHHMPSA-N 0 3 195.306 1.491 20 30 ADEDHN CC#CCN1CC[C@H](C)C[C@H]1[C@H](C)O 682372949 487055474 /nfs/dbraw/zinc/05/54/74/487055474.db2.gz BTSONTBUOSPOMZ-SRVKXCTJSA-N 0 3 195.306 1.491 20 30 ADEDHN C=CCCN(C)C(=O)[C@@H]1CCCN1C 682427504 487057401 /nfs/dbraw/zinc/05/74/01/487057401.db2.gz WKHXGMQVAFGWTR-JTQLQIEISA-N 0 3 196.294 1.115 20 30 ADEDHN C=CCCN(C)C(=O)[C@H]1CCCN1C 682427505 487057864 /nfs/dbraw/zinc/05/78/64/487057864.db2.gz WKHXGMQVAFGWTR-SNVBAGLBSA-N 0 3 196.294 1.115 20 30 ADEDHN C=CCCN(C)[C@@H](C)C(=O)NC1CC1 682434877 487058191 /nfs/dbraw/zinc/05/81/91/487058191.db2.gz AKUJYTPSGIEYEM-VIFPVBQESA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCCN(C)[C@H](C)C(=O)NCC=C 682435244 487058641 /nfs/dbraw/zinc/05/86/41/487058641.db2.gz OPUMRFYYQNCGKE-SNVBAGLBSA-N 0 3 196.294 1.185 20 30 ADEDHN C=CCCN(C)[C@@H](C)C(=O)NCC=C 682435243 487058763 /nfs/dbraw/zinc/05/87/63/487058763.db2.gz OPUMRFYYQNCGKE-JTQLQIEISA-N 0 3 196.294 1.185 20 30 ADEDHN C=CCCN(C)CC(=O)N(C)C1CC1 682435230 487058779 /nfs/dbraw/zinc/05/87/79/487058779.db2.gz NWFVRNOKYRGJAI-UHFFFAOYSA-N 0 3 196.294 1.115 20 30 ADEDHN C=CCCN(C)[C@@H]1CCCN(C)C1=O 682435183 487058896 /nfs/dbraw/zinc/05/88/96/487058896.db2.gz LPMKFAXWAUGVPE-SNVBAGLBSA-N 0 3 196.294 1.115 20 30 ADEDHN C=CCCN(C)Cc1cncn1C 682435181 487058912 /nfs/dbraw/zinc/05/89/12/487058912.db2.gz LMCFKBGRENWUPO-UHFFFAOYSA-N 0 3 179.267 1.428 20 30 ADEDHN C=CCCN(C)[C@H]1CCCN(C)C1=O 682435182 487058977 /nfs/dbraw/zinc/05/89/77/487058977.db2.gz LPMKFAXWAUGVPE-JTQLQIEISA-N 0 3 196.294 1.115 20 30 ADEDHN C=CCCN(C)[C@H](C)C(=O)NC1CC1 682434876 487059054 /nfs/dbraw/zinc/05/90/54/487059054.db2.gz AKUJYTPSGIEYEM-SECBINFHSA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCCN(C)CC#CCOC 682435072 487059107 /nfs/dbraw/zinc/05/91/07/487059107.db2.gz JDJFTJZWMGYMBM-UHFFFAOYSA-N 0 3 167.252 1.144 20 30 ADEDHN C=CCCN(C)Cc1cn(C)nc1C 682436367 487059548 /nfs/dbraw/zinc/05/95/48/487059548.db2.gz JFKFZUWJRGMPMH-UHFFFAOYSA-N 0 3 193.294 1.736 20 30 ADEDHN C=CCCN(C)Cc1ccc(CO)o1 682436242 487059754 /nfs/dbraw/zinc/05/97/54/487059754.db2.gz BAPRDSAUQXQLOW-UHFFFAOYSA-N 0 3 195.262 1.780 20 30 ADEDHN C=CCCN(C)[C@@H](C)C(=O)NCCC 682435421 487060027 /nfs/dbraw/zinc/06/00/27/487060027.db2.gz RLRKADVVLMFOSX-JTQLQIEISA-N 0 3 198.310 1.409 20 30 ADEDHN C=CCCN(C)[C@H](C)C(=O)NCCC 682435422 487060370 /nfs/dbraw/zinc/06/03/70/487060370.db2.gz RLRKADVVLMFOSX-SNVBAGLBSA-N 0 3 198.310 1.409 20 30 ADEDHN C=CCCN1CCCN(CC)C(=O)C1 682536820 487063106 /nfs/dbraw/zinc/06/31/06/487063106.db2.gz XEDSAYHHSRBDNZ-UHFFFAOYSA-N 0 3 196.294 1.117 20 30 ADEDHN C=CCCN(C)C(=O)CN(C)CCC 682547133 487063823 /nfs/dbraw/zinc/06/38/23/487063823.db2.gz PVMHSUHFECYLGR-UHFFFAOYSA-N 0 3 198.310 1.363 20 30 ADEDHN C=CCCN(C)C(=O)CN(C)C(C)C 682546847 487063921 /nfs/dbraw/zinc/06/39/21/487063921.db2.gz MLOLSRBIDPXRPK-UHFFFAOYSA-N 0 3 198.310 1.361 20 30 ADEDHN C=CCCN(C)C(=O)[C@H](CC)N(C)C 682548617 487063986 /nfs/dbraw/zinc/06/39/86/487063986.db2.gz YJFQFJADEDQGLK-JTQLQIEISA-N 0 3 198.310 1.361 20 30 ADEDHN C=CCCN(C)C(=O)CN(CC)CC 682548361 487063999 /nfs/dbraw/zinc/06/39/99/487063999.db2.gz ZEDUKMCRDRDCIF-UHFFFAOYSA-N 0 3 198.310 1.363 20 30 ADEDHN C=CCCN(C)C(=O)[C@@H](CC)N(C)C 682548618 487064173 /nfs/dbraw/zinc/06/41/73/487064173.db2.gz YJFQFJADEDQGLK-SNVBAGLBSA-N 0 3 198.310 1.361 20 30 ADEDHN C=C[C@@H](C)NCc1ccc(CO)cc1 229196684 487064368 /nfs/dbraw/zinc/06/43/68/487064368.db2.gz PBRFQZQPCPBTNY-SNVBAGLBSA-N 0 3 191.274 1.843 20 30 ADEDHN C=CCCCN1CCCNC(=O)[C@@H]1C 682650079 487064899 /nfs/dbraw/zinc/06/48/99/487064899.db2.gz XUZGHWYOMNPUMF-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN C=C[C@H](C)NCc1ccc(CO)cc1 229196697 487065925 /nfs/dbraw/zinc/06/59/25/487065925.db2.gz PBRFQZQPCPBTNY-JTQLQIEISA-N 0 3 191.274 1.843 20 30 ADEDHN C=CCN(CCOC)C[C@@H]1CCCO1 683040999 487077407 /nfs/dbraw/zinc/07/74/07/487077407.db2.gz LPGZKGZCZKBKCM-NSHDSACASA-N 0 3 199.294 1.300 20 30 ADEDHN C=CCN(CCOC)[C@@H]1CCCOC1 683041033 487077437 /nfs/dbraw/zinc/07/74/37/487077437.db2.gz NHSDPCMHGWKGEE-LLVKDONJSA-N 0 3 199.294 1.300 20 30 ADEDHN C=CCN(CCC#CC)CCOC 683041006 487077661 /nfs/dbraw/zinc/07/76/61/487077661.db2.gz LWDPIGXGQFKSAS-UHFFFAOYSA-N 0 3 181.279 1.534 20 30 ADEDHN C=CCN(CCOC)C[C@H]1CCCO1 683040998 487078069 /nfs/dbraw/zinc/07/80/69/487078069.db2.gz LPGZKGZCZKBKCM-LLVKDONJSA-N 0 3 199.294 1.300 20 30 ADEDHN C=CCN(CCOC)CC1(C)COC1 683041360 487078904 /nfs/dbraw/zinc/07/89/04/487078904.db2.gz STLJSWCUTPUMIN-UHFFFAOYSA-N 0 3 199.294 1.157 20 30 ADEDHN C=CCN(CCOC)C[C@@H](C)OC 683041285 487078918 /nfs/dbraw/zinc/07/89/18/487078918.db2.gz SARYZXOTTCJYPG-SNVBAGLBSA-N 0 3 187.283 1.156 20 30 ADEDHN C=CCN(CCOC)C[C@H](C)OC 683041283 487079007 /nfs/dbraw/zinc/07/90/07/487079007.db2.gz SARYZXOTTCJYPG-JTQLQIEISA-N 0 3 187.283 1.156 20 30 ADEDHN C=CCN(CCOC)CCOCC 683041380 487079404 /nfs/dbraw/zinc/07/94/04/487079404.db2.gz UMJDBPCYWVBUME-UHFFFAOYSA-N 0 3 187.283 1.157 20 30 ADEDHN C=CCN(CCOC)[C@H]1CCCOC1 683041047 487079520 /nfs/dbraw/zinc/07/95/20/487079520.db2.gz NHSDPCMHGWKGEE-NSHDSACASA-N 0 3 199.294 1.300 20 30 ADEDHN CC#CCN[C@]1(C)CCO[C@H]1C 232453766 487082271 /nfs/dbraw/zinc/08/22/71/487082271.db2.gz LKZCBRINXBKITP-VHSXEESVSA-N 0 3 167.252 1.167 20 30 ADEDHN CC#CCN[C@]1(C)CCO[C@@H]1C 232453751 487082281 /nfs/dbraw/zinc/08/22/81/487082281.db2.gz LKZCBRINXBKITP-NXEZZACHSA-N 0 3 167.252 1.167 20 30 ADEDHN C=CCN(CC=C)[C@@H]1CCCC[C@H]1O 232730544 487083840 /nfs/dbraw/zinc/08/38/40/487083840.db2.gz NAIWGIUTRCCPGI-VXGBXAGGSA-N 0 3 195.306 1.964 20 30 ADEDHN C=CCCNCc1cnn(C=C)c1 232599706 487084380 /nfs/dbraw/zinc/08/43/80/487084380.db2.gz KKOXMCOXFCHUCT-UHFFFAOYSA-N 0 3 177.251 1.649 20 30 ADEDHN C=C(CC)CN1CCc2n[nH]nc2C1 683223596 487086907 /nfs/dbraw/zinc/08/69/07/487086907.db2.gz PFHMQKYZIMWPMA-UHFFFAOYSA-N 0 3 192.266 1.129 20 30 ADEDHN C=CCCCN1CCc2nn[nH]c2C1 683223738 487087281 /nfs/dbraw/zinc/08/72/81/487087281.db2.gz SXXOHLUJVVGICH-UHFFFAOYSA-N 0 3 192.266 1.129 20 30 ADEDHN C=CCCCN1CCc2n[nH]nc2C1 683223738 487087285 /nfs/dbraw/zinc/08/72/85/487087285.db2.gz SXXOHLUJVVGICH-UHFFFAOYSA-N 0 3 192.266 1.129 20 30 ADEDHN C=CCN(C)CCO[C@H]1CCCCO1 683522999 487092462 /nfs/dbraw/zinc/09/24/62/487092462.db2.gz OGGCNWHBZRDCDA-NSHDSACASA-N 0 3 199.294 1.647 20 30 ADEDHN C=CCN(C)CCO[C@@H]1CCCCO1 683522998 487092705 /nfs/dbraw/zinc/09/27/05/487092705.db2.gz OGGCNWHBZRDCDA-LLVKDONJSA-N 0 3 199.294 1.647 20 30 ADEDHN C=CCCN(C)Cc1cnn(C=C)c1 683715416 487095473 /nfs/dbraw/zinc/09/54/73/487095473.db2.gz RGKRQNPJKCNTJX-UHFFFAOYSA-N 0 3 191.278 1.992 20 30 ADEDHN C=CCCCCCN(CC)CC(N)=O 683787646 487097604 /nfs/dbraw/zinc/09/76/04/487097604.db2.gz QDPAWUPNCXLEQH-UHFFFAOYSA-N 0 3 198.310 1.540 20 30 ADEDHN C=C[C@@H]1CCCCN1CCOCCO 683793072 487097737 /nfs/dbraw/zinc/09/77/37/487097737.db2.gz OQVQSPVMVPPXBF-LLVKDONJSA-N 0 3 199.294 1.036 20 30 ADEDHN C=C[C@H]1CCCCN1CCOCCO 683793073 487098157 /nfs/dbraw/zinc/09/81/57/487098157.db2.gz OQVQSPVMVPPXBF-NSHDSACASA-N 0 3 199.294 1.036 20 30 ADEDHN CC#CCN[C@@H]1C[C@H](OC)C1(C)C 234774313 487099196 /nfs/dbraw/zinc/09/91/96/487099196.db2.gz HEJMARRAADNXFQ-ZJUUUORDSA-N 0 3 181.279 1.413 20 30 ADEDHN CC#CCN[C@H]1C[C@H](OC)C1(C)C 234793810 487099332 /nfs/dbraw/zinc/09/93/32/487099332.db2.gz HEJMARRAADNXFQ-UWVGGRQHSA-N 0 3 181.279 1.413 20 30 ADEDHN CC#CCN[C@@H]1C[C@@H](OC)C1(C)C 234836884 487099700 /nfs/dbraw/zinc/09/97/00/487099700.db2.gz HEJMARRAADNXFQ-NXEZZACHSA-N 0 3 181.279 1.413 20 30 ADEDHN CC#CCN[C@H]1C[C@@H](OC)C1(C)C 234855028 487099750 /nfs/dbraw/zinc/09/97/50/487099750.db2.gz HEJMARRAADNXFQ-VHSXEESVSA-N 0 3 181.279 1.413 20 30 ADEDHN C=C[C@@H]1CCCCN1Cc1cn[nH]c1 683843525 487100963 /nfs/dbraw/zinc/10/09/63/487100963.db2.gz HFCNRPKXXOSRHM-LLVKDONJSA-N 0 3 191.278 1.950 20 30 ADEDHN C=C[C@H]1CCCCN1Cc1cn[nH]c1 683843527 487101744 /nfs/dbraw/zinc/10/17/44/487101744.db2.gz HFCNRPKXXOSRHM-NSHDSACASA-N 0 3 191.278 1.950 20 30 ADEDHN CCC#C[C@@H](C)N1C[C@H](O)C(C)(C)C1 684107727 487108122 /nfs/dbraw/zinc/10/81/22/487108122.db2.gz REFPSOATNAZWDD-MNOVXSKESA-N 0 3 195.306 1.491 20 30 ADEDHN CCC#C[C@H](C)N1C[C@H](O)C(C)(C)C1 684107728 487108627 /nfs/dbraw/zinc/10/86/27/487108627.db2.gz REFPSOATNAZWDD-QWRGUYRKSA-N 0 3 195.306 1.491 20 30 ADEDHN CCC#C[C@H](C)N1C[C@@H](O)C(C)(C)C1 684107729 487108673 /nfs/dbraw/zinc/10/86/73/487108673.db2.gz REFPSOATNAZWDD-WDEREUQCSA-N 0 3 195.306 1.491 20 30 ADEDHN CCC#C[C@@H](C)N1C[C@@H](O)C(C)(C)C1 684107726 487108728 /nfs/dbraw/zinc/10/87/28/487108728.db2.gz REFPSOATNAZWDD-GHMZBOCLSA-N 0 3 195.306 1.491 20 30 ADEDHN C=CCCCNC(=O)[C@@H](CC)N(C)C 684154461 487109381 /nfs/dbraw/zinc/10/93/81/487109381.db2.gz BMAOFMOSXIQOCG-SNVBAGLBSA-N 0 3 198.310 1.409 20 30 ADEDHN C=CCCCNC(=O)[C@H](CC)N(C)C 684154460 487109500 /nfs/dbraw/zinc/10/95/00/487109500.db2.gz BMAOFMOSXIQOCG-JTQLQIEISA-N 0 3 198.310 1.409 20 30 ADEDHN C=CCN1C[C@H](C)N(CC=C)[C@H](C)C1 684154935 487110224 /nfs/dbraw/zinc/11/02/24/487110224.db2.gz RABNDXXSSBHWLI-TXEJJXNPSA-N 0 3 194.322 1.753 20 30 ADEDHN COCC#CCN1CCC(C)=C(C)C1 684629076 487129222 /nfs/dbraw/zinc/12/92/22/487129222.db2.gz ZIZKHXJMMTXDAU-UHFFFAOYSA-N 0 3 193.290 1.678 20 30 ADEDHN COCC#CCN1CCC=C(C)C1 684773844 487131027 /nfs/dbraw/zinc/13/10/27/487131027.db2.gz KJLMAJOAYHCXNC-UHFFFAOYSA-N 0 3 179.263 1.288 20 30 ADEDHN C=CCN1CC[C@@H](N(C)C(C)C)C1=O 685002033 487139635 /nfs/dbraw/zinc/13/96/35/487139635.db2.gz RROLWFORAQRMFV-SNVBAGLBSA-N 0 3 196.294 1.114 20 30 ADEDHN C=CCN1CC[C@H](N(C)C(C)C)C1=O 685002032 487140199 /nfs/dbraw/zinc/14/01/99/487140199.db2.gz RROLWFORAQRMFV-JTQLQIEISA-N 0 3 196.294 1.114 20 30 ADEDHN C=CCCCN(CC)[C@@H]1CCNC1=O 685045068 487142068 /nfs/dbraw/zinc/14/20/68/487142068.db2.gz RTEKUBXOWQCHSA-SNVBAGLBSA-N 0 3 196.294 1.163 20 30 ADEDHN C=C(C)CCN(CC)[C@H]1CCNC1=O 685043896 487142179 /nfs/dbraw/zinc/14/21/79/487142179.db2.gz QUDSUERTJVOPNS-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN C=C(CC)CN(CC)[C@@H]1CCNC1=O 685045350 487142210 /nfs/dbraw/zinc/14/22/10/487142210.db2.gz XQARGASAGOAQCI-SNVBAGLBSA-N 0 3 196.294 1.163 20 30 ADEDHN CC#CCN1CC[C@](CO)(CCC)C1 685056395 487142306 /nfs/dbraw/zinc/14/23/06/487142306.db2.gz KPSYVDNIBSCUJM-GFCCVEGCSA-N 0 3 195.306 1.494 20 30 ADEDHN C=CCCCN(CC)[C@H]1CCNC1=O 685045065 487142539 /nfs/dbraw/zinc/14/25/39/487142539.db2.gz RTEKUBXOWQCHSA-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN C=C(C)CCN(CC)[C@@H]1CCNC1=O 685043897 487142706 /nfs/dbraw/zinc/14/27/06/487142706.db2.gz QUDSUERTJVOPNS-SNVBAGLBSA-N 0 3 196.294 1.163 20 30 ADEDHN CC#CCN1CC[C@@](CO)(CCC)C1 685056396 487142754 /nfs/dbraw/zinc/14/27/54/487142754.db2.gz KPSYVDNIBSCUJM-LBPRGKRZSA-N 0 3 195.306 1.494 20 30 ADEDHN C=C(CC)CN(CC)[C@H]1CCNC1=O 685045349 487142867 /nfs/dbraw/zinc/14/28/67/487142867.db2.gz XQARGASAGOAQCI-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCN(CC=C)CCc1cn[nH]c1 685417529 487143392 /nfs/dbraw/zinc/14/33/92/487143392.db2.gz XDAYUBQDTLHZLI-UHFFFAOYSA-N 0 3 191.278 1.626 20 30 ADEDHN C=CCCN(C)Cc1c(C)cnn1C 685429537 487144428 /nfs/dbraw/zinc/14/44/28/487144428.db2.gz WFXLYOJKTCBFGV-UHFFFAOYSA-N 0 3 193.294 1.736 20 30 ADEDHN C=C(C)CN(C)CCc1cncn1C 685418160 487145183 /nfs/dbraw/zinc/14/51/83/487145183.db2.gz VTFVXVFTDVIKIY-UHFFFAOYSA-N 0 3 193.294 1.471 20 30 ADEDHN C=CCCN1CCOCC12CC2 306454198 487157037 /nfs/dbraw/zinc/15/70/37/487157037.db2.gz ZEGOGCMYJGFNLI-UHFFFAOYSA-N 0 3 167.252 1.427 20 30 ADEDHN C[C@@H]1CSC[C@H]1NCC(C)(C)C#N 306651504 487163690 /nfs/dbraw/zinc/16/36/90/487163690.db2.gz FZCIEPQDUMMNSE-RKDXNWHRSA-N 0 3 198.335 1.877 20 30 ADEDHN C[C@H]1CSC[C@@H]1NCC(C)(C)C#N 306651503 487163704 /nfs/dbraw/zinc/16/37/04/487163704.db2.gz FZCIEPQDUMMNSE-IUCAKERBSA-N 0 3 198.335 1.877 20 30 ADEDHN C[C@H]1CSC[C@H]1NCC(C)(C)C#N 306651502 487163725 /nfs/dbraw/zinc/16/37/25/487163725.db2.gz FZCIEPQDUMMNSE-DTWKUNHWSA-N 0 3 198.335 1.877 20 30 ADEDHN C[C@@H]1CSC[C@@H]1NCC(C)(C)C#N 306651501 487163902 /nfs/dbraw/zinc/16/39/02/487163902.db2.gz FZCIEPQDUMMNSE-BDAKNGLRSA-N 0 3 198.335 1.877 20 30 ADEDHN C=C1CCN(C(=O)C2(N)CCC2)CC1 307589056 487185149 /nfs/dbraw/zinc/18/51/49/487185149.db2.gz ZFFMLWOLDVNYIW-UHFFFAOYSA-N 0 3 194.278 1.046 20 30 ADEDHN C=CCN(C[C@@H](C)O)C1CC1 307900938 487191576 /nfs/dbraw/zinc/19/15/76/487191576.db2.gz NASRTIBDWRLPRE-MRVPVSSYSA-N 0 3 155.241 1.018 20 30 ADEDHN C=CCN(C[C@H](C)O)C1CC1 307900940 487191838 /nfs/dbraw/zinc/19/18/38/487191838.db2.gz NASRTIBDWRLPRE-QMMMGPOBSA-N 0 3 155.241 1.018 20 30 ADEDHN C=C[C@H](CO)NCc1cccs1 308072059 487193346 /nfs/dbraw/zinc/19/33/46/487193346.db2.gz CJKMCNDEDVZYFH-MRVPVSSYSA-N 0 3 183.276 1.385 20 30 ADEDHN C=C[C@H](CO)N[C@@H](C)c1cccs1 308225715 487197526 /nfs/dbraw/zinc/19/75/26/487197526.db2.gz DSKXSZUMSWIODO-DTWKUNHWSA-N 0 3 197.303 1.946 20 30 ADEDHN C=C[C@H](CO)N[C@H](C)c1cccs1 308226117 487197698 /nfs/dbraw/zinc/19/76/98/487197698.db2.gz DSKXSZUMSWIODO-RKDXNWHRSA-N 0 3 197.303 1.946 20 30 ADEDHN C=CCCCN1CC[C@@](F)(CO)C1 308396537 487199617 /nfs/dbraw/zinc/19/96/17/487199617.db2.gz DWICITQERTYFDL-JTQLQIEISA-N 0 3 187.258 1.359 20 30 ADEDHN C=C[C@H](CO)NCc1ccc(C)s1 308359835 487199636 /nfs/dbraw/zinc/19/96/36/487199636.db2.gz CWFDJRXKSOJECI-SECBINFHSA-N 0 3 197.303 1.693 20 30 ADEDHN C=CCCCN1CC[C@](F)(CO)C1 308396538 487199646 /nfs/dbraw/zinc/19/96/46/487199646.db2.gz DWICITQERTYFDL-SNVBAGLBSA-N 0 3 187.258 1.359 20 30 ADEDHN C=C(CC)CN[C@](C)(C(N)=O)C(C)C 308447984 487200422 /nfs/dbraw/zinc/20/04/22/487200422.db2.gz BJLOPJVKUNVRPW-NSHDSACASA-N 0 3 198.310 1.442 20 30 ADEDHN C=C(CC)CN[C@@](C)(C(N)=O)C(C)C 308447983 487200471 /nfs/dbraw/zinc/20/04/71/487200471.db2.gz BJLOPJVKUNVRPW-LLVKDONJSA-N 0 3 198.310 1.442 20 30 ADEDHN C=C[C@H](CO)NCc1cccc(F)c1 308508479 487202715 /nfs/dbraw/zinc/20/27/15/487202715.db2.gz HMACWBFOEBGEDP-LLVKDONJSA-N 0 3 195.237 1.462 20 30 ADEDHN C=C[C@H](CO)NC1CC(OC(C)C)C1 308636094 487206149 /nfs/dbraw/zinc/20/61/49/487206149.db2.gz CIVWNFVPHJWUHK-KPPDAEKUSA-N 0 3 199.294 1.079 20 30 ADEDHN C=C[C@H](CO)N[C@H](C)c1ccncc1 308669697 487206723 /nfs/dbraw/zinc/20/67/23/487206723.db2.gz UTPKJVACEPHPMP-MWLCHTKSSA-N 0 3 192.262 1.279 20 30 ADEDHN C=C[C@H](CO)N[C@@H](C)c1ccncc1 308669688 487207125 /nfs/dbraw/zinc/20/71/25/487207125.db2.gz UTPKJVACEPHPMP-GXSJLCMTSA-N 0 3 192.262 1.279 20 30 ADEDHN C=C[C@H](CO)NCc1ccc(C)cc1 308715225 487207791 /nfs/dbraw/zinc/20/77/91/487207791.db2.gz AWOBRNXLAOLFHP-GFCCVEGCSA-N 0 3 191.274 1.632 20 30 ADEDHN C=C(CC)CNCc1cncn1CC 313508671 487208398 /nfs/dbraw/zinc/20/83/98/487208398.db2.gz XKLIKRULWLMYPY-UHFFFAOYSA-N 0 3 193.294 1.959 20 30 ADEDHN C=CCC[C@H](CO)NCc1ccco1 320326854 487209721 /nfs/dbraw/zinc/20/97/21/487209721.db2.gz XOOTYEIBGQRWBD-SNVBAGLBSA-N 0 3 195.262 1.696 20 30 ADEDHN C=CCC[C@@H](CO)NCc1ccco1 320326852 487209805 /nfs/dbraw/zinc/20/98/05/487209805.db2.gz XOOTYEIBGQRWBD-JTQLQIEISA-N 0 3 195.262 1.696 20 30 ADEDHN C=CCOCCNCc1ccoc1C 321046399 487211020 /nfs/dbraw/zinc/21/10/20/487211020.db2.gz JFYGVGISBOQPQO-UHFFFAOYSA-N 0 3 195.262 1.880 20 30 ADEDHN C=C[C@H](CO)NCc1ccsc1C 378781440 487235368 /nfs/dbraw/zinc/23/53/68/487235368.db2.gz HQPIBZFCVBUIJF-SNVBAGLBSA-N 0 3 197.303 1.693 20 30 ADEDHN C=C[C@H](CO)NCc1ccc(O)cc1 379620079 487246882 /nfs/dbraw/zinc/24/68/82/487246882.db2.gz DHSDDJHMKCSIQR-SNVBAGLBSA-N 0 3 193.246 1.029 20 30 ADEDHN C=C[C@H](CO)N[C@H](C)c1ccccc1 381559578 487248553 /nfs/dbraw/zinc/24/85/53/487248553.db2.gz FCWHPFICLZSSLL-ZYHUDNBSSA-N 0 3 191.274 1.884 20 30 ADEDHN C=C[C@H](CO)N[C@H](C)c1ccsc1 379389184 487241191 /nfs/dbraw/zinc/24/11/91/487241191.db2.gz KYLNRXHWUSUUOZ-PSASIEDQSA-N 0 3 197.303 1.946 20 30 ADEDHN C=C[C@H](CO)NCc1sccc1C 379375091 487240378 /nfs/dbraw/zinc/24/03/78/487240378.db2.gz OLJDWJZRMDGFNO-SECBINFHSA-N 0 3 197.303 1.693 20 30 ADEDHN C=C(C)CCN(CCC)CC(N)=O 379370874 487240390 /nfs/dbraw/zinc/24/03/90/487240390.db2.gz GVPUYJLSFJIAFR-UHFFFAOYSA-N 0 3 184.283 1.150 20 30 ADEDHN C=C[C@H](CO)N[C@@H](C)c1ccsc1 379389186 487241184 /nfs/dbraw/zinc/24/11/84/487241184.db2.gz KYLNRXHWUSUUOZ-WCBMZHEXSA-N 0 3 197.303 1.946 20 30 ADEDHN C=CC[C@H](C)NCc1snnc1C 379392752 487241719 /nfs/dbraw/zinc/24/17/19/487241719.db2.gz SPLWYKGEYRMOPY-ZETCQYMHSA-N 0 3 197.307 1.901 20 30 ADEDHN C=CC[C@@H](C)NCc1snnc1C 379392751 487241953 /nfs/dbraw/zinc/24/19/53/487241953.db2.gz SPLWYKGEYRMOPY-SSDOTTSWSA-N 0 3 197.307 1.901 20 30 ADEDHN C=CCCCN1CCOCC12CC2 379393606 487241991 /nfs/dbraw/zinc/24/19/91/487241991.db2.gz VFGYBSMGUQDMRE-UHFFFAOYSA-N 0 3 181.279 1.817 20 30 ADEDHN C=C[C@H](CO)NCc1ccc(F)cc1 379576857 487245833 /nfs/dbraw/zinc/24/58/33/487245833.db2.gz PGQUANJWRYSXER-LLVKDONJSA-N 0 3 195.237 1.462 20 30 ADEDHN C=C[C@H](CO)N[C@@H](C)c1ccccc1 381559552 487248169 /nfs/dbraw/zinc/24/81/69/487248169.db2.gz FCWHPFICLZSSLL-CMPLNLGQSA-N 0 3 191.274 1.884 20 30 ADEDHN C=C(C)CCNCc1cncn1CC 386962169 487256905 /nfs/dbraw/zinc/25/69/05/487256905.db2.gz ZGPSQXVUBAXBOF-UHFFFAOYSA-N 0 3 193.294 1.959 20 30 ADEDHN C=C(C)CCN[C@@H]1CCn2ccnc21 386802906 487257340 /nfs/dbraw/zinc/25/73/40/487257340.db2.gz CAODHBNHSOKSOI-SNVBAGLBSA-N 0 3 191.278 1.884 20 30 ADEDHN C=C(C)CCN[C@H]1CCn2ccnc21 386802903 487257420 /nfs/dbraw/zinc/25/74/20/487257420.db2.gz CAODHBNHSOKSOI-JTQLQIEISA-N 0 3 191.278 1.884 20 30 ADEDHN C=C[C@H](CO)NCc1ccccc1C 388735607 487261310 /nfs/dbraw/zinc/26/13/10/487261310.db2.gz GXJTZABDPLZDAX-GFCCVEGCSA-N 0 3 191.274 1.632 20 30 ADEDHN C=C[C@H](CO)NCc1cccc(C)c1 388842369 487262388 /nfs/dbraw/zinc/26/23/88/487262388.db2.gz WPSWIJXAXPWTCA-GFCCVEGCSA-N 0 3 191.274 1.632 20 30 ADEDHN C=CC[C@@H](CC)NCc1cnccn1 393789003 487268857 /nfs/dbraw/zinc/26/88/57/487268857.db2.gz XSFCLGYBPCMGET-SNVBAGLBSA-N 0 3 191.278 1.921 20 30 ADEDHN C=CC[C@H](CC)NCc1cnccn1 393789001 487268965 /nfs/dbraw/zinc/26/89/65/487268965.db2.gz XSFCLGYBPCMGET-JTQLQIEISA-N 0 3 191.278 1.921 20 30 ADEDHN C=CCCNCc1c(Cl)cnn1C 394601220 487271088 /nfs/dbraw/zinc/27/10/88/487271088.db2.gz KRKNNZDYWVAUGL-UHFFFAOYSA-N 0 3 199.685 1.739 20 30 ADEDHN C=CCCNCc1c(C)cnn1C 394791702 487271208 /nfs/dbraw/zinc/27/12/08/487271208.db2.gz NGLWLUUPHTVHSL-UHFFFAOYSA-N 0 3 179.267 1.394 20 30 ADEDHN C=CCCNCc1ccnc(OC)n1 395124307 487272394 /nfs/dbraw/zinc/27/23/94/487272394.db2.gz NEVVCCVTFGQVFB-UHFFFAOYSA-N 0 3 193.250 1.151 20 30 ADEDHN C=CCCN[C@H](C)c1ccncn1 395919486 487273836 /nfs/dbraw/zinc/27/38/36/487273836.db2.gz SQMRZXPJRCNRLH-SECBINFHSA-N 0 3 177.251 1.703 20 30 ADEDHN C=CCCN[C@@H](C)c1ccncn1 395919488 487274173 /nfs/dbraw/zinc/27/41/73/487274173.db2.gz SQMRZXPJRCNRLH-VIFPVBQESA-N 0 3 177.251 1.703 20 30 ADEDHN C=CCCC[C@H](C)NC(=O)C(C)(C)N 398029662 487281699 /nfs/dbraw/zinc/28/16/99/487281699.db2.gz JADZUSSEQFHVCY-VIFPVBQESA-N 0 3 198.310 1.585 20 30 ADEDHN C=CCCC[C@@H](C)NC(=O)C(C)(C)N 398029660 487281791 /nfs/dbraw/zinc/28/17/91/487281791.db2.gz JADZUSSEQFHVCY-SECBINFHSA-N 0 3 198.310 1.585 20 30 ADEDHN C=CCn1cc([C@@H](N)CCC)nn1 401952427 487289271 /nfs/dbraw/zinc/28/92/71/487289271.db2.gz NBGJZZGPKGTZCD-QMMMGPOBSA-N 0 3 180.255 1.264 20 30 ADEDHN C=CCn1cc([C@@H](N)C(C)C)nn1 401962104 487289389 /nfs/dbraw/zinc/28/93/89/487289389.db2.gz XWMZJQAFZMRQMA-VIFPVBQESA-N 0 3 180.255 1.120 20 30 ADEDHN C=CCn1cc([C@@](C)(N)CC)nn1 401958835 487289567 /nfs/dbraw/zinc/28/95/67/487289567.db2.gz SSKNCYAZDKDJGS-VIFPVBQESA-N 0 3 180.255 1.048 20 30 ADEDHN C=CCn1cc([C@](C)(N)CC)nn1 401958834 487289680 /nfs/dbraw/zinc/28/96/80/487289680.db2.gz SSKNCYAZDKDJGS-SECBINFHSA-N 0 3 180.255 1.048 20 30 ADEDHN C=CCn1cc([C@H](N)CCC)nn1 401952425 487289732 /nfs/dbraw/zinc/28/97/32/487289732.db2.gz NBGJZZGPKGTZCD-MRVPVSSYSA-N 0 3 180.255 1.264 20 30 ADEDHN C=CCn1cc([C@H](N)C(C)C)nn1 401962103 487289743 /nfs/dbraw/zinc/28/97/43/487289743.db2.gz XWMZJQAFZMRQMA-SECBINFHSA-N 0 3 180.255 1.120 20 30 ADEDHN C=CCCn1cc(C(C)(C)N)nn1 404484819 487291888 /nfs/dbraw/zinc/29/18/88/487291888.db2.gz JTZGRCRXSCFHIE-UHFFFAOYSA-N 0 3 180.255 1.048 20 30 ADEDHN C=CCCn1cc([C@@H](N)C(C)C)nn1 404483629 487292019 /nfs/dbraw/zinc/29/20/19/487292019.db2.gz HZDLFGVNKFAXHZ-JTQLQIEISA-N 0 3 194.282 1.510 20 30 ADEDHN C=CCCn1cc([C@H](N)CCC)nn1 404493443 487292076 /nfs/dbraw/zinc/29/20/76/487292076.db2.gz YFSNSFHKZHJFLN-SECBINFHSA-N 0 3 194.282 1.654 20 30 ADEDHN C=CCCn1cc([C@](C)(N)CC)nn1 404493394 487292132 /nfs/dbraw/zinc/29/21/32/487292132.db2.gz XXSQGEXDNXFRSU-SNVBAGLBSA-N 0 3 194.282 1.438 20 30 ADEDHN C=CCCn1cc([C@H](N)CC)nn1 404490600 487292196 /nfs/dbraw/zinc/29/21/96/487292196.db2.gz RVIRRYXHQHLMSQ-MRVPVSSYSA-N 0 3 180.255 1.264 20 30 ADEDHN C=CCCn1cc([C@H](N)C(C)C)nn1 404483631 487292095 /nfs/dbraw/zinc/29/20/95/487292095.db2.gz HZDLFGVNKFAXHZ-SNVBAGLBSA-N 0 3 194.282 1.510 20 30 ADEDHN C=CCCn1cc([C@@](C)(N)CC)nn1 404493393 487292266 /nfs/dbraw/zinc/29/22/66/487292266.db2.gz XXSQGEXDNXFRSU-JTQLQIEISA-N 0 3 194.282 1.438 20 30 ADEDHN C=CCCn1cc([C@@H](N)CCC)nn1 404493444 487292294 /nfs/dbraw/zinc/29/22/94/487292294.db2.gz YFSNSFHKZHJFLN-VIFPVBQESA-N 0 3 194.282 1.654 20 30 ADEDHN C=CCCn1cc([C@@H](N)CC)nn1 404490601 487292434 /nfs/dbraw/zinc/29/24/34/487292434.db2.gz RVIRRYXHQHLMSQ-QMMMGPOBSA-N 0 3 180.255 1.264 20 30 ADEDHN C=CCN(CC=C)CCOCCC#N 590153394 487298399 /nfs/dbraw/zinc/29/83/99/487298399.db2.gz FFLKTPCBPKLIPW-UHFFFAOYSA-N 0 3 194.278 1.591 20 30 ADEDHN C=CCCCN1CC[C@@](O)(CC#N)C1 592152137 487299573 /nfs/dbraw/zinc/29/95/73/487299573.db2.gz UQLCZZDSYVDUEV-NSHDSACASA-N 0 3 194.278 1.303 20 30 ADEDHN C=C(C)CCN1CC[C@](O)(CC#N)C1 592154865 487299749 /nfs/dbraw/zinc/29/97/49/487299749.db2.gz VBZOFFGRQIDFPW-LLVKDONJSA-N 0 3 194.278 1.303 20 30 ADEDHN C=C(C)CCN1CC[C@@](O)(CC#N)C1 592154866 487299788 /nfs/dbraw/zinc/29/97/88/487299788.db2.gz VBZOFFGRQIDFPW-NSHDSACASA-N 0 3 194.278 1.303 20 30 ADEDHN C=CCCCN1CC[C@](O)(CC#N)C1 592152136 487299822 /nfs/dbraw/zinc/29/98/22/487299822.db2.gz UQLCZZDSYVDUEV-LLVKDONJSA-N 0 3 194.278 1.303 20 30 ADEDHN CC#CCN1CCC[C@@](O)(CC)C1 606256011 487303728 /nfs/dbraw/zinc/30/37/28/487303728.db2.gz YMXOZJBREODOSB-NSHDSACASA-N 0 3 181.279 1.247 20 30 ADEDHN CC#CCN1CCC[C@](O)(CC)C1 606256010 487303809 /nfs/dbraw/zinc/30/38/09/487303809.db2.gz YMXOZJBREODOSB-LLVKDONJSA-N 0 3 181.279 1.247 20 30 ADEDHN C=C[C@@H](C)NCc1cnc(CC)nc1 666285557 487326455 /nfs/dbraw/zinc/32/64/55/487326455.db2.gz UAHJOYICGJLOFK-SECBINFHSA-N 0 3 191.278 1.703 20 30 ADEDHN C=CC[C@@H](C)NCc1cc(C)n(C)n1 666277127 487326533 /nfs/dbraw/zinc/32/65/33/487326533.db2.gz GMKFRBNGVGVMPD-SECBINFHSA-N 0 3 193.294 1.783 20 30 ADEDHN C=CC[C@H](C)NCc1cc(C)n(C)n1 666277142 487326581 /nfs/dbraw/zinc/32/65/81/487326581.db2.gz GMKFRBNGVGVMPD-VIFPVBQESA-N 0 3 193.294 1.783 20 30 ADEDHN C=C[C@H](C)NCc1cnc(CC)nc1 666285568 487326610 /nfs/dbraw/zinc/32/66/10/487326610.db2.gz UAHJOYICGJLOFK-VIFPVBQESA-N 0 3 191.278 1.703 20 30 ADEDHN C=CCCCNCc1cc(C)n(C)n1 666360643 487327685 /nfs/dbraw/zinc/32/76/85/487327685.db2.gz IDNIPHPFTKLDPX-UHFFFAOYSA-N 0 3 193.294 1.784 20 30 ADEDHN C=C(C)CCNCc1cc(C)n(C)n1 666387047 487328238 /nfs/dbraw/zinc/32/82/38/487328238.db2.gz OJQSUNXISYIFLV-UHFFFAOYSA-N 0 3 193.294 1.784 20 30 ADEDHN C=CCCC(=O)NCC1(N(C)C)CC1 668049123 487358943 /nfs/dbraw/zinc/35/89/43/487358943.db2.gz WHLSMWVXYOCYMP-UHFFFAOYSA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCCN(C)Cc1cnc(C)n1C 668040402 487359118 /nfs/dbraw/zinc/35/91/18/487359118.db2.gz VWUBOYUNHBPIGX-UHFFFAOYSA-N 0 3 193.294 1.736 20 30 ADEDHN 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197.326 1.845 20 30 ADEDHN CC[C@H](C)NN=C1CCN(C)[C@H](C)C1 790186139 582792502 /nfs/dbraw/zinc/79/25/02/582792502.db2.gz BAMCNGIPGNCYEK-VHSXEESVSA-N 0 3 197.326 1.845 20 30 ADEDHN CC[C@@H]1CC(=Nn2cnnc2)CCO1 756815246 582793238 /nfs/dbraw/zinc/79/32/38/582793238.db2.gz IQWYHDZADXNGEQ-SECBINFHSA-N 0 3 194.238 1.071 20 30 ADEDHN CC[C@H]1CC(=Nn2cnnc2)CCO1 756815251 582793430 /nfs/dbraw/zinc/79/34/30/582793430.db2.gz IQWYHDZADXNGEQ-VIFPVBQESA-N 0 3 194.238 1.071 20 30 ADEDHN COCCC(=Nn1cnnc1)C(C)C 756816753 582793821 /nfs/dbraw/zinc/79/38/21/582793821.db2.gz XUYKIILKAPUZCX-UHFFFAOYSA-N 0 3 196.254 1.175 20 30 ADEDHN C=C(Cl)CN[C@H](CCO)C1CC1 839556529 582794071 /nfs/dbraw/zinc/79/40/71/582794071.db2.gz PETGCPXVRNFKQQ-SECBINFHSA-N 0 3 189.686 1.490 20 30 ADEDHN C=C(Cl)CN[C@@H](CCO)C1CC1 839556530 582794160 /nfs/dbraw/zinc/79/41/60/582794160.db2.gz PETGCPXVRNFKQQ-VIFPVBQESA-N 0 3 189.686 1.490 20 30 ADEDHN C=C(Cl)CN[C@H](CO)C1CC1 839554964 582794291 /nfs/dbraw/zinc/79/42/91/582794291.db2.gz GTXGNRXEJIKSLS-MRVPVSSYSA-N 0 3 175.659 1.099 20 30 ADEDHN C#CCN(CCC1(O)CCC1)C1CC1 839557947 582794902 /nfs/dbraw/zinc/79/49/02/582794902.db2.gz KXJPWKOVPMOQTJ-UHFFFAOYSA-N 0 3 193.290 1.389 20 30 ADEDHN C#CCN(C)[C@H](C)CCC#N 839579421 582795086 /nfs/dbraw/zinc/79/50/86/582795086.db2.gz TXNINMMCNFRWIC-SECBINFHSA-N 0 3 150.225 1.244 20 30 ADEDHN C#CCN(C)[C@@H](C)CCC#N 839579440 582795098 /nfs/dbraw/zinc/79/50/98/582795098.db2.gz TXNINMMCNFRWIC-VIFPVBQESA-N 0 3 150.225 1.244 20 30 ADEDHN C#CC(C)(C)N(C)CCC1(O)CCC1 839581103 582795128 /nfs/dbraw/zinc/79/51/28/582795128.db2.gz NMQXNPQQQFAFMV-UHFFFAOYSA-N 0 3 195.306 1.635 20 30 ADEDHN C#CCN[C@@H](C)C1(OC)CCC1 839656739 582795496 /nfs/dbraw/zinc/79/54/96/582795496.db2.gz WXCVLNWBHTVWRT-VIFPVBQESA-N 0 3 167.252 1.167 20 30 ADEDHN C#CC(C)(C)N(C)CC[C@H](C)O 839581778 582795523 /nfs/dbraw/zinc/79/55/23/582795523.db2.gz WEROGDSZZJDROA-VIFPVBQESA-N 0 3 169.268 1.101 20 30 ADEDHN C=C(Cl)CN[C@@H]1CCO[C@H]1CC 839619660 582795590 /nfs/dbraw/zinc/79/55/90/582795590.db2.gz SPHHUMAVWYCWIO-BDAKNGLRSA-N 0 3 189.686 1.896 20 30 ADEDHN C#CC(C)(C)N(C)CC[C@@H](C)O 839581777 582795788 /nfs/dbraw/zinc/79/57/88/582795788.db2.gz WEROGDSZZJDROA-SECBINFHSA-N 0 3 169.268 1.101 20 30 ADEDHN C#CCN[C@H](C)C1(OC)CCC1 839656738 582795808 /nfs/dbraw/zinc/79/58/08/582795808.db2.gz WXCVLNWBHTVWRT-SECBINFHSA-N 0 3 167.252 1.167 20 30 ADEDHN C#C[C@@H](C)N(C)CCC1(O)CCC1 839583761 582795821 /nfs/dbraw/zinc/79/58/21/582795821.db2.gz NJMVKNXUNWLXRU-SNVBAGLBSA-N 0 3 181.279 1.245 20 30 ADEDHN C#CCN1CCSC2(CCC2)CC1 839625970 582795882 /nfs/dbraw/zinc/79/58/82/582795882.db2.gz ZDMUIJNAIZHWPJ-UHFFFAOYSA-N 0 3 195.331 1.981 20 30 ADEDHN C#C[C@H](C)N(C)CCC1(O)CCC1 839583760 582795892 /nfs/dbraw/zinc/79/58/92/582795892.db2.gz NJMVKNXUNWLXRU-JTQLQIEISA-N 0 3 181.279 1.245 20 30 ADEDHN C#CCN[C@@H](C)[C@@](C)(OC)C1CC1 839640150 582796604 /nfs/dbraw/zinc/79/66/04/582796604.db2.gz PWNGDJXPYJPLCE-GXSJLCMTSA-N 0 3 181.279 1.413 20 30 ADEDHN C#CCN[C@@H](C)[C@](C)(OC)C1CC1 839640155 582796616 /nfs/dbraw/zinc/79/66/16/582796616.db2.gz PWNGDJXPYJPLCE-ONGXEEELSA-N 0 3 181.279 1.413 20 30 ADEDHN C#CCN[C@H](C)[C@@](C)(OC)C1CC1 839640154 582796708 /nfs/dbraw/zinc/79/67/08/582796708.db2.gz PWNGDJXPYJPLCE-MWLCHTKSSA-N 0 3 181.279 1.413 20 30 ADEDHN C#CCN[C@H](C)[C@](C)(OC)C1CC1 839640152 582797006 /nfs/dbraw/zinc/79/70/06/582797006.db2.gz PWNGDJXPYJPLCE-KOLCDFICSA-N 0 3 181.279 1.413 20 30 ADEDHN CON(C(=O)C(C)C#N)C1CCCC1 757640663 582797635 /nfs/dbraw/zinc/79/76/35/582797635.db2.gz SVZQFDBFGSBBAA-QMMMGPOBSA-N 0 3 196.250 1.479 20 30 ADEDHN CON(C(=O)C(C)C#N)C1CCCC1 757640659 582797895 /nfs/dbraw/zinc/79/78/95/582797895.db2.gz SVZQFDBFGSBBAA-MRVPVSSYSA-N 0 3 196.250 1.479 20 30 ADEDHN C#CCN1CCc2cccc(C)c2C1 759883616 582805396 /nfs/dbraw/zinc/80/53/96/582805396.db2.gz TUDLTKUYIGEZFX-UHFFFAOYSA-N 0 3 185.270 1.986 20 30 ADEDHN C#CCCN1CCC(OC(C)=O)CC1 760886555 582808031 /nfs/dbraw/zinc/80/80/31/582808031.db2.gz NQTHCHBJXBUGSG-UHFFFAOYSA-N 0 3 195.262 1.037 20 30 ADEDHN C#CCCN1CC[C@@H](OCC(C)C)C1 760847486 582808319 /nfs/dbraw/zinc/80/83/19/582808319.db2.gz NHXWFZFYNBITDD-GFCCVEGCSA-N 0 3 195.306 1.757 20 30 ADEDHN C#CCCN1CC[C@H](OCC(C)C)C1 760847487 582808416 /nfs/dbraw/zinc/80/84/16/582808416.db2.gz NHXWFZFYNBITDD-LBPRGKRZSA-N 0 3 195.306 1.757 20 30 ADEDHN C#CCC[N@@H+](C)Cc1ccccc1[O-] 760855636 582808606 /nfs/dbraw/zinc/80/86/06/582808606.db2.gz FXHICLHBTZRXDD-UHFFFAOYSA-N 0 3 189.258 1.847 20 30 ADEDHN C#CCC[N@H+](C)Cc1ccccc1[O-] 760855636 582808608 /nfs/dbraw/zinc/80/86/08/582808608.db2.gz FXHICLHBTZRXDD-UHFFFAOYSA-N 0 3 189.258 1.847 20 30 ADEDHN C=C(C)CN1CCN(C)[C@@H](C)C1 761078508 582808728 /nfs/dbraw/zinc/80/87/28/582808728.db2.gz BXHHJSULTLZWJS-JTQLQIEISA-N 0 3 168.284 1.198 20 30 ADEDHN C=C(C)CN1CCN(C)[C@H](C)C1 761078511 582809778 /nfs/dbraw/zinc/80/97/78/582809778.db2.gz BXHHJSULTLZWJS-SNVBAGLBSA-N 0 3 168.284 1.198 20 30 ADEDHN C#CCOCCN(C)CC(=C)C 761112868 582811625 /nfs/dbraw/zinc/81/16/25/582811625.db2.gz CPDFGJYJBCYQMT-UHFFFAOYSA-N 0 3 167.252 1.144 20 30 ADEDHN C#CCCN1CCN(CC(=C)C)CC1 762294895 582815533 /nfs/dbraw/zinc/81/55/33/582815533.db2.gz RBZYVHDANKNUSS-UHFFFAOYSA-N 0 3 192.306 1.203 20 30 ADEDHN C#CCCN1CCN(CCCC)CC1 762294835 582815553 /nfs/dbraw/zinc/81/55/53/582815553.db2.gz PMVFZCBBFKFJDA-UHFFFAOYSA-N 0 3 194.322 1.427 20 30 ADEDHN C=CCN(CC#CCOC)C(C)C 762915659 582816866 /nfs/dbraw/zinc/81/68/66/582816866.db2.gz BYAYVGIREXXHBR-UHFFFAOYSA-N 0 3 181.279 1.533 20 30 ADEDHN C=C[C@@H](C)NC(=O)C1(N(C)C)CCC1 763074580 582817179 /nfs/dbraw/zinc/81/71/79/582817179.db2.gz OUSOKNRHNUOLKK-SECBINFHSA-N 0 3 196.294 1.161 20 30 ADEDHN C=C[C@H](C)NC(=O)C1(N(C)C)CCC1 763074582 582817576 /nfs/dbraw/zinc/81/75/76/582817576.db2.gz OUSOKNRHNUOLKK-VIFPVBQESA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCOCCN(C)CCCF 887142778 582818794 /nfs/dbraw/zinc/81/87/94/582818794.db2.gz ZQCQUMAAYMQDIN-UHFFFAOYSA-N 0 3 175.247 1.480 20 30 ADEDHN C=C(CN(C)C)C(=O)NC(CC)CC 763899586 582820090 /nfs/dbraw/zinc/82/00/90/582820090.db2.gz GJVHXLXNENAHHI-UHFFFAOYSA-N 0 3 198.310 1.409 20 30 ADEDHN C=C(CN(C)C)C(=O)NC1CCCC1 763904262 582820208 /nfs/dbraw/zinc/82/02/08/582820208.db2.gz VDQPTIHZIFXPMA-UHFFFAOYSA-N 0 3 196.294 1.163 20 30 ADEDHN C=C(CN(C)C)C(=O)NCCC(C)C 763898566 582820281 /nfs/dbraw/zinc/82/02/81/582820281.db2.gz DEWAIMHTJXJHOC-UHFFFAOYSA-N 0 3 198.310 1.267 20 30 ADEDHN C=C(CN(C)C)C(=O)NCCCCC 763876593 582820334 /nfs/dbraw/zinc/82/03/34/582820334.db2.gz VJPWENLYLDCMJJ-UHFFFAOYSA-N 0 3 198.310 1.411 20 30 ADEDHN C=C(CN(C)C)C(=O)N[C@@H](C)C1CC1 764130666 582820874 /nfs/dbraw/zinc/82/08/74/582820874.db2.gz XYFCCPYGTTYLPB-VIFPVBQESA-N 0 3 196.294 1.019 20 30 ADEDHN C#CCN(CCOCC1CC1)C1CC1 763956628 582820962 /nfs/dbraw/zinc/82/09/62/582820962.db2.gz SLXGYPVULPVQDT-UHFFFAOYSA-N 0 3 193.290 1.511 20 30 ADEDHN C#CCN(C[C@H]1CCCCO1)C1CC1 763950798 582821029 /nfs/dbraw/zinc/82/10/29/582821029.db2.gz YMGHKFSRQXIIIP-GFCCVEGCSA-N 0 3 193.290 1.653 20 30 ADEDHN C#CCN(CCCCCCO)C1CC1 763950133 582821036 /nfs/dbraw/zinc/82/10/36/582821036.db2.gz KBBCLXWRPYPZSL-UHFFFAOYSA-N 0 3 195.306 1.637 20 30 ADEDHN C#CCN(CCOC(C)(C)C)C1CC1 763949494 582821261 /nfs/dbraw/zinc/82/12/61/582821261.db2.gz MHELNIJQKVMSMF-UHFFFAOYSA-N 0 3 195.306 1.899 20 30 ADEDHN C#CCN(C[C@@H](O)CCC=C)C1CC1 763951265 582821397 /nfs/dbraw/zinc/82/13/97/582821397.db2.gz SYMAQGMWNYWFAR-LBPRGKRZSA-N 0 3 193.290 1.411 20 30 ADEDHN C#CCN(C[C@H](O)CCC=C)C1CC1 763951264 582821434 /nfs/dbraw/zinc/82/14/34/582821434.db2.gz SYMAQGMWNYWFAR-GFCCVEGCSA-N 0 3 193.290 1.411 20 30 ADEDHN C=C(CN(C)C)C(=O)NC(C)(C)CC 764103750 582821623 /nfs/dbraw/zinc/82/16/23/582821623.db2.gz WWYXWJXNKDZACC-UHFFFAOYSA-N 0 3 198.310 1.409 20 30 ADEDHN C=C(CN(C)C)C(=O)N[C@H](C)C1CC1 764130665 582821629 /nfs/dbraw/zinc/82/16/29/582821629.db2.gz XYFCCPYGTTYLPB-SECBINFHSA-N 0 3 196.294 1.019 20 30 ADEDHN C#CCN(CCCCCOC)C1CC1 763950205 582821663 /nfs/dbraw/zinc/82/16/63/582821663.db2.gz LSMAISKZMPLOKW-UHFFFAOYSA-N 0 3 195.306 1.901 20 30 ADEDHN C#CCN(C[C@@H]1CCCCO1)C1CC1 763950803 582821753 /nfs/dbraw/zinc/82/17/53/582821753.db2.gz YMGHKFSRQXIIIP-LBPRGKRZSA-N 0 3 193.290 1.653 20 30 ADEDHN C=C(CN(C)C)C(=O)N(C)CC(C)C 764457514 582823322 /nfs/dbraw/zinc/82/33/22/582823322.db2.gz OGWZIXPGPRBAJS-UHFFFAOYSA-N 0 3 198.310 1.219 20 30 ADEDHN C#CCN(CC1=CCCOC1)C1CC1 764684258 582823848 /nfs/dbraw/zinc/82/38/48/582823848.db2.gz VKBDEOSYTXJWAC-UHFFFAOYSA-N 0 3 191.274 1.431 20 30 ADEDHN C#CCN(CC)CCC#CC 764975425 582824889 /nfs/dbraw/zinc/82/48/89/582824889.db2.gz PCZQDTYFIHHAFR-UHFFFAOYSA-N 0 3 149.237 1.355 20 30 ADEDHN C[C@@H]1CC(C)(C)CC1=Nn1cnnc1 765992410 582826576 /nfs/dbraw/zinc/82/65/76/582826576.db2.gz KLJPIAFGBHFERC-MRVPVSSYSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@H]1CC(C)(C)CC1=Nn1cnnc1 765992436 582826788 /nfs/dbraw/zinc/82/67/88/582826788.db2.gz KLJPIAFGBHFERC-QMMMGPOBSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@@H]1CCC(=Nn2cnnc2)C[C@H]1C 767352359 582830534 /nfs/dbraw/zinc/83/05/34/582830534.db2.gz RKGLCCUJLYWBCJ-RKDXNWHRSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@H]1CCC(=Nn2cnnc2)C[C@@H]1C 767352358 582831023 /nfs/dbraw/zinc/83/10/23/582831023.db2.gz RKGLCCUJLYWBCJ-IUCAKERBSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@H]1CCC(=Nn2cnnc2)C[C@H]1C 767352357 582831042 /nfs/dbraw/zinc/83/10/42/582831042.db2.gz RKGLCCUJLYWBCJ-DTWKUNHWSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@H]1CC(=Nn2cnnc2)CC[C@H]1C 767352352 582831314 /nfs/dbraw/zinc/83/13/14/582831314.db2.gz RKGLCCUJLYWBCJ-BDAKNGLRSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@H]1CCC[C@@H](C=Nn2cnnc2)C1 768351777 582834602 /nfs/dbraw/zinc/83/46/02/582834602.db2.gz KHJXHYMFARDBLM-VHSXEESVSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@@H]1CCC[C@H](C=Nn2cnnc2)C1 768351778 582834817 /nfs/dbraw/zinc/83/48/17/582834817.db2.gz KHJXHYMFARDBLM-ZJUUUORDSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@H]1CCC[C@H](C=Nn2cnnc2)C1 768351776 582835027 /nfs/dbraw/zinc/83/50/27/582835027.db2.gz KHJXHYMFARDBLM-UWVGGRQHSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@@H]1CCC[C@@H](C=Nn2cnnc2)C1 768351774 582835250 /nfs/dbraw/zinc/83/52/50/582835250.db2.gz KHJXHYMFARDBLM-NXEZZACHSA-N 0 3 192.266 1.938 20 30 ADEDHN CC[C@@H]1C[C@@H](C)CCC1N=NC(=N)N 769570745 582839824 /nfs/dbraw/zinc/83/98/24/582839824.db2.gz VYOUMSQBVMPERE-JGVFFNPUSA-N 0 3 196.298 1.672 20 30 ADEDHN CC[C@H]1C[C@H](C)CCC1N=NC(=N)N 769570746 582839889 /nfs/dbraw/zinc/83/98/89/582839889.db2.gz VYOUMSQBVMPERE-SFYZADRCSA-N 0 3 196.298 1.672 20 30 ADEDHN CC[C@H]1C[C@@H](C)CCC1N=NC(=N)N 769570747 582840103 /nfs/dbraw/zinc/84/01/03/582840103.db2.gz VYOUMSQBVMPERE-YUMQZZPRSA-N 0 3 196.298 1.672 20 30 ADEDHN CC[C@@H]1C[C@H](C)CCC1N=NC(=N)N 769570730 582840106 /nfs/dbraw/zinc/84/01/06/582840106.db2.gz VYOUMSQBVMPERE-HTQZYQBOSA-N 0 3 196.298 1.672 20 30 ADEDHN C#C[C@H](C)N(C)CCC(=O)OC(C)C 769961059 582841574 /nfs/dbraw/zinc/84/15/74/582841574.db2.gz OFDPLHXNWOALRT-JTQLQIEISA-N 0 3 197.278 1.282 20 30 ADEDHN C#C[C@@H](C)N(C)CCC(=O)OC(C)C 769961061 582841640 /nfs/dbraw/zinc/84/16/40/582841640.db2.gz OFDPLHXNWOALRT-SNVBAGLBSA-N 0 3 197.278 1.282 20 30 ADEDHN C=CCCCC(=O)N[C@@H](C)CN(C)C 805427761 582844877 /nfs/dbraw/zinc/84/48/77/582844877.db2.gz MMTMUXXBVQLPMB-JTQLQIEISA-N 0 3 198.310 1.409 20 30 ADEDHN C#CCN1CCCO[C@@H](CC)C1 300760771 582845168 /nfs/dbraw/zinc/84/51/68/582845168.db2.gz MEKBTRVGYFEQMR-JTQLQIEISA-N 0 3 167.252 1.121 20 30 ADEDHN C#CCN1CCCO[C@H](CC)C1 300760772 582845211 /nfs/dbraw/zinc/84/52/11/582845211.db2.gz MEKBTRVGYFEQMR-SNVBAGLBSA-N 0 3 167.252 1.121 20 30 ADEDHN C=CCCC(=O)OCCN(CC)CC 772077005 582849023 /nfs/dbraw/zinc/84/90/23/582849023.db2.gz VTJHINFGBGKLQC-UHFFFAOYSA-N 0 3 199.294 1.838 20 30 ADEDHN C=CCNC(=O)[C@H]1CCCN1C(C)C 772755548 582850803 /nfs/dbraw/zinc/85/08/03/582850803.db2.gz YTICCFZIBCUXLI-SNVBAGLBSA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCNC(=O)[C@@H]1CCCN1C(C)C 772755545 582851282 /nfs/dbraw/zinc/85/12/82/582851282.db2.gz YTICCFZIBCUXLI-JTQLQIEISA-N 0 3 196.294 1.161 20 30 ADEDHN C#CCN(CC#CC)C(C)C 772794039 582851758 /nfs/dbraw/zinc/85/17/58/582851758.db2.gz YVYJUGOMQOVGBE-UHFFFAOYSA-N 0 3 149.237 1.353 20 30 ADEDHN C#CCCCN1CCc2n[nH]cc2C1 773507318 582854582 /nfs/dbraw/zinc/85/45/82/582854582.db2.gz RFWIMFOSVOQMTJ-UHFFFAOYSA-N 0 3 189.262 1.181 20 30 ADEDHN C=C(C)CN(C)C(=O)C(=C)CN(C)C 774091581 582857511 /nfs/dbraw/zinc/85/75/11/582857511.db2.gz IUPOYPDVKKDMMB-UHFFFAOYSA-N 0 3 196.294 1.139 20 30 ADEDHN C#CCN(C[C@@H]1CCC=CO1)C1CC1 775068411 582860981 /nfs/dbraw/zinc/86/09/81/582860981.db2.gz OHPCFMLBDYINDG-LBPRGKRZSA-N 0 3 191.274 1.777 20 30 ADEDHN C#C[C@H](C)[N@H+](C)Cc1ccccc1[O-] 775182533 582860998 /nfs/dbraw/zinc/86/09/98/582860998.db2.gz BLBWQBCHTKXDQV-JTQLQIEISA-N 0 3 189.258 1.846 20 30 ADEDHN C#C[C@H](C)[N@@H+](C)Cc1ccccc1[O-] 775182533 582860999 /nfs/dbraw/zinc/86/09/99/582860999.db2.gz BLBWQBCHTKXDQV-JTQLQIEISA-N 0 3 189.258 1.846 20 30 ADEDHN C#C[C@@H](C)[N@H+](C)Cc1ccccc1[O-] 775182534 582861055 /nfs/dbraw/zinc/86/10/55/582861055.db2.gz BLBWQBCHTKXDQV-SNVBAGLBSA-N 0 3 189.258 1.846 20 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/nfs/dbraw/zinc/93/75/21/582937521.db2.gz KRKNDKOCYGGSAJ-NSHDSACASA-N 0 3 194.278 1.567 20 30 ADEDHN CC1=CCCN(CCO[C@H](C)C#N)C1 801953829 582937537 /nfs/dbraw/zinc/93/75/37/582937537.db2.gz WQQROJPDIGICHA-LLVKDONJSA-N 0 3 194.278 1.567 20 30 ADEDHN C=CCN(C)CCO[C@H](C)C#N 801944355 582937602 /nfs/dbraw/zinc/93/76/02/582937602.db2.gz UFGKGUAUZHIHNN-SECBINFHSA-N 0 3 168.240 1.033 20 30 ADEDHN C#CCN(CC)C[C@@H](O)C(C)(C)C 808733609 582958892 /nfs/dbraw/zinc/95/88/92/582958892.db2.gz WGBOXUQHXQDYHS-SNVBAGLBSA-N 0 3 183.295 1.349 20 30 ADEDHN C#CCN(CC)C[C@H](O)C(C)(C)C 808733608 582959446 /nfs/dbraw/zinc/95/94/46/582959446.db2.gz WGBOXUQHXQDYHS-JTQLQIEISA-N 0 3 183.295 1.349 20 30 ADEDHN C#CC(C)(C)N(C)C[C@@H](O)C(C)(C)C 808754346 582959736 /nfs/dbraw/zinc/95/97/36/582959736.db2.gz JIBDPGZIUXSNFD-SNVBAGLBSA-N 0 3 197.322 1.737 20 30 ADEDHN C#CC(C)(C)N(C)C[C@H](O)C(C)(C)C 808754345 582959796 /nfs/dbraw/zinc/95/97/96/582959796.db2.gz JIBDPGZIUXSNFD-JTQLQIEISA-N 0 3 197.322 1.737 20 30 ADEDHN C#CCN(C[C@H](O)C(C)(C)C)C1CC1 808747111 582959819 /nfs/dbraw/zinc/95/98/19/582959819.db2.gz ANXSDJRILFXOMA-NSHDSACASA-N 0 3 195.306 1.491 20 30 ADEDHN C#CCN(C[C@@H](O)C(C)(C)C)C1CC1 808747110 582960162 /nfs/dbraw/zinc/96/01/62/582960162.db2.gz ANXSDJRILFXOMA-LLVKDONJSA-N 0 3 195.306 1.491 20 30 ADEDHN CN(CC1CCCC1)C[C@H](O)CC#N 809573681 582960659 /nfs/dbraw/zinc/96/06/59/582960659.db2.gz VARNLVFQLGXYSI-LLVKDONJSA-N 0 3 196.294 1.383 20 30 ADEDHN C[C@@H](N(C)C[C@H](O)CC#N)C1(C)CC1 809576488 582960848 /nfs/dbraw/zinc/96/08/48/582960848.db2.gz AWBHCXGSECRKTK-NXEZZACHSA-N 0 3 196.294 1.381 20 30 ADEDHN CC[C@@H]1CCCN(C[C@H](O)CC#N)C1 809571463 582960851 /nfs/dbraw/zinc/96/08/51/582960851.db2.gz SKIXSVXOUPWGKG-GHMZBOCLSA-N 0 3 196.294 1.383 20 30 ADEDHN C[C@H](N(C)C[C@H](O)CC#N)C1(C)CC1 809576489 582960860 /nfs/dbraw/zinc/96/08/60/582960860.db2.gz AWBHCXGSECRKTK-VHSXEESVSA-N 0 3 196.294 1.381 20 30 ADEDHN CC[C@H]1CCCN(C[C@H](O)CC#N)C1 809571464 582961516 /nfs/dbraw/zinc/96/15/16/582961516.db2.gz SKIXSVXOUPWGKG-WDEREUQCSA-N 0 3 196.294 1.383 20 30 ADEDHN C#CCON=C1CN(C(C)C)C[C@@H]1C 812236532 582969567 /nfs/dbraw/zinc/96/95/67/582969567.db2.gz QKDYAIPVFBQHAB-JTQLQIEISA-N 0 3 194.278 1.352 20 30 ADEDHN C#CCON=C1CN(C(C)C)C[C@H]1C 812236533 582969184 /nfs/dbraw/zinc/96/91/84/582969184.db2.gz QKDYAIPVFBQHAB-SNVBAGLBSA-N 0 3 194.278 1.352 20 30 ADEDHN C1CC(ON=C2CN3CCC2CC3)C1 812236683 582969379 /nfs/dbraw/zinc/96/93/79/582969379.db2.gz RXHBEVHFMNXCCW-UHFFFAOYSA-N 0 3 194.278 1.637 20 30 ADEDHN C[C@@H]1CC(=NOCC2CC2)CCN1C 814243665 582977047 /nfs/dbraw/zinc/97/70/47/582977047.db2.gz IWBQLLUNBDMAAC-SECBINFHSA-N 0 3 196.294 1.883 20 30 ADEDHN C[C@H]1CC(=NOCC2CC2)CCN1C 814243666 582977354 /nfs/dbraw/zinc/97/73/54/582977354.db2.gz IWBQLLUNBDMAAC-VIFPVBQESA-N 0 3 196.294 1.883 20 30 ADEDHN c1nncn1N=C1CC[C@H]1C1CCC1 814682216 582979289 /nfs/dbraw/zinc/97/92/89/582979289.db2.gz GJSQTHOHKQCNAK-VIFPVBQESA-N 0 3 190.250 1.692 20 30 ADEDHN c1nncn1N=C1CC[C@@H]1C1CCC1 814682213 582979303 /nfs/dbraw/zinc/97/93/03/582979303.db2.gz GJSQTHOHKQCNAK-SECBINFHSA-N 0 3 190.250 1.692 20 30 ADEDHN CO[C@@H]1CCN([C@@H]2CC[C@@H](C#N)C2)C1 815058333 582982222 /nfs/dbraw/zinc/98/22/22/582982222.db2.gz YHZOTSQCAAKBJC-GMTAPVOTSA-N 0 3 194.278 1.399 20 30 ADEDHN C=CCOCCN1CCOC[C@@H](C)C1 815076198 582982382 /nfs/dbraw/zinc/98/23/82/582982382.db2.gz YPFCESXGQFDSOC-NSHDSACASA-N 0 3 199.294 1.157 20 30 ADEDHN CO[C@@H]1CCN([C@H]2CC[C@@H](C#N)C2)C1 815058335 582982388 /nfs/dbraw/zinc/98/23/88/582982388.db2.gz YHZOTSQCAAKBJC-OUAUKWLOSA-N 0 3 194.278 1.399 20 30 ADEDHN C=CCOCCN1CCOCC[C@@H]1C 815085317 582982588 /nfs/dbraw/zinc/98/25/88/582982588.db2.gz RXJGZEJNWHCPEG-NSHDSACASA-N 0 3 199.294 1.300 20 30 ADEDHN CO[C@@H]1CCN([C@H]2CC[C@H](C#N)C2)C1 815058332 582982702 /nfs/dbraw/zinc/98/27/02/582982702.db2.gz YHZOTSQCAAKBJC-GARJFASQSA-N 0 3 194.278 1.399 20 30 ADEDHN C=CCOCCN1CCOC[C@H](C)C1 815076197 582982754 /nfs/dbraw/zinc/98/27/54/582982754.db2.gz YPFCESXGQFDSOC-LLVKDONJSA-N 0 3 199.294 1.157 20 30 ADEDHN C=CCOCCN1CCOCC[C@H]1C 815085316 582982779 /nfs/dbraw/zinc/98/27/79/582982779.db2.gz RXJGZEJNWHCPEG-LLVKDONJSA-N 0 3 199.294 1.300 20 30 ADEDHN C#CCN(CC)CCC1(OC)CCC1 815058856 582983011 /nfs/dbraw/zinc/98/30/11/582983011.db2.gz WSNQYGVDEYXFIW-UHFFFAOYSA-N 0 3 195.306 1.901 20 30 ADEDHN C#CCN(CCOCCC#N)C1CC1 815092880 582983092 /nfs/dbraw/zinc/98/30/92/582983092.db2.gz UFRPMFFFCURMDN-UHFFFAOYSA-N 0 3 192.262 1.014 20 30 ADEDHN CO[C@@H]1CCN([C@@H]2CC[C@H](C#N)C2)C1 815058334 582983198 /nfs/dbraw/zinc/98/31/98/582983198.db2.gz YHZOTSQCAAKBJC-HBNTYKKESA-N 0 3 194.278 1.399 20 30 ADEDHN C#C[C@@H](C)N(C)CCC1(OC)CCC1 815103368 582983333 /nfs/dbraw/zinc/98/33/33/582983333.db2.gz SLCYRGJLNGBTBG-LLVKDONJSA-N 0 3 195.306 1.899 20 30 ADEDHN C#C[C@H](C)N(C)CCC1(OC)CCC1 815103369 582983342 /nfs/dbraw/zinc/98/33/42/582983342.db2.gz SLCYRGJLNGBTBG-NSHDSACASA-N 0 3 195.306 1.899 20 30 ADEDHN C#CC(C)(C)N(C)CCOCCC#N 815103478 582983354 /nfs/dbraw/zinc/98/33/54/582983354.db2.gz SOGOGSASLRNWIW-UHFFFAOYSA-N 0 3 194.278 1.260 20 30 ADEDHN CC#CCN(C)CCC1OCCCO1 815284893 582983844 /nfs/dbraw/zinc/98/38/44/582983844.db2.gz ZWFIHCHLWBDAJL-UHFFFAOYSA-N 0 3 197.278 1.095 20 30 ADEDHN C#CCN1CCC[C@H](CCO)CC1 817297973 582994230 /nfs/dbraw/zinc/99/42/30/582994230.db2.gz CTEOXQHNLFITCU-NSHDSACASA-N 0 3 181.279 1.104 20 30 ADEDHN C#CCN1CCC[C@@H](CCO)CC1 817297972 582994280 /nfs/dbraw/zinc/99/42/80/582994280.db2.gz CTEOXQHNLFITCU-LLVKDONJSA-N 0 3 181.279 1.104 20 30 ADEDHN C#Cc1cccc(CNC[C@@H](C)O)c1 819356151 583012215 /nfs/dbraw/zinc/01/22/15/583012215.db2.gz ASKJOPBYCPUYMP-SNVBAGLBSA-N 0 3 189.258 1.138 20 30 ADEDHN C#Cc1cccc(CNC[C@H](C)O)c1 819356147 583012347 /nfs/dbraw/zinc/01/23/47/583012347.db2.gz ASKJOPBYCPUYMP-JTQLQIEISA-N 0 3 189.258 1.138 20 30 ADEDHN C#CCN1CC[C@@H](c2ccncc2)C1 821270767 583027954 /nfs/dbraw/zinc/02/79/54/583027954.db2.gz OIVHRYSKSSZEEB-GFCCVEGCSA-N 0 3 186.258 1.504 20 30 ADEDHN C#CCN1CC[C@H](c2ccncc2)C1 821270784 583028209 /nfs/dbraw/zinc/02/82/09/583028209.db2.gz OIVHRYSKSSZEEB-LBPRGKRZSA-N 0 3 186.258 1.504 20 30 ADEDHN C=C(C)CN(C)C(=O)CN1CCCC1 821762159 583032264 /nfs/dbraw/zinc/03/22/64/583032264.db2.gz ZDKPFSHAANPWGO-UHFFFAOYSA-N 0 3 196.294 1.117 20 30 ADEDHN C=CCCN(C)C(=O)CN1CCCC1 822325124 583034918 /nfs/dbraw/zinc/03/49/18/583034918.db2.gz VNOIGGWIMZRJMC-UHFFFAOYSA-N 0 3 196.294 1.117 20 30 ADEDHN C#CCCN1CCN(C)C[C@H]1CC 823194775 583039577 /nfs/dbraw/zinc/03/95/77/583039577.db2.gz KDLXFUFEWCYDQV-LLVKDONJSA-N 0 3 180.295 1.036 20 30 ADEDHN C#CCN(CC)C[C@@H](OC)C1CC1 822669031 583037074 /nfs/dbraw/zinc/03/70/74/583037074.db2.gz QVDKAPIXGHSFAJ-LLVKDONJSA-N 0 3 181.279 1.367 20 30 ADEDHN C#CCN(CC)C[C@H](OC)C1CC1 822669036 583037165 /nfs/dbraw/zinc/03/71/65/583037165.db2.gz QVDKAPIXGHSFAJ-NSHDSACASA-N 0 3 181.279 1.367 20 30 ADEDHN C#CCN(C[C@H](OC)C1CC1)C1CC1 822857610 583038058 /nfs/dbraw/zinc/03/80/58/583038058.db2.gz XXKOPADSSGDWLB-LBPRGKRZSA-N 0 3 193.290 1.509 20 30 ADEDHN C#CCN(C[C@@H](OC)C1CC1)C1CC1 822857608 583038134 /nfs/dbraw/zinc/03/81/34/583038134.db2.gz XXKOPADSSGDWLB-GFCCVEGCSA-N 0 3 193.290 1.509 20 30 ADEDHN C#C[C@H](C)N(C)C[C@@H](OC)C1CC1 822976986 583038614 /nfs/dbraw/zinc/03/86/14/583038614.db2.gz MVEAMUBQCVVLDK-GXSJLCMTSA-N 0 3 181.279 1.365 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@@H](OC)C1CC1 822976989 583038731 /nfs/dbraw/zinc/03/87/31/583038731.db2.gz MVEAMUBQCVVLDK-MWLCHTKSSA-N 0 3 181.279 1.365 20 30 ADEDHN C#C[C@H](C)N(C)C[C@H](OC)C1CC1 822976991 583038817 /nfs/dbraw/zinc/03/88/17/583038817.db2.gz MVEAMUBQCVVLDK-ONGXEEELSA-N 0 3 181.279 1.365 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@H](OC)C1CC1 822976988 583038926 /nfs/dbraw/zinc/03/89/26/583038926.db2.gz MVEAMUBQCVVLDK-KOLCDFICSA-N 0 3 181.279 1.365 20 30 ADEDHN C#CCCN1CCN(C)C[C@@H]1CC 823194783 583039525 /nfs/dbraw/zinc/03/95/25/583039525.db2.gz KDLXFUFEWCYDQV-NSHDSACASA-N 0 3 180.295 1.036 20 30 ADEDHN C#CCCCNCc1ccncc1F 823949838 583042440 /nfs/dbraw/zinc/04/24/40/583042440.db2.gz WMNDEVHDJJOEPR-UHFFFAOYSA-N 0 3 192.237 1.724 20 30 ADEDHN C=CCCCCN(CC)CC(=O)NC 827473541 583054178 /nfs/dbraw/zinc/05/41/78/583054178.db2.gz UPXXWLGKNCCFSY-UHFFFAOYSA-N 0 3 198.310 1.411 20 30 ADEDHN C=CCN(C[C@@H]1COCCO1)C(C)C 827438261 583054655 /nfs/dbraw/zinc/05/46/55/583054655.db2.gz NGUROENNLCHDIY-LLVKDONJSA-N 0 3 199.294 1.298 20 30 ADEDHN C=CCN(C[C@H]1COCCO1)C(C)C 827438262 583054711 /nfs/dbraw/zinc/05/47/11/583054711.db2.gz NGUROENNLCHDIY-NSHDSACASA-N 0 3 199.294 1.298 20 30 ADEDHN C=CCCCCN1CCCNC(=O)C1 827649584 583055253 /nfs/dbraw/zinc/05/52/53/583055253.db2.gz LOEQTBQNKCOXQP-UHFFFAOYSA-N 0 3 196.294 1.165 20 30 ADEDHN C=CCCCCN1CCN(C)[C@H](C)C1 828529912 583058929 /nfs/dbraw/zinc/05/89/29/583058929.db2.gz YQUULYOYQVNAQU-GFCCVEGCSA-N 0 3 196.338 1.979 20 30 ADEDHN C#CCN(C)CC1=CCCC1 828415451 583059091 /nfs/dbraw/zinc/05/90/91/583059091.db2.gz PLOKWDPUXGFBPE-UHFFFAOYSA-N 0 3 149.237 1.662 20 30 ADEDHN C#CCN(C)CCc1ccncc1C 828415596 583059204 /nfs/dbraw/zinc/05/92/04/583059204.db2.gz SQOWNJNGSZDZMY-UHFFFAOYSA-N 0 3 188.274 1.498 20 30 ADEDHN C=CCCCCN1CCN(C)[C@@H](C)C1 828529913 583059333 /nfs/dbraw/zinc/05/93/33/583059333.db2.gz YQUULYOYQVNAQU-LBPRGKRZSA-N 0 3 196.338 1.979 20 30 ADEDHN C#CCN(C[C@@H](O)CCC)C1CC1 828891717 583060583 /nfs/dbraw/zinc/06/05/83/583060583.db2.gz XWVOXVMBUAPORS-NSHDSACASA-N 0 3 181.279 1.245 20 30 ADEDHN C#CCN(C[C@H](O)CCC)C1CC1 828891716 583060888 /nfs/dbraw/zinc/06/08/88/583060888.db2.gz XWVOXVMBUAPORS-LLVKDONJSA-N 0 3 181.279 1.245 20 30 ADEDHN C#CCN(CCCC(=O)CC)C1CC1 828891787 583061371 /nfs/dbraw/zinc/06/13/71/583061371.db2.gz ZQTANALGXYAYOQ-UHFFFAOYSA-N 0 3 193.290 1.843 20 30 ADEDHN C#C[C@H](C)N(C)C[C@H](O)CCC 829283296 583061715 /nfs/dbraw/zinc/06/17/15/583061715.db2.gz NIZVYJRBFSDOMQ-VHSXEESVSA-N 0 3 169.268 1.101 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@@H](O)CCC 829283297 583061971 /nfs/dbraw/zinc/06/19/71/583061971.db2.gz NIZVYJRBFSDOMQ-ZJUUUORDSA-N 0 3 169.268 1.101 20 30 ADEDHN C#CCN(C)CCCCC=C 829159226 583062143 /nfs/dbraw/zinc/06/21/43/583062143.db2.gz NCJLKZMHASQIIC-UHFFFAOYSA-N 0 3 151.253 1.908 20 30 ADEDHN C#C[C@H](C)N(C)C[C@@H](O)CCC 829283295 583062164 /nfs/dbraw/zinc/06/21/64/583062164.db2.gz NIZVYJRBFSDOMQ-UWVGGRQHSA-N 0 3 169.268 1.101 20 30 ADEDHN C#CC(C)(C)N(C)C[C@@H](O)CCC 829244256 583062280 /nfs/dbraw/zinc/06/22/80/583062280.db2.gz UGHHKXXLRRWTKW-JTQLQIEISA-N 0 3 183.295 1.491 20 30 ADEDHN C#CC(C)(C)N(C)C[C@H](O)CCC 829244257 583062375 /nfs/dbraw/zinc/06/23/75/583062375.db2.gz UGHHKXXLRRWTKW-SNVBAGLBSA-N 0 3 183.295 1.491 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@H](O)CCC 829283294 583062411 /nfs/dbraw/zinc/06/24/11/583062411.db2.gz NIZVYJRBFSDOMQ-NXEZZACHSA-N 0 3 169.268 1.101 20 30 ADEDHN C#CCN1CC[C@@H](c2cccnc2)C1 829500909 583062694 /nfs/dbraw/zinc/06/26/94/583062694.db2.gz SWUSXFDNKNQMPQ-GFCCVEGCSA-N 0 3 186.258 1.504 20 30 ADEDHN C#CCN1CC[C@H](c2cccnc2)C1 829500911 583063182 /nfs/dbraw/zinc/06/31/82/583063182.db2.gz SWUSXFDNKNQMPQ-LBPRGKRZSA-N 0 3 186.258 1.504 20 30 ADEDHN C#CCCCN(C(C)C)C1COC1 830221067 583065562 /nfs/dbraw/zinc/06/55/62/583065562.db2.gz MEDXRBQITLYJSA-UHFFFAOYSA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCCN(C(C)C)C1COC1 830221673 583065605 /nfs/dbraw/zinc/06/56/05/583065605.db2.gz WKZPJPJDORJACU-UHFFFAOYSA-N 0 3 167.252 1.119 20 30 ADEDHN C#CCCN1CCOC[C@H]1C1CCC1 830213325 583066162 /nfs/dbraw/zinc/06/61/62/583066162.db2.gz BOQXCMPJRSNMBR-LBPRGKRZSA-N 0 3 193.290 1.511 20 30 ADEDHN C#CCCCN(C1CC1)C1COC1 830235435 583066250 /nfs/dbraw/zinc/06/62/50/583066250.db2.gz IVNWKSPPJBFVCF-UHFFFAOYSA-N 0 3 179.263 1.263 20 30 ADEDHN C#CCCN1CCOC[C@@H]1C1CCC1 830213324 583066474 /nfs/dbraw/zinc/06/64/74/583066474.db2.gz BOQXCMPJRSNMBR-GFCCVEGCSA-N 0 3 193.290 1.511 20 30 ADEDHN C#CCCN1C[C@@H](C)OC2(CCC2)C1 830734879 583069105 /nfs/dbraw/zinc/06/91/05/583069105.db2.gz NWCQFIJKWZAPME-LLVKDONJSA-N 0 3 193.290 1.653 20 30 ADEDHN C#CCCN1C[C@H](C)OC2(CCC2)C1 830734880 583069499 /nfs/dbraw/zinc/06/94/99/583069499.db2.gz NWCQFIJKWZAPME-NSHDSACASA-N 0 3 193.290 1.653 20 30 ADEDHN C#CCN1CC[C@H](OC)C(C)(C)C1 831538922 583074455 /nfs/dbraw/zinc/07/44/55/583074455.db2.gz JMGRAJLWGBCMLY-JTQLQIEISA-N 0 3 181.279 1.367 20 30 ADEDHN C#CCN1CC[C@@H](OC)C(C)(C)C1 831538923 583074797 /nfs/dbraw/zinc/07/47/97/583074797.db2.gz JMGRAJLWGBCMLY-SNVBAGLBSA-N 0 3 181.279 1.367 20 30 ADEDHN C=C[C@@H]1OCC[C@H]1NC/C=C\Cl 831679287 583075207 /nfs/dbraw/zinc/07/52/07/583075207.db2.gz SSBPGWBBABFANB-DEEBLQPQSA-N 0 3 187.670 1.672 20 30 ADEDHN C#CCN1CCSC[C@H]1C1CC1 831773182 583075272 /nfs/dbraw/zinc/07/52/72/583075272.db2.gz LINLDNWPOMMLPB-JTQLQIEISA-N 0 3 181.304 1.447 20 30 ADEDHN C#CCN1CCSC[C@@H]1C1CC1 831773184 583075462 /nfs/dbraw/zinc/07/54/62/583075462.db2.gz LINLDNWPOMMLPB-SNVBAGLBSA-N 0 3 181.304 1.447 20 30 ADEDHN C=C[C@@H]1OCC[C@H]1NC/C=C/Cl 831679288 583075494 /nfs/dbraw/zinc/07/54/94/583075494.db2.gz SSBPGWBBABFANB-ZHBVTVBMSA-N 0 3 187.670 1.672 20 30 ADEDHN C#CCN(C)[C@H](CO)CC(C)(C)C 832086477 583076852 /nfs/dbraw/zinc/07/68/52/583076852.db2.gz YIJFWZXREBCUAX-JTQLQIEISA-N 0 3 183.295 1.349 20 30 ADEDHN C#CCN(C)[C@@H](CO)CC(C)(C)C 832086496 583076565 /nfs/dbraw/zinc/07/65/65/583076565.db2.gz YIJFWZXREBCUAX-SNVBAGLBSA-N 0 3 183.295 1.349 20 30 ADEDHN C#CCN(C)[C@@H]1C[C@H](OC)C12CCC2 832204438 583076922 /nfs/dbraw/zinc/07/69/22/583076922.db2.gz LXWCJKHAOJVCND-MNOVXSKESA-N 0 3 193.290 1.509 20 30 ADEDHN C#CCN(C)[C@H]1C[C@H](OC)C12CCC2 832204439 583077113 /nfs/dbraw/zinc/07/71/13/583077113.db2.gz LXWCJKHAOJVCND-QWRGUYRKSA-N 0 3 193.290 1.509 20 30 ADEDHN C#CCN(C)[C@@H]1C[C@@H](OC)C12CCC2 832204437 583077150 /nfs/dbraw/zinc/07/71/50/583077150.db2.gz LXWCJKHAOJVCND-GHMZBOCLSA-N 0 3 193.290 1.509 20 30 ADEDHN C#CCN(C)[C@H]1C[C@@H](OC)C12CCC2 832204440 583077214 /nfs/dbraw/zinc/07/72/14/583077214.db2.gz LXWCJKHAOJVCND-WDEREUQCSA-N 0 3 193.290 1.509 20 30 ADEDHN C#CCN[C@@H]1CCCC[C@H]1OCC 832625002 583079239 /nfs/dbraw/zinc/07/92/39/583079239.db2.gz NGFQXQXLCPGEOC-GHMZBOCLSA-N 0 3 181.279 1.557 20 30 ADEDHN C=C(CN(C)C)C(=O)NC1(CC)CC1 833953051 583084322 /nfs/dbraw/zinc/08/43/22/583084322.db2.gz KSELOYDCPDOXOM-UHFFFAOYSA-N 0 3 196.294 1.163 20 30 ADEDHN C[C@H]1CC[C@@H](C)C(=Nn2cnnc2)C1 834912774 583087330 /nfs/dbraw/zinc/08/73/30/583087330.db2.gz RHGKNUXQQNFIAV-DTWKUNHWSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@H]1CC[C@@H](C)CC1=Nn1cnnc1 834912773 583087706 /nfs/dbraw/zinc/08/77/06/583087706.db2.gz RHGKNUXQQNFIAV-BDAKNGLRSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@H]1CC[C@H](C)C(=Nn2cnnc2)C1 834912775 583087727 /nfs/dbraw/zinc/08/77/27/583087727.db2.gz RHGKNUXQQNFIAV-IUCAKERBSA-N 0 3 192.266 1.938 20 30 ADEDHN C[C@@H]1CC[C@@H](C)C(=Nn2cnnc2)C1 834912776 583087794 /nfs/dbraw/zinc/08/77/94/583087794.db2.gz RHGKNUXQQNFIAV-RKDXNWHRSA-N 0 3 192.266 1.938 20 30 ADEDHN CC(N=NC(=N)N)[C@@H]1CCCC[C@@H]1C 834938147 583088028 /nfs/dbraw/zinc/08/80/28/583088028.db2.gz CEMHMGBDKNDIEX-IONNQARKSA-N 0 3 196.298 1.672 20 30 ADEDHN CC(N=NC(=N)N)[C@H]1CCCC[C@@H]1C 834938146 583088036 /nfs/dbraw/zinc/08/80/36/583088036.db2.gz CEMHMGBDKNDIEX-CBAPKCEASA-N 0 3 196.298 1.672 20 30 ADEDHN CC(N=NC(=N)N)[C@@H]1CCCC[C@H]1C 834938149 583088210 /nfs/dbraw/zinc/08/82/10/583088210.db2.gz CEMHMGBDKNDIEX-VXNVDRBHSA-N 0 3 196.298 1.672 20 30 ADEDHN CC(N=NC(=N)N)[C@H]1CCCC[C@H]1C 834938143 583088487 /nfs/dbraw/zinc/08/84/87/583088487.db2.gz CEMHMGBDKNDIEX-APPZFPTMSA-N 0 3 196.298 1.672 20 30 ADEDHN CC(C)ON=C1CN2CCC1CC2 835000797 583090718 /nfs/dbraw/zinc/09/07/18/583090718.db2.gz RFIRWRLDDZVTTG-UHFFFAOYSA-N 0 3 182.267 1.493 20 30 ADEDHN CC(C)ON=C1CCN(C)[C@H](C)C1 835000100 583091003 /nfs/dbraw/zinc/09/10/03/583091003.db2.gz KGAYSFZLWNAYNE-SECBINFHSA-N 0 3 184.283 1.882 20 30 ADEDHN CC(C)ON=C1CCN(C)[C@@H](C)C1 835000102 583091082 /nfs/dbraw/zinc/09/10/82/583091082.db2.gz KGAYSFZLWNAYNE-VIFPVBQESA-N 0 3 184.283 1.882 20 30 ADEDHN C=CCON=C1CN2CCC1CC2 835016696 583094267 /nfs/dbraw/zinc/09/42/67/583094267.db2.gz YBBIZGLHURMZJI-UHFFFAOYSA-N 0 3 180.251 1.271 20 30 ADEDHN C=C(C)CCNC(=O)C(=C)CN(C)C 836824699 583103764 /nfs/dbraw/zinc/10/37/64/583103764.db2.gz JFPQLQSAPIIMSR-UHFFFAOYSA-N 0 3 196.294 1.187 20 30 ADEDHN C=C(CC)CNC(=O)C(=C)CN(C)C 837099368 583106062 /nfs/dbraw/zinc/10/60/62/583106062.db2.gz QMBZJSBNXPCDAV-UHFFFAOYSA-N 0 3 196.294 1.187 20 30 ADEDHN C=C(CN(C)C)C(=O)N[C@H]1CC1(C)C 840502809 583110422 /nfs/dbraw/zinc/11/04/22/583110422.db2.gz BSYWBOLUGFMHQW-VIFPVBQESA-N 0 3 196.294 1.019 20 30 ADEDHN C=CCCN(C)Cc1ccc(C)nn1 840939493 583111445 /nfs/dbraw/zinc/11/14/45/583111445.db2.gz OBZDKNPJQDGIIS-UHFFFAOYSA-N 0 3 191.278 1.793 20 30 ADEDHN CCC(=Nn1cnnc1)[C@H]1C[C@@H]1C 841603541 583114629 /nfs/dbraw/zinc/11/46/29/583114629.db2.gz JUKQSODGHADUNQ-YUMQZZPRSA-N 0 3 178.239 1.548 20 30 ADEDHN CCC(=Nn1cnnc1)[C@H]1C[C@H]1C 841603540 583114934 /nfs/dbraw/zinc/11/49/34/583114934.db2.gz JUKQSODGHADUNQ-SFYZADRCSA-N 0 3 178.239 1.548 20 30 ADEDHN CCC(=Nn1cnnc1)[C@@H]1C[C@H]1C 841603537 583115250 /nfs/dbraw/zinc/11/52/50/583115250.db2.gz JUKQSODGHADUNQ-HTQZYQBOSA-N 0 3 178.239 1.548 20 30 ADEDHN CCC(=Nn1cnnc1)[C@@H]1CC1(C)C 841605502 583115312 /nfs/dbraw/zinc/11/53/12/583115312.db2.gz WGBGXYPTQTUMEG-QMMMGPOBSA-N 0 3 192.266 1.938 20 30 ADEDHN CCC(=Nn1cnnc1)[C@@H]1C[C@@H]1C 841603538 583115593 /nfs/dbraw/zinc/11/55/93/583115593.db2.gz JUKQSODGHADUNQ-JGVFFNPUSA-N 0 3 178.239 1.548 20 30 ADEDHN CCC(=Nn1cnnc1)[C@H]1CC1(C)C 841605501 583115610 /nfs/dbraw/zinc/11/56/10/583115610.db2.gz WGBGXYPTQTUMEG-MRVPVSSYSA-N 0 3 192.266 1.938 20 30 ADEDHN C#CCN(CC)C[C@@H](CC)OC 842152963 583121320 /nfs/dbraw/zinc/12/13/20/583121320.db2.gz ONMZFRJWFQKTLF-SNVBAGLBSA-N 0 3 169.268 1.367 20 30 ADEDHN C#CCN(CC)CCOCC1CCC1 842152960 583121476 /nfs/dbraw/zinc/12/14/76/583121476.db2.gz OHNKHDVCABMPDN-UHFFFAOYSA-N 0 3 195.306 1.758 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@@H](CC)OC 842158596 583121507 /nfs/dbraw/zinc/12/15/07/583121507.db2.gz YZLPIKOXESHJPA-NXEZZACHSA-N 0 3 169.268 1.365 20 30 ADEDHN C#C[C@H](C)N(C)CCOCC1CCC1 842158187 583121609 /nfs/dbraw/zinc/12/16/09/583121609.db2.gz XFVYGVIEKINYHE-NSHDSACASA-N 0 3 195.306 1.757 20 30 ADEDHN C#CCN(C)C[C@@H](CC(C)C)OC 842157334 583121623 /nfs/dbraw/zinc/12/16/23/583121623.db2.gz SCQXLOUYHKDBBS-LLVKDONJSA-N 0 3 183.295 1.613 20 30 ADEDHN C#CCN(C[C@@H](CC)OC)C1CC1 842158781 583121699 /nfs/dbraw/zinc/12/16/99/583121699.db2.gz WKSKHYYJZWLUTG-LLVKDONJSA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCN(C[C@H](CC)OC)C1CC1 842158796 583121737 /nfs/dbraw/zinc/12/17/37/583121737.db2.gz WKSKHYYJZWLUTG-NSHDSACASA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCN(C)C[C@H](CC(C)C)OC 842157335 583121918 /nfs/dbraw/zinc/12/19/18/583121918.db2.gz SCQXLOUYHKDBBS-NSHDSACASA-N 0 3 183.295 1.613 20 30 ADEDHN C#CCN(CC)C[C@H](CC)OC 842152962 583121940 /nfs/dbraw/zinc/12/19/40/583121940.db2.gz ONMZFRJWFQKTLF-JTQLQIEISA-N 0 3 169.268 1.367 20 30 ADEDHN C#C[C@@H](C)N(C)CCOCC1CCC1 842158180 583121948 /nfs/dbraw/zinc/12/19/48/583121948.db2.gz XFVYGVIEKINYHE-LLVKDONJSA-N 0 3 195.306 1.757 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@H](CC)OC 842158601 583121969 /nfs/dbraw/zinc/12/19/69/583121969.db2.gz YZLPIKOXESHJPA-ZJUUUORDSA-N 0 3 169.268 1.365 20 30 ADEDHN C#C[C@H](C)N(C)C[C@H](CC)OC 842158598 583122069 /nfs/dbraw/zinc/12/20/69/583122069.db2.gz YZLPIKOXESHJPA-UWVGGRQHSA-N 0 3 169.268 1.365 20 30 ADEDHN C#C[C@H](C)N(C)C[C@@H](CC)OC 842158599 583122076 /nfs/dbraw/zinc/12/20/76/583122076.db2.gz YZLPIKOXESHJPA-VHSXEESVSA-N 0 3 169.268 1.365 20 30 ADEDHN C#CCN1CCSC[C@H]1C1CCC1 842170554 583122281 /nfs/dbraw/zinc/12/22/81/583122281.db2.gz IQAZSEZPFNQGKN-NSHDSACASA-N 0 3 195.331 1.837 20 30 ADEDHN C#CCN1CCSC[C@@H]1C1CCC1 842170553 583122609 /nfs/dbraw/zinc/12/26/09/583122609.db2.gz IQAZSEZPFNQGKN-LLVKDONJSA-N 0 3 195.331 1.837 20 30 ADEDHN CCCON=C1CCN2CCC[C@@H]12 842554107 583126918 /nfs/dbraw/zinc/12/69/18/583126918.db2.gz NMJLNAPAEKXAAZ-JTQLQIEISA-N 0 3 182.267 1.637 20 30 ADEDHN CCCON=C1CCN2CCC[C@H]12 842554108 583126958 /nfs/dbraw/zinc/12/69/58/583126958.db2.gz NMJLNAPAEKXAAZ-SNVBAGLBSA-N 0 3 182.267 1.637 20 30 ADEDHN CCCON=C1CCN(C)[C@@H](C)C1 842556214 583127027 /nfs/dbraw/zinc/12/70/27/583127027.db2.gz IVTUIRKEHKVBGS-VIFPVBQESA-N 0 3 184.283 1.883 20 30 ADEDHN CCCON=C1CCN(C)[C@H](C)C1 842556213 583127037 /nfs/dbraw/zinc/12/70/37/583127037.db2.gz IVTUIRKEHKVBGS-SECBINFHSA-N 0 3 184.283 1.883 20 30 ADEDHN C=CCCc1noc(C(C)(C)CN)n1 843238474 583132014 /nfs/dbraw/zinc/13/20/14/583132014.db2.gz RTFOFSUAVZQTAP-UHFFFAOYSA-N 0 3 195.266 1.425 20 30 ADEDHN C=CCCc1noc(C2(CN)CC2)n1 843238255 583132073 /nfs/dbraw/zinc/13/20/73/583132073.db2.gz MEVUYWCAXODEFG-UHFFFAOYSA-N 0 3 193.250 1.179 20 30 ADEDHN C#CC1CCN(Cc2cn[nH]c2)CC1 843427025 583132612 /nfs/dbraw/zinc/13/26/12/583132612.db2.gz RKCZKRHNMZSJSD-UHFFFAOYSA-N 0 3 189.262 1.255 20 30 ADEDHN CCON(C(=O)C(C)C#N)C(C)C 844077627 583137762 /nfs/dbraw/zinc/13/77/62/583137762.db2.gz NROSFPSDVYPCNM-QMMMGPOBSA-N 0 3 184.239 1.335 20 30 ADEDHN CCON(C(=O)C(C)C#N)C(C)C 844077623 583137989 /nfs/dbraw/zinc/13/79/89/583137989.db2.gz NROSFPSDVYPCNM-MRVPVSSYSA-N 0 3 184.239 1.335 20 30 ADEDHN C=C(CN(C)C)C(=O)N(C)C(C)(C)C 844091077 583139211 /nfs/dbraw/zinc/13/92/11/583139211.db2.gz KXOZAFALOZRAIW-UHFFFAOYSA-N 0 3 198.310 1.361 20 30 ADEDHN C=CCCN1C[C@@H]2[C@H](C1)C2(F)F 844452979 583141751 /nfs/dbraw/zinc/14/17/51/583141751.db2.gz SNMHRROAVNWGKZ-OCAPTIKFSA-N 0 3 173.206 1.759 20 30 ADEDHN C=C(C)CON=C1CN2CCC1CC2 844617625 583144912 /nfs/dbraw/zinc/14/49/12/583144912.db2.gz PZPPFOGPOBLBQQ-UHFFFAOYSA-N 0 3 194.278 1.661 20 30 ADEDHN C=C[C@H](C)ON=C1CCN2CCC[C@H]12 844621660 583145961 /nfs/dbraw/zinc/14/59/61/583145961.db2.gz KQKQJDWUSHFBDD-GXSJLCMTSA-N 0 3 194.278 1.802 20 30 ADEDHN CC#CCNC(=N)Nc1ccccn1 849018907 583175794 /nfs/dbraw/zinc/17/57/94/583175794.db2.gz KQHBGABFKUEHMY-UHFFFAOYSA-N 0 3 188.234 1.041 20 30 ADEDHN CNC(=NOC1CCCCC1)NC 849214878 583180123 /nfs/dbraw/zinc/18/01/23/583180123.db2.gz ZNVBMYDAVQELAZ-UHFFFAOYSA-N 0 3 185.271 1.046 20 30 ADEDHN C=CCCNCc1ccc(F)nc1 850354495 583185491 /nfs/dbraw/zinc/18/54/91/583185491.db2.gz LBQXFBPENVKCBK-UHFFFAOYSA-N 0 3 180.226 1.886 20 30 ADEDHN C=CCCN[C@H](C)c1ncc[nH]1 850502713 583186327 /nfs/dbraw/zinc/18/63/27/583186327.db2.gz VMGVIHBZYGQREF-MRVPVSSYSA-N 0 3 165.240 1.636 20 30 ADEDHN C=CCCN[C@@H](C)c1cc(C)nn1C 850502066 583186335 /nfs/dbraw/zinc/18/63/35/583186335.db2.gz JLQRYURJJKTABH-JTQLQIEISA-N 0 3 193.294 1.955 20 30 ADEDHN C=CCCN[C@@H](C)c1ncc[nH]1 850502714 583186451 /nfs/dbraw/zinc/18/64/51/583186451.db2.gz VMGVIHBZYGQREF-QMMMGPOBSA-N 0 3 165.240 1.636 20 30 ADEDHN C=CCCN[C@H](C)c1cc(C)nn1C 850502067 583186598 /nfs/dbraw/zinc/18/65/98/583186598.db2.gz JLQRYURJJKTABH-SNVBAGLBSA-N 0 3 193.294 1.955 20 30 ADEDHN C=C(C)CN(CC)C[C@@H]1CCC(=O)O1 851720469 583189851 /nfs/dbraw/zinc/18/98/51/583189851.db2.gz KWTVARNIPXDBFH-JTQLQIEISA-N 0 3 197.278 1.590 20 30 ADEDHN C=C(C)CN(CC)C[C@H]1CCC(=O)O1 851720470 583189939 /nfs/dbraw/zinc/18/99/39/583189939.db2.gz KWTVARNIPXDBFH-SNVBAGLBSA-N 0 3 197.278 1.590 20 30 ADEDHN 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CJZZJEJACOIISF-SNVBAGLBSA-N 0 3 190.246 1.289 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@](C)(CC)OC 877480116 583393883 /nfs/dbraw/zinc/39/38/83/583393883.db2.gz KBLJSRISOVVBKF-MNOVXSKESA-N 0 3 183.295 1.755 20 30 ADEDHN C#C[C@H](C)NC[C@@H](CC(C)C)OC 877513817 583393891 /nfs/dbraw/zinc/39/38/91/583393891.db2.gz CXRCNTZIFDDYLO-WDEREUQCSA-N 0 3 183.295 1.659 20 30 ADEDHN C#C[C@H](C)N(C)C[C@@H](CCC)OC 877480426 583393899 /nfs/dbraw/zinc/39/38/99/583393899.db2.gz VIHXQGYTMMRNAV-WDEREUQCSA-N 0 3 183.295 1.755 20 30 ADEDHN C#C[C@H](C)N(C)C[C@@](C)(CC)OC 877480118 583393936 /nfs/dbraw/zinc/39/39/36/583393936.db2.gz KBLJSRISOVVBKF-WDEREUQCSA-N 0 3 183.295 1.755 20 30 ADEDHN C#C[C@H](C)[NH2+]Cc1ccc(C)cc1[O-] 877513847 583394078 /nfs/dbraw/zinc/39/40/78/583394078.db2.gz DRZRRTQRDJRJAJ-JTQLQIEISA-N 0 3 189.258 1.812 20 30 ADEDHN C#C[C@@H](C)NC[C@H](CC(C)C)OC 877513815 583394103 /nfs/dbraw/zinc/39/41/03/583394103.db2.gz CXRCNTZIFDDYLO-MNOVXSKESA-N 0 3 183.295 1.659 20 30 ADEDHN C#C[C@@H](C)N[C@H](C)Cc1cnccn1 877514066 583394111 /nfs/dbraw/zinc/39/41/11/583394111.db2.gz ISPGMUWZAPYJEK-NXEZZACHSA-N 0 3 189.262 1.019 20 30 ADEDHN C#C[C@H](C)N(C)C[C@H](CCC)OC 877480425 583394143 /nfs/dbraw/zinc/39/41/43/583394143.db2.gz VIHXQGYTMMRNAV-QWRGUYRKSA-N 0 3 183.295 1.755 20 30 ADEDHN C#C[C@@H](CC)NCc1ccc(=O)[nH]c1 877512826 583394199 /nfs/dbraw/zinc/39/41/99/583394199.db2.gz CJZZJEJACOIISF-JTQLQIEISA-N 0 3 190.246 1.289 20 30 ADEDHN C#C[C@H](C)N(C)Cc1ccc(=O)[nH]c1 877480390 583394221 /nfs/dbraw/zinc/39/42/21/583394221.db2.gz UGPOMSZOBMQSPH-VIFPVBQESA-N 0 3 190.246 1.241 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@@](C)(CC)OC 877480115 583394280 /nfs/dbraw/zinc/39/42/80/583394280.db2.gz KBLJSRISOVVBKF-GHMZBOCLSA-N 0 3 183.295 1.755 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@H](CCC)OC 877480424 583394356 /nfs/dbraw/zinc/39/43/56/583394356.db2.gz VIHXQGYTMMRNAV-MNOVXSKESA-N 0 3 183.295 1.755 20 30 ADEDHN C#C[C@@H](C)[NH2+]Cc1ccc(C)cc1[O-] 877513848 583394431 /nfs/dbraw/zinc/39/44/31/583394431.db2.gz DRZRRTQRDJRJAJ-SNVBAGLBSA-N 0 3 189.258 1.812 20 30 ADEDHN C#C[C@H](C)NC[C@H](CC(C)C)OC 877513816 583394477 /nfs/dbraw/zinc/39/44/77/583394477.db2.gz CXRCNTZIFDDYLO-QWRGUYRKSA-N 0 3 183.295 1.659 20 30 ADEDHN C#C[C@H](C)N(C)C[C@](C)(CC)OC 877480117 583394606 /nfs/dbraw/zinc/39/46/06/583394606.db2.gz KBLJSRISOVVBKF-QWRGUYRKSA-N 0 3 183.295 1.755 20 30 ADEDHN C#C[C@@H](C)N(C)Cc1ccc(=O)[nH]c1 877480389 583394753 /nfs/dbraw/zinc/39/47/53/583394753.db2.gz UGPOMSZOBMQSPH-SECBINFHSA-N 0 3 190.246 1.241 20 30 ADEDHN C#C[C@@H](C)NC[C@@H](CC(C)C)OC 877513814 583394761 /nfs/dbraw/zinc/39/47/61/583394761.db2.gz CXRCNTZIFDDYLO-GHMZBOCLSA-N 0 3 183.295 1.659 20 30 ADEDHN C#C[C@H](C)NC[C@@H]1CC1(Cl)Cl 877514462 583395021 /nfs/dbraw/zinc/39/50/21/583395021.db2.gz OUYMWWPHRXNGON-BQBZGAKWSA-N 0 3 192.089 1.792 20 30 ADEDHN C#C[C@@H](C)NC[C@H]1CC1(Cl)Cl 877514464 583395030 /nfs/dbraw/zinc/39/50/30/583395030.db2.gz OUYMWWPHRXNGON-RNFRBKRXSA-N 0 3 192.089 1.792 20 30 ADEDHN C#C[C@@H](C)N[C@@H](C)Cc1cnccn1 877514069 583395212 /nfs/dbraw/zinc/39/52/12/583395212.db2.gz ISPGMUWZAPYJEK-ZJUUUORDSA-N 0 3 189.262 1.019 20 30 ADEDHN C#C[C@H](C)N[C@@H](C)Cc1cnccn1 877514067 583395275 /nfs/dbraw/zinc/39/52/75/583395275.db2.gz ISPGMUWZAPYJEK-UWVGGRQHSA-N 0 3 189.262 1.019 20 30 ADEDHN C#C[C@H](C)N[C@H](C)Cc1cnccn1 877514068 583395296 /nfs/dbraw/zinc/39/52/96/583395296.db2.gz ISPGMUWZAPYJEK-VHSXEESVSA-N 0 3 189.262 1.019 20 30 ADEDHN C#C[C@@H](C)[NH2+]Cc1c(C)cccc1[O-] 877514460 583395370 /nfs/dbraw/zinc/39/53/70/583395370.db2.gz OUCJQLIKOMLFKD-SNVBAGLBSA-N 0 3 189.258 1.812 20 30 ADEDHN C#C[C@@H](C)NC[C@@H]1CC1(Cl)Cl 877514465 583395644 /nfs/dbraw/zinc/39/56/44/583395644.db2.gz OUYMWWPHRXNGON-RQJHMYQMSA-N 0 3 192.089 1.792 20 30 ADEDHN C#C[C@H](C)NC[C@H]1CC1(Cl)Cl 877514463 583395739 /nfs/dbraw/zinc/39/57/39/583395739.db2.gz OUYMWWPHRXNGON-NKWVEPMBSA-N 0 3 192.089 1.792 20 30 ADEDHN C#C[C@H](C)[NH2+]Cc1c(C)cccc1[O-] 877514459 583395745 /nfs/dbraw/zinc/39/57/45/583395745.db2.gz OUCJQLIKOMLFKD-JTQLQIEISA-N 0 3 189.258 1.812 20 30 ADEDHN N#C[C@@H]1CCC[C@H](NC2CSC2)C1 877634534 583396174 /nfs/dbraw/zinc/39/61/74/583396174.db2.gz MECIFMMGXNJWCL-BDAKNGLRSA-N 0 3 196.319 1.774 20 30 ADEDHN N#C[C@H]1CCC[C@H](NC2CSC2)C1 877634544 583396311 /nfs/dbraw/zinc/39/63/11/583396311.db2.gz MECIFMMGXNJWCL-IUCAKERBSA-N 0 3 196.319 1.774 20 30 ADEDHN N#C[C@H]1CCC[C@@H](NC2CSC2)C1 877634543 583396446 /nfs/dbraw/zinc/39/64/46/583396446.db2.gz MECIFMMGXNJWCL-DTWKUNHWSA-N 0 3 196.319 1.774 20 30 ADEDHN C=CCCNCc1ccc(Cl)nn1 877623537 583396636 /nfs/dbraw/zinc/39/66/36/583396636.db2.gz SHTJCGQJOREODM-UHFFFAOYSA-N 0 3 197.669 1.796 20 30 ADEDHN N#C[C@@H]1CCC[C@@H](NC2CSC2)C1 877634546 583396654 /nfs/dbraw/zinc/39/66/54/583396654.db2.gz MECIFMMGXNJWCL-RKDXNWHRSA-N 0 3 196.319 1.774 20 30 ADEDHN C#CCCCCCCNC1(C)COC1 877691719 583396865 /nfs/dbraw/zinc/39/68/65/583396865.db2.gz UJOURBJRVPUEGN-UHFFFAOYSA-N 0 3 195.306 1.949 20 30 ADEDHN C=CC(C)(C)CC(=O)NCCN(C)C 877951160 583400668 /nfs/dbraw/zinc/40/06/68/583400668.db2.gz SFMMBHOHYWPHER-UHFFFAOYSA-N 0 3 198.310 1.267 20 30 ADEDHN C#CCN(C[C@H]1CCO[C@@H]1C)C1CC1 878434825 583410453 /nfs/dbraw/zinc/41/04/53/583410453.db2.gz UOEVKMJNGZZWOD-GHMZBOCLSA-N 0 3 193.290 1.509 20 30 ADEDHN C#CCN(C[C@H]1CCO[C@H]1C)C1CC1 878434828 583410577 /nfs/dbraw/zinc/41/05/77/583410577.db2.gz UOEVKMJNGZZWOD-WDEREUQCSA-N 0 3 193.290 1.509 20 30 ADEDHN C#CCCC[NH2+]Cc1ccccc1[O-] 127149971 583410698 /nfs/dbraw/zinc/41/06/98/583410698.db2.gz FERRRCBOMYDLJI-UHFFFAOYSA-N 0 3 189.258 1.895 20 30 ADEDHN C#CCN(C[C@@H]1CCO[C@@H]1C)C1CC1 878434826 583410673 /nfs/dbraw/zinc/41/06/73/583410673.db2.gz UOEVKMJNGZZWOD-MNOVXSKESA-N 0 3 193.290 1.509 20 30 ADEDHN C#CCN(C[C@@H]1CCO[C@H]1C)C1CC1 878434827 583411265 /nfs/dbraw/zinc/41/12/65/583411265.db2.gz UOEVKMJNGZZWOD-QWRGUYRKSA-N 0 3 193.290 1.509 20 30 ADEDHN C#CCN(C)CCCOC(F)(F)F 878502256 583411534 /nfs/dbraw/zinc/41/15/34/583411534.db2.gz YZZJGEMYYVVDEX-UHFFFAOYSA-N 0 3 195.184 1.478 20 30 ADEDHN C#CCN(C)CC/C=C\C=C 878501728 583411597 /nfs/dbraw/zinc/41/15/97/583411597.db2.gz STFXTBCCSACLCU-SREVYHEPSA-N 0 3 149.237 1.684 20 30 ADEDHN C#CCN(C)CC/C=C/C=C 878501729 583412049 /nfs/dbraw/zinc/41/20/49/583412049.db2.gz STFXTBCCSACLCU-VOTSOKGWSA-N 0 3 149.237 1.684 20 30 ADEDHN C[C@@H](CC#N)NCCCCCCCO 878817631 583414167 /nfs/dbraw/zinc/41/41/67/583414167.db2.gz WMFQZOUSDZARAA-NSHDSACASA-N 0 3 198.310 1.821 20 30 ADEDHN C[C@H](CC#N)NC[Si](C)(C)C 878817239 583414594 /nfs/dbraw/zinc/41/45/94/583414594.db2.gz QKOAPQXDXHKDOU-MRVPVSSYSA-N 0 3 170.332 1.756 20 30 ADEDHN C[C@@H](CC#N)NC[Si](C)(C)C 878817240 583414761 /nfs/dbraw/zinc/41/47/61/583414761.db2.gz QKOAPQXDXHKDOU-QMMMGPOBSA-N 0 3 170.332 1.756 20 30 ADEDHN C[C@H](CC#N)NCCCCCCCO 878817630 583414867 /nfs/dbraw/zinc/41/48/67/583414867.db2.gz WMFQZOUSDZARAA-LLVKDONJSA-N 0 3 198.310 1.821 20 30 ADEDHN C=C(Cl)CN(C)Cc1cn[nH]c1C 879185149 583417289 /nfs/dbraw/zinc/41/72/89/583417289.db2.gz FXNHAWFTSMUWFT-UHFFFAOYSA-N 0 3 199.685 1.902 20 30 ADEDHN C#CCCCN(C)Cc1c[nH]nc1C 879189099 583417322 /nfs/dbraw/zinc/41/73/22/583417322.db2.gz ZLEVUSVOTRFUMZ-UHFFFAOYSA-N 0 3 191.278 1.563 20 30 ADEDHN C#CCN1CCC(C)(F)CC1 879381010 583419085 /nfs/dbraw/zinc/41/90/85/583419085.db2.gz IKTJNSGTWWUEBA-UHFFFAOYSA-N 0 3 155.216 1.444 20 30 ADEDHN C#CCN1CC[C@H](O)[C@@H]2CCCC[C@H]21 879417206 583419178 /nfs/dbraw/zinc/41/91/78/583419178.db2.gz TUZUXBJPPCFRRQ-UTUOFQBUSA-N 0 3 193.290 1.245 20 30 ADEDHN C#CCOCCN1CCC(C)(F)CC1 879384164 583419185 /nfs/dbraw/zinc/41/91/85/583419185.db2.gz VZWQZBIWUCTGGM-UHFFFAOYSA-N 0 3 199.269 1.460 20 30 ADEDHN C#CCN1CC[C@H](O)[C@H]2CCCC[C@H]21 879417205 583419217 /nfs/dbraw/zinc/41/92/17/583419217.db2.gz TUZUXBJPPCFRRQ-TUAOUCFPSA-N 0 3 193.290 1.245 20 30 ADEDHN C#CCN1CC[C@H](O)[C@H]2CCCC[C@@H]21 879417204 583419234 /nfs/dbraw/zinc/41/92/34/583419234.db2.gz TUZUXBJPPCFRRQ-SRVKXCTJSA-N 0 3 193.290 1.245 20 30 ADEDHN C#CCN1CC[C@H](O)[C@@H]2CCCC[C@@H]21 879417207 583419347 /nfs/dbraw/zinc/41/93/47/583419347.db2.gz TUZUXBJPPCFRRQ-WOPDTQHZSA-N 0 3 193.290 1.245 20 30 ADEDHN N#CCCN1C[C@H]2CC=CC[C@H]2C1 879529412 583420028 /nfs/dbraw/zinc/42/00/28/583420028.db2.gz YNZJEPIZTIVPHN-PHIMTYICSA-N 0 3 176.263 1.798 20 30 ADEDHN COCC#CCN1CCC[C@@H](CF)C1 880237043 583426610 /nfs/dbraw/zinc/42/66/10/583426610.db2.gz OYKOORXAYROUHD-NSHDSACASA-N 0 3 199.269 1.318 20 30 ADEDHN CC#CCCN1CCC(F)CC1 880240438 583426657 /nfs/dbraw/zinc/42/66/57/583426657.db2.gz ZUDNUVGDTHPNBV-UHFFFAOYSA-N 0 3 169.243 1.834 20 30 ADEDHN CC#CCN1CCC[C@H](CF)C1 880233689 583426880 /nfs/dbraw/zinc/42/68/80/583426880.db2.gz ZUKLCLQFIHGUSI-SNVBAGLBSA-N 0 3 169.243 1.691 20 30 ADEDHN COCC#CCN1CCC[C@H](CF)C1 880237042 583427540 /nfs/dbraw/zinc/42/75/40/583427540.db2.gz OYKOORXAYROUHD-LLVKDONJSA-N 0 3 199.269 1.318 20 30 ADEDHN CC#CCN1CCC[C@@H](CF)C1 880233688 583427591 /nfs/dbraw/zinc/42/75/91/583427591.db2.gz ZUKLCLQFIHGUSI-JTQLQIEISA-N 0 3 169.243 1.691 20 30 ADEDHN C=C(C)CN1CCC(F)CC1 880242422 583427869 /nfs/dbraw/zinc/42/78/69/583427869.db2.gz YOVVXHROIHQDMR-UHFFFAOYSA-N 0 3 157.232 1.996 20 30 ADEDHN C#CCOCCN1CCC(F)CC1 880239027 583428635 /nfs/dbraw/zinc/42/86/35/583428635.db2.gz ROYYBHRFHHSENT-UHFFFAOYSA-N 0 3 185.242 1.070 20 30 ADEDHN CC#CCN1CCC(F)CC1 880240368 583428639 /nfs/dbraw/zinc/42/86/39/583428639.db2.gz XATIWXZVXNTARV-UHFFFAOYSA-N 0 3 155.216 1.444 20 30 ADEDHN CC#CCN1CC[C@@H](CF)C1 880294788 583429261 /nfs/dbraw/zinc/42/92/61/583429261.db2.gz ZGAMHKIRACCKJD-VIFPVBQESA-N 0 3 155.216 1.301 20 30 ADEDHN CC#CCN1CC[C@H](CF)C1 880294787 583429933 /nfs/dbraw/zinc/42/99/33/583429933.db2.gz ZGAMHKIRACCKJD-SECBINFHSA-N 0 3 155.216 1.301 20 30 ADEDHN CSCCCN1CCC(C#N)CC1 128344341 583430538 /nfs/dbraw/zinc/43/05/38/583430538.db2.gz SUNBTPNCUVMHIA-UHFFFAOYSA-N 0 3 198.335 1.975 20 30 ADEDHN C=CCCN1CCc2ncncc2C1 880595007 583437465 /nfs/dbraw/zinc/43/74/65/583437465.db2.gz JWTHIIGBIQYRTH-UHFFFAOYSA-N 0 3 189.262 1.411 20 30 ADEDHN C#CCN1CCS[C@H](CC)C1 128515238 583437571 /nfs/dbraw/zinc/43/75/71/583437571.db2.gz PNCQYGUKHOCGPG-SECBINFHSA-N 0 3 169.293 1.447 20 30 ADEDHN C#CCN1CCS[C@@H](CC)C1 128515471 583438197 /nfs/dbraw/zinc/43/81/97/583438197.db2.gz PNCQYGUKHOCGPG-VIFPVBQESA-N 0 3 169.293 1.447 20 30 ADEDHN C=C(C)CN1CCc2ncncc2C1 880594189 583438272 /nfs/dbraw/zinc/43/82/72/583438272.db2.gz PZECKROUPSLGOY-UHFFFAOYSA-N 0 3 189.262 1.411 20 30 ADEDHN C=CCCCCn1cc([C@@H](C)N)nn1 881195233 583440906 /nfs/dbraw/zinc/44/09/06/583440906.db2.gz AEANJQQHKKFORM-SECBINFHSA-N 0 3 194.282 1.654 20 30 ADEDHN C=CCCCCn1cc([C@H](C)N)nn1 881195234 583440985 /nfs/dbraw/zinc/44/09/85/583440985.db2.gz AEANJQQHKKFORM-VIFPVBQESA-N 0 3 194.282 1.654 20 30 ADEDHN C=C(C)CCn1cc([C@H](C)N)nn1 881310978 583443246 /nfs/dbraw/zinc/44/32/46/583443246.db2.gz VLMFFBZXDVQDID-QMMMGPOBSA-N 0 3 180.255 1.264 20 30 ADEDHN C=C(C)CCn1cc([C@@H](C)N)nn1 881310977 583443331 /nfs/dbraw/zinc/44/33/31/583443331.db2.gz VLMFFBZXDVQDID-MRVPVSSYSA-N 0 3 180.255 1.264 20 30 ADEDHN C#C[C@@H](CC)NCc1ccncc1C 129757866 583454088 /nfs/dbraw/zinc/45/40/88/583454088.db2.gz AAUMQWKEVWTSEJ-LBPRGKRZSA-N 0 3 188.274 1.891 20 30 ADEDHN C#C[C@H](CC)NCc1ccncc1C 129757648 583454130 /nfs/dbraw/zinc/45/41/30/583454130.db2.gz AAUMQWKEVWTSEJ-GFCCVEGCSA-N 0 3 188.274 1.891 20 30 ADEDHN CC(C#N)C(=O)NCCC1CCC1 130056800 583455574 /nfs/dbraw/zinc/45/55/74/583455574.db2.gz SKJADHHIXFZRMM-MRVPVSSYSA-N 0 3 180.251 1.452 20 30 ADEDHN C=C(Cl)CN[C@@H](C)CCO 132934838 583469862 /nfs/dbraw/zinc/46/98/62/583469862.db2.gz FIEMVWLRJFENSO-ZETCQYMHSA-N 0 3 163.648 1.099 20 30 ADEDHN C=C(Cl)CN[C@H](C)CCO 132935031 583469891 /nfs/dbraw/zinc/46/98/91/583469891.db2.gz FIEMVWLRJFENSO-SSDOTTSWSA-N 0 3 163.648 1.099 20 30 ADEDHN C=CCCN1CCCC2(C1)OCCO2 134003094 583474653 /nfs/dbraw/zinc/47/46/53/583474653.db2.gz PWIQQBWEQWIWBP-UHFFFAOYSA-N 0 3 197.278 1.401 20 30 ADEDHN C#C[C@H](C)NCc1cccc(OC)c1 135167311 583481424 /nfs/dbraw/zinc/48/14/24/583481424.db2.gz UWSLEWKHPPIEHY-JTQLQIEISA-N 0 3 189.258 1.807 20 30 ADEDHN C#CCN1CCSC(C)(C)C1 135071680 583480014 /nfs/dbraw/zinc/48/00/14/583480014.db2.gz NFQSHZXSTQIBBC-UHFFFAOYSA-N 0 3 169.293 1.447 20 30 ADEDHN C#C[C@H](C)NCc1ccc(OC)cc1 135065445 583480098 /nfs/dbraw/zinc/48/00/98/583480098.db2.gz JJBQECQBZLOWCB-JTQLQIEISA-N 0 3 189.258 1.807 20 30 ADEDHN C=C(Cl)CNC(C)(C)COC 135058789 583480339 /nfs/dbraw/zinc/48/03/39/583480339.db2.gz LXAZZHSESICJPM-UHFFFAOYSA-N 0 3 177.675 1.754 20 30 ADEDHN C#C[C@@H](C)NCc1ccc(OC)cc1 135065466 583480437 /nfs/dbraw/zinc/48/04/37/583480437.db2.gz JJBQECQBZLOWCB-SNVBAGLBSA-N 0 3 189.258 1.807 20 30 ADEDHN C#C[C@H](C)NCc1ccc(F)cc1 135162963 583481803 /nfs/dbraw/zinc/48/18/03/583481803.db2.gz LEDZRVOVQBLPBU-VIFPVBQESA-N 0 3 177.222 1.937 20 30 ADEDHN C#C[C@@H](C)NCc1cccc(F)c1 135165057 583481831 /nfs/dbraw/zinc/48/18/31/583481831.db2.gz NLGWSYSCTRKGKR-SECBINFHSA-N 0 3 177.222 1.937 20 30 ADEDHN C#C[C@@H](C)NCc1cccc(OC)c1 135167330 583481915 /nfs/dbraw/zinc/48/19/15/583481915.db2.gz UWSLEWKHPPIEHY-SNVBAGLBSA-N 0 3 189.258 1.807 20 30 ADEDHN C#C[C@H](C)NCc1cccc(F)c1 135165040 583481936 /nfs/dbraw/zinc/48/19/36/583481936.db2.gz NLGWSYSCTRKGKR-VIFPVBQESA-N 0 3 177.222 1.937 20 30 ADEDHN C#C[C@@H](C)NCc1ccc(F)cc1 135162984 583481984 /nfs/dbraw/zinc/48/19/84/583481984.db2.gz LEDZRVOVQBLPBU-SECBINFHSA-N 0 3 177.222 1.937 20 30 ADEDHN C=CCCN(C)[C@H]1CCCCNC1=O 216557859 583484563 /nfs/dbraw/zinc/48/45/63/583484563.db2.gz OOLXDEBEAVEYFD-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCCN(C)[C@@H]1CCCCNC1=O 216557813 583484873 /nfs/dbraw/zinc/48/48/73/583484873.db2.gz OOLXDEBEAVEYFD-SNVBAGLBSA-N 0 3 196.294 1.163 20 30 ADEDHN C=C(C)CN(C)C[C@](C)(O)C(F)F 886116903 583491745 /nfs/dbraw/zinc/49/17/45/583491745.db2.gz VEPIRUMBMDUTFA-VIFPVBQESA-N 0 3 193.237 1.510 20 30 ADEDHN C=C(C)CN(C)C[C@@](C)(O)C(F)F 886116902 583491778 /nfs/dbraw/zinc/49/17/78/583491778.db2.gz VEPIRUMBMDUTFA-SECBINFHSA-N 0 3 193.237 1.510 20 30 ADEDHN C=CCCN(C)C[C@@](C)(O)C(F)F 886164344 583492455 /nfs/dbraw/zinc/49/24/55/583492455.db2.gz ILGPHCCDLMMNNQ-SECBINFHSA-N 0 3 193.237 1.510 20 30 ADEDHN C=CCCN(C)C[C@](C)(O)C(F)F 886164345 583492487 /nfs/dbraw/zinc/49/24/87/583492487.db2.gz ILGPHCCDLMMNNQ-VIFPVBQESA-N 0 3 193.237 1.510 20 30 ADEDHN C=CCN(C)C[C@](C)(O)C(F)F 886145023 583492847 /nfs/dbraw/zinc/49/28/47/583492847.db2.gz NCLMFDHEWRPTFF-QMMMGPOBSA-N 0 3 179.210 1.120 20 30 ADEDHN C=CCN(C)C[C@@](C)(O)C(F)F 886145022 583493174 /nfs/dbraw/zinc/49/31/74/583493174.db2.gz NCLMFDHEWRPTFF-MRVPVSSYSA-N 0 3 179.210 1.120 20 30 ADEDHN N#CC[C@@H](O)CN1CCCCCC1 219025431 583495158 /nfs/dbraw/zinc/49/51/58/583495158.db2.gz UNMWHJINJVXOKB-SNVBAGLBSA-N 0 3 182.267 1.137 20 30 ADEDHN C=CCN1CCC(F)CC1 137688610 583496321 /nfs/dbraw/zinc/49/63/21/583496321.db2.gz SMIINCOZIKZNML-UHFFFAOYSA-N 0 3 143.205 1.606 20 30 ADEDHN C=CCCCCN(C)[C@@H]1COC[C@H]1O 886517895 583498899 /nfs/dbraw/zinc/49/88/99/583498899.db2.gz WFQKADAGEYFTTN-GHMZBOCLSA-N 0 3 199.294 1.034 20 30 ADEDHN CCC#C[C@@H](C)N(C)[C@@H]1CCC[C@H]1O 886480349 583499324 /nfs/dbraw/zinc/49/93/24/583499324.db2.gz RFALBXQVCILBKW-IJLUTSLNSA-N 0 3 195.306 1.634 20 30 ADEDHN CCC#C[C@H](C)N(C)[C@@H]1CCC[C@H]1O 886480350 583499383 /nfs/dbraw/zinc/49/93/83/583499383.db2.gz RFALBXQVCILBKW-QJPTWQEYSA-N 0 3 195.306 1.634 20 30 ADEDHN C=C(Cl)CNCC[C@H]1CCOC1 220854467 583502265 /nfs/dbraw/zinc/50/22/65/583502265.db2.gz BQQWUWMGXSCQHS-VIFPVBQESA-N 0 3 189.686 1.755 20 30 ADEDHN C=C(Cl)CNCC[C@@H]1CCOC1 220854403 583502475 /nfs/dbraw/zinc/50/24/75/583502475.db2.gz BQQWUWMGXSCQHS-SECBINFHSA-N 0 3 189.686 1.755 20 30 ADEDHN CCCCCCCNC(=O)[C@H](C)N 106188375 583513244 /nfs/dbraw/zinc/51/32/44/583513244.db2.gz ISIIRGUAZQFBDS-VIFPVBQESA-N 0 3 186.299 1.420 20 30 ADEDHN CC#CCCNCc1cncn1CC 125460082 490033492 /nfs/dbraw/zinc/03/34/92/490033492.db2.gz YFCQMSZXKAHUNR-UHFFFAOYSA-N 0 3 191.278 1.406 20 30 ADEDHN CC#CCCNCc1cnn(CC)c1 125717787 490034486 /nfs/dbraw/zinc/03/44/86/490034486.db2.gz QEVKXLCYUSZIMB-UHFFFAOYSA-N 0 3 191.278 1.406 20 30 ADEDHN C=CCCNC(=O)[C@@H](N)C(C)(C)C 126221208 490036680 /nfs/dbraw/zinc/03/66/80/490036680.db2.gz MZJMZXYFJNHMKF-MRVPVSSYSA-N 0 3 184.283 1.052 20 30 ADEDHN C=CCCOCCNCc1cc[nH]c1 126688836 490037971 /nfs/dbraw/zinc/03/79/71/490037971.db2.gz XMLGLLYRUGTYGS-UHFFFAOYSA-N 0 3 194.278 1.697 20 30 ADEDHN C=CCC[C@@H](C)NCc1cc[nH]n1 126829353 490039178 /nfs/dbraw/zinc/03/91/78/490039178.db2.gz XNWLUCYNDUASDG-SECBINFHSA-N 0 3 179.267 1.854 20 30 ADEDHN C=CCC[C@@H](C)NCc1nccn1C 126814554 490039239 /nfs/dbraw/zinc/03/92/39/490039239.db2.gz ZJYAZJKCVICQLM-SNVBAGLBSA-N 0 3 193.294 1.864 20 30 ADEDHN C=CCC[C@H](C)NCc1nccn1C 126814337 490039409 /nfs/dbraw/zinc/03/94/09/490039409.db2.gz ZJYAZJKCVICQLM-JTQLQIEISA-N 0 3 193.294 1.864 20 30 ADEDHN C=CCC[C@H](C)NCc1cc[nH]n1 126829122 490039428 /nfs/dbraw/zinc/03/94/28/490039428.db2.gz XNWLUCYNDUASDG-VIFPVBQESA-N 0 3 179.267 1.854 20 30 ADEDHN C=CC[C@H](C)NCc1ccnn1C 128850488 490046394 /nfs/dbraw/zinc/04/63/94/490046394.db2.gz WPLSOEYZAJKGBI-VIFPVBQESA-N 0 3 179.267 1.474 20 30 ADEDHN C=CC[C@@H](C)NCc1ccnn1C 128850713 490046559 /nfs/dbraw/zinc/04/65/59/490046559.db2.gz WPLSOEYZAJKGBI-SECBINFHSA-N 0 3 179.267 1.474 20 30 ADEDHN C=C[C@H](C)NC(=O)[C@H](N)CC(C)C 158210307 490057740 /nfs/dbraw/zinc/05/77/40/490057740.db2.gz HLIHHBVPRWFRNK-DTWKUNHWSA-N 0 3 184.283 1.051 20 30 ADEDHN C=C[C@H](C)NC(=O)[C@@H](N)CC(C)C 158210170 490057849 /nfs/dbraw/zinc/05/78/49/490057849.db2.gz HLIHHBVPRWFRNK-IUCAKERBSA-N 0 3 184.283 1.051 20 30 ADEDHN C=C[C@@H](C)NC(=O)[C@@H](N)CC(C)C 158210447 490057934 /nfs/dbraw/zinc/05/79/34/490057934.db2.gz HLIHHBVPRWFRNK-BDAKNGLRSA-N 0 3 184.283 1.051 20 30 ADEDHN C=C[C@@H](C)NC(=O)[C@H](N)CC(C)C 158210586 490057999 /nfs/dbraw/zinc/05/79/99/490057999.db2.gz HLIHHBVPRWFRNK-RKDXNWHRSA-N 0 3 184.283 1.051 20 30 ADEDHN C=CCNCc1cnn(C(C)C)c1 220936376 490077111 /nfs/dbraw/zinc/07/71/11/490077111.db2.gz KGDRCJYPUIJGNF-UHFFFAOYSA-N 0 3 179.267 1.740 20 30 ADEDHN C=C(C)CN1CCN(CC)C[C@@H]1C 306519638 490123659 /nfs/dbraw/zinc/12/36/59/490123659.db2.gz JALSYAHJBWBXBF-NSHDSACASA-N 0 3 182.311 1.589 20 30 ADEDHN C=C(C)CN1CCN(CC)C[C@H]1C 306519637 490123793 /nfs/dbraw/zinc/12/37/93/490123793.db2.gz JALSYAHJBWBXBF-LLVKDONJSA-N 0 3 182.311 1.589 20 30 ADEDHN C=CCOCCN(C)C1CC1 378803643 490138498 /nfs/dbraw/zinc/13/84/98/490138498.db2.gz WLJQBALNGWSXFC-UHFFFAOYSA-N 0 3 155.241 1.283 20 30 ADEDHN C=CCOCCN(CC)CCOC 378807023 490138544 /nfs/dbraw/zinc/13/85/44/490138544.db2.gz YUFJILGILRMZTQ-UHFFFAOYSA-N 0 3 187.283 1.157 20 30 ADEDHN C=C(C)CN1CCC(CO)(OC)CC1 401756966 490146328 /nfs/dbraw/zinc/14/63/28/490146328.db2.gz RSKJZHXDJKGYQP-UHFFFAOYSA-N 0 3 199.294 1.036 20 30 ADEDHN CC(C)C[C@@H](CCO)CNCCC#N 591753050 490160386 /nfs/dbraw/zinc/16/03/86/490160386.db2.gz YDHHUWWYGYFCDL-LLVKDONJSA-N 0 3 198.310 1.534 20 30 ADEDHN CC(C)C[C@H](CCO)CNCCC#N 591753052 490160716 /nfs/dbraw/zinc/16/07/16/490160716.db2.gz YDHHUWWYGYFCDL-NSHDSACASA-N 0 3 198.310 1.534 20 30 ADEDHN CC#CCN1CCC[C@H]([C@@H](C)O)C1 606255738 490164023 /nfs/dbraw/zinc/16/40/23/490164023.db2.gz GKYXGJKACVNRAM-MNOVXSKESA-N 0 3 181.279 1.103 20 30 ADEDHN CC#CCN1CCC[C@@H]([C@H](C)O)C1 606255740 490164162 /nfs/dbraw/zinc/16/41/62/490164162.db2.gz GKYXGJKACVNRAM-WDEREUQCSA-N 0 3 181.279 1.103 20 30 ADEDHN CC#CCN1CCC[C@H]([C@H](C)O)C1 606255739 490164188 /nfs/dbraw/zinc/16/41/88/490164188.db2.gz GKYXGJKACVNRAM-QWRGUYRKSA-N 0 3 181.279 1.103 20 30 ADEDHN CC#CCN1CCC[C@@H]([C@@H](C)O)C1 606255737 490164225 /nfs/dbraw/zinc/16/42/25/490164225.db2.gz GKYXGJKACVNRAM-GHMZBOCLSA-N 0 3 181.279 1.103 20 30 ADEDHN C=C1CCN(CCC[C@@H](C)O)CC1 682758169 490171283 /nfs/dbraw/zinc/17/12/83/490171283.db2.gz GILSENWWVJCJGD-LLVKDONJSA-N 0 3 183.295 1.799 20 30 ADEDHN C=C1CCN(CCC[C@H](C)O)CC1 682758171 490172157 /nfs/dbraw/zinc/17/21/57/490172157.db2.gz GILSENWWVJCJGD-NSHDSACASA-N 0 3 183.295 1.799 20 30 ADEDHN CC(=NN1CCC1)c1ccc(N)cc1 872396020 698141512 /nfs/dbraw/zinc/14/15/12/698141512.db2.gz OGPNSWCRYNLFOH-UHFFFAOYSA-N 0 3 189.262 1.699 20 30 ADEDHN CC#CCN[C@@H](COC)C(C)C 83399781 491024336 /nfs/dbraw/zinc/02/43/36/491024336.db2.gz RSBYILZYABOHRR-JTQLQIEISA-N 0 3 169.268 1.270 20 30 ADEDHN CC#CCN[C@H](COC)C(C)C 83399784 491024350 /nfs/dbraw/zinc/02/43/50/491024350.db2.gz RSBYILZYABOHRR-SNVBAGLBSA-N 0 3 169.268 1.270 20 30 ADEDHN C=C(C)CNCc1c(C)nn(C)c1C 86110148 491028351 /nfs/dbraw/zinc/02/83/51/491028351.db2.gz VDIUHFREMRAUQG-UHFFFAOYSA-N 0 3 193.294 1.703 20 30 ADEDHN C=C(CC)CN(CCO)C1CC1 85064795 491026934 /nfs/dbraw/zinc/02/69/34/491026934.db2.gz PJXADOLGNPBIQQ-UHFFFAOYSA-N 0 3 169.268 1.409 20 30 ADEDHN C=CCNCc1cncn1CC 85182921 491027291 /nfs/dbraw/zinc/02/72/91/491027291.db2.gz YDIYBUSDGRWLJG-UHFFFAOYSA-N 0 3 165.240 1.179 20 30 ADEDHN C=CCCCN1C[C@H](CO)OC[C@H]1C 88094611 491033035 /nfs/dbraw/zinc/03/30/35/491033035.db2.gz STHZMJDIURSAJX-GHMZBOCLSA-N 0 3 199.294 1.034 20 30 ADEDHN C=CCCCN1C[C@H](CO)OC[C@@H]1C 88094612 491033058 /nfs/dbraw/zinc/03/30/58/491033058.db2.gz STHZMJDIURSAJX-WDEREUQCSA-N 0 3 199.294 1.034 20 30 ADEDHN C=CCCCN1C[C@@H](CO)OC[C@H]1C 88094609 491033129 /nfs/dbraw/zinc/03/31/29/491033129.db2.gz STHZMJDIURSAJX-MNOVXSKESA-N 0 3 199.294 1.034 20 30 ADEDHN C=CCCCN1C[C@@H](CO)OC[C@@H]1C 88094610 491033162 /nfs/dbraw/zinc/03/31/62/491033162.db2.gz STHZMJDIURSAJX-QWRGUYRKSA-N 0 3 199.294 1.034 20 30 ADEDHN C=C[C@@H](C)NCc1cccn1C 130461759 491033638 /nfs/dbraw/zinc/03/36/38/491033638.db2.gz QYWWTCFYHVLTLB-SECBINFHSA-N 0 3 164.252 1.689 20 30 ADEDHN C=C[C@@H](C)NCc1ccccn1 130446023 491033672 /nfs/dbraw/zinc/03/36/72/491033672.db2.gz WIIBILUSKDOVDU-SECBINFHSA-N 0 3 162.236 1.746 20 30 ADEDHN C=C[C@H](C)NCc1cncn1C 130468940 491033718 /nfs/dbraw/zinc/03/37/18/491033718.db2.gz XTBCFEBBSSXUCR-QMMMGPOBSA-N 0 3 165.240 1.084 20 30 ADEDHN C=C[C@H](C)NCc1ccccn1 130445797 491033723 /nfs/dbraw/zinc/03/37/23/491033723.db2.gz WIIBILUSKDOVDU-VIFPVBQESA-N 0 3 162.236 1.746 20 30 ADEDHN C=C[C@H](C)NCc1cccn1C 130461546 491033752 /nfs/dbraw/zinc/03/37/52/491033752.db2.gz QYWWTCFYHVLTLB-VIFPVBQESA-N 0 3 164.252 1.689 20 30 ADEDHN C=C[C@H](C)NCc1cc[nH]c1 130498996 491033818 /nfs/dbraw/zinc/03/38/18/491033818.db2.gz ZWKKFTZRMMEOQJ-QMMMGPOBSA-N 0 3 150.225 1.679 20 30 ADEDHN C=C[C@@H](C)NCc1ccnn1C 130503148 491033820 /nfs/dbraw/zinc/03/38/20/491033820.db2.gz YPCMXQQGFKGTCH-MRVPVSSYSA-N 0 3 165.240 1.084 20 30 ADEDHN C=C[C@H](C)NCc1ccncc1 130476751 491033823 /nfs/dbraw/zinc/03/38/23/491033823.db2.gz IHXNNLJYDQKDMQ-VIFPVBQESA-N 0 3 162.236 1.746 20 30 ADEDHN C=C[C@H](C)NCc1cnn(CC)c1 130498043 491033829 /nfs/dbraw/zinc/03/38/29/491033829.db2.gz MGULLRDZSLYLNY-VIFPVBQESA-N 0 3 179.267 1.567 20 30 ADEDHN C=C[C@@H](C)NCc1cncn1C 130469137 491033844 /nfs/dbraw/zinc/03/38/44/491033844.db2.gz XTBCFEBBSSXUCR-MRVPVSSYSA-N 0 3 165.240 1.084 20 30 ADEDHN C=C[C@@H](C)NCc1c[nH]nc1C 130503965 491033868 /nfs/dbraw/zinc/03/38/68/491033868.db2.gz YFBKDAAOPVJMKQ-SSDOTTSWSA-N 0 3 165.240 1.382 20 30 ADEDHN C=C[C@H](C)NCc1ccnn1C 130502935 491033910 /nfs/dbraw/zinc/03/39/10/491033910.db2.gz YPCMXQQGFKGTCH-QMMMGPOBSA-N 0 3 165.240 1.084 20 30 ADEDHN C=C[C@@H](C)NCc1cnn(CC)c1 130498271 491033931 /nfs/dbraw/zinc/03/39/31/491033931.db2.gz MGULLRDZSLYLNY-SECBINFHSA-N 0 3 179.267 1.567 20 30 ADEDHN C=C[C@@H](C)NCc1cc[nH]c1 130499191 491033936 /nfs/dbraw/zinc/03/39/36/491033936.db2.gz ZWKKFTZRMMEOQJ-MRVPVSSYSA-N 0 3 150.225 1.679 20 30 ADEDHN C=C[C@H](C)NCc1c[nH]nc1C 130503811 491033965 /nfs/dbraw/zinc/03/39/65/491033965.db2.gz YFBKDAAOPVJMKQ-ZETCQYMHSA-N 0 3 165.240 1.382 20 30 ADEDHN C=C[C@@H](C)NCc1ccncc1 130476978 491033974 /nfs/dbraw/zinc/03/39/74/491033974.db2.gz IHXNNLJYDQKDMQ-SECBINFHSA-N 0 3 162.236 1.746 20 30 ADEDHN C=C(C)COCCNCc1cc[nH]c1 131382842 491034773 /nfs/dbraw/zinc/03/47/73/491034773.db2.gz BYUYXNONIYAOMX-UHFFFAOYSA-N 0 3 194.278 1.697 20 30 ADEDHN C=C(C)CNCc1cncs1 131461141 491034880 /nfs/dbraw/zinc/03/48/80/491034880.db2.gz JEHUKTCDEGPCFU-UHFFFAOYSA-N 0 3 168.265 1.809 20 30 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/nfs/dbraw/zinc/09/83/97/491098397.db2.gz YILXYRGXXRFMRV-NSHDSACASA-N 0 3 181.279 1.511 20 30 ADEDHN CC#CCN(C)CC[C@H]1CCCO1 308351054 491098451 /nfs/dbraw/zinc/09/84/51/491098451.db2.gz YILXYRGXXRFMRV-LLVKDONJSA-N 0 3 181.279 1.511 20 30 ADEDHN C=C(C)CNC(=O)CN(C)CCC 308380491 491099882 /nfs/dbraw/zinc/09/98/82/491099882.db2.gz UNJRWSWNSHCQIS-UHFFFAOYSA-N 0 3 184.283 1.021 20 30 ADEDHN C=CCCCNCc1n[nH]cc1C 308391741 491100572 /nfs/dbraw/zinc/10/05/72/491100572.db2.gz YRPODNOISGBIPU-UHFFFAOYSA-N 0 3 179.267 1.774 20 30 ADEDHN CC#CCN[C@@H](CC)[C@H]1CCCO1 308395479 491100935 /nfs/dbraw/zinc/10/09/35/491100935.db2.gz CVFGWLHKYICIAM-WDEREUQCSA-N 0 3 181.279 1.557 20 30 ADEDHN CC#CCN[C@H](CC)[C@H]1CCCO1 308395473 491101020 /nfs/dbraw/zinc/10/10/20/491101020.db2.gz CVFGWLHKYICIAM-GHMZBOCLSA-N 0 3 181.279 1.557 20 30 ADEDHN CC#CCN[C@@H](CC)[C@@H]1CCCO1 308395477 491101034 /nfs/dbraw/zinc/10/10/34/491101034.db2.gz CVFGWLHKYICIAM-QWRGUYRKSA-N 0 3 181.279 1.557 20 30 ADEDHN CC#CCN[C@H](CC)[C@@H]1CCCO1 308395475 491101036 /nfs/dbraw/zinc/10/10/36/491101036.db2.gz CVFGWLHKYICIAM-MNOVXSKESA-N 0 3 181.279 1.557 20 30 ADEDHN C=C(C)CN(CC)[C@H](CC)C(N)=O 308435179 491103912 /nfs/dbraw/zinc/10/39/12/491103912.db2.gz VYAAMSZASKIVSD-SECBINFHSA-N 0 3 184.283 1.148 20 30 ADEDHN C=CCNC(C)(C)c1cnn(C)c1 308402080 491101429 /nfs/dbraw/zinc/10/14/29/491101429.db2.gz JBXRIMHCOVJONB-UHFFFAOYSA-N 0 3 179.267 1.431 20 30 ADEDHN C=CCCN1CCN(CC)C[C@@H]1C 308421064 491102734 /nfs/dbraw/zinc/10/27/34/491102734.db2.gz OTBAMUINBPTRKA-NSHDSACASA-N 0 3 182.311 1.589 20 30 ADEDHN C=CCCN1CCN(CC)C[C@H]1C 308421061 491102841 /nfs/dbraw/zinc/10/28/41/491102841.db2.gz OTBAMUINBPTRKA-LLVKDONJSA-N 0 3 182.311 1.589 20 30 ADEDHN C=CCCN1CCN(CC)[C@H](C)C1 308427777 491103192 /nfs/dbraw/zinc/10/31/92/491103192.db2.gz RWHWWQOSFUPYHX-LLVKDONJSA-N 0 3 182.311 1.589 20 30 ADEDHN C=CCCN1CCN(CC)[C@@H](C)C1 308427778 491103383 /nfs/dbraw/zinc/10/33/83/491103383.db2.gz RWHWWQOSFUPYHX-NSHDSACASA-N 0 3 182.311 1.589 20 30 ADEDHN C=C(C)CN(C)CC1=CCCOC1 308426236 491103395 /nfs/dbraw/zinc/10/33/95/491103395.db2.gz RHQRSJHPTTXWHW-UHFFFAOYSA-N 0 3 181.279 1.841 20 30 ADEDHN C=C(C)CN(CC)[C@@H](CC)C(N)=O 308435181 491104033 /nfs/dbraw/zinc/10/40/33/491104033.db2.gz VYAAMSZASKIVSD-VIFPVBQESA-N 0 3 184.283 1.148 20 30 ADEDHN C=CCN1CC[C@](CO)(CCC)C1 308447339 491104881 /nfs/dbraw/zinc/10/48/81/491104881.db2.gz BWWPMMQVVLRMIB-LLVKDONJSA-N 0 3 183.295 1.657 20 30 ADEDHN C=CCN1CC[C@@](CO)(CCC)C1 308447343 491104950 /nfs/dbraw/zinc/10/49/50/491104950.db2.gz BWWPMMQVVLRMIB-NSHDSACASA-N 0 3 183.295 1.657 20 30 ADEDHN C=CCCCCNCc1cn(C)nn1 308451419 491105093 /nfs/dbraw/zinc/10/50/93/491105093.db2.gz BQZPACXYVNLGOB-UHFFFAOYSA-N 0 3 194.282 1.261 20 30 ADEDHN C=CCN1CCC(CC)(CO)CC1 308451957 491105203 /nfs/dbraw/zinc/10/52/03/491105203.db2.gz DTXOCDWRPLZSGI-UHFFFAOYSA-N 0 3 183.295 1.657 20 30 ADEDHN C=C(C)CN(C)CCc1cn[nH]c1 308474794 491106234 /nfs/dbraw/zinc/10/62/34/491106234.db2.gz LQTGEEUSRCNDIU-UHFFFAOYSA-N 0 3 179.267 1.460 20 30 ADEDHN C=C(C)CN[C@@H](COC)[C@H]1CCCO1 308508318 491109092 /nfs/dbraw/zinc/10/90/92/491109092.db2.gz JPPYLGDRYISSMY-WDEREUQCSA-N 0 3 199.294 1.346 20 30 ADEDHN C=CCN[C@@H](CO)c1ccc(F)cc1 308507626 491109112 /nfs/dbraw/zinc/10/91/12/491109112.db2.gz GUDSOQGQNWQGJT-NSHDSACASA-N 0 3 195.237 1.635 20 30 ADEDHN C=CCN[C@H](CO)c1ccc(F)cc1 308507625 491109201 /nfs/dbraw/zinc/10/92/01/491109201.db2.gz GUDSOQGQNWQGJT-LLVKDONJSA-N 0 3 195.237 1.635 20 30 ADEDHN C=C(C)CN[C@@H](COC)[C@@H]1CCCO1 308508315 491109230 /nfs/dbraw/zinc/10/92/30/491109230.db2.gz JPPYLGDRYISSMY-QWRGUYRKSA-N 0 3 199.294 1.346 20 30 ADEDHN C=C(C)CN[C@H](COC)[C@H]1CCCO1 308508310 491109248 /nfs/dbraw/zinc/10/92/48/491109248.db2.gz JPPYLGDRYISSMY-GHMZBOCLSA-N 0 3 199.294 1.346 20 30 ADEDHN C=C(C)CN[C@H](COC)[C@@H]1CCCO1 308508312 491109250 /nfs/dbraw/zinc/10/92/50/491109250.db2.gz JPPYLGDRYISSMY-MNOVXSKESA-N 0 3 199.294 1.346 20 30 ADEDHN C=CCN[C@@H](CO)c1cccc(F)c1 308502767 491108652 /nfs/dbraw/zinc/10/86/52/491108652.db2.gz BEPQXNAUHHDIDH-NSHDSACASA-N 0 3 195.237 1.635 20 30 ADEDHN C=CCN[C@H](CO)c1cccc(F)c1 308502765 491108762 /nfs/dbraw/zinc/10/87/62/491108762.db2.gz BEPQXNAUHHDIDH-LLVKDONJSA-N 0 3 195.237 1.635 20 30 ADEDHN C=CCCN[C@H](CCO)c1ccco1 308505733 491108928 /nfs/dbraw/zinc/10/89/28/491108928.db2.gz DYVPOHSCIONEJZ-SNVBAGLBSA-N 0 3 195.262 1.869 20 30 ADEDHN C=CCCN[C@@H](CCO)c1ccco1 308505732 491108935 /nfs/dbraw/zinc/10/89/35/491108935.db2.gz DYVPOHSCIONEJZ-JTQLQIEISA-N 0 3 195.262 1.869 20 30 ADEDHN C=CCN(C)CCOCC1CCC1 308504961 491108976 /nfs/dbraw/zinc/10/89/76/491108976.db2.gz YUAYBBALEWIXAJ-UHFFFAOYSA-N 0 3 183.295 1.921 20 30 ADEDHN C=CCC[C@@H](NCCO)c1ccco1 308516603 491109905 /nfs/dbraw/zinc/10/99/05/491109905.db2.gz NUPSGSIXWIVYLX-SNVBAGLBSA-N 0 3 195.262 1.869 20 30 ADEDHN C=CCC[C@H](NCCO)c1ccco1 308516601 491109934 /nfs/dbraw/zinc/10/99/34/491109934.db2.gz NUPSGSIXWIVYLX-JTQLQIEISA-N 0 3 195.262 1.869 20 30 ADEDHN C=CCCCCCNC1(C(N)=O)CC1 308523794 491110362 /nfs/dbraw/zinc/11/03/62/491110362.db2.gz VURZLLJEYPAWCA-UHFFFAOYSA-N 0 3 196.294 1.340 20 30 ADEDHN C=CC[C@H](CC)NCc1ccn(C)n1 308553961 491111495 /nfs/dbraw/zinc/11/14/95/491111495.db2.gz YQCSONLSHGIJEN-JTQLQIEISA-N 0 3 193.294 1.864 20 30 ADEDHN C=CC[C@@H](CC)NCc1ccn(C)n1 308553963 491111570 /nfs/dbraw/zinc/11/15/70/491111570.db2.gz YQCSONLSHGIJEN-SNVBAGLBSA-N 0 3 193.294 1.864 20 30 ADEDHN C=CC[C@@H](CC)NCc1cnnn1C 308581029 491112665 /nfs/dbraw/zinc/11/26/65/491112665.db2.gz GLASYYKNUHMSFF-SECBINFHSA-N 0 3 194.282 1.259 20 30 ADEDHN C=CC[C@H](CC)NCc1cnnn1C 308581030 491112704 /nfs/dbraw/zinc/11/27/04/491112704.db2.gz GLASYYKNUHMSFF-VIFPVBQESA-N 0 3 194.282 1.259 20 30 ADEDHN C=C(CC)CN[C@H](C(N)=O)C(C)(C)C 308610092 491114146 /nfs/dbraw/zinc/11/41/46/491114146.db2.gz QLVJYWPPTOXXCO-SECBINFHSA-N 0 3 198.310 1.442 20 30 ADEDHN C=CCNC(=O)CN[C@H]1CCC1(C)C 308642035 491115648 /nfs/dbraw/zinc/11/56/48/491115648.db2.gz FHBFHINKNVZIOU-VIFPVBQESA-N 0 3 196.294 1.067 20 30 ADEDHN C=CCNC(=O)CN[C@@H]1CCC1(C)C 308642034 491115652 /nfs/dbraw/zinc/11/56/52/491115652.db2.gz FHBFHINKNVZIOU-SECBINFHSA-N 0 3 196.294 1.067 20 30 ADEDHN N#CCCN[C@H]1CCO[C@H](C2CC2)C1 591760847 491120367 /nfs/dbraw/zinc/12/03/67/491120367.db2.gz FQRVNZSGRWLPAS-QWRGUYRKSA-N 0 3 194.278 1.447 20 30 ADEDHN N#CCCN[C@@H]1CCO[C@H](C2CC2)C1 591760846 491120369 /nfs/dbraw/zinc/12/03/69/491120369.db2.gz FQRVNZSGRWLPAS-MNOVXSKESA-N 0 3 194.278 1.447 20 30 ADEDHN N#CCCNCCC[C@@H]1CCCCO1 591760106 491120373 /nfs/dbraw/zinc/12/03/73/491120373.db2.gz ISEUFDZJTXZTNC-NSHDSACASA-N 0 3 196.294 1.839 20 30 ADEDHN N#CCCN[C@H]1CCO[C@@H](C2CC2)C1 591760848 491120385 /nfs/dbraw/zinc/12/03/85/491120385.db2.gz FQRVNZSGRWLPAS-WDEREUQCSA-N 0 3 194.278 1.447 20 30 ADEDHN N#CCCN[C@@H]1CCO[C@@H](C2CC2)C1 591760845 491120389 /nfs/dbraw/zinc/12/03/89/491120389.db2.gz FQRVNZSGRWLPAS-GHMZBOCLSA-N 0 3 194.278 1.447 20 30 ADEDHN N#CCCNCCC[C@H]1CCCCO1 591760105 491120393 /nfs/dbraw/zinc/12/03/93/491120393.db2.gz ISEUFDZJTXZTNC-LLVKDONJSA-N 0 3 196.294 1.839 20 30 ADEDHN C=C(Cl)CN[C@@H](C)[C@H](C)OC 161749266 1188780804 /nfs/dbraw/zinc/78/08/04/1188780804.db2.gz LUZYZKKFUGINRQ-YUMQZZPRSA-N 0 3 177.675 1.752 20 30 ADEDHN C=C(Cl)CN[C@H](C)[C@@H](C)OC 161749151 1188780871 /nfs/dbraw/zinc/78/08/71/1188780871.db2.gz LUZYZKKFUGINRQ-HTQZYQBOSA-N 0 3 177.675 1.752 20 30 ADEDHN C=C(Cl)CN[C@@H](C)[C@@H](C)OC 161749019 1188780935 /nfs/dbraw/zinc/78/09/35/1188780935.db2.gz LUZYZKKFUGINRQ-JGVFFNPUSA-N 0 3 177.675 1.752 20 30 ADEDHN C=C(Cl)CN[C@H](C)[C@H](C)OC 161749399 1188780956 /nfs/dbraw/zinc/78/09/56/1188780956.db2.gz LUZYZKKFUGINRQ-SFYZADRCSA-N 0 3 177.675 1.752 20 30 ADEDHN C=C(Cl)CN[C@H](COC)C1CC1 161731726 1188780980 /nfs/dbraw/zinc/78/09/80/1188780980.db2.gz QBLZGOPRCRVQIF-SECBINFHSA-N 0 3 189.686 1.754 20 30 ADEDHN CSCC[C@H](C)NCCC#N 228913772 1188789915 /nfs/dbraw/zinc/78/99/15/1188789915.db2.gz SLECRTQVTWDHLU-QMMMGPOBSA-N 0 3 172.297 1.631 20 30 ADEDHN CSCC[C@@H](C)NCCC#N 228913761 1188790092 /nfs/dbraw/zinc/79/00/92/1188790092.db2.gz SLECRTQVTWDHLU-MRVPVSSYSA-N 0 3 172.297 1.631 20 30 ADEDHN C#C[C@@H](C)NCc1ccc(C#N)c(C)c1 309148265 1188813023 /nfs/dbraw/zinc/81/30/23/1188813023.db2.gz VUNKCXBNKAHVQN-LLVKDONJSA-N 0 3 198.269 1.978 20 30 ADEDHN C#C[C@H](C)NCc1cccc2c[nH]nc12 309154191 1188813112 /nfs/dbraw/zinc/81/31/12/1188813112.db2.gz XBMYYLWPVVHZGB-VIFPVBQESA-N 0 3 199.257 1.674 20 30 ADEDHN C#C[C@@H](C)NCc1cccc2c[nH]nc12 309154190 1188813261 /nfs/dbraw/zinc/81/32/61/1188813261.db2.gz XBMYYLWPVVHZGB-SECBINFHSA-N 0 3 199.257 1.674 20 30 ADEDHN CO[C@@H]1CCC[C@H](N[C@@H](C)CC#N)C1 389255457 1188820399 /nfs/dbraw/zinc/82/03/99/1188820399.db2.gz GBJCHIRPMWPMGI-GARJFASQSA-N 0 3 196.294 1.836 20 30 ADEDHN CO[C@@H]1CCC[C@H](N[C@H](C)CC#N)C1 389255469 1188820548 /nfs/dbraw/zinc/82/05/48/1188820548.db2.gz GBJCHIRPMWPMGI-OUAUKWLOSA-N 0 3 196.294 1.836 20 30 ADEDHN CO[C@@H]1CCC[C@@H](N[C@@H](C)CC#N)C1 389255463 1188820693 /nfs/dbraw/zinc/82/06/93/1188820693.db2.gz GBJCHIRPMWPMGI-HBNTYKKESA-N 0 3 196.294 1.836 20 30 ADEDHN CO[C@@H]1CCC[C@@H](N[C@H](C)CC#N)C1 389255462 1188820764 /nfs/dbraw/zinc/82/07/64/1188820764.db2.gz GBJCHIRPMWPMGI-GMTAPVOTSA-N 0 3 196.294 1.836 20 30 ADEDHN C#CCN(C)CCc1ccccc1 34075844 697619498 /nfs/dbraw/zinc/61/94/98/697619498.db2.gz NISOCYUAQBTSBZ-UHFFFAOYSA-N 0 3 173.259 1.794 20 30 ADEDHN CC[C@@H](CC#N)NCCN1CCCC1 54127011 697621491 /nfs/dbraw/zinc/62/14/91/697621491.db2.gz IQFFUXQVASBFNX-NSHDSACASA-N 0 3 195.310 1.364 20 30 ADEDHN CC[C@H](CC#N)NCCN1CCCC1 54127013 697621889 /nfs/dbraw/zinc/62/18/89/697621889.db2.gz IQFFUXQVASBFNX-LLVKDONJSA-N 0 3 195.310 1.364 20 30 ADEDHN C=CCCN1CC(O)(C(C)C)C1 84376903 697628091 /nfs/dbraw/zinc/62/80/91/697628091.db2.gz JVDPPMKVYOKCIW-UHFFFAOYSA-N 0 3 169.268 1.265 20 30 ADEDHN CC[C@H](CC#N)N[C@@H](C)CCO 133111853 697642901 /nfs/dbraw/zinc/64/29/01/697642901.db2.gz JIQQFKYAOQGVGO-DTWKUNHWSA-N 0 3 170.256 1.039 20 30 ADEDHN C#C[C@@H](C)NCc1ccncc1C 160613885 697661059 /nfs/dbraw/zinc/66/10/59/697661059.db2.gz YXFVOXCPFKYSBV-SNVBAGLBSA-N 0 3 174.247 1.501 20 30 ADEDHN C#C[C@H](C)NCc1ccncc1C 160613754 697661086 /nfs/dbraw/zinc/66/10/86/697661086.db2.gz YXFVOXCPFKYSBV-JTQLQIEISA-N 0 3 174.247 1.501 20 30 ADEDHN C#CCCCN(C)Cc1cnn(C)c1 161077129 697663729 /nfs/dbraw/zinc/66/37/29/697663729.db2.gz PPDYZKGXHAIRSQ-UHFFFAOYSA-N 0 3 191.278 1.265 20 30 ADEDHN C#CCCCN1CCO[C@H](CC)C1 161092987 697663949 /nfs/dbraw/zinc/66/39/49/697663949.db2.gz OKJBDSWYLSAKCA-LLVKDONJSA-N 0 3 181.279 1.511 20 30 ADEDHN C#CCCCN1CCO[C@@H](CC)C1 161093123 697663988 /nfs/dbraw/zinc/66/39/88/697663988.db2.gz OKJBDSWYLSAKCA-NSHDSACASA-N 0 3 181.279 1.511 20 30 ADEDHN C#CCCCN1CCOC[C@@H]1CC 161127675 697665844 /nfs/dbraw/zinc/66/58/44/697665844.db2.gz QBFRHWRYPMYHCD-NSHDSACASA-N 0 3 181.279 1.511 20 30 ADEDHN C#CCCCN1CCOC[C@H]1CC 161127567 697666083 /nfs/dbraw/zinc/66/60/83/697666083.db2.gz QBFRHWRYPMYHCD-LLVKDONJSA-N 0 3 181.279 1.511 20 30 ADEDHN C#C[C@@H](C)NCc1ccn(C)c1 166388394 697672067 /nfs/dbraw/zinc/67/20/67/697672067.db2.gz NKTDPIALHRTNLE-SECBINFHSA-N 0 3 162.236 1.136 20 30 ADEDHN C#C[C@H](C)NCc1ccn(C)c1 166388301 697672088 /nfs/dbraw/zinc/67/20/88/697672088.db2.gz NKTDPIALHRTNLE-VIFPVBQESA-N 0 3 162.236 1.136 20 30 ADEDHN C#C[C@H](CC)NCc1cnccc1C 167252526 697676054 /nfs/dbraw/zinc/67/60/54/697676054.db2.gz AIVWAPONEBTNDF-GFCCVEGCSA-N 0 3 188.274 1.891 20 30 ADEDHN C#C[C@@H](CC)NCc1cnccc1C 167252621 697676242 /nfs/dbraw/zinc/67/62/42/697676242.db2.gz AIVWAPONEBTNDF-LBPRGKRZSA-N 0 3 188.274 1.891 20 30 ADEDHN C=CCCNCc1ncc(Cl)n1C 168743140 697677191 /nfs/dbraw/zinc/67/71/91/697677191.db2.gz PFVMWUUXAWAKNZ-UHFFFAOYSA-N 0 3 199.685 1.739 20 30 ADEDHN C#CCCCN[C@H](C)c1nccn1C 223808737 697687376 /nfs/dbraw/zinc/68/73/76/697687376.db2.gz AMIVFTVYDGKBEE-SNVBAGLBSA-N 0 3 191.278 1.484 20 30 ADEDHN C#CCCCN[C@@H](C)c1nccn1C 223808732 697687931 /nfs/dbraw/zinc/68/79/31/697687931.db2.gz AMIVFTVYDGKBEE-JTQLQIEISA-N 0 3 191.278 1.484 20 30 ADEDHN C=C(C)CCN1CC(O)(C(C)C)C1 229079150 697700785 /nfs/dbraw/zinc/70/07/85/697700785.db2.gz ZAMFDYFRMXJCKN-UHFFFAOYSA-N 0 3 183.295 1.655 20 30 ADEDHN C#CCCCN[C@H](C)CC#N 231669667 697705039 /nfs/dbraw/zinc/70/50/39/697705039.db2.gz PDQONTPVQSDOOG-SECBINFHSA-N 0 3 150.225 1.292 20 30 ADEDHN CO[C@@H]1CC[C@H](N[C@@H](C)CC#N)C1 231674822 697705195 /nfs/dbraw/zinc/70/51/95/697705195.db2.gz FBTXVSYAZMKSJL-LPEHRKFASA-N 0 3 182.267 1.446 20 30 ADEDHN CO[C@@H]1CC[C@@H](N[C@@H](C)CC#N)C1 231674816 697705200 /nfs/dbraw/zinc/70/52/00/697705200.db2.gz FBTXVSYAZMKSJL-IVZWLZJFSA-N 0 3 182.267 1.446 20 30 ADEDHN C#CCCCN[C@@H](C)CC#N 231669663 697705217 /nfs/dbraw/zinc/70/52/17/697705217.db2.gz PDQONTPVQSDOOG-VIFPVBQESA-N 0 3 150.225 1.292 20 30 ADEDHN C#C[C@@H](C)NCc1ccc(O)c(F)c1 232423603 697705565 /nfs/dbraw/zinc/70/55/65/697705565.db2.gz OAOIALRJCUZPPT-MRVPVSSYSA-N 0 3 193.221 1.643 20 30 ADEDHN C#CCN1CCC(CC#N)CC1 260658373 697718502 /nfs/dbraw/zinc/71/85/02/697718502.db2.gz WTBVJCUNILDROS-UHFFFAOYSA-N 0 3 162.236 1.245 20 30 ADEDHN CC[C@H](CC#N)N[C@H]1CC[C@H](OC)C1 300366062 697720040 /nfs/dbraw/zinc/72/00/40/697720040.db2.gz UZLOCBFPVKEXJW-VWYCJHECSA-N 0 3 196.294 1.836 20 30 ADEDHN C=C(Cl)CN[C@@]1(C)CCO[C@H]1C 300373743 697720072 /nfs/dbraw/zinc/72/00/72/697720072.db2.gz ZLIKWKKDWVBBTR-IUCAKERBSA-N 0 3 189.686 1.896 20 30 ADEDHN C#CCN(C)CCCSC 300893827 697720832 /nfs/dbraw/zinc/72/08/32/697720832.db2.gz UVJLNNDEHHRUIK-UHFFFAOYSA-N 0 3 157.282 1.305 20 30 ADEDHN C=C(Cl)CN[C@@H]1C[C@@H](C)O[C@H]1C 306551729 697730098 /nfs/dbraw/zinc/73/00/98/697730098.db2.gz JZJZVAZDXRBJAR-HRDYMLBCSA-N 0 3 189.686 1.894 20 30 ADEDHN C#CCN1CC[C@@H](c2ccco2)C1 306768742 697733488 /nfs/dbraw/zinc/73/34/88/697733488.db2.gz ZJGAVDRIVXTYHJ-SNVBAGLBSA-N 0 3 175.231 1.702 20 30 ADEDHN C[C@H]1CC[C@@H]1NCC1(C#N)CC1 307266322 697739817 /nfs/dbraw/zinc/73/98/17/697739817.db2.gz DDEUYZWTFFQRAZ-IUCAKERBSA-N 0 3 164.252 1.678 20 30 ADEDHN C[C@@H]1CC[C@H]1NCC1(C#N)CC1 307266323 697740004 /nfs/dbraw/zinc/74/00/04/697740004.db2.gz DDEUYZWTFFQRAZ-RKDXNWHRSA-N 0 3 164.252 1.678 20 30 ADEDHN C[C@H]1CC[C@H]1NCC1(C#N)CC1 307266321 697740079 /nfs/dbraw/zinc/74/00/79/697740079.db2.gz DDEUYZWTFFQRAZ-DTWKUNHWSA-N 0 3 164.252 1.678 20 30 ADEDHN C[C@H]1CC[C@@H]1NCC(C)(C)C#N 307519966 697745530 /nfs/dbraw/zinc/74/55/30/697745530.db2.gz OYAPWPZQJXFDOW-IUCAKERBSA-N 0 3 166.268 1.924 20 30 ADEDHN C[C@@H]1CC[C@H]1NCC(C)(C)C#N 307519968 697745616 /nfs/dbraw/zinc/74/56/16/697745616.db2.gz OYAPWPZQJXFDOW-RKDXNWHRSA-N 0 3 166.268 1.924 20 30 ADEDHN C[C@H]1CC[C@H]1NCC(C)(C)C#N 307519964 697745913 /nfs/dbraw/zinc/74/59/13/697745913.db2.gz OYAPWPZQJXFDOW-DTWKUNHWSA-N 0 3 166.268 1.924 20 30 ADEDHN c1nncn1N=C1CCC12CCC2 308334980 697768127 /nfs/dbraw/zinc/76/81/27/697768127.db2.gz NIAPGSRFYRWJEC-UHFFFAOYSA-N 0 3 176.223 1.446 20 30 ADEDHN C#CCN1CCCC[C@@H]1COCC 313218535 697776134 /nfs/dbraw/zinc/77/61/34/697776134.db2.gz KCAHXJNWEOAWGN-LLVKDONJSA-N 0 3 181.279 1.511 20 30 ADEDHN C#C[C@H](C)NCc1cccc2nccn12 309161628 697776301 /nfs/dbraw/zinc/77/63/01/697776301.db2.gz ZHHCIJUTJRYTRT-JTQLQIEISA-N 0 3 199.257 1.446 20 30 ADEDHN C#C[C@@H](C)NCc1cccc2nccn12 309161629 697776483 /nfs/dbraw/zinc/77/64/83/697776483.db2.gz ZHHCIJUTJRYTRT-SNVBAGLBSA-N 0 3 199.257 1.446 20 30 ADEDHN C#CCN1CCCC[C@H]1COCC 313218536 697776499 /nfs/dbraw/zinc/77/64/99/697776499.db2.gz KCAHXJNWEOAWGN-NSHDSACASA-N 0 3 181.279 1.511 20 30 ADEDHN N#CCCNC1CC2(CCC2)C1 334646095 697779610 /nfs/dbraw/zinc/77/96/10/697779610.db2.gz YLYUZFQICJQTHO-UHFFFAOYSA-N 0 3 164.252 1.822 20 30 ADEDHN C=C(Cl)CN[C@]1(CC)CCOC1 378845164 697788661 /nfs/dbraw/zinc/78/86/61/697788661.db2.gz RGXLQZKGORVRPW-SECBINFHSA-N 0 3 189.686 1.898 20 30 ADEDHN C=CC[C@H](CC)NCc1cnn(C)n1 378847625 697788894 /nfs/dbraw/zinc/78/88/94/697788894.db2.gz AZGRRBIALUBSRL-VIFPVBQESA-N 0 3 194.282 1.259 20 30 ADEDHN C=C(Cl)CN[C@@]1(CC)CCOC1 378845165 697788946 /nfs/dbraw/zinc/78/89/46/697788946.db2.gz RGXLQZKGORVRPW-VIFPVBQESA-N 0 3 189.686 1.898 20 30 ADEDHN C=CC[C@@H](CC)NCc1cnn(C)n1 378847623 697788986 /nfs/dbraw/zinc/78/89/86/697788986.db2.gz AZGRRBIALUBSRL-SECBINFHSA-N 0 3 194.282 1.259 20 30 ADEDHN c1nncn1N=C1CC[C@@H]1C1CC1 378855726 697790833 /nfs/dbraw/zinc/79/08/33/697790833.db2.gz KDURZEPIVRRUFB-MRVPVSSYSA-N 0 3 176.223 1.302 20 30 ADEDHN c1nncn1N=C1CC[C@H]1C1CC1 378855727 697790847 /nfs/dbraw/zinc/79/08/47/697790847.db2.gz KDURZEPIVRRUFB-QMMMGPOBSA-N 0 3 176.223 1.302 20 30 ADEDHN C#C[C@@H](C)N(C)CCOCC=C 378872771 697793881 /nfs/dbraw/zinc/79/38/81/697793881.db2.gz RZKUGAHWTUMLPD-SNVBAGLBSA-N 0 3 167.252 1.143 20 30 ADEDHN C#C[C@H](C)N(C)CCOCC=C 378872770 697794065 /nfs/dbraw/zinc/79/40/65/697794065.db2.gz RZKUGAHWTUMLPD-JTQLQIEISA-N 0 3 167.252 1.143 20 30 ADEDHN C#CCCCN[C@@H]1CCn2ccnc21 379072256 697797566 /nfs/dbraw/zinc/79/75/66/697797566.db2.gz AXFCJMRKWWAUGT-SNVBAGLBSA-N 0 3 189.262 1.331 20 30 ADEDHN C#CCCCN[C@H]1CCn2ccnc21 379072255 697797692 /nfs/dbraw/zinc/79/76/92/697797692.db2.gz AXFCJMRKWWAUGT-JTQLQIEISA-N 0 3 189.262 1.331 20 30 ADEDHN CCCC(C)=Nn1cnnc1 379183924 697798938 /nfs/dbraw/zinc/79/89/38/697798938.db2.gz QHQSMERXPNLNLR-UHFFFAOYSA-N 0 3 152.201 1.302 20 30 ADEDHN CC(C)CC=Nn1cnnc1 379266433 697802418 /nfs/dbraw/zinc/80/24/18/697802418.db2.gz RJDXUPJWBKOEFX-UHFFFAOYSA-N 0 3 152.201 1.158 20 30 ADEDHN C[C@H](C#N)CN(C)C[Si](C)(C)C 379315749 697809557 /nfs/dbraw/zinc/80/95/57/697809557.db2.gz UPSMVGKDDMHYKK-SECBINFHSA-N 0 3 184.359 1.955 20 30 ADEDHN C[C@@H](C#N)CN(C)C[Si](C)(C)C 379315750 697809946 /nfs/dbraw/zinc/80/99/46/697809946.db2.gz UPSMVGKDDMHYKK-VIFPVBQESA-N 0 3 184.359 1.955 20 30 ADEDHN C=CCN(C)CCC(=O)C(C)C 379316237 697810278 /nfs/dbraw/zinc/81/02/78/697810278.db2.gz XNEZJTKZUGQFSH-UHFFFAOYSA-N 0 3 169.268 1.719 20 30 ADEDHN CC(CC1CC1)=Nn1cnnc1 379323458 697816707 /nfs/dbraw/zinc/81/67/07/697816707.db2.gz QCHVBHXLDSDOAI-UHFFFAOYSA-N 0 3 164.212 1.302 20 30 ADEDHN C=CCN(C)CCC(=O)C1CC1 379333814 697827608 /nfs/dbraw/zinc/82/76/08/697827608.db2.gz NEGVXFVWESHTOQ-UHFFFAOYSA-N 0 3 167.252 1.473 20 30 ADEDHN C#CC(C)(C)N(C)CCCC#N 379335255 697829184 /nfs/dbraw/zinc/82/91/84/697829184.db2.gz SJQCODSHYQCAPI-UHFFFAOYSA-N 0 3 164.252 1.634 20 30 ADEDHN C#CCN(CCSCC)C1CC1 379337371 697830574 /nfs/dbraw/zinc/83/05/74/697830574.db2.gz WXAYATFFPDWOKK-UHFFFAOYSA-N 0 3 183.320 1.837 20 30 ADEDHN CCCCC(C)=Nn1cnnc1 379339006 697832367 /nfs/dbraw/zinc/83/23/67/697832367.db2.gz UNYQBLCLTYAJNW-UHFFFAOYSA-N 0 3 166.228 1.692 20 30 ADEDHN CCCCCCCN(C)CC(N)=O 379374129 697850349 /nfs/dbraw/zinc/85/03/49/697850349.db2.gz MMUAUXXZXZYTFI-UHFFFAOYSA-N 0 3 186.299 1.374 20 30 ADEDHN CC(CCC(C)C)=Nn1cnnc1 379388302 697864247 /nfs/dbraw/zinc/86/42/47/697864247.db2.gz JFRDUMPAHWTTQE-UHFFFAOYSA-N 0 3 180.255 1.938 20 30 ADEDHN C[C@@]1(C=Nn2cnnc2)CCCS1 379390660 697866153 /nfs/dbraw/zinc/86/61/53/697866153.db2.gz OHNMNVHYBUDGKG-QMMMGPOBSA-N 0 3 196.279 1.398 20 30 ADEDHN C[C@]1(C=Nn2cnnc2)CCCS1 379390659 697866219 /nfs/dbraw/zinc/86/62/19/697866219.db2.gz OHNMNVHYBUDGKG-MRVPVSSYSA-N 0 3 196.279 1.398 20 30 ADEDHN C#C[C@H](NCC(=C)C)[C@@H]1CCCO1 379393681 697868951 /nfs/dbraw/zinc/86/89/51/697868951.db2.gz VIUJRQWKJGPEGG-QWRGUYRKSA-N 0 3 179.263 1.333 20 30 ADEDHN C#C[C@@H](NCC(=C)C)[C@@H]1CCCO1 379393680 697868957 /nfs/dbraw/zinc/86/89/57/697868957.db2.gz VIUJRQWKJGPEGG-MNOVXSKESA-N 0 3 179.263 1.333 20 30 ADEDHN C#C[C@@H](NCC(=C)C)[C@H]1CCCO1 379393679 697868997 /nfs/dbraw/zinc/86/89/97/697868997.db2.gz VIUJRQWKJGPEGG-GHMZBOCLSA-N 0 3 179.263 1.333 20 30 ADEDHN C#C[C@H](NCC(=C)C)[C@H]1CCCO1 379393682 697869034 /nfs/dbraw/zinc/86/90/34/697869034.db2.gz VIUJRQWKJGPEGG-WDEREUQCSA-N 0 3 179.263 1.333 20 30 ADEDHN C#C[C@@H](C)N(C)CCOCC(C)C 379395585 697870962 /nfs/dbraw/zinc/87/09/62/697870962.db2.gz ZZSXUYBIGKVIPZ-LLVKDONJSA-N 0 3 183.295 1.613 20 30 ADEDHN C#C[C@H](C)N(C)CCOCC(C)C 379395586 697870940 /nfs/dbraw/zinc/87/09/40/697870940.db2.gz ZZSXUYBIGKVIPZ-NSHDSACASA-N 0 3 183.295 1.613 20 30 ADEDHN C#CCN(CC)CCCC(=O)CC 379398620 697873243 /nfs/dbraw/zinc/87/32/43/697873243.db2.gz WVHUTIQXSCZDRR-UHFFFAOYSA-N 0 3 181.279 1.701 20 30 ADEDHN C=C(C)CCN(CC)CC(=O)NC 379407361 697882591 /nfs/dbraw/zinc/88/25/91/697882591.db2.gz YMAZUEFNTSYSGQ-UHFFFAOYSA-N 0 3 184.283 1.021 20 30 ADEDHN CON=Cc1ccc(N(C)C)cc1 379411631 697886982 /nfs/dbraw/zinc/88/69/82/697886982.db2.gz IPPMOOWFOJYITQ-UHFFFAOYSA-N 0 3 178.235 1.733 20 30 ADEDHN C#CCN(CC)C[C@@H]1CCC=CO1 379415122 697891101 /nfs/dbraw/zinc/89/11/01/697891101.db2.gz PKAHYYQXTUXRCB-NSHDSACASA-N 0 3 179.263 1.634 20 30 ADEDHN C#CCN(C)CCc1cccnc1 379415867 697891214 /nfs/dbraw/zinc/89/12/14/697891214.db2.gz QIBVYQKPGOJGQN-UHFFFAOYSA-N 0 3 174.247 1.189 20 30 ADEDHN C#CCN(CC)C[C@H]1CCC=CO1 379415121 697891232 /nfs/dbraw/zinc/89/12/32/697891232.db2.gz PKAHYYQXTUXRCB-LLVKDONJSA-N 0 3 179.263 1.634 20 30 ADEDHN C#CCN(CC)CC1=CCCOC1 379419537 697894282 /nfs/dbraw/zinc/89/42/82/697894282.db2.gz YKSVFMSENAWKJB-UHFFFAOYSA-N 0 3 179.263 1.288 20 30 ADEDHN C=CCNN=C(C)c1ccc(N)cc1 379509875 697897655 /nfs/dbraw/zinc/89/76/55/697897655.db2.gz WAJNCPLEGZUSHB-UHFFFAOYSA-N 0 3 189.262 1.768 20 30 ADEDHN CCCNN=C(C)c1ccc(N)cc1 379577578 697901221 /nfs/dbraw/zinc/90/12/21/697901221.db2.gz RFRLTSHKNYTEQX-UHFFFAOYSA-N 0 3 191.278 1.992 20 30 ADEDHN C#C[C@@H](NCC=C(C)C)[C@@H]1CCCO1 379585939 697901940 /nfs/dbraw/zinc/90/19/40/697901940.db2.gz QEFPADNINBPMIR-NEPJUHHUSA-N 0 3 193.290 1.723 20 30 ADEDHN C#C[C@@H](NCC=C(C)C)[C@H]1CCCO1 379585944 697902084 /nfs/dbraw/zinc/90/20/84/697902084.db2.gz QEFPADNINBPMIR-VXGBXAGGSA-N 0 3 193.290 1.723 20 30 ADEDHN C#C[C@H](NCC=C(C)C)[C@@H]1CCCO1 379585942 697902093 /nfs/dbraw/zinc/90/20/93/697902093.db2.gz QEFPADNINBPMIR-RYUDHWBXSA-N 0 3 193.290 1.723 20 30 ADEDHN C#C[C@H](NCC=C(C)C)[C@H]1CCCO1 379585941 697902105 /nfs/dbraw/zinc/90/21/05/697902105.db2.gz QEFPADNINBPMIR-NWDGAFQWSA-N 0 3 193.290 1.723 20 30 ADEDHN C#C[C@@H](NCC(=C)CC)[C@H]1CCCO1 379607135 697904654 /nfs/dbraw/zinc/90/46/54/697904654.db2.gz QXKLYVNNDTYYKE-VXGBXAGGSA-N 0 3 193.290 1.723 20 30 ADEDHN C#C[C@@H](NCC(=C)CC)[C@@H]1CCCO1 379607131 697904743 /nfs/dbraw/zinc/90/47/43/697904743.db2.gz QXKLYVNNDTYYKE-NEPJUHHUSA-N 0 3 193.290 1.723 20 30 ADEDHN C#C[C@H](NCC(=C)CC)[C@H]1CCCO1 379607133 697904847 /nfs/dbraw/zinc/90/48/47/697904847.db2.gz QXKLYVNNDTYYKE-NWDGAFQWSA-N 0 3 193.290 1.723 20 30 ADEDHN C#C[C@H](NCC(=C)CC)[C@@H]1CCCO1 379607134 697904856 /nfs/dbraw/zinc/90/48/56/697904856.db2.gz QXKLYVNNDTYYKE-RYUDHWBXSA-N 0 3 193.290 1.723 20 30 ADEDHN N#CCCCNCc1ccc(F)nc1 379622441 697905874 /nfs/dbraw/zinc/90/58/74/697905874.db2.gz GUKAJNHJEVTVHO-UHFFFAOYSA-N 0 3 193.225 1.614 20 30 ADEDHN C=CCNC(C)(C)C(=O)N1CCCC1 379619808 697906077 /nfs/dbraw/zinc/90/60/77/697906077.db2.gz DBEJRUKREHNCGF-UHFFFAOYSA-N 0 3 196.294 1.163 20 30 ADEDHN C=C[C@H](CO)[NH2+]Cc1ccccc1[O-] 379622541 697906163 /nfs/dbraw/zinc/90/61/63/697906163.db2.gz HBGIKMQWSHZKTM-SNVBAGLBSA-N 0 3 193.246 1.029 20 30 ADEDHN C=C(C)CNCc1ccc(F)nc1 381872392 697915422 /nfs/dbraw/zinc/91/54/22/697915422.db2.gz YMGGZZFYOBXOHC-UHFFFAOYSA-N 0 3 180.226 1.886 20 30 ADEDHN C#CCN(CCC(C)(C)O)C1CC1 382047666 697917682 /nfs/dbraw/zinc/91/76/82/697917682.db2.gz XIDLYVOAKQIXQY-UHFFFAOYSA-N 0 3 181.279 1.245 20 30 ADEDHN C#CCN(CC)CCOCC=C 382179088 697920800 /nfs/dbraw/zinc/92/08/00/697920800.db2.gz YVKFNVUCHQXRRF-UHFFFAOYSA-N 0 3 167.252 1.144 20 30 ADEDHN CSC(C)(C)CC=Nn1cnnc1 382335876 697922971 /nfs/dbraw/zinc/92/29/71/697922971.db2.gz YCOPTGQTYKUVAG-UHFFFAOYSA-N 0 3 198.295 1.644 20 30 ADEDHN C#CCN(C)CCC(=O)OC(C)(C)C 383838195 697926876 /nfs/dbraw/zinc/92/68/76/697926876.db2.gz OAZDGKHTWIMFFI-UHFFFAOYSA-N 0 3 197.278 1.283 20 30 ADEDHN C#C[C@](C)(CC)NCc1cncn1C 384136529 697927259 /nfs/dbraw/zinc/92/72/59/697927259.db2.gz CDBGIQONXQQNRA-LLVKDONJSA-N 0 3 191.278 1.312 20 30 ADEDHN C#C[C@@](C)(CC)NCc1cnn(C)c1 384146440 697927337 /nfs/dbraw/zinc/92/73/37/697927337.db2.gz FSYQUFYEKOGDOW-NSHDSACASA-N 0 3 191.278 1.312 20 30 ADEDHN C#C[C@@](C)(CC)NCc1cncn1C 384136530 697927480 /nfs/dbraw/zinc/92/74/80/697927480.db2.gz CDBGIQONXQQNRA-NSHDSACASA-N 0 3 191.278 1.312 20 30 ADEDHN C#C[C@](C)(CC)NCc1cnn(C)c1 384146438 697927509 /nfs/dbraw/zinc/92/75/09/697927509.db2.gz FSYQUFYEKOGDOW-LLVKDONJSA-N 0 3 191.278 1.312 20 30 ADEDHN C#C[C@](C)(CC)NCc1cccnc1 384172246 697927843 /nfs/dbraw/zinc/92/78/43/697927843.db2.gz NDGFFYPRCVPSOZ-GFCCVEGCSA-N 0 3 188.274 1.973 20 30 ADEDHN C#C[C@@](C)(CC)NCc1cnc[nH]1 384184067 697928590 /nfs/dbraw/zinc/92/85/90/697928590.db2.gz RLKPBKYCQAFHMG-JTQLQIEISA-N 0 3 177.251 1.301 20 30 ADEDHN C#C[C@@](C)(CC)NCc1cccnc1 384172250 697928665 /nfs/dbraw/zinc/92/86/65/697928665.db2.gz NDGFFYPRCVPSOZ-LBPRGKRZSA-N 0 3 188.274 1.973 20 30 ADEDHN C#C[C@](C)(CC)NCc1cnc[nH]1 384184068 697928728 /nfs/dbraw/zinc/92/87/28/697928728.db2.gz RLKPBKYCQAFHMG-SNVBAGLBSA-N 0 3 177.251 1.301 20 30 ADEDHN C#C[C@@](C)(CC)NCc1ccncc1 384190258 697928978 /nfs/dbraw/zinc/92/89/78/697928978.db2.gz VDZJNQORAXDETH-LBPRGKRZSA-N 0 3 188.274 1.973 20 30 ADEDHN C#C[C@](C)(CC)NCc1ccncc1 384190257 697929166 /nfs/dbraw/zinc/92/91/66/697929166.db2.gz VDZJNQORAXDETH-GFCCVEGCSA-N 0 3 188.274 1.973 20 30 ADEDHN C=CCOCCN1CCC(C#N)CC1 385433446 697934429 /nfs/dbraw/zinc/93/44/29/697934429.db2.gz OBFFEOHBPBQQMU-UHFFFAOYSA-N 0 3 194.278 1.425 20 30 ADEDHN CC[C@@H]1C[C@H]1CN[C@H](C)CC#N 387853166 697939020 /nfs/dbraw/zinc/93/90/20/697939020.db2.gz SHQDSZSRYRHYNJ-BBBLOLIVSA-N 0 3 166.268 1.924 20 30 ADEDHN CC[C@@H]1C[C@H]1CN[C@@H](C)CC#N 387853165 697939145 /nfs/dbraw/zinc/93/91/45/697939145.db2.gz SHQDSZSRYRHYNJ-AEJSXWLSSA-N 0 3 166.268 1.924 20 30 ADEDHN CCCCC=Nn1cnnc1 388108557 697941882 /nfs/dbraw/zinc/94/18/82/697941882.db2.gz ZENVGKIGENBVKN-UHFFFAOYSA-N 0 3 152.201 1.302 20 30 ADEDHN CC(C)(C)CC=Nn1cnnc1 388438681 697965412 /nfs/dbraw/zinc/96/54/12/697965412.db2.gz RDTJLRJJZRQCCR-UHFFFAOYSA-N 0 3 166.228 1.548 20 30 ADEDHN C#C[C@H](C)N(C)CCOC(C)C 388471390 697967638 /nfs/dbraw/zinc/96/76/38/697967638.db2.gz MVFYVFYJGOORTR-JTQLQIEISA-N 0 3 169.268 1.365 20 30 ADEDHN C#C[C@@H](C)N(C)CCOC(C)C 388471392 697967924 /nfs/dbraw/zinc/96/79/24/697967924.db2.gz MVFYVFYJGOORTR-SNVBAGLBSA-N 0 3 169.268 1.365 20 30 ADEDHN C(CCC1CC1)=Nn1cnnc1 388514958 697972303 /nfs/dbraw/zinc/97/23/03/697972303.db2.gz TYBQOCCQCCMYLT-UHFFFAOYSA-N 0 3 164.212 1.302 20 30 ADEDHN C#CCCCN(C)Cc1cn[nH]c1 388642609 697983870 /nfs/dbraw/zinc/98/38/70/697983870.db2.gz PCBHIWGUSNFAIH-UHFFFAOYSA-N 0 3 177.251 1.255 20 30 ADEDHN C#C[C@H](C)N(C)CCOCC(F)F 388667919 697985974 /nfs/dbraw/zinc/98/59/74/697985974.db2.gz XCQHFUFWJIQXLN-QMMMGPOBSA-N 0 3 191.221 1.222 20 30 ADEDHN C[C@@H](C[C@H]1CCOC1)NCCC#N 388699349 697987884 /nfs/dbraw/zinc/98/78/84/697987884.db2.gz MSVYBRBKWJKOIE-VHSXEESVSA-N 0 3 182.267 1.305 20 30 ADEDHN C[C@H](C[C@H]1CCOC1)NCCC#N 388699343 697987892 /nfs/dbraw/zinc/98/78/92/697987892.db2.gz MSVYBRBKWJKOIE-NXEZZACHSA-N 0 3 182.267 1.305 20 30 ADEDHN C[C@@H](C[C@@H]1CCOC1)NCCC#N 388699345 697988044 /nfs/dbraw/zinc/98/80/44/697988044.db2.gz MSVYBRBKWJKOIE-UWVGGRQHSA-N 0 3 182.267 1.305 20 30 ADEDHN C#C[C@H](C)N(C)CCC(C)(C)C#N 388700355 697988337 /nfs/dbraw/zinc/98/83/37/697988337.db2.gz NBNWNEUOTZDWKN-JTQLQIEISA-N 0 3 178.279 1.880 20 30 ADEDHN C#C[C@@H](C)N(C)CCC(C)(C)C#N 388700356 697988574 /nfs/dbraw/zinc/98/85/74/697988574.db2.gz NBNWNEUOTZDWKN-SNVBAGLBSA-N 0 3 178.279 1.880 20 30 ADEDHN C[C@H](C[C@@H]1CCOC1)NCCC#N 388699350 697988744 /nfs/dbraw/zinc/98/87/44/697988744.db2.gz MSVYBRBKWJKOIE-ZJUUUORDSA-N 0 3 182.267 1.305 20 30 ADEDHN C#C[C@@H](C)N(C)CCOCCCC 388724348 697990147 /nfs/dbraw/zinc/99/01/47/697990147.db2.gz SZAUWSOHSMODRM-LLVKDONJSA-N 0 3 183.295 1.757 20 30 ADEDHN C#C[C@H](C)N(C)CCOCCCC 388724350 697990338 /nfs/dbraw/zinc/99/03/38/697990338.db2.gz SZAUWSOHSMODRM-NSHDSACASA-N 0 3 183.295 1.757 20 30 ADEDHN C=CCCN(C)c1ccnc(CO)c1 388751461 697992703 /nfs/dbraw/zinc/99/27/03/697992703.db2.gz XNBNGUXEKTZOCB-UHFFFAOYSA-N 0 3 192.262 1.586 20 30 ADEDHN C=CCCCNCc1cn(C)cn1 388874690 698001290 /nfs/dbraw/zinc/00/12/90/698001290.db2.gz HPSPYXUFZPZLJZ-UHFFFAOYSA-N 0 3 179.267 1.476 20 30 ADEDHN C#C[C@H](CC)NCc1cccnc1C 389198796 698004349 /nfs/dbraw/zinc/00/43/49/698004349.db2.gz CECVNEAEZSNIGJ-GFCCVEGCSA-N 0 3 188.274 1.891 20 30 ADEDHN C#C[C@@H](CC)NCc1cccnc1C 389198798 698004595 /nfs/dbraw/zinc/00/45/95/698004595.db2.gz CECVNEAEZSNIGJ-LBPRGKRZSA-N 0 3 188.274 1.891 20 30 ADEDHN C[C@H](O)CCCN1CCC(C#N)CC1 389235124 698005482 /nfs/dbraw/zinc/00/54/82/698005482.db2.gz VVHAUBVOGUBAQK-JTQLQIEISA-N 0 3 196.294 1.383 20 30 ADEDHN C#CCN[C@@H](CCO)c1ccccc1 389227631 698005676 /nfs/dbraw/zinc/00/56/76/698005676.db2.gz RHNKLDOXMQOQQB-LBPRGKRZSA-N 0 3 189.258 1.333 20 30 ADEDHN C[C@@H](O)CCCN1CCC(C#N)CC1 389235125 698005678 /nfs/dbraw/zinc/00/56/78/698005678.db2.gz VVHAUBVOGUBAQK-SNVBAGLBSA-N 0 3 196.294 1.383 20 30 ADEDHN C#CCN[C@H](CCO)c1ccccc1 389227630 698005726 /nfs/dbraw/zinc/00/57/26/698005726.db2.gz RHNKLDOXMQOQQB-GFCCVEGCSA-N 0 3 189.258 1.333 20 30 ADEDHN C#CCCCCNCc1cn(C)cn1 389238943 698005807 /nfs/dbraw/zinc/00/58/07/698005807.db2.gz XIAFNMZPJVXJRY-UHFFFAOYSA-N 0 3 191.278 1.313 20 30 ADEDHN Cn1cnc(CNCCCCC#N)c1 389283647 698007223 /nfs/dbraw/zinc/00/72/23/698007223.db2.gz TYWQYTPLFGYROV-UHFFFAOYSA-N 0 3 192.266 1.204 20 30 ADEDHN N#CCC1(CNCc2c[nH]cn2)CC1 389281425 698007370 /nfs/dbraw/zinc/00/73/70/698007370.db2.gz RYMYEHALFFAWIQ-UHFFFAOYSA-N 0 3 190.250 1.193 20 30 ADEDHN N#CCC1(CNCc2cnc[nH]2)CC1 389281425 698007372 /nfs/dbraw/zinc/00/73/72/698007372.db2.gz RYMYEHALFFAWIQ-UHFFFAOYSA-N 0 3 190.250 1.193 20 30 ADEDHN C[C@H](CC1CCOCC1)NCCC#N 389288137 698007868 /nfs/dbraw/zinc/00/78/68/698007868.db2.gz XCYOABGUYISLHH-SNVBAGLBSA-N 0 3 196.294 1.695 20 30 ADEDHN C[C@@H](CC1CCOCC1)NCCC#N 389288136 698007911 /nfs/dbraw/zinc/00/79/11/698007911.db2.gz XCYOABGUYISLHH-JTQLQIEISA-N 0 3 196.294 1.695 20 30 ADEDHN C#C[C@H](C)NCc1n[nH]c2ccccc12 389584284 698010102 /nfs/dbraw/zinc/01/01/02/698010102.db2.gz IUESQPYSIQXBIW-VIFPVBQESA-N 0 3 199.257 1.674 20 30 ADEDHN C#C[C@H](C)NCc1[nH]nc2ccccc12 389584284 698010107 /nfs/dbraw/zinc/01/01/07/698010107.db2.gz IUESQPYSIQXBIW-VIFPVBQESA-N 0 3 199.257 1.674 20 30 ADEDHN C#C[C@@H](C)NCc1[nH]nc2ccccc12 389584279 698010402 /nfs/dbraw/zinc/01/04/02/698010402.db2.gz IUESQPYSIQXBIW-SECBINFHSA-N 0 3 199.257 1.674 20 30 ADEDHN C#C[C@@H](C)NCc1n[nH]c2ccccc12 389584279 698010400 /nfs/dbraw/zinc/01/04/00/698010400.db2.gz IUESQPYSIQXBIW-SECBINFHSA-N 0 3 199.257 1.674 20 30 ADEDHN CC(C)NC[C@H](C#N)CCC#N 393337587 698016575 /nfs/dbraw/zinc/01/65/75/698016575.db2.gz LNRLTYJHAGOLDE-VIFPVBQESA-N 0 3 165.240 1.428 20 30 ADEDHN CC(C)NC[C@@H](C#N)CCC#N 393337586 698016640 /nfs/dbraw/zinc/01/66/40/698016640.db2.gz LNRLTYJHAGOLDE-SECBINFHSA-N 0 3 165.240 1.428 20 30 ADEDHN C#C[C@@H](NCCCC#N)[C@H]1CCCO1 393677711 698020872 /nfs/dbraw/zinc/02/08/72/698020872.db2.gz IVNICSRAXPHMOG-GHMZBOCLSA-N 0 3 192.262 1.061 20 30 ADEDHN C#C[C@H](NCCCC#N)[C@@H]1CCCO1 393677713 698020973 /nfs/dbraw/zinc/02/09/73/698020973.db2.gz IVNICSRAXPHMOG-QWRGUYRKSA-N 0 3 192.262 1.061 20 30 ADEDHN C=CCCCCNCc1cn(C)cn1 393674771 698021003 /nfs/dbraw/zinc/02/10/03/698021003.db2.gz SMZWZJXPSUQVIB-UHFFFAOYSA-N 0 3 193.294 1.866 20 30 ADEDHN C#C[C@@H](NCCCC#N)[C@@H]1CCCO1 393677712 698021037 /nfs/dbraw/zinc/02/10/37/698021037.db2.gz IVNICSRAXPHMOG-MNOVXSKESA-N 0 3 192.262 1.061 20 30 ADEDHN C#C[C@H](NCCCC#N)[C@H]1CCCO1 393677714 698021133 /nfs/dbraw/zinc/02/11/33/698021133.db2.gz IVNICSRAXPHMOG-WDEREUQCSA-N 0 3 192.262 1.061 20 30 ADEDHN C#C[C@@H](C)N(C)CCOC1CCC1 393712831 698023788 /nfs/dbraw/zinc/02/37/88/698023788.db2.gz YAKPZGGDCHGKDV-SNVBAGLBSA-N 0 3 181.279 1.509 20 30 ADEDHN C#C[C@H](C)N(C)CCOC1CCC1 393712830 698023867 /nfs/dbraw/zinc/02/38/67/698023867.db2.gz YAKPZGGDCHGKDV-JTQLQIEISA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCN(C)CCOCCC(C)C 393715893 698024672 /nfs/dbraw/zinc/02/46/72/698024672.db2.gz RAYNAKCSAANCLA-UHFFFAOYSA-N 0 3 183.295 1.614 20 30 ADEDHN CC(CC1CCC1)=Nn1cnnc1 393717100 698025219 /nfs/dbraw/zinc/02/52/19/698025219.db2.gz WWAMABCWLWVEFN-UHFFFAOYSA-N 0 3 178.239 1.692 20 30 ADEDHN C=C[C@@H](C)NCc1ccc(F)nc1 393721870 698026817 /nfs/dbraw/zinc/02/68/17/698026817.db2.gz ZCGUCRHYYPTLIQ-MRVPVSSYSA-N 0 3 180.226 1.885 20 30 ADEDHN C=C[C@H](C)NCc1ccc(F)nc1 393721871 698026838 /nfs/dbraw/zinc/02/68/38/698026838.db2.gz ZCGUCRHYYPTLIQ-QMMMGPOBSA-N 0 3 180.226 1.885 20 30 ADEDHN C=C(Cl)CN[C@H](CO)C(C)(C)C 393980161 698029175 /nfs/dbraw/zinc/02/91/75/698029175.db2.gz MUVIEZWDZUCAHZ-MRVPVSSYSA-N 0 3 191.702 1.736 20 30 ADEDHN C=C(Cl)CN[C@@H](CO)C(C)(C)C 393980162 698029215 /nfs/dbraw/zinc/02/92/15/698029215.db2.gz MUVIEZWDZUCAHZ-QMMMGPOBSA-N 0 3 191.702 1.736 20 30 ADEDHN C#CCCCNCc1ncc(C)s1 394743782 698031825 /nfs/dbraw/zinc/03/18/25/698031825.db2.gz IYXFLUUWMHTHRY-UHFFFAOYSA-N 0 3 194.303 1.955 20 30 ADEDHN C#C[C@@](C)(CC)NC(COC)COC 395347914 698034336 /nfs/dbraw/zinc/03/43/36/698034336.db2.gz FMVAZHARANRZCS-NSHDSACASA-N 0 3 199.294 1.039 20 30 ADEDHN C#C[C@](C)(CC)NC(COC)COC 395347912 698034339 /nfs/dbraw/zinc/03/43/39/698034339.db2.gz FMVAZHARANRZCS-LLVKDONJSA-N 0 3 199.294 1.039 20 30 ADEDHN C=CC(C)(C)CNCc1cnccn1 395375729 698034421 /nfs/dbraw/zinc/03/44/21/698034421.db2.gz ICVXEIFYMHOHGR-UHFFFAOYSA-N 0 3 191.278 1.778 20 30 ADEDHN CCNC(=NOC1CCCC1)NCC 395849605 698035565 /nfs/dbraw/zinc/03/55/65/698035565.db2.gz NWTDJEVQJHXPTK-UHFFFAOYSA-N 0 3 199.298 1.436 20 30 ADEDHN CC1CC(NC[C@@H](C#N)CCC#N)C1 591748035 698044949 /nfs/dbraw/zinc/04/49/49/698044949.db2.gz OKWKHEKWBKPKHS-HSOILSAZSA-N 0 3 191.278 1.818 20 30 ADEDHN CCO[C@@H](CCNCCC#N)C(C)C 591747979 698044970 /nfs/dbraw/zinc/04/49/70/698044970.db2.gz UBRJCVMNTFQUOU-NSHDSACASA-N 0 3 198.310 1.941 20 30 ADEDHN CCO[C@H](CCNCCC#N)C(C)C 591747978 698044975 /nfs/dbraw/zinc/04/49/75/698044975.db2.gz UBRJCVMNTFQUOU-LLVKDONJSA-N 0 3 198.310 1.941 20 30 ADEDHN C#CCCN1CCOC(C)(C)[C@@H]1C 606255718 698047402 /nfs/dbraw/zinc/04/74/02/698047402.db2.gz DKKGEAVBJBSCCL-JTQLQIEISA-N 0 3 181.279 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169.268 1.409 20 30 ADEDHN C=C1CCN(C[C@H]2COCCO2)CC1 335639139 166146072 /nfs/dbraw/zinc/14/60/72/166146072.db2.gz KSTBWJZRLFZEJN-NSHDSACASA-N 0 3 197.278 1.054 20 30 ADEDHN C=C1CCN(C[C@@H]2COCCO2)CC1 335639138 166146544 /nfs/dbraw/zinc/14/65/44/166146544.db2.gz KSTBWJZRLFZEJN-LLVKDONJSA-N 0 3 197.278 1.054 20 30 ADEDHN C=C1CCN(CC[C@@H](C)O)CC1 335640786 166147028 /nfs/dbraw/zinc/14/70/28/166147028.db2.gz UMLJSINCCDXJSY-SNVBAGLBSA-N 0 3 169.268 1.409 20 30 ADEDHN C=C1CCN(CCC2(O)CCC2)CC1 335635924 166147827 /nfs/dbraw/zinc/14/78/27/166147827.db2.gz ZGMWIRPILNTIEO-UHFFFAOYSA-N 0 3 195.306 1.944 20 30 ADEDHN C=CCCN1CC[C@H](F)C1 334703424 166167665 /nfs/dbraw/zinc/16/76/65/166167665.db2.gz UWMIIJQXFUQIPJ-QMMMGPOBSA-N 0 3 143.205 1.606 20 30 ADEDHN C=CCCN1CCn2cccc2C1 67736668 166168170 /nfs/dbraw/zinc/16/81/70/166168170.db2.gz KBAIXLWWNLAQPR-UHFFFAOYSA-N 0 3 176.263 1.880 20 30 ADEDHN C=CCCN1CC[C@@H](F)C1 334703413 166168600 /nfs/dbraw/zinc/16/86/00/166168600.db2.gz 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CCC(C#N)C(=O)N(C)C[C@@H](C)C#N 44826477 343270149 /nfs/dbraw/zinc/27/01/49/343270149.db2.gz ZRMKFULSBSNVCJ-DTWKUNHWSA-N 0 3 193.250 1.154 20 30 ADEDHN CCC(C#N)C(=O)N(C)C[C@H](C)C#N 44826479 343270206 /nfs/dbraw/zinc/27/02/06/343270206.db2.gz ZRMKFULSBSNVCJ-RKDXNWHRSA-N 0 3 193.250 1.154 20 30 ADEDHN CC(C#N)C(=O)NC1(C)CCCCC1 45047052 343270549 /nfs/dbraw/zinc/27/05/49/343270549.db2.gz DYUXZQRTWHALLI-SECBINFHSA-N 0 3 194.278 1.985 20 30 ADEDHN CC(C#N)C(=O)NC[C@@H]1CC=CCC1 45647513 343271882 /nfs/dbraw/zinc/27/18/82/343271882.db2.gz CRLIZCLJVKEBTG-NXEZZACHSA-N 0 3 192.262 1.619 20 30 ADEDHN CC(C#N)C(=O)NC[C@H]1CC=CCC1 45647509 343272061 /nfs/dbraw/zinc/27/20/61/343272061.db2.gz CRLIZCLJVKEBTG-ZJUUUORDSA-N 0 3 192.262 1.619 20 30 ADEDHN C=CCN(CC=C)CCC(=O)OCC 47979820 343273742 /nfs/dbraw/zinc/27/37/42/343273742.db2.gz TXWQNDRRYHNBOE-UHFFFAOYSA-N 0 3 197.278 1.614 20 30 ADEDHN COC(=O)[C@@H](C)CN(C)CCCC#N 48335970 343273971 /nfs/dbraw/zinc/27/39/71/343273971.db2.gz 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CC[C@H](CC#N)N[C@@H](C)CCOC 54184066 343319722 /nfs/dbraw/zinc/31/97/22/343319722.db2.gz HJIHNNJZMMVCTJ-VHSXEESVSA-N 0 3 184.283 1.693 20 30 ADEDHN COCC[C@@H](C)NC[C@@H](C)C#N 54181858 343319724 /nfs/dbraw/zinc/31/97/24/343319724.db2.gz CNJUVXHGBAUBSP-DTWKUNHWSA-N 0 3 170.256 1.161 20 30 ADEDHN CC[C@H](C)CNC[C@H](C)C#N 54180420 343319799 /nfs/dbraw/zinc/31/97/99/343319799.db2.gz VOUVWXTVFQPINL-DTWKUNHWSA-N 0 3 154.257 1.782 20 30 ADEDHN CC[C@@H](CC#N)N[C@H](C)CCOC 54184067 343319803 /nfs/dbraw/zinc/31/98/03/343319803.db2.gz HJIHNNJZMMVCTJ-ZJUUUORDSA-N 0 3 184.283 1.693 20 30 ADEDHN C[C@H](C#N)CNC1CCSCC1 54180701 343319887 /nfs/dbraw/zinc/31/98/87/343319887.db2.gz BHLIORLQDUICDN-MRVPVSSYSA-N 0 3 184.308 1.631 20 30 ADEDHN CC[C@@H](C)CNC[C@H](C)C#N 54180418 343319904 /nfs/dbraw/zinc/31/99/04/343319904.db2.gz VOUVWXTVFQPINL-RKDXNWHRSA-N 0 3 154.257 1.782 20 30 ADEDHN CC[C@@H](C)CNC[C@@H](C)C#N 54180414 343319935 /nfs/dbraw/zinc/31/99/35/343319935.db2.gz VOUVWXTVFQPINL-BDAKNGLRSA-N 0 3 154.257 1.782 20 30 ADEDHN CC[C@H](CC#N)N[C@H](C)CCOC 54184068 343319963 /nfs/dbraw/zinc/31/99/63/343319963.db2.gz HJIHNNJZMMVCTJ-NXEZZACHSA-N 0 3 184.283 1.693 20 30 ADEDHN COCC[C@@H](C)NC[C@H](C)C#N 54181861 343319969 /nfs/dbraw/zinc/31/99/69/343319969.db2.gz CNJUVXHGBAUBSP-RKDXNWHRSA-N 0 3 170.256 1.161 20 30 ADEDHN COCC[C@H](C)NC[C@H](C)C#N 54181859 343320045 /nfs/dbraw/zinc/32/00/45/343320045.db2.gz CNJUVXHGBAUBSP-BDAKNGLRSA-N 0 3 170.256 1.161 20 30 ADEDHN CC[C@@H](CC#N)NCC1CCOCC1 54183945 343320087 /nfs/dbraw/zinc/32/00/87/343320087.db2.gz OMYCXDZLIWWMGW-NSHDSACASA-N 0 3 196.294 1.695 20 30 ADEDHN CC[C@H](CC#N)NCC1CCOCC1 54183946 343320127 /nfs/dbraw/zinc/32/01/27/343320127.db2.gz OMYCXDZLIWWMGW-LLVKDONJSA-N 0 3 196.294 1.695 20 30 ADEDHN CC[C@H](C)CNC[C@@H](C)C#N 54180416 343320141 /nfs/dbraw/zinc/32/01/41/343320141.db2.gz VOUVWXTVFQPINL-IUCAKERBSA-N 0 3 154.257 1.782 20 30 ADEDHN CC[C@@H](C)CN[C@@H](C)CC#N 54471481 343324488 /nfs/dbraw/zinc/32/44/88/343324488.db2.gz 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ADEDHN N#CCC1(CN[C@@H]2CCOC2)CC1 87786947 343664547 /nfs/dbraw/zinc/66/45/47/343664547.db2.gz RTZGRRBXTKPJTJ-SECBINFHSA-N 0 3 180.251 1.059 20 30 ADEDHN N#CCC1(CN[C@H]2CCOC2)CC1 87786949 343664636 /nfs/dbraw/zinc/66/46/36/343664636.db2.gz RTZGRRBXTKPJTJ-VIFPVBQESA-N 0 3 180.251 1.059 20 30 ADEDHN C[C@]1(CNCCC#N)CCCS1 87793416 343664836 /nfs/dbraw/zinc/66/48/36/343664836.db2.gz BMJLQMPJBQMZKW-SECBINFHSA-N 0 3 184.308 1.775 20 30 ADEDHN C[C@@]1(CNCCC#N)CCCS1 87793417 343665237 /nfs/dbraw/zinc/66/52/37/343665237.db2.gz BMJLQMPJBQMZKW-VIFPVBQESA-N 0 3 184.308 1.775 20 30 ADEDHN CCOCCN(C)CCCC#N 87977653 343666165 /nfs/dbraw/zinc/66/61/65/343666165.db2.gz PZBCOOVQNWAXRB-UHFFFAOYSA-N 0 3 170.256 1.258 20 30 ADEDHN CCOCCN(C)CCC(C)(C)C#N 87977662 343666285 /nfs/dbraw/zinc/66/62/85/343666285.db2.gz OTQYUDRFHDSRNC-UHFFFAOYSA-N 0 3 198.310 1.895 20 30 ADEDHN NCC#Cc1ccc2ncccc2c1 88101749 343667736 /nfs/dbraw/zinc/66/77/36/343667736.db2.gz WTTOOLGYGJLLBA-UHFFFAOYSA-N 0 3 182.226 1.545 20 30 ADEDHN 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C[C@@H](C#N)CN[C@H](C)C1CCC1 124031464 343785623 /nfs/dbraw/zinc/78/56/23/343785623.db2.gz PIFQHSOVDTXIPO-DTWKUNHWSA-N 0 3 166.268 1.924 20 30 ADEDHN C[C@H](NC[C@@H](C)C#N)C1CCC1 124031024 343785820 /nfs/dbraw/zinc/78/58/20/343785820.db2.gz PIFQHSOVDTXIPO-IUCAKERBSA-N 0 3 166.268 1.924 20 30 ADEDHN C[C@H](C#N)CN[C@@H](C)C1CCC1 124030851 343785826 /nfs/dbraw/zinc/78/58/26/343785826.db2.gz PIFQHSOVDTXIPO-BDAKNGLRSA-N 0 3 166.268 1.924 20 30 ADEDHN C[C@H](C#N)CN[C@H](C)C1CCC1 124031269 343785855 /nfs/dbraw/zinc/78/58/55/343785855.db2.gz PIFQHSOVDTXIPO-RKDXNWHRSA-N 0 3 166.268 1.924 20 30 ADEDHN C=CC[C@H](C)NCc1ccn(C)n1 124236543 343785964 /nfs/dbraw/zinc/78/59/64/343785964.db2.gz MDQQYUCMFFUTSB-VIFPVBQESA-N 0 3 179.267 1.474 20 30 ADEDHN C=CC[C@@H](C)NCc1cc[nH]n1 124259105 343786305 /nfs/dbraw/zinc/78/63/05/343786305.db2.gz PTJXGUKQGVDGTP-MRVPVSSYSA-N 0 3 165.240 1.464 20 30 ADEDHN C=CC[C@H](C)NCc1cc[nH]n1 124258831 343786371 /nfs/dbraw/zinc/78/63/71/343786371.db2.gz 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CC(C#N)C(=O)NC[C@H](C)C1CC1 125115596 343789113 /nfs/dbraw/zinc/78/91/13/343789113.db2.gz UURHWBGRQRMEGU-YUMQZZPRSA-N 0 3 180.251 1.308 20 30 ADEDHN C=CC[C@H](C)NC(=O)C(C)C#N 125123074 343789179 /nfs/dbraw/zinc/78/91/79/343789179.db2.gz ZBCXIZMOKALCIS-YUMQZZPRSA-N 0 3 166.224 1.227 20 30 ADEDHN CCC(CC)CNC(=O)C(C)C#N 125119302 343789232 /nfs/dbraw/zinc/78/92/32/343789232.db2.gz QZWJASDGPWBNEL-MRVPVSSYSA-N 0 3 182.267 1.698 20 30 ADEDHN C=CC[C@@H](C)NC(=O)C(C)C#N 125123692 343789495 /nfs/dbraw/zinc/78/94/95/343789495.db2.gz ZBCXIZMOKALCIS-HTQZYQBOSA-N 0 3 166.224 1.227 20 30 ADEDHN CSC[C@@H](C)NC(=O)C(C)C#N 125132344 343789535 /nfs/dbraw/zinc/78/95/35/343789535.db2.gz QRDMIHQDTPMFEV-NKWVEPMBSA-N 0 3 186.280 1.014 20 30 ADEDHN CSC[C@H](C)NC(=O)C(C)C#N 125132582 343789603 /nfs/dbraw/zinc/78/96/03/343789603.db2.gz QRDMIHQDTPMFEV-RQJHMYQMSA-N 0 3 186.280 1.014 20 30 ADEDHN C=CC[C@H](C)NCc1nccn1CC 125255681 343789699 /nfs/dbraw/zinc/78/96/99/343789699.db2.gz MLQCVLANHDFOTJ-JTQLQIEISA-N 0 3 193.294 1.957 20 30 ADEDHN CSC[C@@H](C)NC(=O)C(C)C#N 125132830 343789706 /nfs/dbraw/zinc/78/97/06/343789706.db2.gz QRDMIHQDTPMFEV-RNFRBKRXSA-N 0 3 186.280 1.014 20 30 ADEDHN CSC[C@H](C)NC(=O)C(C)C#N 125132138 343789717 /nfs/dbraw/zinc/78/97/17/343789717.db2.gz QRDMIHQDTPMFEV-BQBZGAKWSA-N 0 3 186.280 1.014 20 30 ADEDHN C=CC[C@H](C)NC(=O)C(C)C#N 125123468 343789732 /nfs/dbraw/zinc/78/97/32/343789732.db2.gz ZBCXIZMOKALCIS-SFYZADRCSA-N 0 3 166.224 1.227 20 30 ADEDHN COCC[C@@H](C)NCC(C)(C)C#N 125549561 343790657 /nfs/dbraw/zinc/79/06/57/343790657.db2.gz SWGHTELPJMAHEW-SECBINFHSA-N 0 3 184.283 1.551 20 30 ADEDHN CC(C)NCC(C)(C)C#N 125549063 343790776 /nfs/dbraw/zinc/79/07/76/343790776.db2.gz VMGBAZFMHKSEGC-UHFFFAOYSA-N 0 3 140.230 1.534 20 30 ADEDHN COCC[C@H](C)NCC(C)(C)C#N 125549345 343790919 /nfs/dbraw/zinc/79/09/19/343790919.db2.gz SWGHTELPJMAHEW-VIFPVBQESA-N 0 3 184.283 1.551 20 30 ADEDHN CC(C#N)C(=O)N1C[C@H](C)C[C@H]1C 125820559 343792510 /nfs/dbraw/zinc/79/25/10/343792510.db2.gz 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/nfs/dbraw/zinc/89/28/75/343892875.db2.gz REHFLMTYDFULNN-OPRDCNLKSA-N 0 3 192.262 1.405 20 30 ADEDHN C=C(Cl)CN[C@@H]1CCO[C@@H]1C 133467833 343919115 /nfs/dbraw/zinc/91/91/15/343919115.db2.gz QHFHLMZOQDLOAQ-HTQZYQBOSA-N 0 3 175.659 1.506 20 30 ADEDHN C=C(Cl)CN[C@H]1CCO[C@H]1C 133468407 343919206 /nfs/dbraw/zinc/91/92/06/343919206.db2.gz QHFHLMZOQDLOAQ-YUMQZZPRSA-N 0 3 175.659 1.506 20 30 ADEDHN C=C(Cl)CN[C@@H]1CCO[C@H]1C 133468016 343919225 /nfs/dbraw/zinc/91/92/25/343919225.db2.gz QHFHLMZOQDLOAQ-JGVFFNPUSA-N 0 3 175.659 1.506 20 30 ADEDHN C=C(Cl)CN[C@H]1CCO[C@@H]1C 133468209 343919334 /nfs/dbraw/zinc/91/93/34/343919334.db2.gz QHFHLMZOQDLOAQ-SFYZADRCSA-N 0 3 175.659 1.506 20 30 ADEDHN CN(CCC(C)(C)C#N)[C@@H]1CCOC1 133715335 343924940 /nfs/dbraw/zinc/92/49/40/343924940.db2.gz OQLBKKSCBPPEHW-SNVBAGLBSA-N 0 3 196.294 1.647 20 30 ADEDHN CC#CCNC(C)(C)COC 135065676 343954479 /nfs/dbraw/zinc/95/44/79/343954479.db2.gz ZVJLUPQSZPQSFD-UHFFFAOYSA-N 0 3 155.241 1.024 20 30 ADEDHN 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ADEDHN C=C(C)C(=O)C1(N)CCC1 135429609 343962996 /nfs/dbraw/zinc/96/29/96/343962996.db2.gz ZZRHETLJJHXPPS-UHFFFAOYSA-N 0 3 139.198 1.013 20 30 ADEDHN C=CC(=O)[C@]1(C)CCCCN1 135437350 343963116 /nfs/dbraw/zinc/96/31/16/343963116.db2.gz NCOWXGUXMVSFBO-VIFPVBQESA-N 0 3 153.225 1.274 20 30 ADEDHN C=CC(=O)[C@@]1(C)CCCCN1 135437330 343963427 /nfs/dbraw/zinc/96/34/27/343963427.db2.gz NCOWXGUXMVSFBO-SECBINFHSA-N 0 3 153.225 1.274 20 30 ADEDHN CC(C)CNCc1ccc(C#N)o1 135479709 343964055 /nfs/dbraw/zinc/96/40/55/343964055.db2.gz BJCYMVUZAVVFQS-UHFFFAOYSA-N 0 3 178.235 1.897 20 30 ADEDHN N#Cc1ccc(CNC2CC2)o1 135479682 343964075 /nfs/dbraw/zinc/96/40/75/343964075.db2.gz XUKNSOBMFKGNSH-UHFFFAOYSA-N 0 3 162.192 1.403 20 30 ADEDHN CC(C)(O)CNCc1ccc(C#N)o1 135485444 343964083 /nfs/dbraw/zinc/96/40/83/343964083.db2.gz DYGNQZWFRYTVTC-UHFFFAOYSA-N 0 3 194.234 1.012 20 30 ADEDHN CC[C@H](CO)NCc1ccc(C#N)o1 135480119 343964238 /nfs/dbraw/zinc/96/42/38/343964238.db2.gz ORYQJWIBNCIEQW-MRVPVSSYSA-N 0 3 194.234 1.012 20 30 ADEDHN C[C@H]1C[C@H]1CNCc1ccc(C#N)o1 135482099 343964241 /nfs/dbraw/zinc/96/42/41/343964241.db2.gz UOTAWOGKLZZVBQ-IUCAKERBSA-N 0 3 190.246 1.897 20 30 ADEDHN CC(C)NCc1ccc(C#N)o1 135480244 343964279 /nfs/dbraw/zinc/96/42/79/343964279.db2.gz VTWPKURGWSTXBP-UHFFFAOYSA-N 0 3 164.208 1.649 20 30 ADEDHN N#Cc1ccc(CNC2CC=CC2)o1 135507870 343964600 /nfs/dbraw/zinc/96/46/00/343964600.db2.gz FWQHVRAJXUKUBY-UHFFFAOYSA-N 0 3 188.230 1.959 20 30 ADEDHN C=C[C@H](C)NCc1cnn(C)c1 136356605 343980123 /nfs/dbraw/zinc/98/01/23/343980123.db2.gz PZJAKEHRRMRDQE-QMMMGPOBSA-N 0 3 165.240 1.084 20 30 ADEDHN C=C[C@@H](C)NCc1cnn(C)c1 136356648 343980196 /nfs/dbraw/zinc/98/01/96/343980196.db2.gz PZJAKEHRRMRDQE-MRVPVSSYSA-N 0 3 165.240 1.084 20 30 ADEDHN CN1CCC[C@](C)(C#N)CC1 142781707 344014699 /nfs/dbraw/zinc/01/46/99/344014699.db2.gz OTLHBGROIJDNMN-VIFPVBQESA-N 0 3 152.241 1.632 20 30 ADEDHN CN1CCC[C@@](C)(C#N)CC1 142781888 344014729 /nfs/dbraw/zinc/01/47/29/344014729.db2.gz OTLHBGROIJDNMN-SECBINFHSA-N 0 3 152.241 1.632 20 30 ADEDHN C=CCN(C)CCCC(=O)OCC 144045530 344023973 /nfs/dbraw/zinc/02/39/73/344023973.db2.gz YMFYEQUIBCLVQH-UHFFFAOYSA-N 0 3 185.267 1.448 20 30 ADEDHN CC#CCN1CCN(C(C)C)CC1 146976644 344042687 /nfs/dbraw/zinc/04/26/87/344042687.db2.gz NRRMTHOICSJWMW-UHFFFAOYSA-N 0 3 180.295 1.036 20 30 ADEDHN N#CCCNCCCC1CC1 156990206 344098875 /nfs/dbraw/zinc/09/88/75/344098875.db2.gz PIAYKPVFPIGRDM-UHFFFAOYSA-N 0 3 152.241 1.680 20 30 ADEDHN N#CCCCCNCc1cncs1 157459670 344107437 /nfs/dbraw/zinc/10/74/37/344107437.db2.gz LWLGXLODYYUWOB-UHFFFAOYSA-N 0 3 195.291 1.927 20 30 ADEDHN CC[C@@H]1CCN(C(=O)C(C)C#N)C1 157947944 344116673 /nfs/dbraw/zinc/11/66/73/344116673.db2.gz JDXYGVZYEYTOAF-DTWKUNHWSA-N 0 3 180.251 1.405 20 30 ADEDHN CC[C@H]1CCN(C(=O)C(C)C#N)C1 157948387 344116732 /nfs/dbraw/zinc/11/67/32/344116732.db2.gz JDXYGVZYEYTOAF-BDAKNGLRSA-N 0 3 180.251 1.405 20 30 ADEDHN CC[C@@H]1CCN(C(=O)C(C)C#N)C1 157948229 344116882 /nfs/dbraw/zinc/11/68/82/344116882.db2.gz JDXYGVZYEYTOAF-RKDXNWHRSA-N 0 3 180.251 1.405 20 30 ADEDHN C[C@H](CO)N(C)CCC(C)(C)C#N 158892200 344135070 /nfs/dbraw/zinc/13/50/70/344135070.db2.gz XJPHIXZEIWVKPS-SECBINFHSA-N 0 3 184.283 1.239 20 30 ADEDHN CS[C@@H](C)CNC(=O)C(C)C#N 159466647 344145640 /nfs/dbraw/zinc/14/56/40/344145640.db2.gz YRSFKNMLFOUVHI-RQJHMYQMSA-N 0 3 186.280 1.014 20 30 ADEDHN CS[C@H](C)CNC(=O)C(C)C#N 159466794 344145746 /nfs/dbraw/zinc/14/57/46/344145746.db2.gz YRSFKNMLFOUVHI-RNFRBKRXSA-N 0 3 186.280 1.014 20 30 ADEDHN CS[C@@H](C)CNC(=O)C(C)C#N 159466372 344145772 /nfs/dbraw/zinc/14/57/72/344145772.db2.gz YRSFKNMLFOUVHI-BQBZGAKWSA-N 0 3 186.280 1.014 20 30 ADEDHN CNCc1csc(C#N)c1 159737302 344151513 /nfs/dbraw/zinc/15/15/13/344151513.db2.gz RWSNZUWHZRDQTG-UHFFFAOYSA-N 0 3 152.222 1.339 20 30 ADEDHN N#Cc1ccc(CNC2CC2)cc1F 159741391 344151642 /nfs/dbraw/zinc/15/16/42/344151642.db2.gz NNRYSTZRGMVHFQ-UHFFFAOYSA-N 0 3 190.221 1.949 20 30 ADEDHN CC(C#N)C(=O)NC1(C)CCC1 160022112 344157077 /nfs/dbraw/zinc/15/70/77/344157077.db2.gz YYKYEBVRWOZCGJ-SSDOTTSWSA-N 0 3 166.224 1.205 20 30 ADEDHN CC(C#N)C(=O)NC1(C)CCC1 160021990 344157218 /nfs/dbraw/zinc/15/72/18/344157218.db2.gz YYKYEBVRWOZCGJ-ZETCQYMHSA-N 0 3 166.224 1.205 20 30 ADEDHN CC(C#N)C(=O)N[C@H](C)C1CCC1 160202873 344159311 /nfs/dbraw/zinc/15/93/11/344159311.db2.gz PSARMGYUBAXXPN-HTQZYQBOSA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C#N)C(=O)N[C@@H](C)C1CCC1 160202617 344159379 /nfs/dbraw/zinc/15/93/79/344159379.db2.gz PSARMGYUBAXXPN-SFYZADRCSA-N 0 3 180.251 1.451 20 30 ADEDHN CCN(CCCO)CCC(C)(C)C#N 160374058 344163881 /nfs/dbraw/zinc/16/38/81/344163881.db2.gz PDZZWOQPHTZHJI-UHFFFAOYSA-N 0 3 198.310 1.631 20 30 ADEDHN C[C@@H](O)CCN(C)CCC(C)(C)C#N 160389299 344164357 /nfs/dbraw/zinc/16/43/57/344164357.db2.gz XBKARANEHJFOQC-SNVBAGLBSA-N 0 3 198.310 1.629 20 30 ADEDHN C[C@H](O)CCN(C)CCC(C)(C)C#N 160389164 344164371 /nfs/dbraw/zinc/16/43/71/344164371.db2.gz XBKARANEHJFOQC-JTQLQIEISA-N 0 3 198.310 1.629 20 30 ADEDHN CCN(C[C@@H](C)C#N)[C@@H](C)CCOC 160722436 344175645 /nfs/dbraw/zinc/17/56/45/344175645.db2.gz CACJYDJLDMHHRP-QWRGUYRKSA-N 0 3 198.310 1.893 20 30 ADEDHN C#CCCCN1C[C@H](C)O[C@H](C)C1 161075682 344184606 /nfs/dbraw/zinc/18/46/06/344184606.db2.gz TVRQYIIXMJVPJH-PHIMTYICSA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCCCN1C[C@H](C)OC[C@H]1C 161080180 344184481 /nfs/dbraw/zinc/18/44/81/344184481.db2.gz MYCNVWIBTLPYAY-MNOVXSKESA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCCCN1C[C@@H](C)OC[C@H]1C 161080062 344184599 /nfs/dbraw/zinc/18/45/99/344184599.db2.gz MYCNVWIBTLPYAY-GHMZBOCLSA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCCCN1CCN(C(C)C)CC1 161082735 344184660 /nfs/dbraw/zinc/18/46/60/344184660.db2.gz MNZATCCDKBJRFM-UHFFFAOYSA-N 0 3 194.322 1.426 20 30 ADEDHN C#CCCCN1CCOC[C@@H]1C 161092268 344185026 /nfs/dbraw/zinc/18/50/26/344185026.db2.gz YXXXWAXPUQCUNV-JTQLQIEISA-N 0 3 167.252 1.121 20 30 ADEDHN C#CCCCN1CCOC[C@H]1C 161092149 344185212 /nfs/dbraw/zinc/18/52/12/344185212.db2.gz YXXXWAXPUQCUNV-SNVBAGLBSA-N 0 3 167.252 1.121 20 30 ADEDHN C=CCN[C@](C)(CO)c1ccccc1 161164031 344185922 /nfs/dbraw/zinc/18/59/22/344185922.db2.gz PJAOZWOFIMLHOP-GFCCVEGCSA-N 0 3 191.274 1.670 20 30 ADEDHN C=CCN[C@@](C)(CO)c1ccccc1 161164148 344185989 /nfs/dbraw/zinc/18/59/89/344185989.db2.gz PJAOZWOFIMLHOP-LBPRGKRZSA-N 0 3 191.274 1.670 20 30 ADEDHN C#CCCCN1CCN(C)[C@H](C)C1 161146766 344186312 /nfs/dbraw/zinc/18/63/12/344186312.db2.gz SLKIDJWCWDHOQY-LLVKDONJSA-N 0 3 180.295 1.036 20 30 ADEDHN C=C(Cl)CN[C@@H]1CCSC1 161742564 344196980 /nfs/dbraw/zinc/19/69/80/344196980.db2.gz ZVIWFCHCJBXFJC-SSDOTTSWSA-N 0 3 177.700 1.834 20 30 ADEDHN C=C(Cl)CN[C@H]1CCSC1 161742667 344196986 /nfs/dbraw/zinc/19/69/86/344196986.db2.gz ZVIWFCHCJBXFJC-ZETCQYMHSA-N 0 3 177.700 1.834 20 30 ADEDHN CC#CCN[C@H]1CC(C)(C)OC1(C)C 162001570 344202129 /nfs/dbraw/zinc/20/21/29/344202129.db2.gz CTGUSFKXLMEJPZ-JTQLQIEISA-N 0 3 195.306 1.945 20 30 ADEDHN CC#CCN[C@@H]1CC(C)(C)OC1(C)C 162001443 344202275 /nfs/dbraw/zinc/20/22/75/344202275.db2.gz CTGUSFKXLMEJPZ-SNVBAGLBSA-N 0 3 195.306 1.945 20 30 ADEDHN N#CCCCNCc1ccc(O)cc1 162946562 344216691 /nfs/dbraw/zinc/21/66/91/344216691.db2.gz XBLJIBJFNUFGNS-UHFFFAOYSA-N 0 3 190.246 1.786 20 30 ADEDHN C#C[C@@H](C)[NH2+]Cc1ccccc1[O-] 162959189 344216834 /nfs/dbraw/zinc/21/68/34/344216834.db2.gz JBHVBXCDXZUMPR-SECBINFHSA-N 0 3 175.231 1.504 20 30 ADEDHN C#C[C@H](C)[NH2+]Cc1ccccc1[O-] 162959080 344217248 /nfs/dbraw/zinc/21/72/48/344217248.db2.gz JBHVBXCDXZUMPR-VIFPVBQESA-N 0 3 175.231 1.504 20 30 ADEDHN CC#CCN1CCCC[C@H]1C[C@@H](C)O 163087095 344219162 /nfs/dbraw/zinc/21/91/62/344219162.db2.gz WAVDNTVEQYLUGB-NEPJUHHUSA-N 0 3 195.306 1.635 20 30 ADEDHN CC#CCN1CCCC[C@@H]1C[C@@H](C)O 163086973 344219223 /nfs/dbraw/zinc/21/92/23/344219223.db2.gz WAVDNTVEQYLUGB-VXGBXAGGSA-N 0 3 195.306 1.635 20 30 ADEDHN N#CCCCCNCc1cc[nH]n1 163865210 344231660 /nfs/dbraw/zinc/23/16/60/344231660.db2.gz LPFXEYVWJTYQAF-UHFFFAOYSA-N 0 3 178.239 1.193 20 30 ADEDHN COC1CCC(NC[C@@H](C)C#N)CC1 164257199 344240144 /nfs/dbraw/zinc/24/01/44/344240144.db2.gz SYXQPQYQRBWIQS-WHXUTIOJSA-N 0 3 196.294 1.693 20 30 ADEDHN COC1CCC(NC[C@H](C)C#N)CC1 164257072 344240297 /nfs/dbraw/zinc/24/02/97/344240297.db2.gz SYXQPQYQRBWIQS-KPPDAEKUSA-N 0 3 196.294 1.693 20 30 ADEDHN CCOC1CC(NCC(C)(C)C#N)C1 164676583 344249502 /nfs/dbraw/zinc/24/95/02/344249502.db2.gz SDRJBSIGOPTJHP-UHFFFAOYSA-N 0 3 196.294 1.693 20 30 ADEDHN CC(C)(C#N)CNCC1CC1 164692648 344249889 /nfs/dbraw/zinc/24/98/89/344249889.db2.gz QXHLHEKYSDHIBQ-UHFFFAOYSA-N 0 3 152.241 1.536 20 30 ADEDHN C#C[C@H](C)N[C@@H]1CS[C@@H](C)C1 166353986 344279848 /nfs/dbraw/zinc/27/98/48/344279848.db2.gz LDLKMUVXIOSMEL-CIUDSAMLSA-N 0 3 169.293 1.492 20 30 ADEDHN C=CCN1CCN(C(C)C)CC1 166086868 344274335 /nfs/dbraw/zinc/27/43/35/344274335.db2.gz PPZRRIWCEKRSJJ-UHFFFAOYSA-N 0 3 168.284 1.198 20 30 ADEDHN C#C[C@H](C)N[C@H]1CS[C@@H](C)C1 166354200 344279922 /nfs/dbraw/zinc/27/99/22/344279922.db2.gz LDLKMUVXIOSMEL-XHNCKOQMSA-N 0 3 169.293 1.492 20 30 ADEDHN C#C[C@H](C)N[C@H]1CS[C@H](C)C1 166354089 344280177 /nfs/dbraw/zinc/28/01/77/344280177.db2.gz LDLKMUVXIOSMEL-DJLDLDEBSA-N 0 3 169.293 1.492 20 30 ADEDHN C#C[C@H](C)N[C@@H]1CS[C@H](C)C1 166353862 344280218 /nfs/dbraw/zinc/28/02/18/344280218.db2.gz LDLKMUVXIOSMEL-YIZRAAEISA-N 0 3 169.293 1.492 20 30 ADEDHN C#C[C@@H](C)N[C@@H]1CCSC1 166369410 344280381 /nfs/dbraw/zinc/28/03/81/344280381.db2.gz RCVDNPYMHVJICR-HTQZYQBOSA-N 0 3 155.266 1.103 20 30 ADEDHN C#C[C@H](C)N[C@@H]1CCSC1 166369329 344280454 /nfs/dbraw/zinc/28/04/54/344280454.db2.gz RCVDNPYMHVJICR-JGVFFNPUSA-N 0 3 155.266 1.103 20 30 ADEDHN C#C[C@H](C)N[C@H]1CCSC1 166369496 344280478 /nfs/dbraw/zinc/28/04/78/344280478.db2.gz RCVDNPYMHVJICR-YUMQZZPRSA-N 0 3 155.266 1.103 20 30 ADEDHN C#C[C@@H](C)N[C@H]1CCSC1 166369566 344280553 /nfs/dbraw/zinc/28/05/53/344280553.db2.gz RCVDNPYMHVJICR-SFYZADRCSA-N 0 3 155.266 1.103 20 30 ADEDHN C#C[C@@H](C)[NH2+]Cc1cccc(C)c1[O-] 166373085 344280591 /nfs/dbraw/zinc/28/05/91/344280591.db2.gz MWEXGYAFVREYJR-SNVBAGLBSA-N 0 3 189.258 1.812 20 30 ADEDHN C#C[C@@H](C)NCc1cccc(C)c1O 166373085 344280593 /nfs/dbraw/zinc/28/05/93/344280593.db2.gz MWEXGYAFVREYJR-SNVBAGLBSA-N 0 3 189.258 1.812 20 30 ADEDHN C#C[C@H](C)[NH2+]Cc1cccc(C)c1[O-] 166372967 344280644 /nfs/dbraw/zinc/28/06/44/344280644.db2.gz MWEXGYAFVREYJR-JTQLQIEISA-N 0 3 189.258 1.812 20 30 ADEDHN C#C[C@H](C)NCc1cccc(C)c1O 166372967 344280646 /nfs/dbraw/zinc/28/06/46/344280646.db2.gz MWEXGYAFVREYJR-JTQLQIEISA-N 0 3 189.258 1.812 20 30 ADEDHN C#C[C@H](C)NCc1cccn1C 166421169 344281618 /nfs/dbraw/zinc/28/16/18/344281618.db2.gz IREUVQDXFHTJLR-VIFPVBQESA-N 0 3 162.236 1.136 20 30 ADEDHN C#C[C@@H](C)NCc1cccn1C 166421288 344281706 /nfs/dbraw/zinc/28/17/06/344281706.db2.gz IREUVQDXFHTJLR-SECBINFHSA-N 0 3 162.236 1.136 20 30 ADEDHN CC[C@H](CC#N)NC[C@H]1C[C@@H]1C 166934478 344293232 /nfs/dbraw/zinc/29/32/32/344293232.db2.gz ATEOUTHIOMQFCS-IVZWLZJFSA-N 0 3 166.268 1.924 20 30 ADEDHN CC[C@H](CC#N)NC[C@@H]1C[C@@H]1C 166934261 344293276 /nfs/dbraw/zinc/29/32/76/344293276.db2.gz ATEOUTHIOMQFCS-LPEHRKFASA-N 0 3 166.268 1.924 20 30 ADEDHN CCOC(C)(C)CNC(=O)C(C)C#N 167049029 344296211 /nfs/dbraw/zinc/29/62/11/344296211.db2.gz YXIRXFWPHNMXTD-QMMMGPOBSA-N 0 3 198.266 1.077 20 30 ADEDHN CCOC(C)(C)CNC(=O)C(C)C#N 167049130 344296255 /nfs/dbraw/zinc/29/62/55/344296255.db2.gz YXIRXFWPHNMXTD-MRVPVSSYSA-N 0 3 198.266 1.077 20 30 ADEDHN CC#CCN[C@@H]1CCCC[C@H]1OC 167702632 344311940 /nfs/dbraw/zinc/31/19/40/344311940.db2.gz RLVUHWQSRROTBT-GHMZBOCLSA-N 0 3 181.279 1.557 20 30 ADEDHN C=CCCN[C@@H](CC)CC#N 168718038 344335429 /nfs/dbraw/zinc/33/54/29/344335429.db2.gz JNITWMNVJPGZSS-VIFPVBQESA-N 0 3 152.241 1.844 20 30 ADEDHN C=CCCN[C@H](CC)CC#N 168718139 344335494 /nfs/dbraw/zinc/33/54/94/344335494.db2.gz JNITWMNVJPGZSS-SECBINFHSA-N 0 3 152.241 1.844 20 30 ADEDHN C[C@H](C#N)CN[C@@H]1CCC[C@@H]1C 216232366 344395764 /nfs/dbraw/zinc/39/57/64/344395764.db2.gz SGQXNGSBNQHSBP-KXUCPTDWSA-N 0 3 166.268 1.924 20 30 ADEDHN C[C@H](C#N)CN[C@H]1CCC[C@@H]1C 216232408 344395880 /nfs/dbraw/zinc/39/58/80/344395880.db2.gz SGQXNGSBNQHSBP-UTLUCORTSA-N 0 3 166.268 1.924 20 30 ADEDHN CC(C#N)C(=O)N[C@@H]1CCC[C@@H]1C 216240579 344396113 /nfs/dbraw/zinc/39/61/13/344396113.db2.gz AKFORLNNNZPXRP-DJLDLDEBSA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C#N)C(=O)N[C@H]1CCC[C@@H]1C 216240626 344396395 /nfs/dbraw/zinc/39/63/95/344396395.db2.gz AKFORLNNNZPXRP-YIZRAAEISA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C#N)C(=O)N1C[C@@H](C)C[C@@H](C)C1 218396684 344411768 /nfs/dbraw/zinc/41/17/68/344411768.db2.gz ZNRISYPNLZLMIQ-KXUCPTDWSA-N 0 3 194.278 1.651 20 30 ADEDHN CC(C#N)C(=O)N[C@H]1CCC[C@@H](C)C1 218401708 344411866 /nfs/dbraw/zinc/41/18/66/344411866.db2.gz PEKKJXWZAUTEGB-BBBLOLIVSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N[C@H]1CCCC[C@@H]1C 218395811 344411882 /nfs/dbraw/zinc/41/18/82/344411882.db2.gz GVEOJMMHJBYPGN-AEJSXWLSSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N1C[C@H](C)C[C@@H](C)C1 218396759 344411969 /nfs/dbraw/zinc/41/19/69/344411969.db2.gz ZNRISYPNLZLMIQ-OPRDCNLKSA-N 0 3 194.278 1.651 20 30 ADEDHN CC(C#N)C(=O)N[C@@H]1CCCC[C@@H]1C 218395733 344411981 /nfs/dbraw/zinc/41/19/81/344411981.db2.gz GVEOJMMHJBYPGN-IVZWLZJFSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N[C@@H]1CCC[C@@H](C)C1 218401624 344412067 /nfs/dbraw/zinc/41/20/67/344412067.db2.gz PEKKJXWZAUTEGB-OPRDCNLKSA-N 0 3 194.278 1.841 20 30 ADEDHN C=C(Cl)CNC1CCC(O)CC1 219169756 344420648 /nfs/dbraw/zinc/42/06/48/344420648.db2.gz QPHMLZYKEHEOEZ-UHFFFAOYSA-N 0 3 189.686 1.632 20 30 ADEDHN CCN(C[C@H](C)C#N)C[C@@H]1CCOC1 219362930 344423272 /nfs/dbraw/zinc/42/32/72/344423272.db2.gz GKQVSAJCGPKDAK-MNOVXSKESA-N 0 3 196.294 1.504 20 30 ADEDHN C[C@H]1CN(CCCCC#N)[C@@H](C)CO1 219403112 344423672 /nfs/dbraw/zinc/42/36/72/344423672.db2.gz ZAOFETLGOMILED-QWRGUYRKSA-N 0 3 196.294 1.789 20 30 ADEDHN C[C@H]1CO[C@H](C)CN1CCCCC#N 219403031 344423726 /nfs/dbraw/zinc/42/37/26/344423726.db2.gz ZAOFETLGOMILED-WDEREUQCSA-N 0 3 196.294 1.789 20 30 ADEDHN COCCCCCN[C@H](C)CC#N 219417974 344423759 /nfs/dbraw/zinc/42/37/59/344423759.db2.gz HHKPBFCZLGYQFR-SNVBAGLBSA-N 0 3 184.283 1.695 20 30 ADEDHN COCCCCCN[C@@H](C)CC#N 219417911 344423804 /nfs/dbraw/zinc/42/38/04/344423804.db2.gz HHKPBFCZLGYQFR-JTQLQIEISA-N 0 3 184.283 1.695 20 30 ADEDHN C[C@@H](O)CCN(C)CC1(CC#N)CC1 219762370 344427485 /nfs/dbraw/zinc/42/74/85/344427485.db2.gz SPPSJKZNKGNACW-SNVBAGLBSA-N 0 3 196.294 1.383 20 30 ADEDHN C[C@H](O)CCN(C)CC1(CC#N)CC1 219762437 344427857 /nfs/dbraw/zinc/42/78/57/344427857.db2.gz SPPSJKZNKGNACW-JTQLQIEISA-N 0 3 196.294 1.383 20 30 ADEDHN CC[C@H](CC#N)NCC[C@H]1CCOC1 220889125 344436188 /nfs/dbraw/zinc/43/61/88/344436188.db2.gz FMYMDMVXSXGJHJ-WDEREUQCSA-N 0 3 196.294 1.695 20 30 ADEDHN C[C@H](C#N)CNCC[C@H]1CCOC1 220881747 344436219 /nfs/dbraw/zinc/43/62/19/344436219.db2.gz CPRNITZYWHQPPK-ZJUUUORDSA-N 0 3 182.267 1.162 20 30 ADEDHN C[C@H](C#N)CNCC[C@@H]1CCOC1 220881613 344436223 /nfs/dbraw/zinc/43/62/23/344436223.db2.gz CPRNITZYWHQPPK-NXEZZACHSA-N 0 3 182.267 1.162 20 30 ADEDHN C[C@@H](C#N)CNCC[C@H]1CCOC1 220881682 344436251 /nfs/dbraw/zinc/43/62/51/344436251.db2.gz CPRNITZYWHQPPK-UWVGGRQHSA-N 0 3 182.267 1.162 20 30 ADEDHN C[C@@H](C#N)CNCC[C@@H]1CCOC1 220881565 344436272 /nfs/dbraw/zinc/43/62/72/344436272.db2.gz CPRNITZYWHQPPK-VHSXEESVSA-N 0 3 182.267 1.162 20 30 ADEDHN CC[C@H](CC#N)NCC[C@@H]1CCOC1 220889010 344436323 /nfs/dbraw/zinc/43/63/23/344436323.db2.gz FMYMDMVXSXGJHJ-GHMZBOCLSA-N 0 3 196.294 1.695 20 30 ADEDHN CC[C@@H](CC#N)NCC[C@H]1CCOC1 220889070 344436411 /nfs/dbraw/zinc/43/64/11/344436411.db2.gz FMYMDMVXSXGJHJ-QWRGUYRKSA-N 0 3 196.294 1.695 20 30 ADEDHN CC[C@@H](CC#N)NCC[C@@H]1CCOC1 220888953 344436415 /nfs/dbraw/zinc/43/64/15/344436415.db2.gz FMYMDMVXSXGJHJ-MNOVXSKESA-N 0 3 196.294 1.695 20 30 ADEDHN CC(C#N)C(=O)NCC(C)(C)C(C)C 220943843 344436778 /nfs/dbraw/zinc/43/67/78/344436778.db2.gz VFVTXXJYFRUWOM-SECBINFHSA-N 0 3 196.294 1.944 20 30 ADEDHN CC(C#N)C(=O)NCC(C)(C)C(C)C 220943786 344437016 /nfs/dbraw/zinc/43/70/16/344437016.db2.gz VFVTXXJYFRUWOM-VIFPVBQESA-N 0 3 196.294 1.944 20 30 ADEDHN N#CCCCN(CCO)C1CCC1 221167501 344438607 /nfs/dbraw/zinc/43/86/07/344438607.db2.gz NHGKGCMOQORUER-UHFFFAOYSA-N 0 3 182.267 1.137 20 30 ADEDHN CC(C#N)C(=O)NCC1(C)CC1 223657738 344461546 /nfs/dbraw/zinc/46/15/46/344461546.db2.gz KMWSBZFYHVZVFA-SSDOTTSWSA-N 0 3 166.224 1.062 20 30 ADEDHN C#CCN1CCC(C(C)C)CC1 223692478 344462084 /nfs/dbraw/zinc/46/20/84/344462084.db2.gz KBVILAYEEMJLHP-UHFFFAOYSA-N 0 3 165.280 1.988 20 30 ADEDHN N#CCCNCC[C@H]1CCCCO1 224000330 344465418 /nfs/dbraw/zinc/46/54/18/344465418.db2.gz YAYZFMJNSNMMSL-SNVBAGLBSA-N 0 3 182.267 1.449 20 30 ADEDHN N#CCCNCC[C@@H]1CCCCO1 224000281 344465480 /nfs/dbraw/zinc/46/54/80/344465480.db2.gz YAYZFMJNSNMMSL-JTQLQIEISA-N 0 3 182.267 1.449 20 30 ADEDHN C[C@H](C#N)CNC[C@H]1CCSC1 224417028 344468991 /nfs/dbraw/zinc/46/89/91/344468991.db2.gz JJJZFKZYAOUPLL-RKDXNWHRSA-N 0 3 184.308 1.489 20 30 ADEDHN C[C@H](C#N)CNC[C@@H]1CCSC1 224416949 344469122 /nfs/dbraw/zinc/46/91/22/344469122.db2.gz JJJZFKZYAOUPLL-BDAKNGLRSA-N 0 3 184.308 1.489 20 30 ADEDHN C[C@@H](C#N)CNC[C@@H]1CCSC1 224416896 344469233 /nfs/dbraw/zinc/46/92/33/344469233.db2.gz JJJZFKZYAOUPLL-IUCAKERBSA-N 0 3 184.308 1.489 20 30 ADEDHN C[C@@H](C#N)CNC[C@H]1CCSC1 224416985 344469253 /nfs/dbraw/zinc/46/92/53/344469253.db2.gz JJJZFKZYAOUPLL-DTWKUNHWSA-N 0 3 184.308 1.489 20 30 ADEDHN CC(C)(C#N)CNC[C@H]1CCSC1 224476834 344469831 /nfs/dbraw/zinc/46/98/31/344469831.db2.gz URCQQKHZFQTYGN-SECBINFHSA-N 0 3 198.335 1.879 20 30 ADEDHN CC(C#N)C(=O)N1CCC[C@@H](C)[C@@H]1C 224713981 344472734 /nfs/dbraw/zinc/47/27/34/344472734.db2.gz SMOMMEAANRKUHW-BBBLOLIVSA-N 0 3 194.278 1.793 20 30 ADEDHN CC(C)OCCCCNCCC#N 225215552 344478531 /nfs/dbraw/zinc/47/85/31/344478531.db2.gz GGVJNAZQEJQVHC-UHFFFAOYSA-N 0 3 184.283 1.695 20 30 ADEDHN CC[C@H](CC#N)NC[C@H]1CCCN1C 226057273 344491530 /nfs/dbraw/zinc/49/15/30/344491530.db2.gz KDNVKGAVLTVYMB-GHMZBOCLSA-N 0 3 195.310 1.362 20 30 ADEDHN CC[C@@H](CC#N)NC[C@H]1CCCN1C 226057262 344491575 /nfs/dbraw/zinc/49/15/75/344491575.db2.gz KDNVKGAVLTVYMB-WDEREUQCSA-N 0 3 195.310 1.362 20 30 ADEDHN CC(C#N)C(=O)N1C[C@H](C)C[C@@H]1C 226166946 344493806 /nfs/dbraw/zinc/49/38/06/344493806.db2.gz NTTDJYNNUZMUJK-HLTSFMKQSA-N 0 3 180.251 1.403 20 30 ADEDHN C[C@@H](C#N)CNCC1(C)CC1 226403053 344501627 /nfs/dbraw/zinc/50/16/27/344501627.db2.gz BSHGEBPTGJJQNW-QMMMGPOBSA-N 0 3 152.241 1.536 20 30 ADEDHN C[C@H](C#N)CNCC1(C)CC1 226403060 344501766 /nfs/dbraw/zinc/50/17/66/344501766.db2.gz BSHGEBPTGJJQNW-MRVPVSSYSA-N 0 3 152.241 1.536 20 30 ADEDHN CC[C@H](CC#N)N[C@@H]1CCO[C@@H](C)C1 226595517 344507671 /nfs/dbraw/zinc/50/76/71/344507671.db2.gz MEOWFOOKRFOOQV-HBNTYKKESA-N 0 3 196.294 1.836 20 30 ADEDHN CC[C@H](CC#N)N[C@H]1CCO[C@@H](C)C1 226595528 344507708 /nfs/dbraw/zinc/50/77/08/344507708.db2.gz MEOWFOOKRFOOQV-AXFHLTTASA-N 0 3 196.294 1.836 20 30 ADEDHN C[C@H](C#N)CN[C@@H]1CCO[C@@H](C)C1 226595450 344507754 /nfs/dbraw/zinc/50/77/54/344507754.db2.gz UOTFOAOBXMDNEU-KXUCPTDWSA-N 0 3 182.267 1.303 20 30 ADEDHN CCC1(CNC(=O)C(C)C#N)CC1 226820944 344514782 /nfs/dbraw/zinc/51/47/82/344514782.db2.gz MQLFDONWVSONSF-QMMMGPOBSA-N 0 3 180.251 1.452 20 30 ADEDHN CCC1(CNC(=O)C(C)C#N)CC1 226820950 344514961 /nfs/dbraw/zinc/51/49/61/344514961.db2.gz MQLFDONWVSONSF-MRVPVSSYSA-N 0 3 180.251 1.452 20 30 ADEDHN CC(C)OCCCNC(=O)C(C)C#N 226934132 344517569 /nfs/dbraw/zinc/51/75/69/344517569.db2.gz WVYJJIZNKPRLPP-VIFPVBQESA-N 0 3 198.266 1.077 20 30 ADEDHN C[C@H](C#N)CN[C@H]1CC[C@@H](C)C1 227203119 344524972 /nfs/dbraw/zinc/52/49/72/344524972.db2.gz GIRYRQXLPJZUGP-BBBLOLIVSA-N 0 3 166.268 1.924 20 30 ADEDHN C[C@H](C#N)CN[C@@H]1CC[C@@H](C)C1 227203114 344525013 /nfs/dbraw/zinc/52/50/13/344525013.db2.gz GIRYRQXLPJZUGP-OPRDCNLKSA-N 0 3 166.268 1.924 20 30 ADEDHN CC(C#N)C(=O)N1C[C@H](C)[C@@H](C)C1 227326107 344528989 /nfs/dbraw/zinc/52/89/89/344528989.db2.gz ZAMJANDNUJWKNS-VGMNWLOBSA-N 0 3 180.251 1.260 20 30 ADEDHN CCC[C@@H](CCO)CNCCC#N 227447549 344530936 /nfs/dbraw/zinc/53/09/36/344530936.db2.gz LAXFEGXUEYYWFR-JTQLQIEISA-N 0 3 184.283 1.288 20 30 ADEDHN CCC[C@H](CCO)CNCCC#N 227447557 344531027 /nfs/dbraw/zinc/53/10/27/344531027.db2.gz LAXFEGXUEYYWFR-SNVBAGLBSA-N 0 3 184.283 1.288 20 30 ADEDHN CC[C@H](CC#N)NCCC[C@H](C)O 227723940 344545242 /nfs/dbraw/zinc/54/52/42/344545242.db2.gz SBFUESGYFVRZFN-VHSXEESVSA-N 0 3 184.283 1.429 20 30 ADEDHN CC[C@@H](CC#N)NCCC[C@@H](C)O 227723927 344545323 /nfs/dbraw/zinc/54/53/23/344545323.db2.gz SBFUESGYFVRZFN-ZJUUUORDSA-N 0 3 184.283 1.429 20 30 ADEDHN CC[C@@H](CC#N)NCCC[C@H](C)O 227723935 344545607 /nfs/dbraw/zinc/54/56/07/344545607.db2.gz SBFUESGYFVRZFN-UWVGGRQHSA-N 0 3 184.283 1.429 20 30 ADEDHN COCCCCCNC(=O)C(C)C#N 227770609 344546434 /nfs/dbraw/zinc/54/64/34/344546434.db2.gz YFUNMOKKXLJQNB-VIFPVBQESA-N 0 3 198.266 1.079 20 30 ADEDHN CCC1(CNC(=O)C(C)C#N)CCC1 227767093 344546463 /nfs/dbraw/zinc/54/64/63/344546463.db2.gz FSEYYYJXKGXVKT-VIFPVBQESA-N 0 3 194.278 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/nfs/dbraw/zinc/84/86/67/344848667.db2.gz MTQMRCXENMLMSX-UHFFFAOYSA-N 0 3 168.244 1.036 20 30 ADEDHN CC1(C)CCCC1N=NC(=N)N 251185025 344848720 /nfs/dbraw/zinc/84/87/20/344848720.db2.gz RPYRAYRARNCPKE-UHFFFAOYSA-N 0 3 168.244 1.036 20 30 ADEDHN CC[C@H](CC#N)N[C@@H]1CCCC[C@H]1O 251314160 344851699 /nfs/dbraw/zinc/85/16/99/344851699.db2.gz FJVPVNNLUPPIFH-GMTAPVOTSA-N 0 3 196.294 1.572 20 30 ADEDHN CC[C@@H]1CC[C@H](C)N1C(=O)C(C)C#N 251515115 344855613 /nfs/dbraw/zinc/85/56/13/344855613.db2.gz FVWJICQHAIZMSP-KXUCPTDWSA-N 0 3 194.278 1.936 20 30 ADEDHN CC[C@@H]1CC[C@@H](C)N1C(=O)C(C)C#N 251515118 344855996 /nfs/dbraw/zinc/85/59/96/344855996.db2.gz FVWJICQHAIZMSP-OPRDCNLKSA-N 0 3 194.278 1.936 20 30 ADEDHN CC(C#N)C(=O)N[C@@H]1CCC[C@H]1C 251563399 344857590 /nfs/dbraw/zinc/85/75/90/344857590.db2.gz AKFORLNNNZPXRP-IWSPIJDZSA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C#N)C(=O)N[C@H]1CCC[C@H]1C 251563390 344857786 /nfs/dbraw/zinc/85/77/86/344857786.db2.gz AKFORLNNNZPXRP-HLTSFMKQSA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C#N)C(=O)N1[C@H](C)CCC[C@H]1C 251610875 344860851 /nfs/dbraw/zinc/86/08/51/344860851.db2.gz CCFDTQNPSGICNW-OPRDCNLKSA-N 0 3 194.278 1.936 20 30 ADEDHN C[C@H](C#N)CN[C@@H]1CC[C@H](C)C1 251802718 344873861 /nfs/dbraw/zinc/87/38/61/344873861.db2.gz GIRYRQXLPJZUGP-IVZWLZJFSA-N 0 3 166.268 1.924 20 30 ADEDHN C[C@H](C#N)CN[C@H]1CC[C@H](C)C1 251802716 344873915 /nfs/dbraw/zinc/87/39/15/344873915.db2.gz GIRYRQXLPJZUGP-AEJSXWLSSA-N 0 3 166.268 1.924 20 30 ADEDHN CC[C@H](C)[C@@H](C)NC(=O)C(C)C#N 251939895 344881314 /nfs/dbraw/zinc/88/13/14/344881314.db2.gz SJEYQHGWKMJACQ-DJLDLDEBSA-N 0 3 182.267 1.697 20 30 ADEDHN CC[C@H](C)[C@H](C)NC(=O)C(C)C#N 251939897 344881508 /nfs/dbraw/zinc/88/15/08/344881508.db2.gz SJEYQHGWKMJACQ-YIZRAAEISA-N 0 3 182.267 1.697 20 30 ADEDHN CC(C#N)C(=O)N[C@@H]1CCCC[C@H]1C 252104841 344884988 /nfs/dbraw/zinc/88/49/88/344884988.db2.gz GVEOJMMHJBYPGN-OPRDCNLKSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N[C@H]1CCCC[C@H]1C 252104840 344885209 /nfs/dbraw/zinc/88/52/09/344885209.db2.gz GVEOJMMHJBYPGN-BBBLOLIVSA-N 0 3 194.278 1.841 20 30 ADEDHN C[C@@H]1CC(C)(C)CCC1N=NC(=N)N 252127749 344887177 /nfs/dbraw/zinc/88/71/77/344887177.db2.gz LQJLJLYYKDDLAH-SSDOTTSWSA-N 0 3 196.298 1.672 20 30 ADEDHN C[C@H]1CC(C)(C)CCC1N=NC(=N)N 252127751 344887203 /nfs/dbraw/zinc/88/72/03/344887203.db2.gz LQJLJLYYKDDLAH-ZETCQYMHSA-N 0 3 196.298 1.672 20 30 ADEDHN C[C@H](C#N)CN[C@H]1CCO[C@H](C)C1 252187950 344890731 /nfs/dbraw/zinc/89/07/31/344890731.db2.gz UOTFOAOBXMDNEU-BBBLOLIVSA-N 0 3 182.267 1.303 20 30 ADEDHN C[C@H](C#N)CN[C@@H]1CCO[C@H](C)C1 252187951 344890753 /nfs/dbraw/zinc/89/07/53/344890753.db2.gz UOTFOAOBXMDNEU-OPRDCNLKSA-N 0 3 182.267 1.303 20 30 ADEDHN CC(C#N)C(=O)N1CCC[C@H](C)[C@H]1C 252196671 344891109 /nfs/dbraw/zinc/89/11/09/344891109.db2.gz SMOMMEAANRKUHW-IVZWLZJFSA-N 0 3 194.278 1.793 20 30 ADEDHN C[C@H](C#N)CN[C@@H]1CCC[C@H]1C 252195247 344891114 /nfs/dbraw/zinc/89/11/14/344891114.db2.gz SGQXNGSBNQHSBP-OPRDCNLKSA-N 0 3 166.268 1.924 20 30 ADEDHN C[C@H](C#N)CN[C@H]1CCC[C@H]1C 252195246 344891214 /nfs/dbraw/zinc/89/12/14/344891214.db2.gz SGQXNGSBNQHSBP-BBBLOLIVSA-N 0 3 166.268 1.924 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@@H](C)C[C@H]1C 252212421 344892690 /nfs/dbraw/zinc/89/26/90/344892690.db2.gz WSLIMBMNNTXCDM-OPRDCNLKSA-N 0 3 194.278 1.793 20 30 ADEDHN CCN1CCN(CCCC#N)C[C@H]1C 252417998 344894783 /nfs/dbraw/zinc/89/47/83/344894783.db2.gz UHKZGPBXSYJVKX-LLVKDONJSA-N 0 3 195.310 1.316 20 30 ADEDHN CCN(C[C@H](C)C#N)C[C@H]1CCOC1 252438784 344896562 /nfs/dbraw/zinc/89/65/62/344896562.db2.gz GKQVSAJCGPKDAK-GHMZBOCLSA-N 0 3 196.294 1.504 20 30 ADEDHN C[C@H]1CCCCC1N=NC(=N)N 252446970 344896960 /nfs/dbraw/zinc/89/69/60/344896960.db2.gz DMYTZCNVNCOMHO-LURJTMIESA-N 0 3 168.244 1.036 20 30 ADEDHN CCc1ccc(C=NNC(=N)N)cc1 252446837 344896975 /nfs/dbraw/zinc/89/69/75/344896975.db2.gz BPWJUPFCWJHZHZ-UHFFFAOYSA-N 0 3 190.250 1.066 20 30 ADEDHN CC(=NNC(=N)N)c1ccc(F)cc1 252447124 344897003 /nfs/dbraw/zinc/89/70/03/344897003.db2.gz GGDSOBGHZGCGGX-UHFFFAOYSA-N 0 3 194.213 1.033 20 30 ADEDHN C[C@@H]1CCCCC1N=NC(=N)N 252446971 344897097 /nfs/dbraw/zinc/89/70/97/344897097.db2.gz DMYTZCNVNCOMHO-ZCFIWIBFSA-N 0 3 168.244 1.036 20 30 ADEDHN C[C@H]1CCCC(N=NC(=N)N)C1 252447979 344897551 /nfs/dbraw/zinc/89/75/51/344897551.db2.gz QVTIAPRTSGPFDR-LURJTMIESA-N 0 3 168.244 1.036 20 30 ADEDHN CC(=NNC(=N)N)c1cc(C)oc1C 252448611 344897555 /nfs/dbraw/zinc/89/75/55/344897555.db2.gz YQEUMGYEPHHFJC-UHFFFAOYSA-N 0 3 194.238 1.104 20 30 ADEDHN C[C@@H]1CCCC(N=NC(=N)N)C1 252447980 344897572 /nfs/dbraw/zinc/89/75/72/344897572.db2.gz QVTIAPRTSGPFDR-ZCFIWIBFSA-N 0 3 168.244 1.036 20 30 ADEDHN CC(=NNC(=N)N)c1ccccc1F 252448492 344897748 /nfs/dbraw/zinc/89/77/48/344897748.db2.gz XDSQMGPPSPFFAW-UHFFFAOYSA-N 0 3 194.213 1.033 20 30 ADEDHN CC[C@@H]1CCCC(N=NC(=N)N)C1 252464936 344897981 /nfs/dbraw/zinc/89/79/81/344897981.db2.gz PZCHGEFSJGNQDV-SSDOTTSWSA-N 0 3 182.271 1.426 20 30 ADEDHN CC[C@H]1CCCC(N=NC(=N)N)C1 252464937 344898509 /nfs/dbraw/zinc/89/85/09/344898509.db2.gz PZCHGEFSJGNQDV-ZETCQYMHSA-N 0 3 182.271 1.426 20 30 ADEDHN CC(N=NC(=N)N)C1CCCC1 252468591 344898591 /nfs/dbraw/zinc/89/85/91/344898591.db2.gz RYJILLSGIHVUEE-UHFFFAOYSA-N 0 3 168.244 1.036 20 30 ADEDHN N=C(N)N=NC1CCC[C@@H](C2CC2)C1 252472343 344898932 /nfs/dbraw/zinc/89/89/32/344898932.db2.gz NZPHTNWDASCPPI-MRVPVSSYSA-N 0 3 194.282 1.426 20 30 ADEDHN N=C(N)N=NC1CCC[C@H](C2CC2)C1 252472344 344898982 /nfs/dbraw/zinc/89/89/82/344898982.db2.gz NZPHTNWDASCPPI-QMMMGPOBSA-N 0 3 194.282 1.426 20 30 ADEDHN CC(N=NC(=N)N)C1CCCCC1 252504414 344900703 /nfs/dbraw/zinc/90/07/03/344900703.db2.gz AXOXSZKPGFUZHL-UHFFFAOYSA-N 0 3 182.271 1.426 20 30 ADEDHN CC(C#N)C(=O)N1C[C@@H](C)[C@H](C)C1 252520689 344900852 /nfs/dbraw/zinc/90/08/52/344900852.db2.gz ZAMJANDNUJWKNS-IWSPIJDZSA-N 0 3 180.251 1.260 20 30 ADEDHN C[C@H](C#N)CN(C)C[C@H]1CCCN1C 252575195 344902240 /nfs/dbraw/zinc/90/22/40/344902240.db2.gz GVNJUKXIAKPHEN-GHMZBOCLSA-N 0 3 195.310 1.172 20 30 ADEDHN C[C@@H](C#N)CN(C)C[C@H]1CCCN1C 252575196 344902264 /nfs/dbraw/zinc/90/22/64/344902264.db2.gz GVNJUKXIAKPHEN-WDEREUQCSA-N 0 3 195.310 1.172 20 30 ADEDHN C[C@@H]1CCCC(N=NC(=N)N)[C@@H]1C 252664563 344906499 /nfs/dbraw/zinc/90/64/99/344906499.db2.gz BOUGHWMLSDPIBW-RNFRBKRXSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@@H]1C(N=NC(=N)N)CCC[C@H]1C 252664564 344906507 /nfs/dbraw/zinc/90/65/07/344906507.db2.gz BOUGHWMLSDPIBW-RQJHMYQMSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@H]1CCCC(N=NC(=N)N)[C@H]1C 252664561 344906540 /nfs/dbraw/zinc/90/65/40/344906540.db2.gz BOUGHWMLSDPIBW-BQBZGAKWSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@H]1CCCC(N=NC(=N)N)[C@@H]1C 252664562 344906841 /nfs/dbraw/zinc/90/68/41/344906841.db2.gz BOUGHWMLSDPIBW-NKWVEPMBSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@@H]1CCC(N=NC(=N)N)C[C@H]1C 252664748 344907157 /nfs/dbraw/zinc/90/71/57/344907157.db2.gz LIJIYAPZYYZFLA-RNFRBKRXSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@H]1CCC(N=NC(=N)N)C[C@@H]1C 252664746 344907114 /nfs/dbraw/zinc/90/71/14/344907114.db2.gz LIJIYAPZYYZFLA-BQBZGAKWSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@H]1CC[C@H](C)C(N=NC(=N)N)C1 252664733 344907119 /nfs/dbraw/zinc/90/71/19/344907119.db2.gz KRDHUGWJHZKZQX-BQBZGAKWSA-N 0 3 182.271 1.282 20 30 ADEDHN CC[C@H]1CCCCC1N=NC(=N)N 252664792 344907122 /nfs/dbraw/zinc/90/71/22/344907122.db2.gz OBVXJUXTXBCJHS-ZETCQYMHSA-N 0 3 182.271 1.426 20 30 ADEDHN Cc1cc(C)cc(C=NNC(=N)N)c1 252667061 344907133 /nfs/dbraw/zinc/90/71/33/344907133.db2.gz FZMIGIYDEJJXPE-UHFFFAOYSA-N 0 3 190.250 1.120 20 30 ADEDHN C[C@@H]1CC[C@@H](C)C(N=NC(=N)N)C1 252664735 344907145 /nfs/dbraw/zinc/90/71/45/344907145.db2.gz KRDHUGWJHZKZQX-RNFRBKRXSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@H]1CCC(N=NC(=N)N)[C@@H](C)C1 252664867 344907176 /nfs/dbraw/zinc/90/71/76/344907176.db2.gz RUKTXAKAPPOPDZ-BQBZGAKWSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@H]1CCC(N=NC(=N)N)C[C@H]1C 252664747 344907209 /nfs/dbraw/zinc/90/72/09/344907209.db2.gz LIJIYAPZYYZFLA-NKWVEPMBSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@H]1CC(N=NC(=N)N)CC[C@H]1C 252664749 344907253 /nfs/dbraw/zinc/90/72/53/344907253.db2.gz LIJIYAPZYYZFLA-RQJHMYQMSA-N 0 3 182.271 1.282 20 30 ADEDHN CC[C@@H]1CCCCC1N=NC(=N)N 252664791 344907274 /nfs/dbraw/zinc/90/72/74/344907274.db2.gz OBVXJUXTXBCJHS-SSDOTTSWSA-N 0 3 182.271 1.426 20 30 ADEDHN C[C@H]1CC[C@@H](C)CC1N=NC(=N)N 252664736 344907278 /nfs/dbraw/zinc/90/72/78/344907278.db2.gz KRDHUGWJHZKZQX-RQJHMYQMSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@H]1CCC(N=NC(=N)N)[C@H](C)C1 252664868 344907282 /nfs/dbraw/zinc/90/72/82/344907282.db2.gz RUKTXAKAPPOPDZ-NKWVEPMBSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@H]1CC[C@@H](C)C(N=NC(=N)N)C1 252664734 344907312 /nfs/dbraw/zinc/90/73/12/344907312.db2.gz KRDHUGWJHZKZQX-NKWVEPMBSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@H]1C[C@H](C)CCC1N=NC(=N)N 252664870 344907326 /nfs/dbraw/zinc/90/73/26/344907326.db2.gz RUKTXAKAPPOPDZ-RQJHMYQMSA-N 0 3 182.271 1.282 20 30 ADEDHN C[C@@H]1CCC(N=NC(=N)N)[C@H](C)C1 252664869 344907363 /nfs/dbraw/zinc/90/73/63/344907363.db2.gz RUKTXAKAPPOPDZ-RNFRBKRXSA-N 0 3 182.271 1.282 20 30 ADEDHN Cc1cc(C=NNC(=N)N)c(C)s1 252664917 344907377 /nfs/dbraw/zinc/90/73/77/344907377.db2.gz UJLJRGDSBSRBAZ-UHFFFAOYSA-N 0 3 196.279 1.182 20 30 ADEDHN CC1(C)CCCC(N=NC(=N)N)C1 252664905 344907393 /nfs/dbraw/zinc/90/73/93/344907393.db2.gz TZPAZOMBOQQLJF-UHFFFAOYSA-N 0 3 182.271 1.426 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@H](C)[C@H](C)C1 252727579 344910476 /nfs/dbraw/zinc/91/04/76/344910476.db2.gz JFXUDULMTGRFJO-IVZWLZJFSA-N 0 3 194.278 1.651 20 30 ADEDHN CCN(C[C@@H](C)C#N)[C@H](C)CCOC 252726837 344910631 /nfs/dbraw/zinc/91/06/31/344910631.db2.gz CACJYDJLDMHHRP-WDEREUQCSA-N 0 3 198.310 1.893 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@@H](C)[C@H](C)C1 252727580 344910846 /nfs/dbraw/zinc/91/08/46/344910846.db2.gz JFXUDULMTGRFJO-OPRDCNLKSA-N 0 3 194.278 1.651 20 30 ADEDHN CCN(C[C@H](C)C#N)[C@H](C)CCOC 252726836 344910913 /nfs/dbraw/zinc/91/09/13/344910913.db2.gz CACJYDJLDMHHRP-GHMZBOCLSA-N 0 3 198.310 1.893 20 30 ADEDHN CC[C@@H]1CCCC1N=NC(=N)N 252737665 344911330 /nfs/dbraw/zinc/91/13/30/344911330.db2.gz CIIVAXAKOBDEKC-ZCFIWIBFSA-N 0 3 168.244 1.036 20 30 ADEDHN CC[C@H]1CCCC1N=NC(=N)N 252737664 344911434 /nfs/dbraw/zinc/91/14/34/344911434.db2.gz CIIVAXAKOBDEKC-LURJTMIESA-N 0 3 168.244 1.036 20 30 ADEDHN CC(C#N)C(=O)N[C@H]1CC[C@H](C)CC1 252893435 344918251 /nfs/dbraw/zinc/91/82/51/344918251.db2.gz QQEDGHYWGUTDAF-GUBZILKMSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N1C[C@H](C)C[C@H]1C 252892368 344918380 /nfs/dbraw/zinc/91/83/80/344918380.db2.gz NTTDJYNNUZMUJK-IWSPIJDZSA-N 0 3 180.251 1.403 20 30 ADEDHN CC(C#N)C(=O)N[C@H]1CC[C@H](C)CC1 252893436 344918425 /nfs/dbraw/zinc/91/84/25/344918425.db2.gz QQEDGHYWGUTDAF-OPRDCNLKSA-N 0 3 194.278 1.841 20 30 ADEDHN CC[C@H](CC#N)N[C@H](C)[C@H]1CCOC1 252943613 344920428 /nfs/dbraw/zinc/92/04/28/344920428.db2.gz KQLKLJWTBRIKOQ-OUAUKWLOSA-N 0 3 196.294 1.693 20 30 ADEDHN CC[C@H](CC#N)N[C@@H](C)[C@H]1CCOC1 252943612 344920467 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20 30 ADEDHN CC#CCN1CCCC[C@H]1C[C@H](C)O 253100127 344927104 /nfs/dbraw/zinc/92/71/04/344927104.db2.gz WAVDNTVEQYLUGB-RYUDHWBXSA-N 0 3 195.306 1.635 20 30 ADEDHN CC#CCN1CCCC[C@@H]1C[C@H](C)O 253100126 344927123 /nfs/dbraw/zinc/92/71/23/344927123.db2.gz WAVDNTVEQYLUGB-NWDGAFQWSA-N 0 3 195.306 1.635 20 30 ADEDHN N#CC1(CNC2CCCC2)CC1 258567121 344944650 /nfs/dbraw/zinc/94/46/50/344944650.db2.gz CMFLVFKTFMBZGM-UHFFFAOYSA-N 0 3 164.252 1.822 20 30 ADEDHN CC(C)CNCC1(C#N)CC1 258729739 344945364 /nfs/dbraw/zinc/94/53/64/344945364.db2.gz UYUNFZLUQCEYBS-UHFFFAOYSA-N 0 3 152.241 1.536 20 30 ADEDHN N#CCCCNCc1cc[nH]c1 258919652 344946162 /nfs/dbraw/zinc/94/61/62/344946162.db2.gz NMKRGCBHGWTWLE-UHFFFAOYSA-N 0 3 163.224 1.408 20 30 ADEDHN CC(C)CN(C)CC1(C#N)CC1 258919654 344946319 /nfs/dbraw/zinc/94/63/19/344946319.db2.gz NFRKCGGXKILOQL-UHFFFAOYSA-N 0 3 166.268 1.878 20 30 ADEDHN N#CC1(CNC2CCOCC2)CC1 258952352 344946743 /nfs/dbraw/zinc/94/67/43/344946743.db2.gz QWENJJOXRAQKRM-UHFFFAOYSA-N 0 3 180.251 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166.224 1.014 20 30 ADEDHN C=C(C)C(=O)C1(NC)CCC1 306554853 345430793 /nfs/dbraw/zinc/43/07/93/345430793.db2.gz CDVRMDUOHDTKFK-UHFFFAOYSA-N 0 3 153.225 1.274 20 30 ADEDHN C#CCCN1CCC[C@H](CC#N)C1 306583414 345460447 /nfs/dbraw/zinc/46/04/47/345460447.db2.gz QWLOUBXVLJRCSV-LLVKDONJSA-N 0 3 176.263 1.635 20 30 ADEDHN C#CCCN1CCC[C@@H](CC#N)C1 306583415 345460686 /nfs/dbraw/zinc/46/06/86/345460686.db2.gz QWLOUBXVLJRCSV-NSHDSACASA-N 0 3 176.263 1.635 20 30 ADEDHN CCC#C[C@H](C)N1CCC[C@H](O)C1 306619103 345492454 /nfs/dbraw/zinc/49/24/54/345492454.db2.gz UGLYTZTVLOUATC-QWRGUYRKSA-N 0 3 181.279 1.245 20 30 ADEDHN CCC#C[C@@H](C)N1CCC[C@H](O)C1 306619102 345492359 /nfs/dbraw/zinc/49/23/59/345492359.db2.gz UGLYTZTVLOUATC-MNOVXSKESA-N 0 3 181.279 1.245 20 30 ADEDHN CC(C#N)C(=O)N[C@@H]1CCS[C@H]1C 306628917 345499581 /nfs/dbraw/zinc/49/95/81/345499581.db2.gz CZQPXHAXNQKMOX-GJMOJQLCSA-N 0 3 198.291 1.156 20 30 ADEDHN CC(C#N)C(=O)N[C@H]1CCS[C@@H]1C 306628918 345499521 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/nfs/dbraw/zinc/25/77/10/346257710.db2.gz SFJINKXBUISPGC-UHFFFAOYSA-N 0 3 164.252 1.941 20 30 ADEDHN CC(C)[C@H]1CCCC1N=NC(=N)N 308134228 346258917 /nfs/dbraw/zinc/25/89/17/346258917.db2.gz DDUFTDAQTYEVKK-SSDOTTSWSA-N 0 3 182.271 1.282 20 30 ADEDHN CC(C)[C@@H]1CCCC1N=NC(=N)N 308134230 346259058 /nfs/dbraw/zinc/25/90/58/346259058.db2.gz DDUFTDAQTYEVKK-ZETCQYMHSA-N 0 3 182.271 1.282 20 30 ADEDHN C=C(C)CN(C)C[C@@H](O)CSC 308139559 346259416 /nfs/dbraw/zinc/25/94/16/346259416.db2.gz GMFKRUCFMGKWPU-SECBINFHSA-N 0 3 189.324 1.218 20 30 ADEDHN C=C(C)CN(C)C[C@H](O)CSC 308139560 346259500 /nfs/dbraw/zinc/25/95/00/346259500.db2.gz GMFKRUCFMGKWPU-VIFPVBQESA-N 0 3 189.324 1.218 20 30 ADEDHN C=CCCCN(CC(N)=O)C(C)C 308145382 346260684 /nfs/dbraw/zinc/26/06/84/346260684.db2.gz LMSWLTBUJPQCLX-UHFFFAOYSA-N 0 3 184.283 1.148 20 30 ADEDHN C=CCCCCNC(=O)C(C)C#N 308152941 346262436 /nfs/dbraw/zinc/26/24/36/346262436.db2.gz RWEIJGPATFPJJD-VIFPVBQESA-N 0 3 180.251 1.619 20 30 ADEDHN C=CCCCCNC(=O)C(C)C#N 308152940 346262494 /nfs/dbraw/zinc/26/24/94/346262494.db2.gz RWEIJGPATFPJJD-SECBINFHSA-N 0 3 180.251 1.619 20 30 ADEDHN CC(C#N)C(=O)NCCC1(C)CC1 308159383 346263386 /nfs/dbraw/zinc/26/33/86/346263386.db2.gz UFXIVVKONLUGNJ-QMMMGPOBSA-N 0 3 180.251 1.452 20 30 ADEDHN CC(C#N)C(=O)NCCC1(C)CC1 308159382 346263608 /nfs/dbraw/zinc/26/36/08/346263608.db2.gz UFXIVVKONLUGNJ-MRVPVSSYSA-N 0 3 180.251 1.452 20 30 ADEDHN C=CCCN1CCN(C(C)C)CC1 308161088 346263953 /nfs/dbraw/zinc/26/39/53/346263953.db2.gz VAUDFRNLFRVTJJ-UHFFFAOYSA-N 0 3 182.311 1.589 20 30 ADEDHN CC[C@@H](CC#N)NCCC(C)(C)O 308161750 346264061 /nfs/dbraw/zinc/26/40/61/346264061.db2.gz XELOEVGQULJBDF-VIFPVBQESA-N 0 3 184.283 1.429 20 30 ADEDHN CC[C@H](CC#N)NCCC(C)(C)O 308161749 346264070 /nfs/dbraw/zinc/26/40/70/346264070.db2.gz XELOEVGQULJBDF-SECBINFHSA-N 0 3 184.283 1.429 20 30 ADEDHN CC#CCN(CCO)CCCCC 308170451 346265870 /nfs/dbraw/zinc/26/58/70/346265870.db2.gz BDYDRQUGJHBKBI-UHFFFAOYSA-N 0 3 183.295 1.494 20 30 ADEDHN CSC1(CNCC2(C#N)CC2)CC1 308182143 346267277 /nfs/dbraw/zinc/26/72/77/346267277.db2.gz HBNXGSAVORCTCV-UHFFFAOYSA-N 0 3 196.319 1.775 20 30 ADEDHN N#CCCCNCC1=CCCOC1 308196749 346268415 /nfs/dbraw/zinc/26/84/15/346268415.db2.gz SVVPVMHRBUYQMH-UHFFFAOYSA-N 0 3 180.251 1.226 20 30 ADEDHN C=CCNC(=O)CN(CC)CCC 308247176 346274543 /nfs/dbraw/zinc/27/45/43/346274543.db2.gz XELXHWOCYYCFGW-UHFFFAOYSA-N 0 3 184.283 1.021 20 30 ADEDHN C=CCCCN(C)CC(=O)NCC 308248475 346275178 /nfs/dbraw/zinc/27/51/78/346275178.db2.gz ZLEKHXFTCBRUCN-UHFFFAOYSA-N 0 3 184.283 1.021 20 30 ADEDHN CC(C#N)C(=O)N(C)CCC1CC1 308260117 346277880 /nfs/dbraw/zinc/27/78/80/346277880.db2.gz MYRSJBGIBSVVCD-MRVPVSSYSA-N 0 3 180.251 1.405 20 30 ADEDHN CC(C#N)C(=O)N(C)CCC1CC1 308260118 346278218 /nfs/dbraw/zinc/27/82/18/346278218.db2.gz MYRSJBGIBSVVCD-QMMMGPOBSA-N 0 3 180.251 1.405 20 30 ADEDHN C=CCN(CCC(=O)OC)C1CC1 308271207 346279650 /nfs/dbraw/zinc/27/96/50/346279650.db2.gz SFDGUKABANJBRF-UHFFFAOYSA-N 0 3 183.251 1.200 20 30 ADEDHN C=CCN1CC[C@@](C)(C(=O)OC)C1 308283254 346280754 /nfs/dbraw/zinc/28/07/54/346280754.db2.gz YURYKFZPTTYFJY-SNVBAGLBSA-N 0 3 183.251 1.057 20 30 ADEDHN C=CCN1CC[C@](C)(C(=O)OC)C1 308283251 346280969 /nfs/dbraw/zinc/28/09/69/346280969.db2.gz YURYKFZPTTYFJY-JTQLQIEISA-N 0 3 183.251 1.057 20 30 ADEDHN C=CCCN(CCCC)CC(N)=O 308306796 346285874 /nfs/dbraw/zinc/28/58/74/346285874.db2.gz OWUAOWQDJHNRIT-UHFFFAOYSA-N 0 3 184.283 1.150 20 30 ADEDHN C=CCCC(=O)NC[C@@H](C)N(C)C 308327545 346289941 /nfs/dbraw/zinc/28/99/41/346289941.db2.gz HQTRIHOPWUQXNI-SECBINFHSA-N 0 3 184.283 1.019 20 30 ADEDHN C=CCCC(=O)NC[C@H](C)N(C)C 308327546 346289985 /nfs/dbraw/zinc/28/99/85/346289985.db2.gz HQTRIHOPWUQXNI-VIFPVBQESA-N 0 3 184.283 1.019 20 30 ADEDHN Cc1ncsc1CNCCCC#N 308370868 346293883 /nfs/dbraw/zinc/29/38/83/346293883.db2.gz KTPKIEDPVVDNLT-UHFFFAOYSA-N 0 3 195.291 1.845 20 30 ADEDHN Cn1cccc1CNCCCC#N 308386542 346295715 /nfs/dbraw/zinc/29/57/15/346295715.db2.gz VALZVTWORRJCJI-UHFFFAOYSA-N 0 3 177.251 1.418 20 30 ADEDHN C=CCCN(CCC)CC(=O)NC 308396180 346297215 /nfs/dbraw/zinc/29/72/15/346297215.db2.gz DHXBTLDYJKTERY-UHFFFAOYSA-N 0 3 184.283 1.021 20 30 ADEDHN N#CCCCN1CCC(CCO)CC1 308427776 346301887 /nfs/dbraw/zinc/30/18/87/346301887.db2.gz VBBIYPFFTQPSFT-UHFFFAOYSA-N 0 3 196.294 1.385 20 30 ADEDHN C=CCCCN1CCN(CC)CC1 308436994 346303208 /nfs/dbraw/zinc/30/32/08/346303208.db2.gz XCYACICTHIQPPM-UHFFFAOYSA-N 0 3 182.311 1.590 20 30 ADEDHN CC[C@H](CC#N)NCC(C)(C)COC 308487589 346306508 /nfs/dbraw/zinc/30/65/08/346306508.db2.gz OZLFTFXNFUVSDS-SNVBAGLBSA-N 0 3 198.310 1.941 20 30 ADEDHN CC(C)[C@@H](CCO)NCC1(C#N)CC1 308501301 346308672 /nfs/dbraw/zinc/30/86/72/346308672.db2.gz GSEKCWCPBUBPDF-SNVBAGLBSA-N 0 3 196.294 1.287 20 30 ADEDHN CC(C)[C@H](CCO)NCC1(C#N)CC1 308501300 346309044 /nfs/dbraw/zinc/30/90/44/346309044.db2.gz GSEKCWCPBUBPDF-JTQLQIEISA-N 0 3 196.294 1.287 20 30 ADEDHN N#CCCCNCc1cccc(O)c1 308507635 346309575 /nfs/dbraw/zinc/30/95/75/346309575.db2.gz GWCGITAZESHXTM-UHFFFAOYSA-N 0 3 190.246 1.786 20 30 ADEDHN C[C@H](NCCCC#N)c1cnn(C)c1 308507396 346309774 /nfs/dbraw/zinc/30/97/74/346309774.db2.gz ZSDKYLBVSGMCRU-VIFPVBQESA-N 0 3 192.266 1.374 20 30 ADEDHN N#CC1(CNC[C@H]2CCCOC2)CC1 308523427 346310371 /nfs/dbraw/zinc/31/03/71/346310371.db2.gz VOKAFSMTWFULSF-SNVBAGLBSA-N 0 3 194.278 1.306 20 30 ADEDHN C[C@H](C#N)CNCCC1CCOCC1 308525757 346310471 /nfs/dbraw/zinc/31/04/71/346310471.db2.gz AYJDNKGJOJOOHS-SNVBAGLBSA-N 0 3 196.294 1.552 20 30 ADEDHN C=C[C@H](CO)N[C@H]1CCC[C@@H](C#N)C1 308524377 346310475 /nfs/dbraw/zinc/31/04/75/346310475.db2.gz WRDYLCZLHKYSLI-MXWKQRLJSA-N 0 3 194.278 1.205 20 30 ADEDHN C=C[C@H](CO)N[C@H]1CCC[C@H](C#N)C1 308524374 346310494 /nfs/dbraw/zinc/31/04/94/346310494.db2.gz WRDYLCZLHKYSLI-AXFHLTTASA-N 0 3 194.278 1.205 20 30 ADEDHN C=C[C@H](CO)N[C@@H]1CCC[C@H](C#N)C1 308524376 346310497 /nfs/dbraw/zinc/31/04/97/346310497.db2.gz WRDYLCZLHKYSLI-HBNTYKKESA-N 0 3 194.278 1.205 20 30 ADEDHN N#CC1(CNC2(CO)CCCC2)CC1 308522008 346310524 /nfs/dbraw/zinc/31/05/24/346310524.db2.gz UBMPJYBKSSJJDY-UHFFFAOYSA-N 0 3 194.278 1.185 20 30 ADEDHN CC(C)(C#N)CNCC[C@@H]1CCOC1 308516029 346310532 /nfs/dbraw/zinc/31/05/32/346310532.db2.gz MUGXXFFELGAZTG-SNVBAGLBSA-N 0 3 196.294 1.552 20 30 ADEDHN N#CC1(CNC[C@@H]2CCCOC2)CC1 308523426 346310551 /nfs/dbraw/zinc/31/05/51/346310551.db2.gz VOKAFSMTWFULSF-JTQLQIEISA-N 0 3 194.278 1.306 20 30 ADEDHN CC(C)(C#N)CNCC[C@H]1CCOC1 308516028 346310648 /nfs/dbraw/zinc/31/06/48/346310648.db2.gz MUGXXFFELGAZTG-JTQLQIEISA-N 0 3 196.294 1.552 20 30 ADEDHN C=C[C@H](CO)N[C@@H]1CCC[C@@H](C#N)C1 308524375 346310706 /nfs/dbraw/zinc/31/07/06/346310706.db2.gz WRDYLCZLHKYSLI-GMTAPVOTSA-N 0 3 194.278 1.205 20 30 ADEDHN C[C@@H](C#N)CNCCC1CCOCC1 308525755 346310743 /nfs/dbraw/zinc/31/07/43/346310743.db2.gz AYJDNKGJOJOOHS-JTQLQIEISA-N 0 3 196.294 1.552 20 30 ADEDHN C=CCN(CC=C)C(=O)[C@H](C)NCC 308532631 346311232 /nfs/dbraw/zinc/31/12/32/346311232.db2.gz SACFFHJSVQYBMM-JTQLQIEISA-N 0 3 196.294 1.185 20 30 ADEDHN COC(=O)CCCCN[C@@H](C)CC#N 308544883 346311279 /nfs/dbraw/zinc/31/12/79/346311279.db2.gz VQDNJKNNYVWCAB-VIFPVBQESA-N 0 3 198.266 1.221 20 30 ADEDHN CO[C@H](C)CN(C)CC1(CC#N)CC1 308542632 346311335 /nfs/dbraw/zinc/31/13/35/346311335.db2.gz OLICZVOARIXFLV-SNVBAGLBSA-N 0 3 196.294 1.647 20 30 ADEDHN COC(=O)CCCCN[C@H](C)CC#N 308544882 346311394 /nfs/dbraw/zinc/31/13/94/346311394.db2.gz VQDNJKNNYVWCAB-SECBINFHSA-N 0 3 198.266 1.221 20 30 ADEDHN C=CCN(CC=C)C(=O)[C@@H](C)NCC 308532632 346311401 /nfs/dbraw/zinc/31/14/01/346311401.db2.gz SACFFHJSVQYBMM-SNVBAGLBSA-N 0 3 196.294 1.185 20 30 ADEDHN CO[C@@H](C)CN(C)CC1(CC#N)CC1 308542631 346311454 /nfs/dbraw/zinc/31/14/54/346311454.db2.gz OLICZVOARIXFLV-JTQLQIEISA-N 0 3 196.294 1.647 20 30 ADEDHN CC#CCN[C@H](C)[C@H](C)C(=O)OCC 308570099 346312871 /nfs/dbraw/zinc/31/28/71/346312871.db2.gz BSHPOYVAIGYQLI-VHSXEESVSA-N 0 3 197.278 1.187 20 30 ADEDHN CC#CCN[C@@H](C)[C@H](C)C(=O)OCC 308570098 346313002 /nfs/dbraw/zinc/31/30/02/346313002.db2.gz BSHPOYVAIGYQLI-UWVGGRQHSA-N 0 3 197.278 1.187 20 30 ADEDHN CC#CCN[C@H](C)[C@@H](C)C(=O)OCC 308570097 346313010 /nfs/dbraw/zinc/31/30/10/346313010.db2.gz BSHPOYVAIGYQLI-NXEZZACHSA-N 0 3 197.278 1.187 20 30 ADEDHN CC#CCN[C@@H](C)[C@@H](C)C(=O)OCC 308570100 346313104 /nfs/dbraw/zinc/31/31/04/346313104.db2.gz BSHPOYVAIGYQLI-ZJUUUORDSA-N 0 3 197.278 1.187 20 30 ADEDHN COCC(C)(C)CNCC(C)(C)C#N 308581055 346313933 /nfs/dbraw/zinc/31/39/33/346313933.db2.gz GMMYUSHYQYILPT-UHFFFAOYSA-N 0 3 198.310 1.798 20 30 ADEDHN C[C@H](CC#N)NCCC1CCOCC1 308605012 346315382 /nfs/dbraw/zinc/31/53/82/346315382.db2.gz WEKPBTAFVUVGKW-SNVBAGLBSA-N 0 3 196.294 1.695 20 30 ADEDHN C=Cn1cc(CNCCCC#N)cn1 308647574 346316563 /nfs/dbraw/zinc/31/65/63/346316563.db2.gz ILAJTRSKMWDHNG-UHFFFAOYSA-N 0 3 190.250 1.377 20 30 ADEDHN Cc1n[nH]c(C)c1CNCCCC#N 308734690 346318661 /nfs/dbraw/zinc/31/86/61/346318661.db2.gz KVCNJRYYPCNMTC-UHFFFAOYSA-N 0 3 192.266 1.420 20 30 ADEDHN Cc1cnn(C)c1CNCCCC#N 308737213 346319209 /nfs/dbraw/zinc/31/92/09/346319209.db2.gz MCAOBTDXYLXAGE-UHFFFAOYSA-N 0 3 192.266 1.122 20 30 ADEDHN C=CCC(C)(C)CNC(=O)C(C)C#N 310509394 346320635 /nfs/dbraw/zinc/32/06/35/346320635.db2.gz UFWSLQOTQPGSNZ-SECBINFHSA-N 0 3 194.278 1.865 20 30 ADEDHN COC1(CCN[C@H](C)CC#N)CCC1 310566471 346320840 /nfs/dbraw/zinc/32/08/40/346320840.db2.gz MBXGVAJUCDDPJP-SNVBAGLBSA-N 0 3 196.294 1.837 20 30 ADEDHN C=C(CC)CNC(=O)C(C)C#N 313483102 346321059 /nfs/dbraw/zinc/32/10/59/346321059.db2.gz OFFLQYBJWGYCKA-QMMMGPOBSA-N 0 3 166.224 1.228 20 30 ADEDHN COC1(CCN[C@@H](C)CC#N)CCC1 310566470 346321139 /nfs/dbraw/zinc/32/11/39/346321139.db2.gz MBXGVAJUCDDPJP-JTQLQIEISA-N 0 3 196.294 1.837 20 30 ADEDHN C=C(CC)CNC(=O)C(C)C#N 313483101 346321397 /nfs/dbraw/zinc/32/13/97/346321397.db2.gz OFFLQYBJWGYCKA-MRVPVSSYSA-N 0 3 166.224 1.228 20 30 ADEDHN COC1(CCNCCC#N)CCC1 310547934 346321413 /nfs/dbraw/zinc/32/14/13/346321413.db2.gz FJLSIDQTMUPMTL-UHFFFAOYSA-N 0 3 182.267 1.449 20 30 ADEDHN CC[C@@](C)(CNCC(C)(C)C#N)OC 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/nfs/dbraw/zinc/54/72/80/346547280.db2.gz VMCOQCACQQERJJ-QMMMGPOBSA-N 0 3 158.220 1.628 20 30 ADEDHN CC[C@H](CC#N)NCCCF 388133382 346547422 /nfs/dbraw/zinc/54/74/22/346547422.db2.gz VMCOQCACQQERJJ-MRVPVSSYSA-N 0 3 158.220 1.628 20 30 ADEDHN C=CCCN(CC)CC(=O)NCC 388221428 346547902 /nfs/dbraw/zinc/54/79/02/346547902.db2.gz IKDZWYBIUODLEL-UHFFFAOYSA-N 0 3 184.283 1.021 20 30 ADEDHN Cc1n[nH]cc1CNCCCC#N 388200028 346548173 /nfs/dbraw/zinc/54/81/73/346548173.db2.gz ACMAMCLXBDPWNN-UHFFFAOYSA-N 0 3 178.239 1.112 20 30 ADEDHN N#CCCCCNCc1ncc[nH]1 388253632 346548869 /nfs/dbraw/zinc/54/88/69/346548869.db2.gz AMTXHZOUEBPSGS-UHFFFAOYSA-N 0 3 178.239 1.193 20 30 ADEDHN N#CC1(CNC2(C3CC3)CC2)CC1 388266298 346549416 /nfs/dbraw/zinc/54/94/16/346549416.db2.gz FNHRKTOGZLSJEB-UHFFFAOYSA-N 0 3 176.263 1.822 20 30 ADEDHN CN(CCCC#N)C1(CO)CCC1 388274458 346549461 /nfs/dbraw/zinc/54/94/61/346549461.db2.gz IDOUCHYXFAHESU-UHFFFAOYSA-N 0 3 182.267 1.137 20 30 ADEDHN N#CC1(CNC[C@@H]2CCSC2)CC1 388309599 346549727 /nfs/dbraw/zinc/54/97/27/346549727.db2.gz RDJGXEUAAMOTOE-VIFPVBQESA-N 0 3 196.319 1.633 20 30 ADEDHN N#CC1(CNC[C@H]2CCSC2)CC1 388309598 346549806 /nfs/dbraw/zinc/54/98/06/346549806.db2.gz RDJGXEUAAMOTOE-SECBINFHSA-N 0 3 196.319 1.633 20 30 ADEDHN C[C@@H]1C[C@H]1CNCC(C)(C)C#N 388394284 346552061 /nfs/dbraw/zinc/55/20/61/346552061.db2.gz GCMPVVUEAZVQMP-BDAKNGLRSA-N 0 3 166.268 1.782 20 30 ADEDHN C[C@@H]1C[C@@H]1CNCC(C)(C)C#N 388394287 346552171 /nfs/dbraw/zinc/55/21/71/346552171.db2.gz GCMPVVUEAZVQMP-RKDXNWHRSA-N 0 3 166.268 1.782 20 30 ADEDHN C[C@H]1C[C@@H]1CNCC(C)(C)C#N 388394285 346552395 /nfs/dbraw/zinc/55/23/95/346552395.db2.gz GCMPVVUEAZVQMP-DTWKUNHWSA-N 0 3 166.268 1.782 20 30 ADEDHN C[C@H]1C[C@H]1CNCC(C)(C)C#N 388394286 346552463 /nfs/dbraw/zinc/55/24/63/346552463.db2.gz GCMPVVUEAZVQMP-IUCAKERBSA-N 0 3 166.268 1.782 20 30 ADEDHN CCOCCCCNC(=O)C(C)C#N 388444266 346555079 /nfs/dbraw/zinc/55/50/79/346555079.db2.gz JFMGRWGKEHIRTF-SECBINFHSA-N 0 3 198.266 1.079 20 30 ADEDHN CCOCCCCNC(=O)C(C)C#N 388444268 346555296 /nfs/dbraw/zinc/55/52/96/346555296.db2.gz JFMGRWGKEHIRTF-VIFPVBQESA-N 0 3 198.266 1.079 20 30 ADEDHN C=CCN1CCC(COC)CC1 388519529 346558304 /nfs/dbraw/zinc/55/83/04/346558304.db2.gz WIPKGRRETMRYLX-UHFFFAOYSA-N 0 3 169.268 1.531 20 30 ADEDHN CN(CCCC#N)CC1(O)CCC1 388613178 346560545 /nfs/dbraw/zinc/56/05/45/346560545.db2.gz ZUMHUHQIHNTVMD-UHFFFAOYSA-N 0 3 182.267 1.137 20 30 ADEDHN C[C@H](NCCC#N)[C@@H]1CCCOC1 388644297 346562846 /nfs/dbraw/zinc/56/28/46/346562846.db2.gz PTNKLTAQUFIGHQ-VHSXEESVSA-N 0 3 182.267 1.305 20 30 ADEDHN C[C@@H](NCCC#N)[C@@H]1CCCOC1 388644295 346563006 /nfs/dbraw/zinc/56/30/06/346563006.db2.gz PTNKLTAQUFIGHQ-NXEZZACHSA-N 0 3 182.267 1.305 20 30 ADEDHN C[C@@H](NCCC#N)[C@H]1CCCOC1 388644298 346563069 /nfs/dbraw/zinc/56/30/69/346563069.db2.gz PTNKLTAQUFIGHQ-ZJUUUORDSA-N 0 3 182.267 1.305 20 30 ADEDHN C[C@H](NCCC#N)[C@H]1CCCOC1 388644296 346563128 /nfs/dbraw/zinc/56/31/28/346563128.db2.gz PTNKLTAQUFIGHQ-UWVGGRQHSA-N 0 3 182.267 1.305 20 30 ADEDHN CC(C)=CCCNCCC#N 397850588 346593944 /nfs/dbraw/zinc/59/39/44/346593944.db2.gz ZORZQQFFBLRCTA-UHFFFAOYSA-N 0 3 152.241 1.846 20 30 ADEDHN C=CCCCCCN(C)CC(N)=O 388745938 346565643 /nfs/dbraw/zinc/56/56/43/346565643.db2.gz YYONBDVVDRQHQL-UHFFFAOYSA-N 0 3 184.283 1.150 20 30 ADEDHN C[C@@H](O)CCN(C)[C@H](C)CCC#N 388769851 346566167 /nfs/dbraw/zinc/56/61/67/346566167.db2.gz GJSYSEZEAFQJAJ-NXEZZACHSA-N 0 3 184.283 1.381 20 30 ADEDHN C[C@@H](CCC#N)N(C)CC[C@@H](C)O 388769854 346566301 /nfs/dbraw/zinc/56/63/01/346566301.db2.gz GJSYSEZEAFQJAJ-VHSXEESVSA-N 0 3 184.283 1.381 20 30 ADEDHN C[C@H](O)CCN(C)[C@H](C)CCC#N 388769856 346566457 /nfs/dbraw/zinc/56/64/57/346566457.db2.gz GJSYSEZEAFQJAJ-ZJUUUORDSA-N 0 3 184.283 1.381 20 30 ADEDHN C[C@H](O)CCN(C)[C@@H](C)CCC#N 388769852 346566529 /nfs/dbraw/zinc/56/65/29/346566529.db2.gz GJSYSEZEAFQJAJ-UWVGGRQHSA-N 0 3 184.283 1.381 20 30 ADEDHN CC[C@]1(O)CCN(CCCC#N)C1 388791305 346566946 /nfs/dbraw/zinc/56/69/46/346566946.db2.gz 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/nfs/dbraw/zinc/56/96/66/346569666.db2.gz XVOBAOITLBIKRJ-WDEREUQCSA-N 0 3 196.294 1.789 20 30 ADEDHN CC#CCN(CCCC)CCOC 388911206 346569671 /nfs/dbraw/zinc/56/96/71/346569671.db2.gz PITSJAAMSSCKHA-UHFFFAOYSA-N 0 3 183.295 1.758 20 30 ADEDHN C[C@@H]1OCCN(CCCCC#N)[C@H]1C 388971454 346569736 /nfs/dbraw/zinc/56/97/36/346569736.db2.gz XVOBAOITLBIKRJ-QWRGUYRKSA-N 0 3 196.294 1.789 20 30 ADEDHN C[C@@H]1OCCN(CCCCC#N)[C@@H]1C 388971453 346569788 /nfs/dbraw/zinc/56/97/88/346569788.db2.gz XVOBAOITLBIKRJ-MNOVXSKESA-N 0 3 196.294 1.789 20 30 ADEDHN CCOCC(C)(C)CNCCC#N 388924896 346569914 /nfs/dbraw/zinc/56/99/14/346569914.db2.gz SMZCIZCYFOBHLV-UHFFFAOYSA-N 0 3 184.283 1.552 20 30 ADEDHN C[C@H]1OCCN(CCCCC#N)[C@@H]1C 388971451 346570234 /nfs/dbraw/zinc/57/02/34/346570234.db2.gz XVOBAOITLBIKRJ-GHMZBOCLSA-N 0 3 196.294 1.789 20 30 ADEDHN CCn1nccc1CNCCCC#N 389199365 346571074 /nfs/dbraw/zinc/57/10/74/346571074.db2.gz CMXBSOXDTNYLPQ-UHFFFAOYSA-N 0 3 192.266 1.296 20 30 ADEDHN COCC(C)(C)N(C)C(=O)C(C)C#N 389262826 346571453 /nfs/dbraw/zinc/57/14/53/346571453.db2.gz HHZWXMQNYGXWSZ-MRVPVSSYSA-N 0 3 198.266 1.029 20 30 ADEDHN CCn1cc(CNCCCC#N)cn1 389297019 346571481 /nfs/dbraw/zinc/57/14/81/346571481.db2.gz GVFFJBSAYZUGKY-UHFFFAOYSA-N 0 3 192.266 1.296 20 30 ADEDHN N#CC1(CNCC[C@@H]2CCOC2)CC1 389252310 346571513 /nfs/dbraw/zinc/57/15/13/346571513.db2.gz CTEOZTFOLGLXOV-SNVBAGLBSA-N 0 3 194.278 1.306 20 30 ADEDHN COCC(C)(C)N(C)C(=O)C(C)C#N 389262827 346571561 /nfs/dbraw/zinc/57/15/61/346571561.db2.gz HHZWXMQNYGXWSZ-QMMMGPOBSA-N 0 3 198.266 1.029 20 30 ADEDHN N#CC1(CNCC[C@H]2CCOC2)CC1 389252309 346571657 /nfs/dbraw/zinc/57/16/57/346571657.db2.gz CTEOZTFOLGLXOV-JTQLQIEISA-N 0 3 194.278 1.306 20 30 ADEDHN CO[C@@H](C)CN(C)CCCC#N 393338907 346576296 /nfs/dbraw/zinc/57/62/96/346576296.db2.gz QLTTVDIZCBAJEZ-VIFPVBQESA-N 0 3 170.256 1.257 20 30 ADEDHN CO[C@H](C)CN(C)CCCC#N 393338906 346576473 /nfs/dbraw/zinc/57/64/73/346576473.db2.gz QLTTVDIZCBAJEZ-SECBINFHSA-N 0 3 170.256 1.257 20 30 ADEDHN CC[C@@H](C)CNCC1(C#N)CC1 393350527 346576829 /nfs/dbraw/zinc/57/68/29/346576829.db2.gz RQQPOWRCMJIUTI-SECBINFHSA-N 0 3 166.268 1.926 20 30 ADEDHN CC[C@H](C)CNCC1(C#N)CC1 393350528 346577158 /nfs/dbraw/zinc/57/71/58/346577158.db2.gz RQQPOWRCMJIUTI-VIFPVBQESA-N 0 3 166.268 1.926 20 30 ADEDHN N=C(N)N=NC1CC[C@H]1C1CCC1 393486079 346577749 /nfs/dbraw/zinc/57/77/49/346577749.db2.gz QJOGGDHHIYJZGW-ZETCQYMHSA-N 0 3 180.255 1.036 20 30 ADEDHN CC(C)(CO)CCCNCCC#N 393389187 346577780 /nfs/dbraw/zinc/57/77/80/346577780.db2.gz ZOXGWXGGYOGJEH-UHFFFAOYSA-N 0 3 184.283 1.288 20 30 ADEDHN C[C@H](C#N)CN[C@H](C)[C@H]1CCCOC1 393675644 346580439 /nfs/dbraw/zinc/58/04/39/346580439.db2.gz BHBXZPYCRRCPEO-MXWKQRLJSA-N 0 3 196.294 1.551 20 30 ADEDHN C[C@H](C#N)CN[C@H](C)[C@@H]1CCCOC1 393675642 346580572 /nfs/dbraw/zinc/58/05/72/346580572.db2.gz BHBXZPYCRRCPEO-GMTAPVOTSA-N 0 3 196.294 1.551 20 30 ADEDHN C[C@H](C#N)CN[C@@H](C)[C@@H]1CCCOC1 393675646 346580736 /nfs/dbraw/zinc/58/07/36/346580736.db2.gz 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COCC1(N[C@H]2CC[C@H](C#N)C2)CC1 394342179 346584966 /nfs/dbraw/zinc/58/49/66/346584966.db2.gz YMVHFLGQLIOBJF-UWVGGRQHSA-N 0 3 194.278 1.447 20 30 ADEDHN COCC1(N[C@@H]2CC[C@@H](C#N)C2)CC1 394342178 346585042 /nfs/dbraw/zinc/58/50/42/346585042.db2.gz YMVHFLGQLIOBJF-NXEZZACHSA-N 0 3 194.278 1.447 20 30 ADEDHN N=C(N)N=NC1CCCC12CCC2 394867971 346585560 /nfs/dbraw/zinc/58/55/60/346585560.db2.gz QHKNQXLWPOXAQA-UHFFFAOYSA-N 0 3 180.255 1.180 20 30 ADEDHN CC[C@@H](O)CN1CCC[C@@H](CC#N)C1 397666723 346592756 /nfs/dbraw/zinc/59/27/56/346592756.db2.gz GWFLHFBHDZUAPH-WDEREUQCSA-N 0 3 196.294 1.383 20 30 ADEDHN CC[C@@H](O)CN1CCC[C@H](CC#N)C1 397666719 346592814 /nfs/dbraw/zinc/59/28/14/346592814.db2.gz GWFLHFBHDZUAPH-GHMZBOCLSA-N 0 3 196.294 1.383 20 30 ADEDHN CO[C@H](C)CN1CCC[C@H](CC#N)C1 397667516 346592875 /nfs/dbraw/zinc/59/28/75/346592875.db2.gz HACXXWFWJRNRCV-GHMZBOCLSA-N 0 3 196.294 1.647 20 30 ADEDHN N#CC[C@H]1CCCN(CCCCO)C1 397686842 346592914 /nfs/dbraw/zinc/59/29/14/346592914.db2.gz 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397680899 346593132 /nfs/dbraw/zinc/59/31/32/346593132.db2.gz SZBNWQABTOYEJZ-SNVBAGLBSA-N 0 3 196.294 1.573 20 30 ADEDHN COC[C@@H](C)N1CCC[C@H](CC#N)C1 397709709 346593141 /nfs/dbraw/zinc/59/31/41/346593141.db2.gz SKUNOEFJDJSGLH-GHMZBOCLSA-N 0 3 196.294 1.647 20 30 ADEDHN N#CC[C@@H]1CCCN(CCCCO)C1 397686843 346593147 /nfs/dbraw/zinc/59/31/47/346593147.db2.gz LUEOOVSYROPXHC-NSHDSACASA-N 0 3 196.294 1.385 20 30 ADEDHN COC[C@@H](C)N1CCC[C@@H](CC#N)C1 397709710 346593155 /nfs/dbraw/zinc/59/31/55/346593155.db2.gz SKUNOEFJDJSGLH-MNOVXSKESA-N 0 3 196.294 1.647 20 30 ADEDHN CC[C@H](O)CN1CCC[C@@H](CC#N)C1 397666722 346593200 /nfs/dbraw/zinc/59/32/00/346593200.db2.gz GWFLHFBHDZUAPH-QWRGUYRKSA-N 0 3 196.294 1.383 20 30 ADEDHN CC(C#N)C(=O)N[C@H](C)CCC1CC1 398050321 346594228 /nfs/dbraw/zinc/59/42/28/346594228.db2.gz ABGJGXOKOBGJKX-RKDXNWHRSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N[C@@H](C)CCC1CC1 398050319 346594394 /nfs/dbraw/zinc/59/43/94/346594394.db2.gz ABGJGXOKOBGJKX-IUCAKERBSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N[C@H](C)CCC1CC1 398050317 346594480 /nfs/dbraw/zinc/59/44/80/346594480.db2.gz ABGJGXOKOBGJKX-DTWKUNHWSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N[C@@H](C)CCC1CC1 398050316 346594626 /nfs/dbraw/zinc/59/46/26/346594626.db2.gz ABGJGXOKOBGJKX-BDAKNGLRSA-N 0 3 194.278 1.841 20 30 ADEDHN COCCC(C)(C)NC(=O)C(C)C#N 398325595 346595196 /nfs/dbraw/zinc/59/51/96/346595196.db2.gz ALXYSUJQCBTNEI-QMMMGPOBSA-N 0 3 198.266 1.077 20 30 ADEDHN COCCC(C)(C)NC(=O)C(C)C#N 398325593 346595789 /nfs/dbraw/zinc/59/57/89/346595789.db2.gz ALXYSUJQCBTNEI-MRVPVSSYSA-N 0 3 198.266 1.077 20 30 ADEDHN C=CCCNCc1cc(OC)ns1 399340674 346598906 /nfs/dbraw/zinc/59/89/06/346598906.db2.gz ZKJLDMMSNSCYHQ-UHFFFAOYSA-N 0 3 198.291 1.817 20 30 ADEDHN CC1(CO)CCN(CCCC#N)CC1 401777788 346617817 /nfs/dbraw/zinc/61/78/17/346617817.db2.gz OLRNJHPEBDRVMK-UHFFFAOYSA-N 0 3 196.294 1.385 20 30 ADEDHN N#CCCNCCC[C@H]1CCOC1 402095456 346627517 /nfs/dbraw/zinc/62/75/17/346627517.db2.gz WOLSVUJWUKCFOL-JTQLQIEISA-N 0 3 182.267 1.306 20 30 ADEDHN C[C@H]1C[C@H](NCC2(CC#N)CC2)CO1 402095317 346627533 /nfs/dbraw/zinc/62/75/33/346627533.db2.gz WLNQZOORTJMKRX-UWVGGRQHSA-N 0 3 194.278 1.447 20 30 ADEDHN C[C@@H]1C[C@@H](NCC2(CC#N)CC2)CO1 402095315 346627536 /nfs/dbraw/zinc/62/75/36/346627536.db2.gz WLNQZOORTJMKRX-NXEZZACHSA-N 0 3 194.278 1.447 20 30 ADEDHN C[C@@H]1C[C@H](NCC2(CC#N)CC2)CO1 402095320 346627644 /nfs/dbraw/zinc/62/76/44/346627644.db2.gz WLNQZOORTJMKRX-ZJUUUORDSA-N 0 3 194.278 1.447 20 30 ADEDHN N#CCCNCCC[C@@H]1CCOC1 402095460 346627804 /nfs/dbraw/zinc/62/78/04/346627804.db2.gz WOLSVUJWUKCFOL-SNVBAGLBSA-N 0 3 182.267 1.306 20 30 ADEDHN C[C@H]1C[C@@H](NCC2(CC#N)CC2)CO1 402095318 346627859 /nfs/dbraw/zinc/62/78/59/346627859.db2.gz WLNQZOORTJMKRX-VHSXEESVSA-N 0 3 194.278 1.447 20 30 ADEDHN C[C@H]1C[C@@H](NCCCC#N)CO1 402272651 346628766 /nfs/dbraw/zinc/62/87/66/346628766.db2.gz DRNBAPDPVDZOFE-DTWKUNHWSA-N 0 3 168.240 1.057 20 30 ADEDHN C[C@@H]1C[C@H](NCCCC#N)CO1 402272649 346628793 /nfs/dbraw/zinc/62/87/93/346628793.db2.gz DRNBAPDPVDZOFE-BDAKNGLRSA-N 0 3 168.240 1.057 20 30 ADEDHN C[C@H]1C[C@H](NCCCC#N)CO1 402272653 346629257 /nfs/dbraw/zinc/62/92/57/346629257.db2.gz DRNBAPDPVDZOFE-IUCAKERBSA-N 0 3 168.240 1.057 20 30 ADEDHN C[C@@H]1C[C@@H](NCCCC#N)CO1 402272655 346629365 /nfs/dbraw/zinc/62/93/65/346629365.db2.gz DRNBAPDPVDZOFE-RKDXNWHRSA-N 0 3 168.240 1.057 20 30 ADEDHN COC(C)(C)CN(C)C(=O)C(C)C#N 404241658 346639942 /nfs/dbraw/zinc/63/99/42/346639942.db2.gz FZIVJVNTZYFGMK-MRVPVSSYSA-N 0 3 198.266 1.029 20 30 ADEDHN COC(C)(C)CN(C)C(=O)C(C)C#N 404241659 346640118 /nfs/dbraw/zinc/64/01/18/346640118.db2.gz FZIVJVNTZYFGMK-QMMMGPOBSA-N 0 3 198.266 1.029 20 30 ADEDHN CN(CCCCCO)CC(C)(C)C#N 405068753 346656523 /nfs/dbraw/zinc/65/65/23/346656523.db2.gz CQPYAHFPOCJIES-UHFFFAOYSA-N 0 3 198.310 1.631 20 30 ADEDHN CN(CCCC#N)CC(C)(C)CO 590748133 346793119 /nfs/dbraw/zinc/79/31/19/346793119.db2.gz PUOSMLJWTHEAAT-UHFFFAOYSA-N 0 3 184.283 1.240 20 30 ADEDHN C=CCN(CC)CCOCC 586768195 346762815 /nfs/dbraw/zinc/76/28/15/346762815.db2.gz YTWVRVKICIUEPW-UHFFFAOYSA-N 0 3 157.257 1.531 20 30 ADEDHN CN(CCC(C)(C)C#N)C1(CO)CC1 586782737 346763609 /nfs/dbraw/zinc/76/36/09/346763609.db2.gz URFOGTPIUWKBEE-UHFFFAOYSA-N 0 3 196.294 1.383 20 30 ADEDHN CCN1CCN(CCCC#N)[C@H](C)C1 586778326 346763792 /nfs/dbraw/zinc/76/37/92/346763792.db2.gz QOCYWMFNBUBJGP-LLVKDONJSA-N 0 3 195.310 1.316 20 30 ADEDHN CCN1CCN(CCCC#N)[C@@H](C)C1 586778327 346763938 /nfs/dbraw/zinc/76/39/38/346763938.db2.gz QOCYWMFNBUBJGP-NSHDSACASA-N 0 3 195.310 1.316 20 30 ADEDHN C=CCCC(=O)NCCN(C)C1CC1 588091347 346765272 /nfs/dbraw/zinc/76/52/72/346765272.db2.gz PPWRPESVVYFINO-UHFFFAOYSA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCCC(=O)NC[C@H]1CCCN1C 588216697 346765691 /nfs/dbraw/zinc/76/56/91/346765691.db2.gz SRZFHCWBMGVITP-SNVBAGLBSA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCCC(=O)NCCN1CCCC1 588231105 346765780 /nfs/dbraw/zinc/76/57/80/346765780.db2.gz HNPIQAOGIHTVIB-UHFFFAOYSA-N 0 3 196.294 1.165 20 30 ADEDHN C=CCCC(=O)NC1CCN(C)CC1 588213894 346765941 /nfs/dbraw/zinc/76/59/41/346765941.db2.gz YBNNHVXPGAORFU-UHFFFAOYSA-N 0 3 196.294 1.163 20 30 ADEDHN C=C(C)CN(CC)[C@@H](C)C(=O)N(C)C 588783203 346767550 /nfs/dbraw/zinc/76/75/50/346767550.db2.gz QHRGEBVIBPHWJC-JTQLQIEISA-N 0 3 198.310 1.361 20 30 ADEDHN C=C(C)CN(CC)[C@H](C)C(=O)N(C)C 588783204 346767914 /nfs/dbraw/zinc/76/79/14/346767914.db2.gz QHRGEBVIBPHWJC-SNVBAGLBSA-N 0 3 198.310 1.361 20 30 ADEDHN C=CCNC(=O)CN(C)CC(C)(C)C 588902387 346768495 /nfs/dbraw/zinc/76/84/95/346768495.db2.gz KXQABBOCTWUMFU-UHFFFAOYSA-N 0 3 198.310 1.267 20 30 ADEDHN C=C(C)CN(CC)CCn1cncn1 589190256 346769466 /nfs/dbraw/zinc/76/94/66/346769466.db2.gz MGKVXOYZGQKQHQ-UHFFFAOYSA-N 0 3 194.282 1.176 20 30 ADEDHN C=C(C)CN1CCN(CC(C)C)CC1 589252882 346769564 /nfs/dbraw/zinc/76/95/64/346769564.db2.gz YJDUBXAPEPTOGM-UHFFFAOYSA-N 0 3 196.338 1.836 20 30 ADEDHN C=CCN1CCC[C@H](CCC(N)=O)C1 589154531 346769654 /nfs/dbraw/zinc/76/96/54/346769654.db2.gz KOEDWABXMVFGSN-SNVBAGLBSA-N 0 3 196.294 1.150 20 30 ADEDHN C=CCN1CCC[C@@H](CCC(N)=O)C1 589154521 346769719 /nfs/dbraw/zinc/76/97/19/346769719.db2.gz KOEDWABXMVFGSN-JTQLQIEISA-N 0 3 196.294 1.150 20 30 ADEDHN CCN(CCC(C)(C)C#N)[C@H](C)CO 590000464 346774673 /nfs/dbraw/zinc/77/46/73/346774673.db2.gz WGLGBZYXSTULGW-SNVBAGLBSA-N 0 3 198.310 1.629 20 30 ADEDHN C=CCNC(=O)CN1CCC[C@H]1CC 590061831 346776243 /nfs/dbraw/zinc/77/62/43/346776243.db2.gz FGWQJOGKHSRGHT-SNVBAGLBSA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCNC(=O)CN1CCC[C@@H]1CC 590061829 346776453 /nfs/dbraw/zinc/77/64/53/346776453.db2.gz FGWQJOGKHSRGHT-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN COCC[C@H](C)N(C)CC(C)(C)C#N 590123119 346776896 /nfs/dbraw/zinc/77/68/96/346776896.db2.gz JRURPCGUISVKEK-JTQLQIEISA-N 0 3 198.310 1.893 20 30 ADEDHN COCC[C@@H](C)N(C)CC(C)(C)C#N 590123120 346776950 /nfs/dbraw/zinc/77/69/50/346776950.db2.gz JRURPCGUISVKEK-SNVBAGLBSA-N 0 3 198.310 1.893 20 30 ADEDHN CC1=CCCN(CCOCCC#N)C1 590178752 346777962 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CC(C#N)C(=O)N[C@@H]1C[C@H]1C1CCC1 591796394 346822591 /nfs/dbraw/zinc/82/25/91/346822591.db2.gz PEELCXVHFTYOHP-UJNFCWOMSA-N 0 3 192.262 1.451 20 30 ADEDHN N#CC1(CNCC2(O)CCC2)CCC1 591770968 346822599 /nfs/dbraw/zinc/82/25/99/346822599.db2.gz XAVZTMNMRSBDTK-UHFFFAOYSA-N 0 3 194.278 1.185 20 30 ADEDHN N#CCCNCCC1CC(F)(F)C1 591771165 346822667 /nfs/dbraw/zinc/82/26/67/346822667.db2.gz WBFCYQGGJOOPCF-UHFFFAOYSA-N 0 3 188.221 1.925 20 30 ADEDHN C[C@@H]1C[C@H](CNCCC#N)[C@@H](C)O1 591771003 346822674 /nfs/dbraw/zinc/82/26/74/346822674.db2.gz HNSQVZOCDAPCMP-OPRDCNLKSA-N 0 3 182.267 1.303 20 30 ADEDHN CC1(C)C[C@H](CNCCC#N)CCO1 591771135 346822736 /nfs/dbraw/zinc/82/27/36/346822736.db2.gz NOTNDFOGXIUPBD-SNVBAGLBSA-N 0 3 196.294 1.695 20 30 ADEDHN C[C@@H]1C[C@@H](CNCCC#N)[C@@H](C)O1 591771001 346822769 /nfs/dbraw/zinc/82/27/69/346822769.db2.gz HNSQVZOCDAPCMP-BBBLOLIVSA-N 0 3 182.267 1.303 20 30 ADEDHN CCCCCN1CC[C@@](O)(CC#N)C1 592150000 346827510 /nfs/dbraw/zinc/82/75/10/346827510.db2.gz BFQDRFFCQFBBGA-NSHDSACASA-N 0 3 196.294 1.527 20 30 ADEDHN CCCCN1CC[C@@](O)(CC#N)C1 592148369 346827569 /nfs/dbraw/zinc/82/75/69/346827569.db2.gz XWKCJQJVQWROAO-JTQLQIEISA-N 0 3 182.267 1.137 20 30 ADEDHN CCCCN1CC[C@](O)(CC#N)C1 592148370 346827578 /nfs/dbraw/zinc/82/75/78/346827578.db2.gz XWKCJQJVQWROAO-SNVBAGLBSA-N 0 3 182.267 1.137 20 30 ADEDHN CCCCCN1CC[C@](O)(CC#N)C1 592149999 346827627 /nfs/dbraw/zinc/82/76/27/346827627.db2.gz BFQDRFFCQFBBGA-LLVKDONJSA-N 0 3 196.294 1.527 20 30 ADEDHN N#CC[C@@]1(O)CCN(CCC2CC2)C1 592150267 346827637 /nfs/dbraw/zinc/82/76/37/346827637.db2.gz CWTZYEUIRKDXJI-LLVKDONJSA-N 0 3 194.278 1.137 20 30 ADEDHN N#CC[C@]1(O)CCN(CCC2CC2)C1 592150268 346827769 /nfs/dbraw/zinc/82/77/69/346827769.db2.gz CWTZYEUIRKDXJI-NSHDSACASA-N 0 3 194.278 1.137 20 30 ADEDHN CCN(CCCC#N)CCSC 592202441 346828774 /nfs/dbraw/zinc/82/87/74/346828774.db2.gz JUZYXGFSYFYZKZ-UHFFFAOYSA-N 0 3 186.324 1.975 20 30 ADEDHN CC#CCN(CC)CCSC 592201535 346829165 /nfs/dbraw/zinc/82/91/65/346829165.db2.gz VMCLPLCMGQIRCN-UHFFFAOYSA-N 0 3 171.309 1.695 20 30 ADEDHN N#CCCN[C@H]1CC[C@@H](CO)CC1 592430971 346830206 /nfs/dbraw/zinc/83/02/06/346830206.db2.gz VTBVCXXJLULMTN-AOOOYVTPSA-N 0 3 182.267 1.041 20 30 ADEDHN N#CCCN[C@H]1CC[C@H](CO)CC1 592430976 346830800 /nfs/dbraw/zinc/83/08/00/346830800.db2.gz VTBVCXXJLULMTN-MGCOHNPYSA-N 0 3 182.267 1.041 20 30 ADEDHN CC[C@H](C[C@H](C)CO)NCCC#N 592431671 346831147 /nfs/dbraw/zinc/83/11/47/346831147.db2.gz XCZZBHMGUWZIOG-VHSXEESVSA-N 0 3 184.283 1.287 20 30 ADEDHN CC[C@@H](C[C@@H](C)CO)NCCC#N 592431672 346831207 /nfs/dbraw/zinc/83/12/07/346831207.db2.gz XCZZBHMGUWZIOG-ZJUUUORDSA-N 0 3 184.283 1.287 20 30 ADEDHN N#CCCNCC1(CCO)CCCC1 592431538 346831280 /nfs/dbraw/zinc/83/12/80/346831280.db2.gz BPFXSJXRZJOULY-UHFFFAOYSA-N 0 3 196.294 1.432 20 30 ADEDHN CCC(CC)(CCO)CNCCC#N 592431578 346831329 /nfs/dbraw/zinc/83/13/29/346831329.db2.gz LCWYWALUTHSEAX-UHFFFAOYSA-N 0 3 198.310 1.678 20 30 ADEDHN CC[C@@H](C[C@H](C)CO)NCCC#N 592431670 346831349 /nfs/dbraw/zinc/83/13/49/346831349.db2.gz XCZZBHMGUWZIOG-UWVGGRQHSA-N 0 3 184.283 1.287 20 30 ADEDHN CC[C@H](C[C@@H](C)CO)NCCC#N 592431669 346831370 /nfs/dbraw/zinc/83/13/70/346831370.db2.gz XCZZBHMGUWZIOG-NXEZZACHSA-N 0 3 184.283 1.287 20 30 ADEDHN CC1(CN2CC[C@@](O)(CC#N)C2)CC1 592522375 346832852 /nfs/dbraw/zinc/83/28/52/346832852.db2.gz MTTKXJDZAZGSRO-NSHDSACASA-N 0 3 194.278 1.137 20 30 ADEDHN CC1(CN2CC[C@](O)(CC#N)C2)CC1 592522374 346833031 /nfs/dbraw/zinc/83/30/31/346833031.db2.gz MTTKXJDZAZGSRO-LLVKDONJSA-N 0 3 194.278 1.137 20 30 ADEDHN C[C@@H](CCC#N)N1CCCOCC1 593004936 346834860 /nfs/dbraw/zinc/83/48/60/346834860.db2.gz LAUQQTMKIUDJIB-JTQLQIEISA-N 0 3 182.267 1.401 20 30 ADEDHN C[C@H](CCC#N)N1CCC(C)(O)CC1 593014880 346834963 /nfs/dbraw/zinc/83/49/63/346834963.db2.gz IHSBWWVMQCKXHV-SNVBAGLBSA-N 0 3 196.294 1.525 20 30 ADEDHN C[C@@H](CCC#N)N1CCC(C)(O)CC1 593014879 346835143 /nfs/dbraw/zinc/83/51/43/346835143.db2.gz 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N#CCCNC1(C2CCC2)CC1 593080954 346836918 /nfs/dbraw/zinc/83/69/18/346836918.db2.gz NOIMNCBVDVJIHS-UHFFFAOYSA-N 0 3 164.252 1.822 20 30 ADEDHN C[C@@H](CCO)N(C)CCC(C)(C)C#N 593107578 346836969 /nfs/dbraw/zinc/83/69/69/346836969.db2.gz FILJOQVLSFFTLF-JTQLQIEISA-N 0 3 198.310 1.629 20 30 ADEDHN N#C[C@H]1CC[C@@H](N2CCC[C@@H](O)C2)C1 593117531 346838152 /nfs/dbraw/zinc/83/81/52/346838152.db2.gz YNPNYUVVXJVDKE-HBNTYKKESA-N 0 3 194.278 1.135 20 30 ADEDHN N#C[C@H]1CC[C@H](N2CCC[C@@H](O)C2)C1 593117530 346838226 /nfs/dbraw/zinc/83/82/26/346838226.db2.gz YNPNYUVVXJVDKE-GARJFASQSA-N 0 3 194.278 1.135 20 30 ADEDHN CCC(C#N)C(=O)NCC(C)(C)C#N 593594193 346840410 /nfs/dbraw/zinc/84/04/10/346840410.db2.gz ONZNUIXWRNEMJU-MRVPVSSYSA-N 0 3 193.250 1.202 20 30 ADEDHN CCC(C#N)C(=O)NCC(C)(C)C#N 593594194 346840572 /nfs/dbraw/zinc/84/05/72/346840572.db2.gz ONZNUIXWRNEMJU-QMMMGPOBSA-N 0 3 193.250 1.202 20 30 ADEDHN CCC(C#N)C(=O)N[C@H](CC)CC#N 593605766 346841084 /nfs/dbraw/zinc/84/10/84/346841084.db2.gz 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346842377 /nfs/dbraw/zinc/84/23/77/346842377.db2.gz DNIUONFUSUJIBB-QMMMGPOBSA-N 0 3 192.262 1.595 20 30 ADEDHN CC(C#N)C(=O)NC1(C2CCC2)CC1 593834987 346842414 /nfs/dbraw/zinc/84/24/14/346842414.db2.gz MSAAMLDWOLXOGL-QMMMGPOBSA-N 0 3 192.262 1.595 20 30 ADEDHN CC(C#N)C(=O)N1CCC[C@@H](F)C1 593895005 346842488 /nfs/dbraw/zinc/84/24/88/346842488.db2.gz XEORLRRISXCQNC-JGVFFNPUSA-N 0 3 184.214 1.107 20 30 ADEDHN CC(C#N)C(=O)N1CCC[C@H](F)C1 593895006 346842513 /nfs/dbraw/zinc/84/25/13/346842513.db2.gz XEORLRRISXCQNC-SFYZADRCSA-N 0 3 184.214 1.107 20 30 ADEDHN CC[C@@H](CC#N)NCCCCC#N 594009477 346845127 /nfs/dbraw/zinc/84/51/27/346845127.db2.gz TWWYHBLBTYMGEA-JTQLQIEISA-N 0 3 179.267 1.962 20 30 ADEDHN CC[C@H](CC#N)NCCCCC#N 594009478 346845161 /nfs/dbraw/zinc/84/51/61/346845161.db2.gz TWWYHBLBTYMGEA-SNVBAGLBSA-N 0 3 179.267 1.962 20 30 ADEDHN C[C@H](O)CN(CCCC#N)C1CC1 594056546 346845672 /nfs/dbraw/zinc/84/56/72/346845672.db2.gz WVHPJPXVUMFCMT-VIFPVBQESA-N 0 3 182.267 1.135 20 30 ADEDHN C[C@@H](O)CN(CCCC#N)C1CC1 594056545 346845909 /nfs/dbraw/zinc/84/59/09/346845909.db2.gz WVHPJPXVUMFCMT-SECBINFHSA-N 0 3 182.267 1.135 20 30 ADEDHN C=C1CCN(CCCNC(C)=O)CC1 594754333 346851167 /nfs/dbraw/zinc/85/11/67/346851167.db2.gz NFLHUWOTSZHEIE-UHFFFAOYSA-N 0 3 196.294 1.165 20 30 ADEDHN C=C1CCN(CCC(=O)NCC)CC1 594733839 346851461 /nfs/dbraw/zinc/85/14/61/346851461.db2.gz PXIKJZFQWVVMDT-UHFFFAOYSA-N 0 3 196.294 1.165 20 30 ADEDHN C=C1CCN(CCCCCO)CC1 594877868 346852082 /nfs/dbraw/zinc/85/20/82/346852082.db2.gz VVYRNBPQQRHBDC-UHFFFAOYSA-N 0 3 183.295 1.801 20 30 ADEDHN Cc1c[nH]c(CNCCCCC#N)n1 594920976 346855901 /nfs/dbraw/zinc/85/59/01/346855901.db2.gz OAZCCJUNCWNISJ-UHFFFAOYSA-N 0 3 192.266 1.502 20 30 ADEDHN Cc1ncc(CNCCCC#N)n1C 594943224 346856050 /nfs/dbraw/zinc/85/60/50/346856050.db2.gz OMTKMHXJPOJCMI-UHFFFAOYSA-N 0 3 192.266 1.122 20 30 ADEDHN N#C[C@@H]1CCC[C@@H](NC/C=C\CO)C1 595065380 346856510 /nfs/dbraw/zinc/85/65/10/346856510.db2.gz APZULYHBBIGMPJ-JLVKAVFRSA-N 0 3 194.278 1.207 20 30 ADEDHN N#C[C@@H]1CCC[C@H](NC/C=C\CO)C1 595065382 346856673 /nfs/dbraw/zinc/85/66/73/346856673.db2.gz APZULYHBBIGMPJ-OVVPUXAQSA-N 0 3 194.278 1.207 20 30 ADEDHN N#C[C@@H]1CCC[C@@H](NC/C=C/CO)C1 595065379 346856715 /nfs/dbraw/zinc/85/67/15/346856715.db2.gz APZULYHBBIGMPJ-COUIAZAYSA-N 0 3 194.278 1.207 20 30 ADEDHN N#C[C@@H]1CCC[C@H](NC/C=C/CO)C1 595065381 346856755 /nfs/dbraw/zinc/85/67/55/346856755.db2.gz APZULYHBBIGMPJ-OIDVMBJGSA-N 0 3 194.278 1.207 20 30 ADEDHN CO[C@@]1(C)C[C@H]1N[C@H]1CC[C@H](C#N)C1 595106840 346857303 /nfs/dbraw/zinc/85/73/03/346857303.db2.gz MTENMLRRAYHYSM-MMWGEVLESA-N 0 3 194.278 1.446 20 30 ADEDHN CO[C@@]1(C)C[C@H]1N[C@@H]1CC[C@H](C#N)C1 595106842 346857358 /nfs/dbraw/zinc/85/73/58/346857358.db2.gz MTENMLRRAYHYSM-ZDCRXTMVSA-N 0 3 194.278 1.446 20 30 ADEDHN CO[C@@]1(C)C[C@H]1N[C@@H]1CC[C@@H](C#N)C1 595106839 346857543 /nfs/dbraw/zinc/85/75/43/346857543.db2.gz MTENMLRRAYHYSM-DBIOUOCHSA-N 0 3 194.278 1.446 20 30 ADEDHN CO[C@@]1(C)C[C@H]1N[C@H]1CC[C@@H](C#N)C1 595106841 346857610 /nfs/dbraw/zinc/85/76/10/346857610.db2.gz MTENMLRRAYHYSM-YTWAJWBKSA-N 0 3 194.278 1.446 20 30 ADEDHN CN(CCCCC#N)Cc1cnc[nH]1 595597772 346861450 /nfs/dbraw/zinc/86/14/50/346861450.db2.gz VJLLVTXJUDSZSB-UHFFFAOYSA-N 0 3 192.266 1.535 20 30 ADEDHN C[C@H](O)[C@H]1CCCN1CC1(C#N)CC1 595767124 346863352 /nfs/dbraw/zinc/86/33/52/346863352.db2.gz URQLZVGGVQAHSC-VHSXEESVSA-N 0 3 194.278 1.135 20 30 ADEDHN C[C@@H](O)[C@H]1CCCN1CC1(C#N)CC1 595767123 346863311 /nfs/dbraw/zinc/86/33/11/346863311.db2.gz URQLZVGGVQAHSC-NXEZZACHSA-N 0 3 194.278 1.135 20 30 ADEDHN CN(CCCC#N)CC1=CCSC1 595888769 346869754 /nfs/dbraw/zinc/86/97/54/346869754.db2.gz OERQUOVZMIVJHN-UHFFFAOYSA-N 0 3 196.319 1.895 20 30 ADEDHN C[C@H]1CN(CCCC#N)C[C@@]1(C)CO 595874486 346869852 /nfs/dbraw/zinc/86/98/52/346869852.db2.gz PBMBUFRYIJUUKL-QWRGUYRKSA-N 0 3 196.294 1.240 20 30 ADEDHN C[C@@H]1CN(CCCC#N)C[C@]1(C)CO 595874483 346870039 /nfs/dbraw/zinc/87/00/39/346870039.db2.gz PBMBUFRYIJUUKL-GHMZBOCLSA-N 0 3 196.294 1.240 20 30 ADEDHN C[C@H]1CN(CCCC#N)C[C@]1(C)CO 595874488 346870055 /nfs/dbraw/zinc/87/00/55/346870055.db2.gz PBMBUFRYIJUUKL-WDEREUQCSA-N 0 3 196.294 1.240 20 30 ADEDHN C[C@@H]1CN(CCCC#N)C[C@@]1(C)CO 595874485 346870135 /nfs/dbraw/zinc/87/01/35/346870135.db2.gz PBMBUFRYIJUUKL-MNOVXSKESA-N 0 3 196.294 1.240 20 30 ADEDHN C=C[C@H](CO)NCCC(C)(C)C#N 595863467 346870177 /nfs/dbraw/zinc/87/01/77/346870177.db2.gz HOZBULWXPDHJEC-SECBINFHSA-N 0 3 182.267 1.063 20 30 ADEDHN C=C[C@H](CO)NCCSC(C)C 595873139 346870253 /nfs/dbraw/zinc/87/02/53/346870253.db2.gz LFJSYNACSNTTMH-SECBINFHSA-N 0 3 189.324 1.265 20 30 ADEDHN CC(C#N)C(=O)NCCC1CSC1 597789556 346892734 /nfs/dbraw/zinc/89/27/34/346892734.db2.gz NQTMSCUSQQPJPB-SSDOTTSWSA-N 0 3 198.291 1.015 20 30 ADEDHN CC(C#N)C(=O)N1[C@@H](C)CCC1(C)C 597753121 346892794 /nfs/dbraw/zinc/89/27/94/346892794.db2.gz MYKUSPMOAHZKNE-IUCAKERBSA-N 0 3 194.278 1.936 20 30 ADEDHN CC(C#N)C(=O)N1[C@H](C)CCC1(C)C 597753123 346892821 /nfs/dbraw/zinc/89/28/21/346892821.db2.gz 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CC(C#N)C(=O)NCCC(C)(C)F 598200143 346895717 /nfs/dbraw/zinc/89/57/17/346895717.db2.gz ZCDVBZRHEPYRMV-ZETCQYMHSA-N 0 3 186.230 1.400 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@@H]2C[C@@H]2C1 598329770 346896164 /nfs/dbraw/zinc/89/61/64/346896164.db2.gz LEHXWANLSBDISS-IWSPIJDZSA-N 0 3 178.235 1.014 20 30 ADEDHN CC(C#N)C(=O)NCC1=CCCC1 598375889 346897389 /nfs/dbraw/zinc/89/73/89/346897389.db2.gz IXEDHILFFXOJPS-QMMMGPOBSA-N 0 3 178.235 1.373 20 30 ADEDHN CC(C)CC1(NC(=O)C(C)C#N)CC1 598403608 346897467 /nfs/dbraw/zinc/89/74/67/346897467.db2.gz GKALFZYPRYGZCV-SECBINFHSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N[C@@]1(C)CC1(C)C 598388517 346897479 /nfs/dbraw/zinc/89/74/79/346897479.db2.gz ZCZDKDSRJWJOJM-XVKPBYJWSA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C#N)C(=O)N[C@@]1(C)CC1(C)C 598388516 346897629 /nfs/dbraw/zinc/89/76/29/346897629.db2.gz ZCZDKDSRJWJOJM-XCBNKYQSSA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C)CC1(NC(=O)C(C)C#N)CC1 598403609 346897657 /nfs/dbraw/zinc/89/76/57/346897657.db2.gz GKALFZYPRYGZCV-VIFPVBQESA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)NCC1=CCCC1 598375887 346897694 /nfs/dbraw/zinc/89/76/94/346897694.db2.gz IXEDHILFFXOJPS-MRVPVSSYSA-N 0 3 178.235 1.373 20 30 ADEDHN CC(C#N)C(=O)N[C@]1(C)CC1(C)C 598388515 346897737 /nfs/dbraw/zinc/89/77/37/346897737.db2.gz ZCZDKDSRJWJOJM-OIBJUYFYSA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C#N)C(=O)N[C@]1(C)CC1(C)C 598388514 346897744 /nfs/dbraw/zinc/89/77/44/346897744.db2.gz ZCZDKDSRJWJOJM-GMSGAONNSA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C#N)C(=O)N(C)C[C@@H]1CC1(C)C 598552026 346899065 /nfs/dbraw/zinc/89/90/65/346899065.db2.gz ZMLNWWIARJFGPH-IUCAKERBSA-N 0 3 194.278 1.651 20 30 ADEDHN CC(C#N)C(=O)N(C)C[C@@H]1CC1(C)C 598552024 346899088 /nfs/dbraw/zinc/89/90/88/346899088.db2.gz ZMLNWWIARJFGPH-BDAKNGLRSA-N 0 3 194.278 1.651 20 30 ADEDHN C=CCN(C)C[C@H](O)CC(C)(C)C#N 598607427 346898789 /nfs/dbraw/zinc/89/87/89/346898789.db2.gz KOILGIXGPPCUHW-SNVBAGLBSA-N 0 3 196.294 1.405 20 30 ADEDHN C[C@H]1CCN(CCCC#N)C[C@@H]1CO 598645844 346898941 /nfs/dbraw/zinc/89/89/41/346898941.db2.gz MZSXJXBTILUYGS-WDEREUQCSA-N 0 3 196.294 1.240 20 30 ADEDHN C[C@@H]1CCN(CCCC#N)C[C@H]1CO 598645842 346899022 /nfs/dbraw/zinc/89/90/22/346899022.db2.gz MZSXJXBTILUYGS-MNOVXSKESA-N 0 3 196.294 1.240 20 30 ADEDHN CC(C#N)C(=O)N(C)C[C@H]1CC1(C)C 598552027 346899141 /nfs/dbraw/zinc/89/91/41/346899141.db2.gz ZMLNWWIARJFGPH-RKDXNWHRSA-N 0 3 194.278 1.651 20 30 ADEDHN CC(C#N)C(=O)N(C)C[C@H]1CC1(C)C 598552025 346899269 /nfs/dbraw/zinc/89/92/69/346899269.db2.gz ZMLNWWIARJFGPH-DTWKUNHWSA-N 0 3 194.278 1.651 20 30 ADEDHN C=CCN(C)C[C@@H](O)CC(C)(C)C#N 598607426 346899297 /nfs/dbraw/zinc/89/92/97/346899297.db2.gz KOILGIXGPPCUHW-JTQLQIEISA-N 0 3 196.294 1.405 20 30 ADEDHN C[C@H]1CCN(CCCC#N)C[C@H]1CO 598645843 346899310 /nfs/dbraw/zinc/89/93/10/346899310.db2.gz MZSXJXBTILUYGS-QWRGUYRKSA-N 0 3 196.294 1.240 20 30 ADEDHN C[C@@H]1CCN(CCCC#N)C[C@@H]1CO 598645841 346899364 /nfs/dbraw/zinc/89/93/64/346899364.db2.gz MZSXJXBTILUYGS-GHMZBOCLSA-N 0 3 196.294 1.240 20 30 ADEDHN CC1CC(CNC(=O)C(C)C#N)C1 598778037 346900265 /nfs/dbraw/zinc/90/02/65/346900265.db2.gz HKYJLNBJDJDCAH-MGURRDGZSA-N 0 3 180.251 1.308 20 30 ADEDHN CC1CC(CNC(=O)C(C)C#N)C1 598778038 346900338 /nfs/dbraw/zinc/90/03/38/346900338.db2.gz HKYJLNBJDJDCAH-QJAFJHJLSA-N 0 3 180.251 1.308 20 30 ADEDHN N#CCCOCCN(C1CC1)C1CC1 599599077 346904671 /nfs/dbraw/zinc/90/46/71/346904671.db2.gz IDEBNXKWXPFDHX-UHFFFAOYSA-N 0 3 194.278 1.543 20 30 ADEDHN C[C@H](CC#N)NCC1CC=CC1 600604214 346911733 /nfs/dbraw/zinc/91/17/33/346911733.db2.gz CTFBEVKVZBHUSB-SECBINFHSA-N 0 3 164.252 1.844 20 30 ADEDHN C[C@@H](CC#N)NCC1CC=CC1 600604215 346911782 /nfs/dbraw/zinc/91/17/82/346911782.db2.gz CTFBEVKVZBHUSB-VIFPVBQESA-N 0 3 164.252 1.844 20 30 ADEDHN C=CCNC(=O)CN(C)C[C@H](C)CC 600655236 346914790 /nfs/dbraw/zinc/91/47/90/346914790.db2.gz SGCUZPDRCPMXFL-SNVBAGLBSA-N 0 3 198.310 1.267 20 30 ADEDHN C=CC1CCN([C@@H](CC)C(N)=O)CC1 600681439 346914864 /nfs/dbraw/zinc/91/48/64/346914864.db2.gz KBJMGQXSOALXNC-JTQLQIEISA-N 0 3 196.294 1.148 20 30 ADEDHN C=CCNC(=O)CN(C)C[C@@H](C)CC 600655235 346914981 /nfs/dbraw/zinc/91/49/81/346914981.db2.gz SGCUZPDRCPMXFL-JTQLQIEISA-N 0 3 198.310 1.267 20 30 ADEDHN C=CC1CCN([C@H](CC)C(N)=O)CC1 600681446 346915245 /nfs/dbraw/zinc/91/52/45/346915245.db2.gz KBJMGQXSOALXNC-SNVBAGLBSA-N 0 3 196.294 1.148 20 30 ADEDHN C=CC1CCN(CC(=O)NCC)CC1 601067616 346920645 /nfs/dbraw/zinc/92/06/45/346920645.db2.gz PJIWFZWVJJMXAF-UHFFFAOYSA-N 0 3 196.294 1.021 20 30 ADEDHN CN(C)CCS[C@@H](C#N)C1CC1 601078976 346921202 /nfs/dbraw/zinc/92/12/02/346921202.db2.gz UBTYWCVFDBQNPC-VIFPVBQESA-N 0 3 184.308 1.583 20 30 ADEDHN CN(C)CCS[C@H](C#N)C1CC1 601078975 346921248 /nfs/dbraw/zinc/92/12/48/346921248.db2.gz UBTYWCVFDBQNPC-SECBINFHSA-N 0 3 184.308 1.583 20 30 ADEDHN N#CCCCNCc1ccc(=O)[nH]c1 601114029 346922362 /nfs/dbraw/zinc/92/23/62/346922362.db2.gz URODBZVDQNRDGX-UHFFFAOYSA-N 0 3 191.234 1.181 20 30 ADEDHN CC(C#N)C(=O)N1CCC(C)(F)CC1 601869057 346925468 /nfs/dbraw/zinc/92/54/68/346925468.db2.gz NGJYXAILRPINDE-MRVPVSSYSA-N 0 3 198.241 1.497 20 30 ADEDHN CC(C#N)C(=O)N1CCC(C)(F)CC1 601869068 346925493 /nfs/dbraw/zinc/92/54/93/346925493.db2.gz NGJYXAILRPINDE-QMMMGPOBSA-N 0 3 198.241 1.497 20 30 ADEDHN CC(C)N(C)Cc1cccc(C#N)n1 602429297 346931304 /nfs/dbraw/zinc/93/13/04/346931304.db2.gz PASHBZMMECRLIF-UHFFFAOYSA-N 0 3 189.262 1.793 20 30 ADEDHN C[C@@H](CCC#N)CN1CCO[C@H](C)C1 602436205 346931783 /nfs/dbraw/zinc/93/17/83/346931783.db2.gz WFRVOIPZHXQIOS-WDEREUQCSA-N 0 3 196.294 1.647 20 30 ADEDHN C[C@@H](CCC#N)CN1CCO[C@@H](C)C1 602436204 346932082 /nfs/dbraw/zinc/93/20/82/346932082.db2.gz WFRVOIPZHXQIOS-QWRGUYRKSA-N 0 3 196.294 1.647 20 30 ADEDHN C[C@H](CCC#N)CN1CCO[C@H](C)C1 602436202 346932162 /nfs/dbraw/zinc/93/21/62/346932162.db2.gz WFRVOIPZHXQIOS-GHMZBOCLSA-N 0 3 196.294 1.647 20 30 ADEDHN C[C@H]1CN(C[C@H](C)CCC#N)CCO1 602436203 346932256 /nfs/dbraw/zinc/93/22/56/346932256.db2.gz WFRVOIPZHXQIOS-MNOVXSKESA-N 0 3 196.294 1.647 20 30 ADEDHN CCCN(C)Cc1cccc(C#N)n1 602437711 346932298 /nfs/dbraw/zinc/93/22/98/346932298.db2.gz JURSDXVURDVXLY-UHFFFAOYSA-N 0 3 189.262 1.795 20 30 ADEDHN CCCCNCc1cccc(C#N)n1 602501595 346933822 /nfs/dbraw/zinc/93/38/22/346933822.db2.gz IEWQOUFBEZAGRM-UHFFFAOYSA-N 0 3 189.262 1.843 20 30 ADEDHN CC(C)CNCc1cccc(C#N)n1 602501028 346933894 /nfs/dbraw/zinc/93/38/94/346933894.db2.gz CJHZZJDHYLEXSX-UHFFFAOYSA-N 0 3 189.262 1.699 20 30 ADEDHN C[C@H](CCC#N)CNCc1cc[nH]n1 602513411 346934317 /nfs/dbraw/zinc/93/43/17/346934317.db2.gz XQHFLJIJSRZXCX-SECBINFHSA-N 0 3 192.266 1.439 20 30 ADEDHN C[C@@H](CCC#N)CNCc1cc[nH]n1 602513412 346934326 /nfs/dbraw/zinc/93/43/26/346934326.db2.gz XQHFLJIJSRZXCX-VIFPVBQESA-N 0 3 192.266 1.439 20 30 ADEDHN CC[C@H](C)NCc1cccc(C#N)n1 602505972 346934421 /nfs/dbraw/zinc/93/44/21/346934421.db2.gz QZBYDFPCOVFGOC-VIFPVBQESA-N 0 3 189.262 1.841 20 30 ADEDHN CC[C@@H](C)NCc1cccc(C#N)n1 602505971 346934478 /nfs/dbraw/zinc/93/44/78/346934478.db2.gz QZBYDFPCOVFGOC-SECBINFHSA-N 0 3 189.262 1.841 20 30 ADEDHN N#Cc1cccc(CNCCCF)n1 602570794 346936365 /nfs/dbraw/zinc/93/63/65/346936365.db2.gz UCJMELRPGCFDAK-UHFFFAOYSA-N 0 3 193.225 1.402 20 30 ADEDHN CC(C)(C)NCc1cccc(C#N)n1 602593761 346936451 /nfs/dbraw/zinc/93/64/51/346936451.db2.gz OOBMAYIWOKLEPU-UHFFFAOYSA-N 0 3 189.262 1.841 20 30 ADEDHN N#Cc1cccc(CNC2CC=CC2)n1 602570475 346936538 /nfs/dbraw/zinc/93/65/38/346936538.db2.gz WAUOBVFBMUIRIL-UHFFFAOYSA-N 0 3 199.257 1.761 20 30 ADEDHN C[C@@H](CCC#N)CNCc1ccno1 602606868 346937236 /nfs/dbraw/zinc/93/72/36/346937236.db2.gz DPFLWJWZYLZFND-VIFPVBQESA-N 0 3 193.250 1.704 20 30 ADEDHN C[C@H](CCC#N)CNCc1ccno1 602606866 346937426 /nfs/dbraw/zinc/93/74/26/346937426.db2.gz DPFLWJWZYLZFND-SECBINFHSA-N 0 3 193.250 1.704 20 30 ADEDHN CCOC1CC(CN[C@H](C)CC#N)C1 602607238 346937895 /nfs/dbraw/zinc/93/78/95/346937895.db2.gz HNVRDGYYWAUMDJ-KPPDAEKUSA-N 0 3 196.294 1.693 20 30 ADEDHN CCOC1CC(CN[C@@H](C)CC#N)C1 602607239 346937868 /nfs/dbraw/zinc/93/78/68/346937868.db2.gz 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/nfs/dbraw/zinc/01/47/75/347014775.db2.gz LHULULKMLMRJGM-UHFFFAOYSA-N 0 3 159.298 1.857 20 30 ADEDHN N#CCCN1CCC[C@H]1C1CC1 609133660 347016098 /nfs/dbraw/zinc/01/60/98/347016098.db2.gz OZHYGVQIODTGPP-JTQLQIEISA-N 0 3 164.252 1.774 20 30 ADEDHN N#CCCCCNCc1nccs1 609140479 347016159 /nfs/dbraw/zinc/01/61/59/347016159.db2.gz HTFGJAXXDJNVFL-UHFFFAOYSA-N 0 3 195.291 1.927 20 30 ADEDHN N#CCCN1CCC[C@@H]1C1CC1 609133661 347016270 /nfs/dbraw/zinc/01/62/70/347016270.db2.gz OZHYGVQIODTGPP-SNVBAGLBSA-N 0 3 164.252 1.774 20 30 ADEDHN CN(CCCC#N)CCn1cccn1 609540919 347018857 /nfs/dbraw/zinc/01/88/57/347018857.db2.gz PSYIWDBGQMGSRW-UHFFFAOYSA-N 0 3 192.266 1.119 20 30 ADEDHN CCCCCN(CCO)CCCC#N 609572658 347019168 /nfs/dbraw/zinc/01/91/68/347019168.db2.gz OBZQTJSXXQKVCN-UHFFFAOYSA-N 0 3 198.310 1.775 20 30 ADEDHN CC(C#N)C(=O)N1CCC2(CC1)CC2 609921766 347020684 /nfs/dbraw/zinc/02/06/84/347020684.db2.gz AZKTYRCKMAAKRW-VIFPVBQESA-N 0 3 192.262 1.549 20 30 ADEDHN CC(C#N)C(=O)N1CCC2(CC1)CC2 609921765 347020929 /nfs/dbraw/zinc/02/09/29/347020929.db2.gz AZKTYRCKMAAKRW-SECBINFHSA-N 0 3 192.262 1.549 20 30 ADEDHN Cc1occc1CNC(=O)C(C)C#N 609921037 347021056 /nfs/dbraw/zinc/02/10/56/347021056.db2.gz GGPGCZQAXYBCBK-ZETCQYMHSA-N 0 3 192.218 1.364 20 30 ADEDHN Cc1occc1CNC(=O)C(C)C#N 609921036 347021199 /nfs/dbraw/zinc/02/11/99/347021199.db2.gz GGPGCZQAXYBCBK-SSDOTTSWSA-N 0 3 192.218 1.364 20 30 ADEDHN N#CCCCN(CCCCO)C1CC1 610161298 347021785 /nfs/dbraw/zinc/02/17/85/347021785.db2.gz FBBPVPVRABYQFQ-UHFFFAOYSA-N 0 3 196.294 1.527 20 30 ADEDHN CC#CCN(CCC(=O)OC)C(C)C 610213429 347022649 /nfs/dbraw/zinc/02/26/49/347022649.db2.gz JMXTZGJOZRRCFD-UHFFFAOYSA-N 0 3 197.278 1.283 20 30 ADEDHN CCC1(O)CCN(CCCC#N)CC1 610370264 347024452 /nfs/dbraw/zinc/02/44/52/347024452.db2.gz GFSIYBXAVLVXET-UHFFFAOYSA-N 0 3 196.294 1.527 20 30 ADEDHN COC[C@H]1CCCN1CCCC#N 610605139 347027336 /nfs/dbraw/zinc/02/73/36/347027336.db2.gz MNIJJBPNMKFUSK-SNVBAGLBSA-N 0 3 182.267 1.401 20 30 ADEDHN COC[C@@H]1CCCN1CCCC#N 610605138 347027367 /nfs/dbraw/zinc/02/73/67/347027367.db2.gz MNIJJBPNMKFUSK-JTQLQIEISA-N 0 3 182.267 1.401 20 30 ADEDHN CN(CCCCC#N)Cc1cn[nH]c1 610662125 347028279 /nfs/dbraw/zinc/02/82/79/347028279.db2.gz LCPPTSIFOOPMGV-UHFFFAOYSA-N 0 3 192.266 1.535 20 30 ADEDHN CN(CCC#N)CCN1CCCCC1 610656459 347028324 /nfs/dbraw/zinc/02/83/24/347028324.db2.gz ZKIPMXQFWCWCPK-UHFFFAOYSA-N 0 3 195.310 1.318 20 30 ADEDHN CC#CCN(C)CCSC 610677035 347029112 /nfs/dbraw/zinc/02/91/12/347029112.db2.gz SGKRQMQCMFYNPU-UHFFFAOYSA-N 0 3 157.282 1.305 20 30 ADEDHN C=CCN(C)CCSC 610821295 347031562 /nfs/dbraw/zinc/03/15/62/347031562.db2.gz URULLZGEDRJLPI-UHFFFAOYSA-N 0 3 145.271 1.467 20 30 ADEDHN CC(C#N)C(=O)NC(C(C)C)C(C)C 610926169 347032528 /nfs/dbraw/zinc/03/25/28/347032528.db2.gz PFCYGLUTNRVFGA-VIFPVBQESA-N 0 3 196.294 1.943 20 30 ADEDHN CC#CCN1CCC[C@@H]1CSC 610859558 347032643 /nfs/dbraw/zinc/03/26/43/347032643.db2.gz NVJZCMCCYJCYQQ-SNVBAGLBSA-N 0 3 183.320 1.837 20 30 ADEDHN CC(C#N)C(=O)NC(C(C)C)C(C)C 610926168 347032671 /nfs/dbraw/zinc/03/26/71/347032671.db2.gz PFCYGLUTNRVFGA-SECBINFHSA-N 0 3 196.294 1.943 20 30 ADEDHN CC#CCN1CCC[C@H]1CSC 610859554 347032910 /nfs/dbraw/zinc/03/29/10/347032910.db2.gz NVJZCMCCYJCYQQ-JTQLQIEISA-N 0 3 183.320 1.837 20 30 ADEDHN C[C@H](O)[C@H]1CCCN(CCCC#N)C1 610998977 347033308 /nfs/dbraw/zinc/03/33/08/347033308.db2.gz DGGQZSWBPMBWQT-QWRGUYRKSA-N 0 3 196.294 1.383 20 30 ADEDHN C[C@@H](O)[C@@H]1CCCN(CCCC#N)C1 610998975 347033363 /nfs/dbraw/zinc/03/33/63/347033363.db2.gz DGGQZSWBPMBWQT-GHMZBOCLSA-N 0 3 196.294 1.383 20 30 ADEDHN CC#CCN1CCC[C@@H]1CC(=O)OC 610991150 347033415 /nfs/dbraw/zinc/03/34/15/347033415.db2.gz SJKDINBINYREJQ-SNVBAGLBSA-N 0 3 195.262 1.037 20 30 ADEDHN C[C@@H](O)[C@H]1CCCN(CCCC#N)C1 610998976 347033560 /nfs/dbraw/zinc/03/35/60/347033560.db2.gz DGGQZSWBPMBWQT-MNOVXSKESA-N 0 3 196.294 1.383 20 30 ADEDHN C[C@H](O)[C@@H]1CCCN(CCCC#N)C1 610998978 347033721 /nfs/dbraw/zinc/03/37/21/347033721.db2.gz DGGQZSWBPMBWQT-WDEREUQCSA-N 0 3 196.294 1.383 20 30 ADEDHN CC#CCN1CCC[C@H]1CC(=O)OC 610991149 347033816 /nfs/dbraw/zinc/03/38/16/347033816.db2.gz SJKDINBINYREJQ-JTQLQIEISA-N 0 3 195.262 1.037 20 30 ADEDHN Cc1[nH]ncc1CN(C)[C@@H](C)CC#N 611268635 347037154 /nfs/dbraw/zinc/03/71/54/347037154.db2.gz XCQDOMFNMCOONM-QMMMGPOBSA-N 0 3 192.266 1.452 20 30 ADEDHN Cc1[nH]ncc1CN(C)[C@H](C)CC#N 611268633 347037185 /nfs/dbraw/zinc/03/71/85/347037185.db2.gz XCQDOMFNMCOONM-MRVPVSSYSA-N 0 3 192.266 1.452 20 30 ADEDHN N#CCSCCCN1CC=CCC1 611517204 347039154 /nfs/dbraw/zinc/03/91/54/347039154.db2.gz IHNJMBMLBMYAHX-UHFFFAOYSA-N 0 3 196.319 1.895 20 30 ADEDHN CN(CCC(C)(C)C#N)C1CC(O)C1 612740972 347051726 /nfs/dbraw/zinc/05/17/26/347051726.db2.gz GBDMQYZBTJYDFF-UHFFFAOYSA-N 0 3 196.294 1.381 20 30 ADEDHN C[C@@]1(CO)CCCN1CC1(C#N)CC1 612745209 347052048 /nfs/dbraw/zinc/05/20/48/347052048.db2.gz UNHXAOVCYNXUFM-JTQLQIEISA-N 0 3 194.278 1.137 20 30 ADEDHN C[C@]1(CO)CCCN1CC1(C#N)CC1 612745210 347052139 /nfs/dbraw/zinc/05/21/39/347052139.db2.gz UNHXAOVCYNXUFM-SNVBAGLBSA-N 0 3 194.278 1.137 20 30 ADEDHN C=CCN1CCC[C@@H](c2cc[nH]n2)C1 613208850 347056867 /nfs/dbraw/zinc/05/68/67/347056867.db2.gz LQTGLIYLGJAXEM-SNVBAGLBSA-N 0 3 191.278 1.775 20 30 ADEDHN C=CCN1CCC[C@H](c2cc[nH]n2)C1 613208849 347056911 /nfs/dbraw/zinc/05/69/11/347056911.db2.gz LQTGLIYLGJAXEM-JTQLQIEISA-N 0 3 191.278 1.775 20 30 ADEDHN C=CCN(C)[C@H](C)COC 613453918 347060172 /nfs/dbraw/zinc/06/01/72/347060172.db2.gz PBMISNNVTIQLGR-MRVPVSSYSA-N 0 3 143.230 1.139 20 30 ADEDHN C=CCN(C)[C@@H](C)COC 613453920 347060366 /nfs/dbraw/zinc/06/03/66/347060366.db2.gz PBMISNNVTIQLGR-QMMMGPOBSA-N 0 3 143.230 1.139 20 30 ADEDHN C=CCNC(=O)CN(C)CCC(C)C 613502169 347060793 /nfs/dbraw/zinc/06/07/93/347060793.db2.gz JAKCRZOODGRRNX-UHFFFAOYSA-N 0 3 198.310 1.267 20 30 ADEDHN C=C(C)CN1CCN(CC2CC2)CC1 613484914 347061070 /nfs/dbraw/zinc/06/10/70/347061070.db2.gz LAONOFZJWLOBMA-UHFFFAOYSA-N 0 3 194.322 1.590 20 30 ADEDHN CN(CCCC#N)CCN(C)C1CC1 613751919 347063608 /nfs/dbraw/zinc/06/36/08/347063608.db2.gz MGKNOAXQWKOAER-UHFFFAOYSA-N 0 3 195.310 1.316 20 30 ADEDHN C=CCNC(=O)[C@H](C)N(C)CC1CC1 613815581 347064226 /nfs/dbraw/zinc/06/42/26/347064226.db2.gz HCVMBQKQPVQMOD-VIFPVBQESA-N 0 3 196.294 1.019 20 30 ADEDHN C=CCNC(=O)[C@@H](C)N(C)CC1CC1 613815580 347064432 /nfs/dbraw/zinc/06/44/32/347064432.db2.gz HCVMBQKQPVQMOD-SECBINFHSA-N 0 3 196.294 1.019 20 30 ADEDHN C=CCN(C[C@@H]1CCC(=O)N1)C(C)C 613864709 347064965 /nfs/dbraw/zinc/06/49/65/347064965.db2.gz DKIGINLENPMGCP-JTQLQIEISA-N 0 3 196.294 1.161 20 30 ADEDHN COCC1=CCN(CCCC#N)CC1 614222338 347069161 /nfs/dbraw/zinc/06/91/61/347069161.db2.gz TUVCNRWFRAFKTI-UHFFFAOYSA-N 0 3 194.278 1.569 20 30 ADEDHN C=CCN(CCCOC)CCOC 614371482 347070558 /nfs/dbraw/zinc/07/05/58/347070558.db2.gz RMNDTOPJQVNALN-UHFFFAOYSA-N 0 3 187.283 1.157 20 30 ADEDHN C=C(C)CN(C)CCOC 614369421 347070825 /nfs/dbraw/zinc/07/08/25/347070825.db2.gz SCQPWWPNPPMISD-UHFFFAOYSA-N 0 3 143.230 1.141 20 30 ADEDHN CC(C)(O)CN(CCCC#N)C1CC1 614587619 347072230 /nfs/dbraw/zinc/07/22/30/347072230.db2.gz UAELOHBRHNDTPI-UHFFFAOYSA-N 0 3 196.294 1.525 20 30 ADEDHN C=CCN(C)CCCSCC#N 614578684 347072560 /nfs/dbraw/zinc/07/25/60/347072560.db2.gz KCHUKCJVSCVKQW-UHFFFAOYSA-N 0 3 184.308 1.751 20 30 ADEDHN C=CCN(C)CCSCC 614578320 347072781 /nfs/dbraw/zinc/07/27/81/347072781.db2.gz VDZLVCPRWHOSCV-UHFFFAOYSA-N 0 3 159.298 1.857 20 30 ADEDHN CC(C#N)C(=O)NCC1CC(C)(C)C1 614900827 347075240 /nfs/dbraw/zinc/07/52/40/347075240.db2.gz LPRFYDCJVNLUPZ-MRVPVSSYSA-N 0 3 194.278 1.698 20 30 ADEDHN CC(C#N)C(=O)NCC1CC(C)(C)C1 614900833 347075402 /nfs/dbraw/zinc/07/54/02/347075402.db2.gz LPRFYDCJVNLUPZ-QMMMGPOBSA-N 0 3 194.278 1.698 20 30 ADEDHN C[C@@H](CCC#N)N1CCC(CO)CC1 616014916 347089904 /nfs/dbraw/zinc/08/99/04/347089904.db2.gz OLVRODYCTFZYSD-JTQLQIEISA-N 0 3 196.294 1.383 20 30 ADEDHN COC1CCN([C@@H](C)CCC#N)CC1 616014621 347090069 /nfs/dbraw/zinc/09/00/69/347090069.db2.gz VUIADJLZWQFEBX-JTQLQIEISA-N 0 3 196.294 1.789 20 30 ADEDHN CCN1CCN([C@H](C)CCC#N)CC1 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C=CCCNC(=O)[C@H](C(C)C)N(C)C 617615160 347177765 /nfs/dbraw/zinc/17/77/65/347177765.db2.gz ATBANQZJNVZVIQ-JTQLQIEISA-N 0 3 198.310 1.265 20 30 ADEDHN C=CCCNC(=O)CN(C)CCC 617615696 347178199 /nfs/dbraw/zinc/17/81/99/347178199.db2.gz XUPULOIHFRIFPY-UHFFFAOYSA-N 0 3 184.283 1.021 20 30 ADEDHN C=CCCNC(=O)[C@H](CC)N(C)C 617616883 347178217 /nfs/dbraw/zinc/17/82/17/347178217.db2.gz LPGZDNWUHGFEKE-VIFPVBQESA-N 0 3 184.283 1.019 20 30 ADEDHN C=CCCNC(=O)C1CCN(C)CC1 617615919 347178420 /nfs/dbraw/zinc/17/84/20/347178420.db2.gz BXKBQLPJDMBHCN-UHFFFAOYSA-N 0 3 196.294 1.021 20 30 ADEDHN C=CCCNC(=O)[C@@H](CC)N(C)C 617616882 347178577 /nfs/dbraw/zinc/17/85/77/347178577.db2.gz LPGZDNWUHGFEKE-SECBINFHSA-N 0 3 184.283 1.019 20 30 ADEDHN C=CCN(C)C[C@@H]1CCCCO1 618446436 347190191 /nfs/dbraw/zinc/19/01/91/347190191.db2.gz RGAJHXRDUCRSTJ-JTQLQIEISA-N 0 3 169.268 1.673 20 30 ADEDHN C=CCN(C)C[C@H]1CCCCO1 618446437 347190023 /nfs/dbraw/zinc/19/00/23/347190023.db2.gz RGAJHXRDUCRSTJ-SNVBAGLBSA-N 0 3 169.268 1.673 20 30 ADEDHN C[C@H](CCC#N)CN1CCN(C)CC1 618887478 347194563 /nfs/dbraw/zinc/19/45/63/347194563.db2.gz ZYVOMQNICLDSIE-LLVKDONJSA-N 0 3 195.310 1.174 20 30 ADEDHN C[C@@H](CCC#N)CN1CCN(C)CC1 618887480 347194589 /nfs/dbraw/zinc/19/45/89/347194589.db2.gz ZYVOMQNICLDSIE-NSHDSACASA-N 0 3 195.310 1.174 20 30 ADEDHN CC#CCN(C)CCCSC 619623977 347203901 /nfs/dbraw/zinc/20/39/01/347203901.db2.gz JVKWXFSWVULWHU-UHFFFAOYSA-N 0 3 171.309 1.695 20 30 ADEDHN C=CCN(C)CC1(CC(=O)OC)CC1 619651466 347204273 /nfs/dbraw/zinc/20/42/73/347204273.db2.gz MPTWUMLXGKLCAG-UHFFFAOYSA-N 0 3 197.278 1.448 20 30 ADEDHN C=CCN1CCC[C@@H](CNC(C)=O)C1 620750264 347217933 /nfs/dbraw/zinc/21/79/33/347217933.db2.gz ZDHDGRZOOIXRQR-NSHDSACASA-N 0 3 196.294 1.021 20 30 ADEDHN C=CCN1CCC[C@H](CNC(C)=O)C1 620750263 347217954 /nfs/dbraw/zinc/21/79/54/347217954.db2.gz ZDHDGRZOOIXRQR-LLVKDONJSA-N 0 3 196.294 1.021 20 30 ADEDHN C=CCNC(=O)[C@@H](C)N(C)CC(C)C 620937635 347221205 /nfs/dbraw/zinc/22/12/05/347221205.db2.gz CGFZKMKYJBNVGZ-SNVBAGLBSA-N 0 3 198.310 1.265 20 30 ADEDHN C=CCNC(=O)[C@H](C)N(C)CC(C)C 620937631 347221265 /nfs/dbraw/zinc/22/12/65/347221265.db2.gz CGFZKMKYJBNVGZ-JTQLQIEISA-N 0 3 198.310 1.265 20 30 ADEDHN C=C[C@H](CO)NCc1ccnc(C)c1 621322206 347225775 /nfs/dbraw/zinc/22/57/75/347225775.db2.gz NLXGTGVBZXIVHO-LLVKDONJSA-N 0 3 192.262 1.027 20 30 ADEDHN C=CCN(CC)C[C@@H]1CCCO1 621322591 347225799 /nfs/dbraw/zinc/22/57/99/347225799.db2.gz XWZZKBDOXNZNPW-JTQLQIEISA-N 0 3 169.268 1.673 20 30 ADEDHN CC#CCN1CC(C)(C)CC[C@@H]1CO 621379172 347228604 /nfs/dbraw/zinc/22/86/04/347228604.db2.gz OETHRGHRWRIMRK-LLVKDONJSA-N 0 3 195.306 1.493 20 30 ADEDHN CC#CCN1CC(C)(C)CC[C@H]1CO 621379173 347228676 /nfs/dbraw/zinc/22/86/76/347228676.db2.gz OETHRGHRWRIMRK-NSHDSACASA-N 0 3 195.306 1.493 20 30 ADEDHN C=CCN(CC=C)CCn1cccn1 621729945 347230827 /nfs/dbraw/zinc/23/08/27/347230827.db2.gz LWSRCNXLKRYFIC-UHFFFAOYSA-N 0 3 191.278 1.557 20 30 ADEDHN C=CCNC(=O)[C@@H]1CCCN1CCC 623948049 347267762 /nfs/dbraw/zinc/26/77/62/347267762.db2.gz BHBYTPVXCOLHAS-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCNC(=O)[C@H]1CCCN1CCC 623948050 347267975 /nfs/dbraw/zinc/26/79/75/347267975.db2.gz BHBYTPVXCOLHAS-SNVBAGLBSA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCNC(=O)[C@H](C)N1CC[C@H](C)C1 624771814 347281140 /nfs/dbraw/zinc/28/11/40/347281140.db2.gz AVXPDECZASNFSI-UWVGGRQHSA-N 0 3 196.294 1.019 20 30 ADEDHN C=CCNC(=O)[C@@H](C)N1CC[C@H](C)C1 624771815 347281179 /nfs/dbraw/zinc/28/11/79/347281179.db2.gz AVXPDECZASNFSI-VHSXEESVSA-N 0 3 196.294 1.019 20 30 ADEDHN C=CCNC(=O)[C@@H](C)N1CC[C@@H](C)C1 624771804 347281193 /nfs/dbraw/zinc/28/11/93/347281193.db2.gz AVXPDECZASNFSI-NXEZZACHSA-N 0 3 196.294 1.019 20 30 ADEDHN C=CCNC(=O)[C@H](C)N1CC[C@@H](C)C1 624771816 347281509 /nfs/dbraw/zinc/28/15/09/347281509.db2.gz AVXPDECZASNFSI-ZJUUUORDSA-N 0 3 196.294 1.019 20 30 ADEDHN CC#CCN(C)C[C@H]1C[C@@H]1C 625449894 347286294 /nfs/dbraw/zinc/28/62/94/347286294.db2.gz NMLFHCIUCVFTPL-VHSXEESVSA-N 0 3 151.253 1.598 20 30 ADEDHN C=CCCCN1CCc2nc[nH]c2C1 625438128 347286342 /nfs/dbraw/zinc/28/63/42/347286342.db2.gz QCLAVLUACSQNAN-UHFFFAOYSA-N 0 3 191.278 1.734 20 30 ADEDHN C=CCCN1CCc2nc[nH]c2C1 625435952 347286372 /nfs/dbraw/zinc/28/63/72/347286372.db2.gz ZSLHMCUEAQPZHT-UHFFFAOYSA-N 0 3 177.251 1.344 20 30 ADEDHN CC#CCN(C)C[C@@H]1C[C@H]1C 625449895 347286443 /nfs/dbraw/zinc/28/64/43/347286443.db2.gz NMLFHCIUCVFTPL-ZJUUUORDSA-N 0 3 151.253 1.598 20 30 ADEDHN CC#CCN(C)C[C@@H]1C[C@@H]1C 625449893 347286668 /nfs/dbraw/zinc/28/66/68/347286668.db2.gz NMLFHCIUCVFTPL-UWVGGRQHSA-N 0 3 151.253 1.598 20 30 ADEDHN CC#CCN(C)C[C@H]1C[C@H]1C 625449892 347286777 /nfs/dbraw/zinc/28/67/77/347286777.db2.gz NMLFHCIUCVFTPL-NXEZZACHSA-N 0 3 151.253 1.598 20 30 ADEDHN CCC#C[C@@H](C)N(C)CC1(C)COC1 625792830 347292186 /nfs/dbraw/zinc/29/21/86/347292186.db2.gz ZIHBXPGFKPQXSO-LLVKDONJSA-N 0 3 195.306 1.757 20 30 ADEDHN CCC#C[C@H](C)N(C)CC1(C)COC1 625792831 347292293 /nfs/dbraw/zinc/29/22/93/347292293.db2.gz ZIHBXPGFKPQXSO-NSHDSACASA-N 0 3 195.306 1.757 20 30 ADEDHN COCC#CCN(C1CC1)C1CC1 625843367 347293631 /nfs/dbraw/zinc/29/36/31/347293631.db2.gz UJEIGMHJFFJSAN-UHFFFAOYSA-N 0 3 179.263 1.263 20 30 ADEDHN C=CCOCCN(C1CC1)C1CC1 625842112 347293763 /nfs/dbraw/zinc/29/37/63/347293763.db2.gz WNLACOZPUFYDAB-UHFFFAOYSA-N 0 3 181.279 1.816 20 30 ADEDHN C=CCCCCN1CCC[C@H]1C(N)=O 625869500 347293800 /nfs/dbraw/zinc/29/38/00/347293800.db2.gz SICOACMPOWOFCX-JTQLQIEISA-N 0 3 196.294 1.292 20 30 ADEDHN CCC#C[C@@H](C)N(C)C[C@H]1C[C@@H](O)C1 626046178 347296960 /nfs/dbraw/zinc/29/69/60/347296960.db2.gz STBXSFCAONXNBQ-UTUOFQBUSA-N 0 3 195.306 1.491 20 30 ADEDHN C=CCN1CCCC[C@@H]1CNC(C)=O 626154347 347299758 /nfs/dbraw/zinc/29/97/58/347299758.db2.gz MJZGLNWNGFXIOT-LLVKDONJSA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCN1CCCC[C@H]1CNC(C)=O 626154348 347299995 /nfs/dbraw/zinc/29/99/95/347299995.db2.gz MJZGLNWNGFXIOT-NSHDSACASA-N 0 3 196.294 1.163 20 30 ADEDHN C=C(C)c1nc2c(s1)CNCC2 629729788 347357057 /nfs/dbraw/zinc/35/70/57/347357057.db2.gz DETCVHICTAIPEN-UHFFFAOYSA-N 0 3 180.276 1.822 20 30 ADEDHN C=C(C)c1cccc([C@@H](CO)NC)c1 629729961 347357630 /nfs/dbraw/zinc/35/76/30/347357630.db2.gz LHEPSAMOIOCACS-GFCCVEGCSA-N 0 3 191.274 1.973 20 30 ADEDHN C=C(C)c1cnn(CCN(C)C)c1 629730111 347357672 /nfs/dbraw/zinc/35/76/72/347357672.db2.gz RUSLENOULIJYDM-UHFFFAOYSA-N 0 3 179.267 1.478 20 30 ADEDHN C=C(C)c1cccc([C@H](CO)NC)c1 629729962 347357753 /nfs/dbraw/zinc/35/77/53/347357753.db2.gz LHEPSAMOIOCACS-LBPRGKRZSA-N 0 3 191.274 1.973 20 30 ADEDHN C=CCN(C)C(=O)CN(C)C1CCC1 629983675 347358372 /nfs/dbraw/zinc/35/83/72/347358372.db2.gz UXNDRWDMCVQFMJ-UHFFFAOYSA-N 0 3 196.294 1.115 20 30 ADEDHN C=C[C@@H](C)NCc1ccc(=O)[nH]c1 631087789 347376285 /nfs/dbraw/zinc/37/62/85/347376285.db2.gz GHBPSZFWKMYHMP-MRVPVSSYSA-N 0 3 178.235 1.451 20 30 ADEDHN C=C[C@H](C)NCc1ccc(=O)[nH]c1 631087790 347376479 /nfs/dbraw/zinc/37/64/79/347376479.db2.gz GHBPSZFWKMYHMP-QMMMGPOBSA-N 0 3 178.235 1.451 20 30 ADEDHN C=CCN(C)C(=O)[C@@H]1CCCCN1C 635819033 347449102 /nfs/dbraw/zinc/44/91/02/347449102.db2.gz SODPSEGFOVRACS-JTQLQIEISA-N 0 3 196.294 1.115 20 30 ADEDHN C=CCNC(=O)[C@H](N)CCC(C)C 637871829 347467531 /nfs/dbraw/zinc/46/75/31/347467531.db2.gz SWUFDCIEZRKWOP-SECBINFHSA-N 0 3 184.283 1.052 20 30 ADEDHN C=CCNC(=O)[C@@H](N)CCC(C)C 637871830 347467565 /nfs/dbraw/zinc/46/75/65/347467565.db2.gz SWUFDCIEZRKWOP-VIFPVBQESA-N 0 3 184.283 1.052 20 30 ADEDHN C=C[C@@H](C)NC(=O)[C@H](N)CCC(C)C 638000992 347471942 /nfs/dbraw/zinc/47/19/42/347471942.db2.gz AKFLOMKHQDRXOL-NXEZZACHSA-N 0 3 198.310 1.441 20 30 ADEDHN C=C[C@H](C)NC(=O)[C@@H](N)CCC(C)C 638000996 347472019 /nfs/dbraw/zinc/47/20/19/347472019.db2.gz AKFLOMKHQDRXOL-UWVGGRQHSA-N 0 3 198.310 1.441 20 30 ADEDHN C=C[C@@H](C)NC(=O)[C@@H](N)CCC(C)C 638000999 347472338 /nfs/dbraw/zinc/47/23/38/347472338.db2.gz AKFLOMKHQDRXOL-ZJUUUORDSA-N 0 3 198.310 1.441 20 30 ADEDHN C=C[C@H](C)NC(=O)[C@H](N)CCC(C)C 638000997 347472390 /nfs/dbraw/zinc/47/23/90/347472390.db2.gz AKFLOMKHQDRXOL-VHSXEESVSA-N 0 3 198.310 1.441 20 30 ADEDHN C=CC[C@H](C)NC(=O)[C@@H](C)NCC 638007862 347472868 /nfs/dbraw/zinc/47/28/68/347472868.db2.gz CERKOSILVSYNLV-DTWKUNHWSA-N 0 3 184.283 1.065 20 30 ADEDHN C=CC[C@H](C)NC(=O)[C@H](C)NCC 638007863 347472940 /nfs/dbraw/zinc/47/29/40/347472940.db2.gz CERKOSILVSYNLV-IUCAKERBSA-N 0 3 184.283 1.065 20 30 ADEDHN C=CC[C@@H](C)NC(=O)[C@@H](C)NCC 638007864 347472951 /nfs/dbraw/zinc/47/29/51/347472951.db2.gz CERKOSILVSYNLV-RKDXNWHRSA-N 0 3 184.283 1.065 20 30 ADEDHN C=CC[C@@H](C)NC(=O)[C@H](C)NCC 638007861 347473145 /nfs/dbraw/zinc/47/31/45/347473145.db2.gz CERKOSILVSYNLV-BDAKNGLRSA-N 0 3 184.283 1.065 20 30 ADEDHN C=CCN(C)C(=O)[C@@H](N)CCC(C)C 638222270 347476683 /nfs/dbraw/zinc/47/66/83/347476683.db2.gz LBNOYBJNFNHNMA-JTQLQIEISA-N 0 3 198.310 1.394 20 30 ADEDHN C=CCN(C)C(=O)[C@H](N)CCC(C)C 638222271 347476829 /nfs/dbraw/zinc/47/68/29/347476829.db2.gz LBNOYBJNFNHNMA-SNVBAGLBSA-N 0 3 198.310 1.394 20 30 ADEDHN C=CCN(C(=O)[C@@H](C)NCC)C1CC1 638316169 347478590 /nfs/dbraw/zinc/47/85/90/347478590.db2.gz QHOFUQARMFKCMH-SECBINFHSA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCN(C(=O)[C@H](C)NCC)C1CC1 638316184 347478817 /nfs/dbraw/zinc/47/88/17/347478817.db2.gz QHOFUQARMFKCMH-VIFPVBQESA-N 0 3 196.294 1.161 20 30 ADEDHN C=C1CCN(C(=O)[C@H](C)NCC)CC1 638381260 347480008 /nfs/dbraw/zinc/48/00/08/347480008.db2.gz KUCQOKGELWNYIO-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN C=C1CCN(C(=O)[C@@H](C)NCC)CC1 638381264 347480030 /nfs/dbraw/zinc/48/00/30/347480030.db2.gz KUCQOKGELWNYIO-SNVBAGLBSA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCCNC(=O)[C@H](N)CCC(C)C 638405671 347480761 /nfs/dbraw/zinc/48/07/61/347480761.db2.gz FUOXLHSRPULKDG-SNVBAGLBSA-N 0 3 198.310 1.442 20 30 ADEDHN C=CCCNC(=O)[C@@H](N)CCC(C)C 638405670 347481014 /nfs/dbraw/zinc/48/10/14/347481014.db2.gz FUOXLHSRPULKDG-JTQLQIEISA-N 0 3 198.310 1.442 20 30 ADEDHN C=CCCC(C)(C)CNC(=O)CN 638874573 347494331 /nfs/dbraw/zinc/49/43/31/347494331.db2.gz GQTDMDDMMHDBMH-UHFFFAOYSA-N 0 3 184.283 1.054 20 30 ADEDHN C=C(C)CN(C)Cc1ccc(=O)[nH]c1 638909212 347494966 /nfs/dbraw/zinc/49/49/66/347494966.db2.gz DHBVRUQPOLQSQD-UHFFFAOYSA-N 0 3 192.262 1.795 20 30 ADEDHN C=CCN(C)C[C@H](CCC)OC 639068133 347500833 /nfs/dbraw/zinc/50/08/33/347500833.db2.gz RCOUCXVTRVYKLV-JTQLQIEISA-N 0 3 171.284 1.919 20 30 ADEDHN C=CCN(C)C[C@@H](CCC)OC 639068134 347500896 /nfs/dbraw/zinc/50/08/96/347500896.db2.gz RCOUCXVTRVYKLV-SNVBAGLBSA-N 0 3 171.284 1.919 20 30 ADEDHN C=C[C@H](CO)N[C@H]1CS[C@@H](C)C1 639327725 347511062 /nfs/dbraw/zinc/51/10/62/347511062.db2.gz RRNRULZOFPZYCN-DJLDLDEBSA-N 0 3 187.308 1.017 20 30 ADEDHN C=C[C@H](CO)N[C@@H]1CS[C@H](C)C1 639327726 347511136 /nfs/dbraw/zinc/51/11/36/347511136.db2.gz RRNRULZOFPZYCN-HLTSFMKQSA-N 0 3 187.308 1.017 20 30 ADEDHN C=C[C@H](CO)N[C@H]1CS[C@H](C)C1 639327727 347511289 /nfs/dbraw/zinc/51/12/89/347511289.db2.gz RRNRULZOFPZYCN-IWSPIJDZSA-N 0 3 187.308 1.017 20 30 ADEDHN C=C[C@H](CO)N[C@@H]1CS[C@@H](C)C1 639327728 347511331 /nfs/dbraw/zinc/51/13/31/347511331.db2.gz RRNRULZOFPZYCN-YIZRAAEISA-N 0 3 187.308 1.017 20 30 ADEDHN CC#CCN(C)C[C@@H]1CCO[C@H]1C 639659530 347531010 /nfs/dbraw/zinc/53/10/10/347531010.db2.gz PJMVEYCNTXUKFY-QWRGUYRKSA-N 0 3 181.279 1.367 20 30 ADEDHN CC#CCN(C)C[C@H]1CCO[C@H]1C 639659533 347531070 /nfs/dbraw/zinc/53/10/70/347531070.db2.gz PJMVEYCNTXUKFY-WDEREUQCSA-N 0 3 181.279 1.367 20 30 ADEDHN CC#CCN(C)C[C@H]1CCO[C@@H]1C 639659527 347531126 /nfs/dbraw/zinc/53/11/26/347531126.db2.gz PJMVEYCNTXUKFY-GHMZBOCLSA-N 0 3 181.279 1.367 20 30 ADEDHN CC#CCN(C)C[C@@H]1CCO[C@@H]1C 639659529 347531171 /nfs/dbraw/zinc/53/11/71/347531171.db2.gz PJMVEYCNTXUKFY-MNOVXSKESA-N 0 3 181.279 1.367 20 30 ADEDHN C=CC[C@H]1CCCN(CC(C)=O)C1 639798781 347534482 /nfs/dbraw/zinc/53/44/82/347534482.db2.gz NLYJRNMAPIBOPM-NSHDSACASA-N 0 3 181.279 1.864 20 30 ADEDHN C=CC[C@@H]1CCCN(CC(C)=O)C1 639798780 347534632 /nfs/dbraw/zinc/53/46/32/347534632.db2.gz NLYJRNMAPIBOPM-LLVKDONJSA-N 0 3 181.279 1.864 20 30 ADEDHN C=CCN1CCC(C)(F)CC1 640069771 347544545 /nfs/dbraw/zinc/54/45/45/347544545.db2.gz MGVMXVGHLAPZHR-UHFFFAOYSA-N 0 3 157.232 1.996 20 30 ADEDHN C=CCN1C[C@@H]2C[C@H]1CN2CC=C 640049480 347544790 /nfs/dbraw/zinc/54/47/90/347544790.db2.gz TUMLPHLFZYJDID-QWRGUYRKSA-N 0 3 178.279 1.117 20 30 ADEDHN CC#CCN1CCC(C)(F)CC1 640074288 347545275 /nfs/dbraw/zinc/54/52/75/347545275.db2.gz RLLNFKWUYCLIEC-UHFFFAOYSA-N 0 3 169.243 1.834 20 30 ADEDHN CC#CCCN1CCN(C)C(C)(C)C1 640400127 347550264 /nfs/dbraw/zinc/55/02/64/347550264.db2.gz SFIDIDAYLNIWIQ-UHFFFAOYSA-N 0 3 194.322 1.426 20 30 ADEDHN C=C(C)Cn1cc([C@@H](N)CCC)nn1 640803010 347557991 /nfs/dbraw/zinc/55/79/91/347557991.db2.gz FTFHLADRXXHSCC-VIFPVBQESA-N 0 3 194.282 1.654 20 30 ADEDHN C=C(C)Cn1cc([C@H](N)CCC)nn1 640803006 347558069 /nfs/dbraw/zinc/55/80/69/347558069.db2.gz FTFHLADRXXHSCC-SECBINFHSA-N 0 3 194.282 1.654 20 30 ADEDHN C=C(C)Cn1cc([C@H](N)CC)nn1 640803543 347558119 /nfs/dbraw/zinc/55/81/19/347558119.db2.gz LZQBLDOUZNDBIH-MRVPVSSYSA-N 0 3 180.255 1.264 20 30 ADEDHN C=C(C)Cn1cc([C@@H](N)C(C)C)nn1 640803378 347558166 /nfs/dbraw/zinc/55/81/66/347558166.db2.gz KMOPDMQJNAWRTQ-JTQLQIEISA-N 0 3 194.282 1.510 20 30 ADEDHN C=C(C)Cn1cc([C@H](N)C(C)C)nn1 640803379 347558281 /nfs/dbraw/zinc/55/82/81/347558281.db2.gz KMOPDMQJNAWRTQ-SNVBAGLBSA-N 0 3 194.282 1.510 20 30 ADEDHN C=C(C)Cn1cc([C@](C)(N)CC)nn1 640804466 347558345 /nfs/dbraw/zinc/55/83/45/347558345.db2.gz ZXLGDIZWIQZXEB-SNVBAGLBSA-N 0 3 194.282 1.438 20 30 ADEDHN C=C(C)Cn1cc([C@@](C)(N)CC)nn1 640804465 347558373 /nfs/dbraw/zinc/55/83/73/347558373.db2.gz ZXLGDIZWIQZXEB-JTQLQIEISA-N 0 3 194.282 1.438 20 30 ADEDHN C=C(C)Cn1cc([C@@H](N)CC)nn1 640803544 347558453 /nfs/dbraw/zinc/55/84/53/347558453.db2.gz LZQBLDOUZNDBIH-QMMMGPOBSA-N 0 3 180.255 1.264 20 30 ADEDHN C=C(C)CCn1cc([C@@H](N)CC)nn1 641070156 347560488 /nfs/dbraw/zinc/56/04/88/347560488.db2.gz XZUHYLZZZKAANI-VIFPVBQESA-N 0 3 194.282 1.654 20 30 ADEDHN C=C(C)CCn1cc([C@H](N)CC)nn1 641070155 347560573 /nfs/dbraw/zinc/56/05/73/347560573.db2.gz XZUHYLZZZKAANI-SECBINFHSA-N 0 3 194.282 1.654 20 30 ADEDHN C=C[C@H](CO)NCC1(OC)CCCC1 641773613 347583998 /nfs/dbraw/zinc/58/39/98/347583998.db2.gz KAJXDROLOXTXGE-SNVBAGLBSA-N 0 3 199.294 1.082 20 30 ADEDHN C=CCNC(=O)CN(C)[C@H](C)C(C)C 642252767 347591915 /nfs/dbraw/zinc/59/19/15/347591915.db2.gz WZHOLQIMXKERFF-SNVBAGLBSA-N 0 3 198.310 1.265 20 30 ADEDHN C=CCNC(=O)CN(C)[C@H](C)CCC 642253531 347592063 /nfs/dbraw/zinc/59/20/63/347592063.db2.gz SWSIFHOORFQAQZ-SNVBAGLBSA-N 0 3 198.310 1.409 20 30 ADEDHN C=CCNC(=O)CN(C)[C@@H](C)C(C)C 642252766 347592239 /nfs/dbraw/zinc/59/22/39/347592239.db2.gz WZHOLQIMXKERFF-JTQLQIEISA-N 0 3 198.310 1.265 20 30 ADEDHN C=CCN(CC=C)CCCNC(C)=O 642348789 347593841 /nfs/dbraw/zinc/59/38/41/347593841.db2.gz ZPIQMPRUBLCIEZ-UHFFFAOYSA-N 0 3 196.294 1.187 20 30 ADEDHN C=CCNC(=O)CN(CC)CC(C)C 642526911 347595496 /nfs/dbraw/zinc/59/54/96/347595496.db2.gz NPFCPGQLQPVEJN-UHFFFAOYSA-N 0 3 198.310 1.267 20 30 ADEDHN C=CCN1CCC(NC(=O)CC)CC1 642628971 347597698 /nfs/dbraw/zinc/59/76/98/347597698.db2.gz DCWNXQIBBMIKRE-UHFFFAOYSA-N 0 3 196.294 1.163 20 30 ADEDHN C=CCN(C)C[C@@H](CC)OC 642703115 347601969 /nfs/dbraw/zinc/60/19/69/347601969.db2.gz OAGRTCFJRMYNMQ-SECBINFHSA-N 0 3 157.257 1.529 20 30 ADEDHN C=CCN(C)C[C@H](CC)OC 642703116 347602026 /nfs/dbraw/zinc/60/20/26/347602026.db2.gz OAGRTCFJRMYNMQ-VIFPVBQESA-N 0 3 157.257 1.529 20 30 ADEDHN CC#CCN(C)C[C@@H](CC)OC 642710704 347602982 /nfs/dbraw/zinc/60/29/82/347602982.db2.gz WSORPPZPIXBRRD-SNVBAGLBSA-N 0 3 169.268 1.367 20 30 ADEDHN CC#CCN(C)C[C@H](CC)OC 642710703 347603135 /nfs/dbraw/zinc/60/31/35/347603135.db2.gz WSORPPZPIXBRRD-JTQLQIEISA-N 0 3 169.268 1.367 20 30 ADEDHN CC(C)CNCC(C)(C)C#N 17619771 351384282 /nfs/dbraw/zinc/38/42/82/351384282.db2.gz AQWYLNKPBKRJOA-UHFFFAOYSA-N 0 3 154.257 1.782 20 30 ADEDHN CC(C)CNC[C@H](C)C#N 36667794 351458440 /nfs/dbraw/zinc/45/84/40/351458440.db2.gz WGXUKZMTKQFVNT-MRVPVSSYSA-N 0 3 140.230 1.392 20 30 ADEDHN CCOc1ccc(C#CCN)cc1 37470974 351469048 /nfs/dbraw/zinc/46/90/48/351469048.db2.gz FLNDKAIMFSZWCQ-UHFFFAOYSA-N 0 3 175.231 1.396 20 30 ADEDHN CC(C)CN[C@@H](C)CC#N 37871081 351474812 /nfs/dbraw/zinc/47/48/12/351474812.db2.gz YPUBTWQRICTXRB-QMMMGPOBSA-N 0 3 140.230 1.534 20 30 ADEDHN CC(C)CN[C@H](C)CC#N 37871082 351474883 /nfs/dbraw/zinc/47/48/83/351474883.db2.gz YPUBTWQRICTXRB-MRVPVSSYSA-N 0 3 140.230 1.534 20 30 ADEDHN CC(C#N)C(=O)N1CCC[C@@H](C)C1 44808920 351540212 /nfs/dbraw/zinc/54/02/12/351540212.db2.gz NGZLQDRULDTBFF-RKDXNWHRSA-N 0 3 180.251 1.405 20 30 ADEDHN CCC(C#N)C(=O)N(C)C[C@H](C)C#N 44826478 351540665 /nfs/dbraw/zinc/54/06/65/351540665.db2.gz ZRMKFULSBSNVCJ-BDAKNGLRSA-N 0 3 193.250 1.154 20 30 ADEDHN CC[C@@H](C)N(CC)C(=O)C(C)C#N 44815186 351540725 /nfs/dbraw/zinc/54/07/25/351540725.db2.gz ZRKFYAUZNFJDSF-DTWKUNHWSA-N 0 3 182.267 1.793 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@@H](C)C1 44824073 351541060 /nfs/dbraw/zinc/54/10/60/351541060.db2.gz NLCPSPVSONBBBX-HTQZYQBOSA-N 0 3 166.224 1.014 20 30 ADEDHN CCC(C#N)C(=O)N(CC)CCC#N 44826464 351540993 /nfs/dbraw/zinc/54/09/93/351540993.db2.gz OLQXWMWRWPRRCO-VIFPVBQESA-N 0 3 193.250 1.298 20 30 ADEDHN CCC(C#N)C(=O)N(C)C[C@@H](C)C#N 44826476 351541278 /nfs/dbraw/zinc/54/12/78/351541278.db2.gz ZRMKFULSBSNVCJ-IUCAKERBSA-N 0 3 193.250 1.154 20 30 ADEDHN CC[C@@H](C)N(CC)C(=O)C(C)C#N 44815192 351541319 /nfs/dbraw/zinc/54/13/19/351541319.db2.gz ZRKFYAUZNFJDSF-RKDXNWHRSA-N 0 3 182.267 1.793 20 30 ADEDHN C=CCN1CCNCc2ccccc21 62818730 351590055 /nfs/dbraw/zinc/59/00/55/351590055.db2.gz NMAYMCQFALZQNF-UHFFFAOYSA-N 0 3 188.274 1.782 20 30 ADEDHN CC(C#N)C(=O)N1CCSC[C@H]1C 69762233 351598166 /nfs/dbraw/zinc/59/81/66/351598166.db2.gz IQHYHYACNTZUCP-HTQZYQBOSA-N 0 3 198.291 1.110 20 30 ADEDHN CC(C#N)C(=O)N1CCSC[C@H]1C 69762229 351598321 /nfs/dbraw/zinc/59/83/21/351598321.db2.gz IQHYHYACNTZUCP-JGVFFNPUSA-N 0 3 198.291 1.110 20 30 ADEDHN CC(C#N)C(=O)N1CCSC[C@@H]1C 69762237 351598250 /nfs/dbraw/zinc/59/82/50/351598250.db2.gz IQHYHYACNTZUCP-SFYZADRCSA-N 0 3 198.291 1.110 20 30 ADEDHN CC(C#N)C(=O)N1CCSC[C@@H]1C 69762231 351598336 /nfs/dbraw/zinc/59/83/36/351598336.db2.gz IQHYHYACNTZUCP-YUMQZZPRSA-N 0 3 198.291 1.110 20 30 ADEDHN C[C@H]1CSCCN1CCCC#N 69760921 351598537 /nfs/dbraw/zinc/59/85/37/351598537.db2.gz LGCKBEMQMUVJCE-VIFPVBQESA-N 0 3 184.308 1.727 20 30 ADEDHN C[C@@H]1CSCCN1CCCC#N 69760920 351598935 /nfs/dbraw/zinc/59/89/35/351598935.db2.gz LGCKBEMQMUVJCE-SECBINFHSA-N 0 3 184.308 1.727 20 30 ADEDHN CC(C#N)C(=O)N1CCCC(C)(C)C1 69794236 351599664 /nfs/dbraw/zinc/59/96/64/351599664.db2.gz VZFFPHOUHNFPJU-VIFPVBQESA-N 0 3 194.278 1.795 20 30 ADEDHN N#CC1CCN(C[C@@H]2CCCO2)CC1 70212641 351602777 /nfs/dbraw/zinc/60/27/77/351602777.db2.gz IUGNXPSYJHGOPE-NSHDSACASA-N 0 3 194.278 1.401 20 30 ADEDHN C=C(C)CN1CCC(C#N)CC1 70212633 351602940 /nfs/dbraw/zinc/60/29/40/351602940.db2.gz LDVQWYRSDOSGKL-UHFFFAOYSA-N 0 3 164.252 1.798 20 30 ADEDHN N#CC1CCN(C[C@H]2CCCO2)CC1 70212640 351603154 /nfs/dbraw/zinc/60/31/54/351603154.db2.gz IUGNXPSYJHGOPE-LLVKDONJSA-N 0 3 194.278 1.401 20 30 ADEDHN C[C@@H]1CC[C@H](NCCC#N)C1 70642965 351604520 /nfs/dbraw/zinc/60/45/20/351604520.db2.gz KIEZDHXQIXVZLI-BDAKNGLRSA-N 0 3 152.241 1.678 20 30 ADEDHN C[C@@H]1CC[C@@H](NCCC#N)C1 70642967 351605043 /nfs/dbraw/zinc/60/50/43/351605043.db2.gz KIEZDHXQIXVZLI-RKDXNWHRSA-N 0 3 152.241 1.678 20 30 ADEDHN CC(C#N)C(=O)NCC1(C)CCCC1 82625754 351640254 /nfs/dbraw/zinc/64/02/54/351640254.db2.gz NADKRVOMLVEPBG-SECBINFHSA-N 0 3 194.278 1.843 20 30 ADEDHN CC(C#N)C(=O)NCC1(C)CCCC1 82625753 351640379 /nfs/dbraw/zinc/64/03/79/351640379.db2.gz NADKRVOMLVEPBG-VIFPVBQESA-N 0 3 194.278 1.843 20 30 ADEDHN CC(C#N)C(=O)NC1(C)CCCC1 82785745 351641163 /nfs/dbraw/zinc/64/11/63/351641163.db2.gz MVJVCXOGQPGTBR-QMMMGPOBSA-N 0 3 180.251 1.595 20 30 ADEDHN CC(C#N)C(=O)NC1(C)CCCC1 82785746 351641607 /nfs/dbraw/zinc/64/16/07/351641607.db2.gz MVJVCXOGQPGTBR-MRVPVSSYSA-N 0 3 180.251 1.595 20 30 ADEDHN C=CCCC(=O)N1C[C@H](C)NC[C@H]1C 83118195 351643164 /nfs/dbraw/zinc/64/31/64/351643164.db2.gz JZLJLIBQVDMJCO-VHSXEESVSA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCCC(=O)N1C[C@H](C)NC[C@@H]1C 83118196 351643368 /nfs/dbraw/zinc/64/33/68/351643368.db2.gz JZLJLIBQVDMJCO-UWVGGRQHSA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCCC(=O)N1C[C@@H](C)NC[C@H]1C 83118193 351643556 /nfs/dbraw/zinc/64/35/56/351643556.db2.gz JZLJLIBQVDMJCO-NXEZZACHSA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCCC(=O)N1C[C@@H](C)NC[C@@H]1C 83118194 351643562 /nfs/dbraw/zinc/64/35/62/351643562.db2.gz JZLJLIBQVDMJCO-ZJUUUORDSA-N 0 3 196.294 1.161 20 30 ADEDHN C[C@H](C#N)CN[C@H]1CCCOCC1 83425681 351645075 /nfs/dbraw/zinc/64/50/75/351645075.db2.gz KAACPMCYLAAEIF-ZJUUUORDSA-N 0 3 182.267 1.305 20 30 ADEDHN C[C@@H](C#N)CN[C@@H]1CCCOCC1 83425680 351645287 /nfs/dbraw/zinc/64/52/87/351645287.db2.gz KAACPMCYLAAEIF-VHSXEESVSA-N 0 3 182.267 1.305 20 30 ADEDHN C[C@@H](C#N)CN[C@H]1CCCOCC1 83425682 351645320 /nfs/dbraw/zinc/64/53/20/351645320.db2.gz KAACPMCYLAAEIF-UWVGGRQHSA-N 0 3 182.267 1.305 20 30 ADEDHN C[C@H](C#N)CN[C@@H]1CCCOCC1 83425679 351645414 /nfs/dbraw/zinc/64/54/14/351645414.db2.gz KAACPMCYLAAEIF-NXEZZACHSA-N 0 3 182.267 1.305 20 30 ADEDHN CC(C)(C#N)CCN1CCSCC1 83640494 351646296 /nfs/dbraw/zinc/64/62/96/351646296.db2.gz ZNNVKSOSUXDPSA-UHFFFAOYSA-N 0 3 198.335 1.975 20 30 ADEDHN CC(C)(C#N)CCN1CCCOCC1 83640544 351646331 /nfs/dbraw/zinc/64/63/31/351646331.db2.gz KJYICDUKRBAPQH-UHFFFAOYSA-N 0 3 196.294 1.649 20 30 ADEDHN CC(C)(C#N)CCN1CCC[C@@H](O)C1 83640337 351646682 /nfs/dbraw/zinc/64/66/82/351646682.db2.gz SFYFVYIKXNSJTF-SNVBAGLBSA-N 0 3 196.294 1.383 20 30 ADEDHN CN1CCN(CCC(C)(C)C#N)CC1 83640480 351646922 /nfs/dbraw/zinc/64/69/22/351646922.db2.gz OBNPBCBQGPSVFA-UHFFFAOYSA-N 0 3 195.310 1.174 20 30 ADEDHN CC(C)(C#N)CCN1CCC(O)CC1 83640339 351646943 /nfs/dbraw/zinc/64/69/43/351646943.db2.gz JMTHXTCVAKCGPS-UHFFFAOYSA-N 0 3 196.294 1.383 20 30 ADEDHN CC(C)(C#N)CCN1CCC[C@H](O)C1 83640334 351646976 /nfs/dbraw/zinc/64/69/76/351646976.db2.gz SFYFVYIKXNSJTF-JTQLQIEISA-N 0 3 196.294 1.383 20 30 ADEDHN CC(C#N)C(=O)NC1C(C)(C)C1(C)C 86240756 351654871 /nfs/dbraw/zinc/65/48/71/351654871.db2.gz OCZAFOKXODIARB-ZETCQYMHSA-N 0 3 194.278 1.697 20 30 ADEDHN CC(C#N)C(=O)NC1C(C)(C)C1(C)C 86240757 351654995 /nfs/dbraw/zinc/65/49/95/351654995.db2.gz OCZAFOKXODIARB-SSDOTTSWSA-N 0 3 194.278 1.697 20 30 ADEDHN CC(C)(O)CCN1CCC(C#N)CC1 86236405 351655008 /nfs/dbraw/zinc/65/50/08/351655008.db2.gz JXXCSKITCUKLAJ-UHFFFAOYSA-N 0 3 196.294 1.383 20 30 ADEDHN CC(C#N)C(=O)N[C@H]1CCCC1(C)C 86831854 351655791 /nfs/dbraw/zinc/65/57/91/351655791.db2.gz WIBFBBDIJBIILF-BDAKNGLRSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N[C@@H]1CCCC1(C)C 86831851 351655815 /nfs/dbraw/zinc/65/58/15/351655815.db2.gz WIBFBBDIJBIILF-DTWKUNHWSA-N 0 3 194.278 1.841 20 30 ADEDHN C=CCN1CCN2CCCC[C@@H]2C1 86657856 351655975 /nfs/dbraw/zinc/65/59/75/351655975.db2.gz HYCKVGPBBFNEGN-LLVKDONJSA-N 0 3 180.295 1.343 20 30 ADEDHN CC(C#N)C(=O)N[C@H]1CCCC1(C)C 86831853 351656038 /nfs/dbraw/zinc/65/60/38/351656038.db2.gz WIBFBBDIJBIILF-IUCAKERBSA-N 0 3 194.278 1.841 20 30 ADEDHN CC(C#N)C(=O)N[C@@H]1CCCC1(C)C 86831852 351656153 /nfs/dbraw/zinc/65/61/53/351656153.db2.gz WIBFBBDIJBIILF-RKDXNWHRSA-N 0 3 194.278 1.841 20 30 ADEDHN N#CC1CCN(CCCF)CC1 88025267 351660640 /nfs/dbraw/zinc/66/06/40/351660640.db2.gz YXZUSFLRXSEDOF-UHFFFAOYSA-N 0 3 170.231 1.582 20 30 ADEDHN C[C@@H]1CN(CCCC#N)CCS1 122518667 351727500 /nfs/dbraw/zinc/72/75/00/351727500.db2.gz NLYQWKIHURNFCI-SECBINFHSA-N 0 3 184.308 1.727 20 30 ADEDHN CC(C#N)C(=O)NC1CCSCC1 123656825 351728579 /nfs/dbraw/zinc/72/85/79/351728579.db2.gz SHAAUOTUQJLBQL-ZETCQYMHSA-N 0 3 198.291 1.158 20 30 ADEDHN C[C@H]1CN(CCCC#N)C[C@@H](C)N1C 123580323 351728710 /nfs/dbraw/zinc/72/87/10/351728710.db2.gz UOIKIQMKISEUIG-PHIMTYICSA-N 0 3 195.310 1.315 20 30 ADEDHN CC(C#N)C(=O)NC1CCSCC1 123657013 351728796 /nfs/dbraw/zinc/72/87/96/351728796.db2.gz SHAAUOTUQJLBQL-SSDOTTSWSA-N 0 3 198.291 1.158 20 30 ADEDHN CC1CC(NC[C@H](C)C#N)C1 123395564 351728813 /nfs/dbraw/zinc/72/88/13/351728813.db2.gz UQQCTFMJKJLXDV-QJAFJHJLSA-N 0 3 152.241 1.534 20 30 ADEDHN CC(C#N)C(=O)NCc1ccoc1 125116414 351729674 /nfs/dbraw/zinc/72/96/74/351729674.db2.gz KWDWPTMMZCLQRZ-ZETCQYMHSA-N 0 3 178.191 1.055 20 30 ADEDHN CC(C#N)C(=O)N1CCS[C@H](C)C1 125118283 351730024 /nfs/dbraw/zinc/73/00/24/351730024.db2.gz YZAWIIPPWUBABH-JGVFFNPUSA-N 0 3 198.291 1.110 20 30 ADEDHN CC(C#N)C(=O)N1CCS[C@H](C)C1 125118680 351730071 /nfs/dbraw/zinc/73/00/71/351730071.db2.gz YZAWIIPPWUBABH-HTQZYQBOSA-N 0 3 198.291 1.110 20 30 ADEDHN CC(C#N)C(=O)NCc1ccoc1 125116615 351730130 /nfs/dbraw/zinc/73/01/30/351730130.db2.gz KWDWPTMMZCLQRZ-SSDOTTSWSA-N 0 3 178.191 1.055 20 30 ADEDHN C[C@H]1C[C@@H](C)N(CCC#N)C1 125706501 351730737 /nfs/dbraw/zinc/73/07/37/351730737.db2.gz DORMPAVTZQNAMN-DTWKUNHWSA-N 0 3 152.241 1.630 20 30 ADEDHN C[C@H]1C[C@H](C)N(CCC#N)C1 125706100 351730750 /nfs/dbraw/zinc/73/07/50/351730750.db2.gz 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/nfs/dbraw/zinc/92/50/05/351925005.db2.gz XUKBMRZDHCDKDT-AOOOYVTPSA-N 0 3 169.268 1.672 20 30 ADEDHN CC1(C)CC(NCCC#N)C1 306389840 351925112 /nfs/dbraw/zinc/92/51/12/351925112.db2.gz XMZUKSOFZNSTEQ-UHFFFAOYSA-N 0 3 152.241 1.678 20 30 ADEDHN N#CCCCN1CCC[C@@H](O)CC1 306394367 351925407 /nfs/dbraw/zinc/92/54/07/351925407.db2.gz GTZJZWAPKPFHOK-SNVBAGLBSA-N 0 3 182.267 1.137 20 30 ADEDHN CC1(C)CN(CCCC#N)CC[C@@H]1O 306398428 351925444 /nfs/dbraw/zinc/92/54/44/351925444.db2.gz LAAGQLHPYRIABS-JTQLQIEISA-N 0 3 196.294 1.383 20 30 ADEDHN N#CCCCN1CCC[C@H](O)CC1 306394365 351925449 /nfs/dbraw/zinc/92/54/49/351925449.db2.gz GTZJZWAPKPFHOK-JTQLQIEISA-N 0 3 182.267 1.137 20 30 ADEDHN CC1(C)CN(CCCC#N)CC[C@H]1O 306398430 351925477 /nfs/dbraw/zinc/92/54/77/351925477.db2.gz LAAGQLHPYRIABS-SNVBAGLBSA-N 0 3 196.294 1.383 20 30 ADEDHN C[C@H]1CSCCN(CCCC#N)C1 306397937 351925536 /nfs/dbraw/zinc/92/55/36/351925536.db2.gz JWNONJWTAPTESD-SNVBAGLBSA-N 0 3 198.335 1.975 20 30 ADEDHN C[C@@H]1CSCCN(CCCC#N)C1 306397935 351925591 /nfs/dbraw/zinc/92/55/91/351925591.db2.gz JWNONJWTAPTESD-JTQLQIEISA-N 0 3 198.335 1.975 20 30 ADEDHN N#CCCN1CC[C@@H]2CCC[C@@H]21 306403885 351926146 /nfs/dbraw/zinc/92/61/46/351926146.db2.gz TZZQRHRGVDYSKE-UWVGGRQHSA-N 0 3 164.252 1.774 20 30 ADEDHN N#CCCN1CC[C@H]2CCC[C@@H]21 306403889 351926210 /nfs/dbraw/zinc/92/62/10/351926210.db2.gz TZZQRHRGVDYSKE-ZJUUUORDSA-N 0 3 164.252 1.774 20 30 ADEDHN N#CCCN1CC[C@H]2CCC[C@H]21 306403883 351926224 /nfs/dbraw/zinc/92/62/24/351926224.db2.gz TZZQRHRGVDYSKE-NXEZZACHSA-N 0 3 164.252 1.774 20 30 ADEDHN N#CCCN1CC[C@@H]2CCC[C@H]21 306403887 351926267 /nfs/dbraw/zinc/92/62/67/351926267.db2.gz TZZQRHRGVDYSKE-VHSXEESVSA-N 0 3 164.252 1.774 20 30 ADEDHN C=CCCN1CCO[C@H](C)[C@H]1C 306433814 351928988 /nfs/dbraw/zinc/92/89/88/351928988.db2.gz XZJUQRPOLXEUJB-NXEZZACHSA-N 0 3 169.268 1.672 20 30 ADEDHN C=CCCN1CCO[C@H](C)[C@@H]1C 306433816 351929019 /nfs/dbraw/zinc/92/90/19/351929019.db2.gz XZJUQRPOLXEUJB-VHSXEESVSA-N 0 3 169.268 1.672 20 30 ADEDHN C=CCCN1CCO[C@@H](C)[C@H]1C 306433817 351929121 /nfs/dbraw/zinc/92/91/21/351929121.db2.gz XZJUQRPOLXEUJB-ZJUUUORDSA-N 0 3 169.268 1.672 20 30 ADEDHN C=CCCN1CCO[C@@H](C)[C@@H]1C 306433815 351929141 /nfs/dbraw/zinc/92/91/41/351929141.db2.gz XZJUQRPOLXEUJB-UWVGGRQHSA-N 0 3 169.268 1.672 20 30 ADEDHN N#CCCN1CCN(C2CCC2)CC1 306438200 351930288 /nfs/dbraw/zinc/93/02/88/351930288.db2.gz LRJRYUHGYRAPNR-UHFFFAOYSA-N 0 3 193.294 1.070 20 30 ADEDHN CC(C#N)C(=O)N1CCC(F)(F)C1 306442230 351930450 /nfs/dbraw/zinc/93/04/50/351930450.db2.gz KGJMITGUCXVZEE-LURJTMIESA-N 0 3 188.177 1.014 20 30 ADEDHN CC(C#N)C(=O)N1CCC(F)(F)C1 306442231 351930485 /nfs/dbraw/zinc/93/04/85/351930485.db2.gz KGJMITGUCXVZEE-ZCFIWIBFSA-N 0 3 188.177 1.014 20 30 ADEDHN C=C(C)CN1CCOC[C@H]1C1CC1 306446144 351931206 /nfs/dbraw/zinc/93/12/06/351931206.db2.gz RWRNCIFAFQCKPU-NSHDSACASA-N 0 3 181.279 1.673 20 30 ADEDHN C=C(C)CN1CCOC[C@@H]1C1CC1 306446143 351931245 /nfs/dbraw/zinc/93/12/45/351931245.db2.gz RWRNCIFAFQCKPU-LLVKDONJSA-N 0 3 181.279 1.673 20 30 ADEDHN C=C(C)CN1CCN(C)C[C@H]1C 306453552 351932554 /nfs/dbraw/zinc/93/25/54/351932554.db2.gz ODUPEFHFYCJXGJ-SNVBAGLBSA-N 0 3 168.284 1.198 20 30 ADEDHN C=CCCN1CCOC[C@H]1C 306455717 351933073 /nfs/dbraw/zinc/93/30/73/351933073.db2.gz QYHNMOOJAWXNKD-SECBINFHSA-N 0 3 155.241 1.283 20 30 ADEDHN C=CCCN1CCOC[C@@H]1C 306455718 351933166 /nfs/dbraw/zinc/93/31/66/351933166.db2.gz QYHNMOOJAWXNKD-VIFPVBQESA-N 0 3 155.241 1.283 20 30 ADEDHN C=C(C)CN1CCN(C)[C@H](C)[C@@H]1C 306487774 351936007 /nfs/dbraw/zinc/93/60/07/351936007.db2.gz KDAOBMLLJKPRLM-MNOVXSKESA-N 0 3 182.311 1.587 20 30 ADEDHN C=C(C)CN1CCN(C)[C@H](C)[C@H]1C 306487773 351936243 /nfs/dbraw/zinc/93/62/43/351936243.db2.gz KDAOBMLLJKPRLM-GHMZBOCLSA-N 0 3 182.311 1.587 20 30 ADEDHN C=C(C)CN1CCN(C)[C@@H](C)[C@H]1C 306488071 351936632 /nfs/dbraw/zinc/93/66/32/351936632.db2.gz KDAOBMLLJKPRLM-WDEREUQCSA-N 0 3 182.311 1.587 20 30 ADEDHN C=C(C)CN1CCN(C)[C@@H](C)[C@@H]1C 306488070 351936701 /nfs/dbraw/zinc/93/67/01/351936701.db2.gz KDAOBMLLJKPRLM-QWRGUYRKSA-N 0 3 182.311 1.587 20 30 ADEDHN C[C@H]1COCC[C@H]1NCC1(C#N)CC1 306498830 351938449 /nfs/dbraw/zinc/93/84/49/351938449.db2.gz URVVEZIJMAKFTK-VHSXEESVSA-N 0 3 194.278 1.305 20 30 ADEDHN C[C@H]1COCC[C@@H]1NCC1(C#N)CC1 306498712 351938499 /nfs/dbraw/zinc/93/84/99/351938499.db2.gz URVVEZIJMAKFTK-UWVGGRQHSA-N 0 3 194.278 1.305 20 30 ADEDHN C[C@@H]1COCC[C@H]1NCC1(C#N)CC1 306498711 351938524 /nfs/dbraw/zinc/93/85/24/351938524.db2.gz URVVEZIJMAKFTK-NXEZZACHSA-N 0 3 194.278 1.305 20 30 ADEDHN C=CCN1CCN(CC)C[C@H]1C 306506895 351939899 /nfs/dbraw/zinc/93/98/99/351939899.db2.gz WHDPDCPBEQZFNO-SNVBAGLBSA-N 0 3 168.284 1.198 20 30 ADEDHN C=CCN1CCN(CC)C[C@@H]1C 306506894 351939909 /nfs/dbraw/zinc/93/99/09/351939909.db2.gz WHDPDCPBEQZFNO-JTQLQIEISA-N 0 3 168.284 1.198 20 30 ADEDHN C=CCN1CCC[C@@H](OC)C1 306542290 351944270 /nfs/dbraw/zinc/94/42/70/351944270.db2.gz UYYUNGHLVSUDPH-SECBINFHSA-N 0 3 155.241 1.283 20 30 ADEDHN N#C[C@H]1CCC[C@H](NCCF)C1 306550511 351944707 /nfs/dbraw/zinc/94/47/07/351944707.db2.gz HTFXYBBTWGQFCL-IUCAKERBSA-N 0 3 170.231 1.628 20 30 ADEDHN N#C[C@@H]1CCC[C@@H](NCCF)C1 306550512 351944911 /nfs/dbraw/zinc/94/49/11/351944911.db2.gz HTFXYBBTWGQFCL-RKDXNWHRSA-N 0 3 170.231 1.628 20 30 ADEDHN C=CCN1CCN(C)[C@@H](C(C)C)C1 306548154 351944938 /nfs/dbraw/zinc/94/49/38/351944938.db2.gz FKQJDQICLNPZIL-LLVKDONJSA-N 0 3 182.311 1.444 20 30 ADEDHN C=CCN1CCN(C)[C@H](C(C)C)C1 306548167 351945068 /nfs/dbraw/zinc/94/50/68/351945068.db2.gz FKQJDQICLNPZIL-NSHDSACASA-N 0 3 182.311 1.444 20 30 ADEDHN N#C[C@H]1CCC[C@@H](NCCF)C1 306550510 351945155 /nfs/dbraw/zinc/94/51/55/351945155.db2.gz HTFXYBBTWGQFCL-DTWKUNHWSA-N 0 3 170.231 1.628 20 30 ADEDHN N#C[C@@H]1CCC[C@H](NCCF)C1 306550509 351945158 /nfs/dbraw/zinc/94/51/58/351945158.db2.gz HTFXYBBTWGQFCL-BDAKNGLRSA-N 0 3 170.231 1.628 20 30 ADEDHN C=C1CCN(C[C@@H](O)CC)CC1 306564283 351946399 /nfs/dbraw/zinc/94/63/99/351946399.db2.gz QANPONRFZCGGMW-JTQLQIEISA-N 0 3 169.268 1.409 20 30 ADEDHN C=CCN1CCN(C)CC1(C)C 306563204 351946437 /nfs/dbraw/zinc/94/64/37/351946437.db2.gz VDOJEGBOTOLBMN-UHFFFAOYSA-N 0 3 168.284 1.198 20 30 ADEDHN CC#CCN1CC[C@H](O)C(C)(C)C1 306602018 351949714 /nfs/dbraw/zinc/94/97/14/351949714.db2.gz BCUOWEKDSXHADQ-JTQLQIEISA-N 0 3 181.279 1.103 20 30 ADEDHN CC#CCN1CC[C@@H](O)C(C)(C)C1 306602019 351949835 /nfs/dbraw/zinc/94/98/35/351949835.db2.gz BCUOWEKDSXHADQ-SNVBAGLBSA-N 0 3 181.279 1.103 20 30 ADEDHN C=CCCN1CCO[C@@H]2CCC[C@@H]21 306619161 351950834 /nfs/dbraw/zinc/95/08/34/351950834.db2.gz UNCNEATXCLNLBR-WDEREUQCSA-N 0 3 181.279 1.816 20 30 ADEDHN C=CCCN1CCO[C@@H]2CCC[C@H]21 306619158 351951009 /nfs/dbraw/zinc/95/10/09/351951009.db2.gz UNCNEATXCLNLBR-GHMZBOCLSA-N 0 3 181.279 1.816 20 30 ADEDHN C=CCCN1CCO[C@H]2CCC[C@H]21 306619159 351951086 /nfs/dbraw/zinc/95/10/86/351951086.db2.gz UNCNEATXCLNLBR-MNOVXSKESA-N 0 3 181.279 1.816 20 30 ADEDHN C=CCCN1CCO[C@H]2CCC[C@@H]21 306619160 351951097 /nfs/dbraw/zinc/95/10/97/351951097.db2.gz UNCNEATXCLNLBR-QWRGUYRKSA-N 0 3 181.279 1.816 20 30 ADEDHN C=CCN(C)[C@@H]1CCSC1 306633611 351952275 /nfs/dbraw/zinc/95/22/75/351952275.db2.gz SATMQBDFJCKUDU-MRVPVSSYSA-N 0 3 157.282 1.610 20 30 ADEDHN C=CCN(C)[C@H]1CCSC1 306633612 351952317 /nfs/dbraw/zinc/95/23/17/351952317.db2.gz SATMQBDFJCKUDU-QMMMGPOBSA-N 0 3 157.282 1.610 20 30 ADEDHN C=C(CC)CN1CCN(C)CC1 306641352 351952939 /nfs/dbraw/zinc/95/29/39/351952939.db2.gz QNPYXUFGBHOXPV-UHFFFAOYSA-N 0 3 168.284 1.200 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@H](C2CC2)C1 306662903 351954591 /nfs/dbraw/zinc/95/45/91/351954591.db2.gz QCUDTTMABPOVKF-SCZZXKLOSA-N 0 3 192.262 1.405 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@@H](C2CC2)C1 306662902 351954632 /nfs/dbraw/zinc/95/46/32/351954632.db2.gz QCUDTTMABPOVKF-PSASIEDQSA-N 0 3 192.262 1.405 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@@H](C2CC2)C1 306662904 351954649 /nfs/dbraw/zinc/95/46/49/351954649.db2.gz QCUDTTMABPOVKF-WCBMZHEXSA-N 0 3 192.262 1.405 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@H](C2CC2)C1 306662905 351954724 /nfs/dbraw/zinc/95/47/24/351954724.db2.gz QCUDTTMABPOVKF-WPRPVWTQSA-N 0 3 192.262 1.405 20 30 ADEDHN C[C@H]1C[C@@H](O)CCN1CCCC#N 306684628 351955039 /nfs/dbraw/zinc/95/50/39/351955039.db2.gz DGDSSUIQRTXLQW-UWVGGRQHSA-N 0 3 182.267 1.135 20 30 ADEDHN C=CCCN1CCc2n[nH]cc2C1 306695164 351957107 /nfs/dbraw/zinc/95/71/07/351957107.db2.gz USIONVUPQLIIJP-UHFFFAOYSA-N 0 3 177.251 1.344 20 30 ADEDHN C=CC1CCN(C(=O)C(C)(C)N)CC1 306708332 351957487 /nfs/dbraw/zinc/95/74/87/351957487.db2.gz KVNASPHFNKYTGX-UHFFFAOYSA-N 0 3 196.294 1.148 20 30 ADEDHN N#C[C@H]1CC[C@H](N2CC=CCC2)C1 306755904 351962588 /nfs/dbraw/zinc/96/25/88/351962588.db2.gz PERZAMLNNHIRHF-QWRGUYRKSA-N 0 3 176.263 1.941 20 30 ADEDHN N#C[C@@H]1CC[C@@H](N2CC=CCC2)C1 306755902 351962838 /nfs/dbraw/zinc/96/28/38/351962838.db2.gz PERZAMLNNHIRHF-GHMZBOCLSA-N 0 3 176.263 1.941 20 30 ADEDHN N#C[C@H]1CC[C@@H](N2CC=CCC2)C1 306755905 351962913 /nfs/dbraw/zinc/96/29/13/351962913.db2.gz PERZAMLNNHIRHF-WDEREUQCSA-N 0 3 176.263 1.941 20 30 ADEDHN N#C[C@@H]1CC[C@H](N2CC=CCC2)C1 306755903 351963034 /nfs/dbraw/zinc/96/30/34/351963034.db2.gz PERZAMLNNHIRHF-MNOVXSKESA-N 0 3 176.263 1.941 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@@H]1C(C)C 306784441 351964502 /nfs/dbraw/zinc/96/45/02/351964502.db2.gz IDIGPUKFRFFSAJ-DTWKUNHWSA-N 0 3 180.251 1.403 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@H]1C(C)C 306784443 351964592 /nfs/dbraw/zinc/96/45/92/351964592.db2.gz IDIGPUKFRFFSAJ-IUCAKERBSA-N 0 3 180.251 1.403 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@@H]1C(C)C 306784665 351964813 /nfs/dbraw/zinc/96/48/13/351964813.db2.gz IDIGPUKFRFFSAJ-RKDXNWHRSA-N 0 3 180.251 1.403 20 30 ADEDHN CC(C#N)C(=O)N1CC[C@H]1C(C)C 306784439 351964928 /nfs/dbraw/zinc/96/49/28/351964928.db2.gz IDIGPUKFRFFSAJ-BDAKNGLRSA-N 0 3 180.251 1.403 20 30 ADEDHN CC(C#N)C(=O)NC1(C(C)C)CC1 306826801 351967401 /nfs/dbraw/zinc/96/74/01/351967401.db2.gz GCEIUVYZABIMDP-QMMMGPOBSA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C#N)C(=O)NC1(C(C)C)CC1 306826800 351967479 /nfs/dbraw/zinc/96/74/79/351967479.db2.gz GCEIUVYZABIMDP-MRVPVSSYSA-N 0 3 180.251 1.451 20 30 ADEDHN CC(C#N)C(=O)NCC1=CCCCC1 306844860 351968634 /nfs/dbraw/zinc/96/86/34/351968634.db2.gz HVPYFTUJZWZNNP-VIFPVBQESA-N 0 3 192.262 1.763 20 30 ADEDHN CC(C#N)C(=O)NCC1=CCCCC1 306844858 351968728 /nfs/dbraw/zinc/96/87/28/351968728.db2.gz HVPYFTUJZWZNNP-SECBINFHSA-N 0 3 192.262 1.763 20 30 ADEDHN CC#CCN1CCN(CC)C[C@H]1C 306865802 351969891 /nfs/dbraw/zinc/96/98/91/351969891.db2.gz MPOARJGGGNROKG-LLVKDONJSA-N 0 3 180.295 1.036 20 30 ADEDHN CC#CCN1CCN(CC)C[C@@H]1C 306865803 351970011 /nfs/dbraw/zinc/97/00/11/351970011.db2.gz MPOARJGGGNROKG-NSHDSACASA-N 0 3 180.295 1.036 20 30 ADEDHN C=CCCN1CCO[C@H](C)C1 306869343 351970282 /nfs/dbraw/zinc/97/02/82/351970282.db2.gz RWYSBCVHUGKKAE-SECBINFHSA-N 0 3 155.241 1.283 20 30 ADEDHN CC[C@]1(C)CCN(C(=O)C(C)C#N)C1 306883121 351971010 /nfs/dbraw/zinc/97/10/10/351971010.db2.gz JXDMJKAHRDKMGY-GXSJLCMTSA-N 0 3 194.278 1.795 20 30 ADEDHN CC[C@@]1(C)CCN(C(=O)C(C)C#N)C1 306883126 351971124 /nfs/dbraw/zinc/97/11/24/351971124.db2.gz JXDMJKAHRDKMGY-ONGXEEELSA-N 0 3 194.278 1.795 20 30 ADEDHN CC[C@]1(C)CCN(C(=O)C(C)C#N)C1 306883125 351971152 /nfs/dbraw/zinc/97/11/52/351971152.db2.gz JXDMJKAHRDKMGY-MWLCHTKSSA-N 0 3 194.278 1.795 20 30 ADEDHN CC[C@@]1(C)CCN(C(=O)C(C)C#N)C1 306883123 351971180 /nfs/dbraw/zinc/97/11/80/351971180.db2.gz JXDMJKAHRDKMGY-KOLCDFICSA-N 0 3 194.278 1.795 20 30 ADEDHN C=C(C)CN(C)[C@H]1CCCOC1 306928111 351975152 /nfs/dbraw/zinc/97/51/52/351975152.db2.gz WWAKFJTZRVWLRU-JTQLQIEISA-N 0 3 169.268 1.673 20 30 ADEDHN C=C(C)CN(C)[C@@H]1CCCOC1 306928112 351975179 /nfs/dbraw/zinc/97/51/79/351975179.db2.gz WWAKFJTZRVWLRU-SNVBAGLBSA-N 0 3 169.268 1.673 20 30 ADEDHN C=CCN1CCN(C)[C@@H](C)[C@@H]1C 306963932 351977881 /nfs/dbraw/zinc/97/78/81/351977881.db2.gz MAUZEPQWEQUDEE-UWVGGRQHSA-N 0 3 168.284 1.197 20 30 ADEDHN C=CCN1CCN(C)[C@H](C)[C@H]1C 306963930 351977997 /nfs/dbraw/zinc/97/79/97/351977997.db2.gz 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/nfs/dbraw/zinc/31/85/35/409318535.db2.gz YICFBHIURVJIOG-JTQLQIEISA-N 0 3 198.310 1.409 20 30 ADEDHN C=C(C)CCNC(=O)CN(C)CCC 650930211 409318956 /nfs/dbraw/zinc/31/89/56/409318956.db2.gz QJZQNQKKQRTQBO-UHFFFAOYSA-N 0 3 198.310 1.411 20 30 ADEDHN C=C(C)CCNC(=O)[C@@H]1CCCN1C 650930657 409318980 /nfs/dbraw/zinc/31/89/80/409318980.db2.gz MCPGHECMULXUEQ-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN CCC(C)(C)NC(=O)C(C)C#N 44808656 409358777 /nfs/dbraw/zinc/35/87/77/409358777.db2.gz FYLHEUMPQUKOMC-ZETCQYMHSA-N 0 3 168.240 1.451 20 30 ADEDHN CCCCCNC(=O)C(C)C#N 44809630 409359130 /nfs/dbraw/zinc/35/91/30/409359130.db2.gz ZLRIHLMZXDLTBZ-QMMMGPOBSA-N 0 3 168.240 1.452 20 30 ADEDHN CC(C#N)C(=O)N(C)C(C)C 44810614 409359380 /nfs/dbraw/zinc/35/93/80/409359380.db2.gz NUMPTKHQHGFUJS-SSDOTTSWSA-N 0 3 154.213 1.013 20 30 ADEDHN CCCCN(CC)C(=O)C(C)C#N 44810434 409359622 /nfs/dbraw/zinc/35/96/22/409359622.db2.gz SUOJYNZTYHICIE-VIFPVBQESA-N 0 3 182.267 1.795 20 30 ADEDHN CCCCNC(=O)C(C)C#N 44809571 409359639 /nfs/dbraw/zinc/35/96/39/409359639.db2.gz MZCQNWJKSIKOAQ-SSDOTTSWSA-N 0 3 154.213 1.062 20 30 ADEDHN CC(C#N)C(=O)NC(C)(C)C 44808697 409359878 /nfs/dbraw/zinc/35/98/78/409359878.db2.gz GCCBTWRISNCQOG-ZCFIWIBFSA-N 0 3 154.213 1.061 20 30 ADEDHN CC[C@@H](C)NC(=O)C(C)C#N 44808782 409360618 /nfs/dbraw/zinc/36/06/18/409360618.db2.gz NVVUCIRXGGRJNU-NKWVEPMBSA-N 0 3 154.213 1.061 20 30 ADEDHN CCCCNC(=O)C(C)C#N 44809570 409360038 /nfs/dbraw/zinc/36/00/38/409360038.db2.gz MZCQNWJKSIKOAQ-ZETCQYMHSA-N 0 3 154.213 1.062 20 30 ADEDHN CCC(C)(C)NC(=O)C(C)C#N 44808657 409360052 /nfs/dbraw/zinc/36/00/52/409360052.db2.gz FYLHEUMPQUKOMC-SSDOTTSWSA-N 0 3 168.240 1.451 20 30 ADEDHN CCC(CC)NC(=O)C(C)C#N 44808829 409360087 /nfs/dbraw/zinc/36/00/87/409360087.db2.gz OLHIXMWXSPNVDK-SSDOTTSWSA-N 0 3 168.240 1.451 20 30 ADEDHN CCCCN(CC)C(=O)C(C)C#N 44810436 409360186 /nfs/dbraw/zinc/36/01/86/409360186.db2.gz SUOJYNZTYHICIE-SECBINFHSA-N 0 3 182.267 1.795 20 30 ADEDHN CC[C@H](C)NC(=O)C(C)C#N 44808783 409360748 /nfs/dbraw/zinc/36/07/48/409360748.db2.gz NVVUCIRXGGRJNU-BQBZGAKWSA-N 0 3 154.213 1.061 20 30 ADEDHN CC(C#N)C(=O)N(C)C(C)C 44810612 409360357 /nfs/dbraw/zinc/36/03/57/409360357.db2.gz NUMPTKHQHGFUJS-ZETCQYMHSA-N 0 3 154.213 1.013 20 30 ADEDHN CCCCCNC(=O)C(C)C#N 44809631 409360430 /nfs/dbraw/zinc/36/04/30/409360430.db2.gz ZLRIHLMZXDLTBZ-MRVPVSSYSA-N 0 3 168.240 1.452 20 30 ADEDHN CC(C)CCNC(=O)C(C)C#N 44809821 409360458 /nfs/dbraw/zinc/36/04/58/409360458.db2.gz GUNWDAGHSGOSIC-MRVPVSSYSA-N 0 3 168.240 1.308 20 30 ADEDHN CC[C@H](C)NC(=O)C(C)C#N 44808785 409360474 /nfs/dbraw/zinc/36/04/74/409360474.db2.gz NVVUCIRXGGRJNU-RQJHMYQMSA-N 0 3 154.213 1.061 20 30 ADEDHN CCCCN(C)C(=O)C(C)C#N 44810294 409360589 /nfs/dbraw/zinc/36/05/89/409360589.db2.gz NODJAQZIOGNOEH-MRVPVSSYSA-N 0 3 168.240 1.405 20 30 ADEDHN CC[C@@H](C)NC(=O)C(C)C#N 44808784 409360645 /nfs/dbraw/zinc/36/06/45/409360645.db2.gz NVVUCIRXGGRJNU-RNFRBKRXSA-N 0 3 154.213 1.061 20 30 ADEDHN CC(C#N)C(=O)N1C[C@@H](C)C[C@@H](C)C1 44811443 409360716 /nfs/dbraw/zinc/36/07/16/409360716.db2.gz ZNRISYPNLZLMIQ-AEJSXWLSSA-N 0 3 194.278 1.651 20 30 ADEDHN CCCCN(C)C(=O)C(C)C#N 44810292 409360895 /nfs/dbraw/zinc/36/08/95/409360895.db2.gz NODJAQZIOGNOEH-QMMMGPOBSA-N 0 3 168.240 1.405 20 30 ADEDHN CC(C#N)C(=O)N(C)[C@@H](C)C(C)C 44823297 409361744 /nfs/dbraw/zinc/36/17/44/409361744.db2.gz IABVUFKAUYGRJW-IUCAKERBSA-N 0 3 182.267 1.649 20 30 ADEDHN CCCN(C)C(=O)C(C)C#N 44815041 409361763 /nfs/dbraw/zinc/36/17/63/409361763.db2.gz IJPALINVZUELGJ-ZETCQYMHSA-N 0 3 154.213 1.014 20 30 ADEDHN CC(C#N)C(=O)N[C@@H](C)C1CC1 44822891 409361815 /nfs/dbraw/zinc/36/18/15/409361815.db2.gz MXWGENZQMWMTRW-RQJHMYQMSA-N 0 3 166.224 1.061 20 30 ADEDHN CCCN(CC)C(=O)C(C)C#N 44814974 409361854 /nfs/dbraw/zinc/36/18/54/409361854.db2.gz RLENIHUMUSLRCE-QMMMGPOBSA-N 0 3 168.240 1.405 20 30 ADEDHN CC(C#N)C(=O)N(C)[C@H](C)C(C)C 44823298 409361929 /nfs/dbraw/zinc/36/19/29/409361929.db2.gz IABVUFKAUYGRJW-RKDXNWHRSA-N 0 3 182.267 1.649 20 30 ADEDHN CC[C@H](C)[C@@H](C)NC(=O)C(C)C#N 44824931 409361945 /nfs/dbraw/zinc/36/19/45/409361945.db2.gz SJEYQHGWKMJACQ-XHNCKOQMSA-N 0 3 182.267 1.697 20 30 ADEDHN CC[C@H](C)CN(C)C(=O)C(C)C#N 44822424 409362001 /nfs/dbraw/zinc/36/20/01/409362001.db2.gz BDJOPHRQHMGLND-IUCAKERBSA-N 0 3 182.267 1.651 20 30 ADEDHN CC(C#N)C(=O)NC(C1CC1)C1CC1 44825435 409362031 /nfs/dbraw/zinc/36/20/31/409362031.db2.gz CXJPIIXCNMAQJI-SSDOTTSWSA-N 0 3 192.262 1.451 20 30 ADEDHN CC[C@@H](C)CN(C)C(=O)C(C)C#N 44822423 409362134 /nfs/dbraw/zinc/36/21/34/409362134.db2.gz BDJOPHRQHMGLND-BDAKNGLRSA-N 0 3 182.267 1.651 20 30 ADEDHN CC(C)CCN(C)C(=O)C(C)C#N 44824434 409362183 /nfs/dbraw/zinc/36/21/83/409362183.db2.gz LKKHCPUMOIYRMM-SECBINFHSA-N 0 3 182.267 1.651 20 30 ADEDHN CCCN(C(=O)C(C)C#N)C1CC1 44815021 409362269 /nfs/dbraw/zinc/36/22/69/409362269.db2.gz WKPRFFLAVZUSQG-MRVPVSSYSA-N 0 3 180.251 1.547 20 30 ADEDHN CC[C@H](C)[C@H](C)NC(=O)C(C)C#N 44824933 409362301 /nfs/dbraw/zinc/36/23/01/409362301.db2.gz SJEYQHGWKMJACQ-CIUDSAMLSA-N 0 3 182.267 1.697 20 30 ADEDHN CC(C)C[C@@H](C)NC(=O)C(C)C#N 44822548 409362334 /nfs/dbraw/zinc/36/23/34/409362334.db2.gz HDHNUVIKWANTGJ-RKDXNWHRSA-N 0 3 182.267 1.697 20 30 ADEDHN CC(C)CN(C(=O)C(C)C#N)C1CC1 44826665 409362410 /nfs/dbraw/zinc/36/24/10/409362410.db2.gz PGQRFFSEOIEHQX-VIFPVBQESA-N 0 3 194.278 1.793 20 30 ADEDHN CC(C)CN(C(=O)C(C)C#N)C1CC1 44826666 409362425 /nfs/dbraw/zinc/36/24/25/409362425.db2.gz PGQRFFSEOIEHQX-SECBINFHSA-N 0 3 194.278 1.793 20 30 ADEDHN CC(C)CCN(C)C(=O)C(C)C#N 44824433 409362460 /nfs/dbraw/zinc/36/24/60/409362460.db2.gz LKKHCPUMOIYRMM-VIFPVBQESA-N 0 3 182.267 1.651 20 30 ADEDHN CC[C@H](C)N(C)C(=O)C(C)C#N 44815106 409362488 /nfs/dbraw/zinc/36/24/88/409362488.db2.gz VPNKXBSGEYFDSB-YUMQZZPRSA-N 0 3 168.240 1.403 20 30 ADEDHN CC(C#N)C(=O)N(CC1CC1)C(C)C 44826732 409362572 /nfs/dbraw/zinc/36/25/72/409362572.db2.gz HDLRFPMNLCIGEE-SECBINFHSA-N 0 3 194.278 1.793 20 30 ADEDHN CC(C)CN(C)C(=O)C(C)C#N 44815063 409362593 /nfs/dbraw/zinc/36/25/93/409362593.db2.gz FBEZOZVHLVDURC-QMMMGPOBSA-N 0 3 168.240 1.260 20 30 ADEDHN CC(C)C[C@@H](C)NC(=O)C(C)C#N 44822546 409362857 /nfs/dbraw/zinc/36/28/57/409362857.db2.gz HDHNUVIKWANTGJ-DTWKUNHWSA-N 0 3 182.267 1.697 20 30 ADEDHN CC(C#N)C(=O)N(C)CC(F)(F)F 44823733 409362870 /nfs/dbraw/zinc/36/28/70/409362870.db2.gz SDMJCZRZHXCDHX-RXMQYKEDSA-N 0 3 194.156 1.167 20 30 ADEDHN CC(C#N)C(=O)NCCc1ccco1 44825144 409362918 /nfs/dbraw/zinc/36/29/18/409362918.db2.gz IJJJDFGHEWXUIK-MRVPVSSYSA-N 0 3 192.218 1.098 20 30 ADEDHN CC(C)C[C@H](C)NC(=O)C(C)C#N 44822547 409362980 /nfs/dbraw/zinc/36/29/80/409362980.db2.gz HDHNUVIKWANTGJ-IUCAKERBSA-N 0 3 182.267 1.697 20 30 ADEDHN CC[C@H](C)CN(C)C(=O)C(C)C#N 44822426 409363035 /nfs/dbraw/zinc/36/30/35/409363035.db2.gz BDJOPHRQHMGLND-DTWKUNHWSA-N 0 3 182.267 1.651 20 30 ADEDHN CCCN(CC)C(=O)C(C)C#N 44814976 409363126 /nfs/dbraw/zinc/36/31/26/409363126.db2.gz RLENIHUMUSLRCE-MRVPVSSYSA-N 0 3 168.240 1.405 20 30 ADEDHN CC[C@H](C)N(C)C(=O)C(C)C#N 44815110 409363609 /nfs/dbraw/zinc/36/36/09/409363609.db2.gz VPNKXBSGEYFDSB-SFYZADRCSA-N 0 3 168.240 1.403 20 30 ADEDHN CC(C)CN(C)C(=O)C(C)C#N 44815065 409363283 /nfs/dbraw/zinc/36/32/83/409363283.db2.gz FBEZOZVHLVDURC-MRVPVSSYSA-N 0 3 168.240 1.260 20 30 ADEDHN CC(C#N)C(=O)N(C)[C@@H](C)C(C)C 44823299 409363294 /nfs/dbraw/zinc/36/32/94/409363294.db2.gz IABVUFKAUYGRJW-BDAKNGLRSA-N 0 3 182.267 1.649 20 30 ADEDHN CCCN(CC1CC1)C(=O)C(C)C#N 44824645 409363392 /nfs/dbraw/zinc/36/33/92/409363392.db2.gz OSFWOAIACKEEDC-VIFPVBQESA-N 0 3 194.278 1.795 20 30 ADEDHN CC[C@@H](C)CN(C)C(=O)C(C)C#N 44822425 409363412 /nfs/dbraw/zinc/36/34/12/409363412.db2.gz BDJOPHRQHMGLND-RKDXNWHRSA-N 0 3 182.267 1.651 20 30 ADEDHN CC(C#N)C(=O)NCC(C)(C)C 44823986 409363443 /nfs/dbraw/zinc/36/34/43/409363443.db2.gz GUAYWCJFNNEDJY-SSDOTTSWSA-N 0 3 168.240 1.308 20 30 ADEDHN CCCN(C)C(=O)C(C)C#N 44815043 409363476 /nfs/dbraw/zinc/36/34/76/409363476.db2.gz IJPALINVZUELGJ-SSDOTTSWSA-N 0 3 154.213 1.014 20 30 ADEDHN CCCCN(C(=O)C(C)C#N)C1CC1 44824676 409363498 /nfs/dbraw/zinc/36/34/98/409363498.db2.gz QYJYQYPGYVHDTI-VIFPVBQESA-N 0 3 194.278 1.937 20 30 ADEDHN CC(C#N)C(=O)N(C)[C@H](C)C(C)C 44823296 409363511 /nfs/dbraw/zinc/36/35/11/409363511.db2.gz IABVUFKAUYGRJW-DTWKUNHWSA-N 0 3 182.267 1.649 20 30 ADEDHN CC(C)C[C@H](C)NC(=O)C(C)C#N 44822549 409363532 /nfs/dbraw/zinc/36/35/32/409363532.db2.gz HDHNUVIKWANTGJ-BDAKNGLRSA-N 0 3 182.267 1.697 20 30 ADEDHN CCCN(CC1CC1)C(=O)C(C)C#N 44824646 409363599 /nfs/dbraw/zinc/36/35/99/409363599.db2.gz OSFWOAIACKEEDC-SECBINFHSA-N 0 3 194.278 1.795 20 30 ADEDHN CC(C#N)C(=O)N(CC1CC1)C(C)C 44826731 409363731 /nfs/dbraw/zinc/36/37/31/409363731.db2.gz HDLRFPMNLCIGEE-VIFPVBQESA-N 0 3 194.278 1.793 20 30 ADEDHN CC[C@@H](C)N(C)C(=O)C(C)C#N 44815104 409363751 /nfs/dbraw/zinc/36/37/51/409363751.db2.gz VPNKXBSGEYFDSB-JGVFFNPUSA-N 0 3 168.240 1.403 20 30 ADEDHN CC[C@@H](C)N(C)C(=O)C(C)C#N 44815108 409363763 /nfs/dbraw/zinc/36/37/63/409363763.db2.gz VPNKXBSGEYFDSB-HTQZYQBOSA-N 0 3 168.240 1.403 20 30 ADEDHN CCCCOCCNC(=O)C(C)C#N 45109474 409365923 /nfs/dbraw/zinc/36/59/23/409365923.db2.gz QOYIUHFGGJKALM-VIFPVBQESA-N 0 3 198.266 1.079 20 30 ADEDHN CCCCOCCNC(=O)C(C)C#N 45109475 409365986 /nfs/dbraw/zinc/36/59/86/409365986.db2.gz QOYIUHFGGJKALM-SECBINFHSA-N 0 3 198.266 1.079 20 30 ADEDHN CC(C#N)C(=O)N(C)CC(C)(C)C 45088779 409366008 /nfs/dbraw/zinc/36/60/08/409366008.db2.gz WYFAXMNBZXONRW-MRVPVSSYSA-N 0 3 182.267 1.651 20 30 ADEDHN C=C(C)CN(CCO)C1CC1 48065211 409368109 /nfs/dbraw/zinc/36/81/09/409368109.db2.gz UYZCKGKIICVQST-UHFFFAOYSA-N 0 3 155.241 1.019 20 30 ADEDHN C=C(C)CN1CCC(C(=O)OC)CC1 48776383 409369463 /nfs/dbraw/zinc/36/94/63/409369463.db2.gz YRUIQLNECBUGDI-UHFFFAOYSA-N 0 3 197.278 1.448 20 30 ADEDHN CCC#C[C@H](C)N[C@H]1C[C@H](O)C1(C)C 653742414 409374552 /nfs/dbraw/zinc/37/45/52/409374552.db2.gz ZLZAGNPHRUKRNL-DCAQKATOSA-N 0 3 195.306 1.537 20 30 ADEDHN CCC#C[C@H](C)N[C@@H]1C[C@H](O)C1(C)C 653742413 409374588 /nfs/dbraw/zinc/37/45/88/409374588.db2.gz ZLZAGNPHRUKRNL-AXFHLTTASA-N 0 3 195.306 1.537 20 30 ADEDHN C=C(CC)CN1CCN(C)C(C)(C)C1 653660236 409375146 /nfs/dbraw/zinc/37/51/46/409375146.db2.gz RDOLKFLJOUTTFR-UHFFFAOYSA-N 0 3 196.338 1.979 20 30 ADEDHN CCC#C[C@H](C)N[C@H]1C[C@@H](O)C1(C)C 653742415 409375354 /nfs/dbraw/zinc/37/53/54/409375354.db2.gz ZLZAGNPHRUKRNL-GARJFASQSA-N 0 3 195.306 1.537 20 30 ADEDHN CC[C@@H](C)N1CCN(CCC#N)CC1 49811553 409375638 /nfs/dbraw/zinc/37/56/38/409375638.db2.gz HLPCUUUDGWSHNF-LLVKDONJSA-N 0 3 195.310 1.316 20 30 ADEDHN C=C1CCN(CCCC(=O)NC)CC1 653554659 409375717 /nfs/dbraw/zinc/37/57/17/409375717.db2.gz PKJCICITRBLAQX-UHFFFAOYSA-N 0 3 196.294 1.165 20 30 ADEDHN CC[C@H](C)N1CCN(CCC#N)CC1 49811554 409375784 /nfs/dbraw/zinc/37/57/84/409375784.db2.gz HLPCUUUDGWSHNF-NSHDSACASA-N 0 3 195.310 1.316 20 30 ADEDHN CCC#C[C@H](C)N[C@@H]1C[C@@H](O)C1(C)C 653742416 409375821 /nfs/dbraw/zinc/37/58/21/409375821.db2.gz ZLZAGNPHRUKRNL-HBNTYKKESA-N 0 3 195.306 1.537 20 30 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QRLWTYLORMGKRN-SNVBAGLBSA-N 0 3 198.310 1.409 20 30 ADEDHN C=C(CC)CNC(=O)CN(C)CCC 654375459 409389771 /nfs/dbraw/zinc/38/97/71/409389771.db2.gz HAAAYYPRHZINJB-UHFFFAOYSA-N 0 3 198.310 1.411 20 30 ADEDHN C=C(CC)CNC(=O)CN(CC)CC 654375500 409389927 /nfs/dbraw/zinc/38/99/27/409389927.db2.gz YOPHGCJLVQZIFS-UHFFFAOYSA-N 0 3 198.310 1.411 20 30 ADEDHN C=CCCC(=O)NC(C)(C)CN(C)C 654659117 409393623 /nfs/dbraw/zinc/39/36/23/409393623.db2.gz XDZPPGJCOQVSEE-UHFFFAOYSA-N 0 3 198.310 1.409 20 30 ADEDHN CC(C#N)C(=O)NCc1ccsc1 63146556 409405863 /nfs/dbraw/zinc/40/58/63/409405863.db2.gz KBSSKYKGBZRRBR-SSDOTTSWSA-N 0 3 194.259 1.524 20 30 ADEDHN C=CC1CCN(C(=O)[C@H](C)NC)CC1 655435720 409409020 /nfs/dbraw/zinc/40/90/20/409409020.db2.gz IJCSTQWGYHHLHH-VIFPVBQESA-N 0 3 196.294 1.019 20 30 ADEDHN C=CCCNCc1ccco1 70591472 409428132 /nfs/dbraw/zinc/42/81/32/409428132.db2.gz PBXXYQXWUGWZKR-UHFFFAOYSA-N 0 3 151.209 1.945 20 30 ADEDHN C=CCCNCc1ccnn1C 70592419 409430506 /nfs/dbraw/zinc/43/05/06/409430506.db2.gz 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C=CCCN(C)[C@@H]1CCN(CC)C1=O 660403333 409596189 /nfs/dbraw/zinc/59/61/89/409596189.db2.gz WUBZWOUYCPVPIG-SNVBAGLBSA-N 0 3 196.294 1.115 20 30 ADEDHN C=CCN(C)[C@H]1COC(C)(C)C1 660327703 409596728 /nfs/dbraw/zinc/59/67/28/409596728.db2.gz DYGPOCCTIDZDDH-SECBINFHSA-N 0 3 169.268 1.672 20 30 ADEDHN C=CCN(C)[C@@H]1COC(C)(C)C1 660327704 409596801 /nfs/dbraw/zinc/59/68/01/409596801.db2.gz DYGPOCCTIDZDDH-VIFPVBQESA-N 0 3 169.268 1.672 20 30 ADEDHN C=CCCN(C)[C@H]1CCN(CC)C1=O 660403332 409596824 /nfs/dbraw/zinc/59/68/24/409596824.db2.gz WUBZWOUYCPVPIG-JTQLQIEISA-N 0 3 196.294 1.115 20 30 ADEDHN C=CCCN1CCn2cncc2C1 660577957 409604880 /nfs/dbraw/zinc/60/48/80/409604880.db2.gz KSGAWPSLJFXZQJ-UHFFFAOYSA-N 0 3 177.251 1.275 20 30 ADEDHN C=CCCCN1CCn2cncc2C1 660578786 409605415 /nfs/dbraw/zinc/60/54/15/409605415.db2.gz QKTVRWLDSCEUOY-UHFFFAOYSA-N 0 3 191.278 1.665 20 30 ADEDHN C=CCCN1CCO[C@@H](C)C1 307066729 409611753 /nfs/dbraw/zinc/61/17/53/409611753.db2.gz RWYSBCVHUGKKAE-VIFPVBQESA-N 0 3 155.241 1.283 20 30 ADEDHN CC#CCN(C1CC1)C1(CO)CCC1 660772389 409616391 /nfs/dbraw/zinc/61/63/91/409616391.db2.gz KEESHDGXGPPYOZ-UHFFFAOYSA-N 0 3 193.290 1.389 20 30 ADEDHN CCC#C[C@@H](C)N[C@@H]1CCC[C@H]1OC 307193023 409626558 /nfs/dbraw/zinc/62/65/58/409626558.db2.gz MZCYZKVPACHOGS-IJLUTSLNSA-N 0 3 195.306 1.945 20 30 ADEDHN CCC#C[C@H](C)N[C@@H]1CCC[C@H]1OC 307193025 409626988 /nfs/dbraw/zinc/62/69/88/409626988.db2.gz MZCYZKVPACHOGS-QJPTWQEYSA-N 0 3 195.306 1.945 20 30 ADEDHN C=C(C)CCN(C)Cc1cnc[nH]1 661088518 409628698 /nfs/dbraw/zinc/62/86/98/409628698.db2.gz KSIWXBJZXOGZIJ-UHFFFAOYSA-N 0 3 179.267 1.808 20 30 ADEDHN C=CCNC(=O)CN(CC)[C@@H](C)CC 661105459 409630292 /nfs/dbraw/zinc/63/02/92/409630292.db2.gz HYFSOVBZIYNDEW-JTQLQIEISA-N 0 3 198.310 1.409 20 30 ADEDHN C=CCN(CCOCCO)C1CCC1 661101579 409630968 /nfs/dbraw/zinc/63/09/68/409630968.db2.gz NAGKMQVTUFICDG-UHFFFAOYSA-N 0 3 199.294 1.036 20 30 ADEDHN C=CCNC(=O)CN(CC)[C@H](C)CC 661105460 409631498 /nfs/dbraw/zinc/63/14/98/409631498.db2.gz HYFSOVBZIYNDEW-SNVBAGLBSA-N 0 3 198.310 1.409 20 30 ADEDHN N#CCCN[C@H]1CCC[C@@H]2C[C@H]12 307357371 409638967 /nfs/dbraw/zinc/63/89/67/409638967.db2.gz WJETVUSTIWPRJG-UTLUCORTSA-N 0 3 164.252 1.678 20 30 ADEDHN C=CC[C@@H]1CCCN([C@H](C)C(N)=O)C1 661378955 409640294 /nfs/dbraw/zinc/64/02/94/409640294.db2.gz PIAAATFCFIKDSG-NXEZZACHSA-N 0 3 196.294 1.148 20 30 ADEDHN C=CC[C@@H]1CCCN([C@@H](C)C(N)=O)C1 661378957 409640310 /nfs/dbraw/zinc/64/03/10/409640310.db2.gz PIAAATFCFIKDSG-VHSXEESVSA-N 0 3 196.294 1.148 20 30 ADEDHN C=CC[C@H]1CCCN([C@@H](C)C(N)=O)C1 661378956 409641253 /nfs/dbraw/zinc/64/12/53/409641253.db2.gz PIAAATFCFIKDSG-UWVGGRQHSA-N 0 3 196.294 1.148 20 30 ADEDHN C=CC[C@H]1CCCN(CC(=O)NC)C1 661378256 409642426 /nfs/dbraw/zinc/64/24/26/409642426.db2.gz BGMFNNMREGRXLZ-JTQLQIEISA-N 0 3 196.294 1.021 20 30 ADEDHN C=CC[C@@H]1CCCN(CC(=O)NC)C1 661378257 409642885 /nfs/dbraw/zinc/64/28/85/409642885.db2.gz BGMFNNMREGRXLZ-SNVBAGLBSA-N 0 3 196.294 1.021 20 30 ADEDHN C=CC[C@H]1CCCN([C@H](C)C(N)=O)C1 661378958 409643075 /nfs/dbraw/zinc/64/30/75/409643075.db2.gz PIAAATFCFIKDSG-ZJUUUORDSA-N 0 3 196.294 1.148 20 30 ADEDHN C=CCN(CC(=O)NCC)C(C)(C)C 661754970 409658490 /nfs/dbraw/zinc/65/84/90/409658490.db2.gz DXESQYCPZRDRLE-UHFFFAOYSA-N 0 3 198.310 1.409 20 30 ADEDHN C=CCN(CC(=O)NC)C(C)(C)C 661755336 409659138 /nfs/dbraw/zinc/65/91/38/409659138.db2.gz ORNILGDLDPUIPS-UHFFFAOYSA-N 0 3 184.283 1.019 20 30 ADEDHN CC#CCN(C)CCCF 307626480 409661693 /nfs/dbraw/zinc/66/16/93/409661693.db2.gz KIXSBCPDWZGHJY-UHFFFAOYSA-N 0 3 143.205 1.301 20 30 ADEDHN C=C(C)CCN(C)CC#CC 307676804 409666419 /nfs/dbraw/zinc/66/64/19/409666419.db2.gz JTTBJGGIMKRTFG-UHFFFAOYSA-N 0 3 151.253 1.908 20 30 ADEDHN C=C(CC)CN1CCC(=O)N(C)CC1 661807268 409667421 /nfs/dbraw/zinc/66/74/21/409667421.db2.gz UCSOKCWAMOFUNT-UHFFFAOYSA-N 0 3 196.294 1.117 20 30 ADEDHN CC#CCN(C)[C@H](C)C(C)(C)O 307737257 409669207 /nfs/dbraw/zinc/66/92/07/409669207.db2.gz UMCLHMAICHDEBF-SECBINFHSA-N 0 3 169.268 1.101 20 30 ADEDHN CC#CCN(C)[C@@H](C)C(C)(C)O 307737340 409670290 /nfs/dbraw/zinc/67/02/90/409670290.db2.gz UMCLHMAICHDEBF-VIFPVBQESA-N 0 3 169.268 1.101 20 30 ADEDHN CC#CCN1CC[C@H]2C[C@H]2C1 661973369 409677803 /nfs/dbraw/zinc/67/78/03/409677803.db2.gz SOKLBKYPNBBHMV-UWVGGRQHSA-N 0 3 149.237 1.352 20 30 ADEDHN CC#CCN1CC[C@@H]2C[C@@H]2C1 661973368 409678915 /nfs/dbraw/zinc/67/89/15/409678915.db2.gz SOKLBKYPNBBHMV-NXEZZACHSA-N 0 3 149.237 1.352 20 30 ADEDHN C=C[C@H](CO)NCCC(F)(F)F 662166107 409693777 /nfs/dbraw/zinc/69/37/77/409693777.db2.gz ZTRQIPBYXXKXEV-ZCFIWIBFSA-N 0 3 183.173 1.075 20 30 ADEDHN C=C[C@H](CO)N[C@H]1C=CCCC1 662165901 409694913 /nfs/dbraw/zinc/69/49/13/409694913.db2.gz VWNHADQFRAJLAV-ZJUUUORDSA-N 0 3 167.252 1.232 20 30 ADEDHN C=C[C@H](CO)N[C@@H]1C=CCCC1 662165900 409695040 /nfs/dbraw/zinc/69/50/40/409695040.db2.gz VWNHADQFRAJLAV-NXEZZACHSA-N 0 3 167.252 1.232 20 30 ADEDHN C=C[C@H](CO)NC[C@H]1CCC(C)(C)O1 662168819 409697263 /nfs/dbraw/zinc/69/72/63/409697263.db2.gz WMFGUHPQCHIXJD-NXEZZACHSA-N 0 3 199.294 1.081 20 30 ADEDHN C=C[C@H](CO)NCC1=CCCC1 662168546 409697528 /nfs/dbraw/zinc/69/75/28/409697528.db2.gz KOPINNSJOPCINR-SNVBAGLBSA-N 0 3 167.252 1.233 20 30 ADEDHN C=C[C@H](CO)NC[C@@H]1CCC(C)(C)O1 662168820 409698549 /nfs/dbraw/zinc/69/85/49/409698549.db2.gz WMFGUHPQCHIXJD-ZJUUUORDSA-N 0 3 199.294 1.081 20 30 ADEDHN C=CCN1CCN(CC=C)[C@H](C)[C@H]1C 662225536 409701871 /nfs/dbraw/zinc/70/18/71/409701871.db2.gz LGHAGERBWHLWHT-VXGBXAGGSA-N 0 3 194.322 1.753 20 30 ADEDHN C=CCN1CCN(CC=C)[C@@H](C)[C@@H]1C 662225529 409702390 /nfs/dbraw/zinc/70/23/90/409702390.db2.gz LGHAGERBWHLWHT-RYUDHWBXSA-N 0 3 194.322 1.753 20 30 ADEDHN C=CCN1CCN(CC=C)[C@H](C)[C@@H]1C 662225533 409702995 /nfs/dbraw/zinc/70/29/95/409702995.db2.gz LGHAGERBWHLWHT-TXEJJXNPSA-N 0 3 194.322 1.753 20 30 ADEDHN C=CCN(C[C@H](O)C(C)C)C1CC1 308291814 409706216 /nfs/dbraw/zinc/70/62/16/409706216.db2.gz KARZNAKQLJOFLF-NSHDSACASA-N 0 3 183.295 1.654 20 30 ADEDHN C=CCN(C)CC1=CCSC1 662268847 409706602 /nfs/dbraw/zinc/70/66/02/409706602.db2.gz NIVFBOGKIBOCOO-UHFFFAOYSA-N 0 3 169.293 1.777 20 30 ADEDHN C=CCN(C[C@@H](O)C(C)C)C1CC1 308291813 409708246 /nfs/dbraw/zinc/70/82/46/409708246.db2.gz KARZNAKQLJOFLF-LLVKDONJSA-N 0 3 183.295 1.654 20 30 ADEDHN C=CCCCN(CCC)CC(N)=O 308416845 409720719 /nfs/dbraw/zinc/72/07/19/409720719.db2.gz RBENEDIAXBJMSC-UHFFFAOYSA-N 0 3 184.283 1.150 20 30 ADEDHN COCC#CCN(C)C[C@@H]1CC1(C)C 662346218 409723481 /nfs/dbraw/zinc/72/34/81/409723481.db2.gz TWWGKDVBWOHKEI-NSHDSACASA-N 0 3 195.306 1.614 20 30 ADEDHN COCC#CCN(C)C[C@H]1CC1(C)C 662346216 409723933 /nfs/dbraw/zinc/72/39/33/409723933.db2.gz TWWGKDVBWOHKEI-LLVKDONJSA-N 0 3 195.306 1.614 20 30 ADEDHN CCC#C[C@@H](C)N1CCCN(C)CC1 662378565 409724341 /nfs/dbraw/zinc/72/43/41/409724341.db2.gz ZEYYLQHXWQYEEC-GFCCVEGCSA-N 0 3 194.322 1.426 20 30 ADEDHN CCC#C[C@H](C)N1CCCN(C)CC1 662378566 409724610 /nfs/dbraw/zinc/72/46/10/409724610.db2.gz ZEYYLQHXWQYEEC-LBPRGKRZSA-N 0 3 194.322 1.426 20 30 ADEDHN C=CCN(CC=C)CCC1(O)CCC1 662451162 409736618 /nfs/dbraw/zinc/73/66/18/409736618.db2.gz QMDHWUBLYDMCMY-UHFFFAOYSA-N 0 3 195.306 1.966 20 30 ADEDHN C=CC[C@H]1CCCN(C(=O)CNC)C1 662634671 409748883 /nfs/dbraw/zinc/74/88/83/409748883.db2.gz HWRAHMRQHIQKJT-JTQLQIEISA-N 0 3 196.294 1.021 20 30 ADEDHN C=CC[C@H]1CCCN(C(=O)[C@H](C)N)C1 662637762 409748903 /nfs/dbraw/zinc/74/89/03/409748903.db2.gz XWYXRKMISRPATJ-UWVGGRQHSA-N 0 3 196.294 1.148 20 30 ADEDHN C=CC[C@@H]1CCCN(C(=O)CNC)C1 662634674 409749624 /nfs/dbraw/zinc/74/96/24/409749624.db2.gz HWRAHMRQHIQKJT-SNVBAGLBSA-N 0 3 196.294 1.021 20 30 ADEDHN C=CC[C@@H]1CCCN(C(=O)[C@@H](C)N)C1 662637761 409750017 /nfs/dbraw/zinc/75/00/17/409750017.db2.gz XWYXRKMISRPATJ-NXEZZACHSA-N 0 3 196.294 1.148 20 30 ADEDHN C=CC[C@H]1CCCN(C(=O)[C@@H](C)N)C1 662637764 409750603 /nfs/dbraw/zinc/75/06/03/409750603.db2.gz XWYXRKMISRPATJ-ZJUUUORDSA-N 0 3 196.294 1.148 20 30 ADEDHN C=CC[C@@H]1CCCN(C(=O)[C@H](C)N)C1 662637763 409750713 /nfs/dbraw/zinc/75/07/13/409750713.db2.gz XWYXRKMISRPATJ-VHSXEESVSA-N 0 3 196.294 1.148 20 30 ADEDHN C=CCCCCCN(C)C(=O)CNC 308882855 409756849 /nfs/dbraw/zinc/75/68/49/409756849.db2.gz RAJIDHHEBVXSGQ-UHFFFAOYSA-N 0 3 198.310 1.411 20 30 ADEDHN C=CCC1(NC(=O)[C@@H](C)N)CCCC1 662889224 409760210 /nfs/dbraw/zinc/76/02/10/409760210.db2.gz SWIKJZUMOQQIRG-SECBINFHSA-N 0 3 196.294 1.339 20 30 ADEDHN C=CCC1(NC(=O)[C@H](C)N)CCCC1 662889225 409760939 /nfs/dbraw/zinc/76/09/39/409760939.db2.gz SWIKJZUMOQQIRG-VIFPVBQESA-N 0 3 196.294 1.339 20 30 ADEDHN C=CCC1(NC(=O)CNC)CCCC1 662888316 409761433 /nfs/dbraw/zinc/76/14/33/409761433.db2.gz HVTQOFARSPCWGR-UHFFFAOYSA-N 0 3 196.294 1.211 20 30 ADEDHN C=CCCC(C)(C)NC(=O)CNC 662953710 409762908 /nfs/dbraw/zinc/76/29/08/409762908.db2.gz ORYMUAREIZZDGP-UHFFFAOYSA-N 0 3 184.283 1.067 20 30 ADEDHN C=CCCC(C)(C)NC(=O)[C@@H](N)CC 662952319 409765053 /nfs/dbraw/zinc/76/50/53/409765053.db2.gz CJAMQUQSRJPUSD-VIFPVBQESA-N 0 3 198.310 1.585 20 30 ADEDHN C=CCCC(C)(C)NC(=O)[C@H](C)N 662951981 409763739 /nfs/dbraw/zinc/76/37/39/409763739.db2.gz BEDPMCVSOUFRQE-QMMMGPOBSA-N 0 3 184.283 1.195 20 30 ADEDHN C=CCCC(C)(C)NC(=O)[C@@H](C)N 662951980 409764115 /nfs/dbraw/zinc/76/41/15/409764115.db2.gz BEDPMCVSOUFRQE-MRVPVSSYSA-N 0 3 184.283 1.195 20 30 ADEDHN C=CCCC(C)(C)NC(=O)[C@H](C)NC 662954619 409764151 /nfs/dbraw/zinc/76/41/51/409764151.db2.gz XLOYJDKIOXMLGE-VIFPVBQESA-N 0 3 198.310 1.455 20 30 ADEDHN C=CCCC(C)(C)NC(=O)[C@H](N)CC 662952080 409765141 /nfs/dbraw/zinc/76/51/41/409765141.db2.gz CJAMQUQSRJPUSD-SECBINFHSA-N 0 3 198.310 1.585 20 30 ADEDHN C=CC1CCN(C(=O)[C@H](N)CC)CC1 309127145 409771078 /nfs/dbraw/zinc/77/10/78/409771078.db2.gz QEMVQYIIAFPGPQ-SNVBAGLBSA-N 0 3 196.294 1.148 20 30 ADEDHN C=C(CC)CNC(C)(C)C(=O)NCC 313072939 409777752 /nfs/dbraw/zinc/77/77/52/409777752.db2.gz IBRDSTDTRSBGKJ-UHFFFAOYSA-N 0 3 198.310 1.457 20 30 ADEDHN C=C(C)CNC(C)(C)C(=O)NCC 313040741 409778938 /nfs/dbraw/zinc/77/89/38/409778938.db2.gz ARZSYEVMQMEUJO-UHFFFAOYSA-N 0 3 184.283 1.067 20 30 ADEDHN C=C(CC)CNCc1cnn(CC)c1 313489214 409779437 /nfs/dbraw/zinc/77/94/37/409779437.db2.gz IUFXDDFMEILQGL-UHFFFAOYSA-N 0 3 193.294 1.959 20 30 ADEDHN C=C(CC)CNCc1c[nH]nc1C 313504655 409780512 /nfs/dbraw/zinc/78/05/12/409780512.db2.gz NKPBEMWAOQEGEW-UHFFFAOYSA-N 0 3 179.267 1.774 20 30 ADEDHN C=C(CC)CNCc1ccnn1CC 313504715 409781365 /nfs/dbraw/zinc/78/13/65/409781365.db2.gz OEJDKLDJPHSRBZ-UHFFFAOYSA-N 0 3 193.294 1.959 20 30 ADEDHN C=CCN(CCC1(O)CCC1)C1CC1 663518328 409792992 /nfs/dbraw/zinc/79/29/92/409792992.db2.gz WOCBWKMXRJBNQK-UHFFFAOYSA-N 0 3 195.306 1.942 20 30 ADEDHN C=CCN(C)CCC1(O)CCC1 663925717 409797970 /nfs/dbraw/zinc/79/79/70/409797970.db2.gz QLEFYGWQPGTBFN-UHFFFAOYSA-N 0 3 169.268 1.409 20 30 ADEDHN C=CCN(C)CCc1cncs1 663925723 409799124 /nfs/dbraw/zinc/79/91/24/409799124.db2.gz VEMLYZKNAUOIEE-UHFFFAOYSA-N 0 3 182.292 1.803 20 30 ADEDHN C=CCOCCN(C)CC=C 378793947 409801071 /nfs/dbraw/zinc/80/10/71/409801071.db2.gz OWVKBAYDIDFVET-UHFFFAOYSA-N 0 3 155.241 1.307 20 30 ADEDHN CC#CCN(C)CCCCF 378799914 409803294 /nfs/dbraw/zinc/80/32/94/409803294.db2.gz SZDPESORXWPMMX-UHFFFAOYSA-N 0 3 157.232 1.691 20 30 ADEDHN CC#CCN(C)[C@@H](C)CCOC 378857980 409804998 /nfs/dbraw/zinc/80/49/98/409804998.db2.gz MCDSPWXDCVEQRS-JTQLQIEISA-N 0 3 169.268 1.367 20 30 ADEDHN CC#CCN(C)[C@H](C)CCOC 378857983 409806040 /nfs/dbraw/zinc/80/60/40/409806040.db2.gz MCDSPWXDCVEQRS-SNVBAGLBSA-N 0 3 169.268 1.367 20 30 ADEDHN C=CCOCCN(C)C[C@@H](C)OC 378861983 409808949 /nfs/dbraw/zinc/80/89/49/409808949.db2.gz SBVWCUMLZAZHIV-SNVBAGLBSA-N 0 3 187.283 1.156 20 30 ADEDHN C=CCOCCN(C)C[C@H](C)OC 378861982 409809177 /nfs/dbraw/zinc/80/91/77/409809177.db2.gz SBVWCUMLZAZHIV-JTQLQIEISA-N 0 3 187.283 1.156 20 30 ADEDHN CC#CCN(C)CCCCCOC 378865159 409810340 /nfs/dbraw/zinc/81/03/40/409810340.db2.gz YSACNWKTXDOFSP-UHFFFAOYSA-N 0 3 183.295 1.758 20 30 ADEDHN C=CCOCCN1CC=C(C)CC1 378935524 409816157 /nfs/dbraw/zinc/81/61/57/409816157.db2.gz ZMAPXRRVUSOGAA-UHFFFAOYSA-N 0 3 181.279 1.841 20 30 ADEDHN C=CCOCCN(CC=C)CC=C 378951057 409816927 /nfs/dbraw/zinc/81/69/27/409816927.db2.gz PJQOSYBJWDYKFZ-UHFFFAOYSA-N 0 3 181.279 1.863 20 30 ADEDHN C=CCCNCc1snnc1C 379313176 409822440 /nfs/dbraw/zinc/82/24/40/409822440.db2.gz FQBWPNFZCWZNHB-UHFFFAOYSA-N 0 3 183.280 1.512 20 30 ADEDHN C=CCN(CC=C)[C@H](C)COC 379326517 409825543 /nfs/dbraw/zinc/82/55/43/409825543.db2.gz IIYMYRTXQXZYQJ-SNVBAGLBSA-N 0 3 169.268 1.695 20 30 ADEDHN C=CCN(CC=C)[C@@H](C)COC 379326516 409827010 /nfs/dbraw/zinc/82/70/10/409827010.db2.gz IIYMYRTXQXZYQJ-JTQLQIEISA-N 0 3 169.268 1.695 20 30 ADEDHN C=C[C@H](CO)Nc1ccnc(CC)c1 664604643 409830765 /nfs/dbraw/zinc/83/07/65/409830765.db2.gz GASZRCQJZGVHKE-SNVBAGLBSA-N 0 3 192.262 1.025 20 30 ADEDHN CC#CCN(C)CCC1(O)CCC1 664621452 409831656 /nfs/dbraw/zinc/83/16/56/409831656.db2.gz VQGQBHMRJQKANK-UHFFFAOYSA-N 0 3 181.279 1.247 20 30 ADEDHN C=CCCc1csc(CNC)n1 379376042 409838848 /nfs/dbraw/zinc/83/88/48/409838848.db2.gz RNSUIVPGMDKPRB-UHFFFAOYSA-N 0 3 182.292 1.981 20 30 ADEDHN C=CCCCNCc1snnc1C 379404351 409842487 /nfs/dbraw/zinc/84/24/87/409842487.db2.gz RJECSAOYYCRSLC-UHFFFAOYSA-N 0 3 197.307 1.902 20 30 ADEDHN CC#CCN[C@H](C)[C@](C)(OC)C1CC1 665114731 409843991 /nfs/dbraw/zinc/84/39/91/409843991.db2.gz FOJNFNUYRTZNOH-PWSUYJOCSA-N 0 3 195.306 1.803 20 30 ADEDHN CC#CCN[C@H](C)[C@@](C)(OC)C1CC1 665114732 409844078 /nfs/dbraw/zinc/84/40/78/409844078.db2.gz FOJNFNUYRTZNOH-ZYHUDNBSSA-N 0 3 195.306 1.803 20 30 ADEDHN CC#CCN[C@@H](C)[C@](C)(OC)C1CC1 665114730 409844245 /nfs/dbraw/zinc/84/42/45/409844245.db2.gz FOJNFNUYRTZNOH-JQWIXIFHSA-N 0 3 195.306 1.803 20 30 ADEDHN CC#CCN[C@@H](C)[C@@](C)(OC)C1CC1 665114729 409844604 /nfs/dbraw/zinc/84/46/04/409844604.db2.gz FOJNFNUYRTZNOH-CMPLNLGQSA-N 0 3 195.306 1.803 20 30 ADEDHN CC#CCN[C@H](C)C1(OC)CCC1 665218079 409849963 /nfs/dbraw/zinc/84/99/63/409849963.db2.gz SUASVPFYUSZQKJ-SNVBAGLBSA-N 0 3 181.279 1.557 20 30 ADEDHN CC#CCN[C@@H](C)C1(OC)CCC1 665218078 409850401 /nfs/dbraw/zinc/85/04/01/409850401.db2.gz SUASVPFYUSZQKJ-JTQLQIEISA-N 0 3 181.279 1.557 20 30 ADEDHN CCC#C[C@@H](C)N1C[C@@H](C)C[C@@H](O)C1 665228561 409852112 /nfs/dbraw/zinc/85/21/12/409852112.db2.gz ZDTGACNAQMAYJH-QJPTWQEYSA-N 0 3 195.306 1.491 20 30 ADEDHN COCC#CCN1CC(C)(C)C[C@H]1C 665221940 409852881 /nfs/dbraw/zinc/85/28/81/409852881.db2.gz ZOPZUKXDSFIHGF-LLVKDONJSA-N 0 3 195.306 1.757 20 30 ADEDHN COCC#CCN1CC(C)(C)C[C@@H]1C 665221941 409854423 /nfs/dbraw/zinc/85/44/23/409854423.db2.gz ZOPZUKXDSFIHGF-NSHDSACASA-N 0 3 195.306 1.757 20 30 ADEDHN C=CCCN[C@@H](C)c1cnccc1N 665238071 409855883 /nfs/dbraw/zinc/85/58/83/409855883.db2.gz PYTXDAPDIVHPLG-VIFPVBQESA-N 0 3 191.278 1.721 20 30 ADEDHN C=CCCN[C@H](C)c1cnccc1N 665238070 409858666 /nfs/dbraw/zinc/85/86/66/409858666.db2.gz PYTXDAPDIVHPLG-SECBINFHSA-N 0 3 191.278 1.721 20 30 ADEDHN C=CC[C@H](C)NC(=O)[C@@H]1NCC1(C)C 380169282 409874252 /nfs/dbraw/zinc/87/42/52/409874252.db2.gz GGHCFUAYCOSAQI-IUCAKERBSA-N 0 3 196.294 1.065 20 30 ADEDHN C=CC[C@H](C)NC(=O)[C@H]1NCC1(C)C 380169279 409873745 /nfs/dbraw/zinc/87/37/45/409873745.db2.gz GGHCFUAYCOSAQI-DTWKUNHWSA-N 0 3 196.294 1.065 20 30 ADEDHN C=CC[C@@H](C)NC(=O)[C@H]1NCC1(C)C 380169285 409874425 /nfs/dbraw/zinc/87/44/25/409874425.db2.gz GGHCFUAYCOSAQI-RKDXNWHRSA-N 0 3 196.294 1.065 20 30 ADEDHN C=CC[C@@H](C)NC(=O)[C@@H]1NCC1(C)C 380169263 409874842 /nfs/dbraw/zinc/87/48/42/409874842.db2.gz GGHCFUAYCOSAQI-BDAKNGLRSA-N 0 3 196.294 1.065 20 30 ADEDHN C=CCCCCCN(C)C(=O)[C@H](C)N 380249647 409875041 /nfs/dbraw/zinc/87/50/41/409875041.db2.gz OYCKYZFYDTXXEE-JTQLQIEISA-N 0 3 198.310 1.538 20 30 ADEDHN CC#CCNC(C)(C)COCC 382111307 409891659 /nfs/dbraw/zinc/89/16/59/409891659.db2.gz KNMDSNSMSGZWTN-UHFFFAOYSA-N 0 3 169.268 1.414 20 30 ADEDHN CC#CCN(C)CCC(C)(C)O 382155822 409893599 /nfs/dbraw/zinc/89/35/99/409893599.db2.gz RFHFKOKITRVVEL-UHFFFAOYSA-N 0 3 169.268 1.103 20 30 ADEDHN C=CC[C@H](C)N[C@@H]1CCn2ccnc21 382221300 409895951 /nfs/dbraw/zinc/89/59/51/409895951.db2.gz AMWUKNAPEZBAGV-VHSXEESVSA-N 0 3 191.278 1.882 20 30 ADEDHN C=CCCCN[C@@H]1CCn2ccnc21 382221272 409896346 /nfs/dbraw/zinc/89/63/46/409896346.db2.gz AFBUGIIEWHVDJG-SNVBAGLBSA-N 0 3 191.278 1.884 20 30 ADEDHN C=CC[C@@H](C)N[C@H]1CCn2ccnc21 382221301 409896393 /nfs/dbraw/zinc/89/63/93/409896393.db2.gz AMWUKNAPEZBAGV-ZJUUUORDSA-N 0 3 191.278 1.882 20 30 ADEDHN C=CC[C@@H](C)N[C@@H]1CCn2ccnc21 382221297 409896941 /nfs/dbraw/zinc/89/69/41/409896941.db2.gz AMWUKNAPEZBAGV-NXEZZACHSA-N 0 3 191.278 1.882 20 30 ADEDHN C=CC[C@H](C)N[C@H]1CCn2ccnc21 382221298 409896996 /nfs/dbraw/zinc/89/69/96/409896996.db2.gz AMWUKNAPEZBAGV-UWVGGRQHSA-N 0 3 191.278 1.882 20 30 ADEDHN C=CCOCCN1CCC=C(C)C1 382172733 409897592 /nfs/dbraw/zinc/89/75/92/409897592.db2.gz WYYGOXUBRLXSOV-UHFFFAOYSA-N 0 3 181.279 1.841 20 30 ADEDHN C=CCCCN[C@H]1CCn2ccnc21 382221267 409897918 /nfs/dbraw/zinc/89/79/18/409897918.db2.gz AFBUGIIEWHVDJG-JTQLQIEISA-N 0 3 191.278 1.884 20 30 ADEDHN CCOCC(C)(C)NCC#CCOC 382197498 409898270 /nfs/dbraw/zinc/89/82/70/409898270.db2.gz DEAXGDJPEJGEPE-UHFFFAOYSA-N 0 3 199.294 1.041 20 30 ADEDHN C=CCCN[C@H]1CCn2ccnc21 382283678 409900054 /nfs/dbraw/zinc/90/00/54/409900054.db2.gz PBRNLPVOHSGBRP-VIFPVBQESA-N 0 3 177.251 1.494 20 30 ADEDHN C=CCCN[C@@H]1CCn2ccnc21 382283675 409901287 /nfs/dbraw/zinc/90/12/87/409901287.db2.gz PBRNLPVOHSGBRP-SECBINFHSA-N 0 3 177.251 1.494 20 30 ADEDHN CC#CCN(C)C[C@@H](O)C(C)(C)C 382341792 409902895 /nfs/dbraw/zinc/90/28/95/409902895.db2.gz CKKAGCNIKABBCH-SNVBAGLBSA-N 0 3 183.295 1.349 20 30 ADEDHN C=CCOCCN1CCSCC1 382412423 409902548 /nfs/dbraw/zinc/90/25/48/409902548.db2.gz UWRQKEVWVBDKQI-UHFFFAOYSA-N 0 3 187.308 1.238 20 30 ADEDHN CC#CCN(C)CC(O)(CC)CC 382345765 409902650 /nfs/dbraw/zinc/90/26/50/409902650.db2.gz DYQYXYMFEIIBCD-UHFFFAOYSA-N 0 3 183.295 1.493 20 30 ADEDHN C=CCOCCN(C)CC(=C)C 382403035 409903153 /nfs/dbraw/zinc/90/31/53/409903153.db2.gz QWGLQBIFCXLZJD-UHFFFAOYSA-N 0 3 169.268 1.697 20 30 ADEDHN C=CCC[C@H](O)CN(C)CC#CC 382400446 409903700 /nfs/dbraw/zinc/90/37/00/409903700.db2.gz PSVIFERPKWTGQV-NSHDSACASA-N 0 3 181.279 1.269 20 30 ADEDHN C=C(C)CN[C@H](C(=O)NCC)C(C)C 382340764 409903990 /nfs/dbraw/zinc/90/39/90/409903990.db2.gz ZPGWHYUXYLHELL-JTQLQIEISA-N 0 3 198.310 1.313 20 30 ADEDHN CC#CCN(C)C[C@H](O)C(C)(C)C 382341791 409904444 /nfs/dbraw/zinc/90/44/44/409904444.db2.gz CKKAGCNIKABBCH-JTQLQIEISA-N 0 3 183.295 1.349 20 30 ADEDHN C=CCC[C@@H](O)CN(C)CC#CC 382400445 409904470 /nfs/dbraw/zinc/90/44/70/409904470.db2.gz PSVIFERPKWTGQV-LLVKDONJSA-N 0 3 181.279 1.269 20 30 ADEDHN C=CCOCCN1CC=CCC1 382425536 409908318 /nfs/dbraw/zinc/90/83/18/409908318.db2.gz YBKHDTAJDLFNAZ-UHFFFAOYSA-N 0 3 167.252 1.451 20 30 ADEDHN C=CC(C)(C)CNCc1cc[nH]n1 384903013 409919039 /nfs/dbraw/zinc/91/90/39/409919039.db2.gz BCBGGAKOKZHSTQ-UHFFFAOYSA-N 0 3 179.267 1.712 20 30 ADEDHN C=CC(C)(C)CNCc1ccn(C)n1 384953891 409921797 /nfs/dbraw/zinc/92/17/97/409921797.db2.gz MEHUQAXOGLRALO-UHFFFAOYSA-N 0 3 193.294 1.722 20 30 ADEDHN C=CC(C)(C)CNCc1cnnn1C 385054377 409925003 /nfs/dbraw/zinc/92/50/03/409925003.db2.gz RQSNDGVJFAVXAZ-UHFFFAOYSA-N 0 3 194.282 1.117 20 30 ADEDHN C=CC(C)(C)CNCc1cn(C)nn1 385028597 409925540 /nfs/dbraw/zinc/92/55/40/409925540.db2.gz KALDMALVDFCHMB-UHFFFAOYSA-N 0 3 194.282 1.117 20 30 ADEDHN C=CC(C)(C)CNCc1ccnn1C 385070471 409925855 /nfs/dbraw/zinc/92/58/55/409925855.db2.gz WGPVXGKPBKTKNZ-UHFFFAOYSA-N 0 3 193.294 1.722 20 30 ADEDHN C=CC(C)(C)CNCc1cn(C)cn1 385051447 409926011 /nfs/dbraw/zinc/92/60/11/409926011.db2.gz QWFOWZXRBRNEDX-UHFFFAOYSA-N 0 3 193.294 1.722 20 30 ADEDHN C=CCOCCN1CCC(C)(O)CC1 385856410 409931620 /nfs/dbraw/zinc/93/16/20/409931620.db2.gz VNBOQZVCORRXKG-UHFFFAOYSA-N 0 3 199.294 1.036 20 30 ADEDHN C=C(C)CCNCc1cc[nH]n1 386768097 409938685 /nfs/dbraw/zinc/93/86/85/409938685.db2.gz JVIUJDZFWNGYKR-UHFFFAOYSA-N 0 3 165.240 1.466 20 30 ADEDHN C=C(C)CCNCc1ncc[nH]1 386835012 409940258 /nfs/dbraw/zinc/94/02/58/409940258.db2.gz WPRAOTXINAHNSX-UHFFFAOYSA-N 0 3 165.240 1.466 20 30 ADEDHN C=C(C)CCNCc1cncn1C 386945793 409941171 /nfs/dbraw/zinc/94/11/71/409941171.db2.gz WOAISVNXOSIMMX-UHFFFAOYSA-N 0 3 179.267 1.476 20 30 ADEDHN C=C(C)CCNCc1ccc(CO)o1 386807378 409941326 /nfs/dbraw/zinc/94/13/26/409941326.db2.gz CWTSJFUBZXZRTM-UHFFFAOYSA-N 0 3 195.262 1.828 20 30 ADEDHN C=C(C)CCNCc1cnn(CC)c1 386945203 409941752 /nfs/dbraw/zinc/94/17/52/409941752.db2.gz WLOORCJENNEFMX-UHFFFAOYSA-N 0 3 193.294 1.959 20 30 ADEDHN C=C(C)CCNCc1snnc1C 387493582 409942946 /nfs/dbraw/zinc/94/29/46/409942946.db2.gz WUCNJTZUKPGVMD-UHFFFAOYSA-N 0 3 197.307 1.902 20 30 ADEDHN CC#CCN(C)C(C)(C)COC 388402252 409954789 /nfs/dbraw/zinc/95/47/89/409954789.db2.gz OYKZVPGNXQMNMA-UHFFFAOYSA-N 0 3 169.268 1.367 20 30 ADEDHN C=C(CC)CNCc1cncn1C 388411658 409955799 /nfs/dbraw/zinc/95/57/99/409955799.db2.gz YIBVRHRAXBJRPY-UHFFFAOYSA-N 0 3 179.267 1.476 20 30 ADEDHN C=CCCCN1CCOC[C@@H]1C 388497568 409958561 /nfs/dbraw/zinc/95/85/61/409958561.db2.gz KTVDMCHBVBUNBA-JTQLQIEISA-N 0 3 169.268 1.673 20 30 ADEDHN C=CCCCCCN(C)C(=O)CN 389201368 409966048 /nfs/dbraw/zinc/96/60/48/409966048.db2.gz DMZOONDSBVDUHE-UHFFFAOYSA-N 0 3 184.283 1.150 20 30 ADEDHN C=CCOCCN1CCC(=C)CC1 393471613 409983984 /nfs/dbraw/zinc/98/39/84/409983984.db2.gz NHXVLNXLXXQDOV-UHFFFAOYSA-N 0 3 181.279 1.841 20 30 ADEDHN C=CC[C@@H](CC)NCc1ncnn1C 393836827 409992730 /nfs/dbraw/zinc/99/27/30/409992730.db2.gz CSAARYLAZBWPMN-SECBINFHSA-N 0 3 194.282 1.259 20 30 ADEDHN C=CC[C@H](CC)NCc1ncnn1C 393836828 409994062 /nfs/dbraw/zinc/99/40/62/409994062.db2.gz CSAARYLAZBWPMN-VIFPVBQESA-N 0 3 194.282 1.259 20 30 ADEDHN C=C(CC)CNCc1c(C)cnn1C 394141940 409996861 /nfs/dbraw/zinc/99/68/61/409996861.db2.gz WCIHOEIAHRWPLH-UHFFFAOYSA-N 0 3 193.294 1.784 20 30 ADEDHN C=CC(C)(C)CNCc1ncc[nH]1 395387648 410005094 /nfs/dbraw/zinc/00/50/94/410005094.db2.gz NASWPFNGHDBVTR-UHFFFAOYSA-N 0 3 179.267 1.712 20 30 ADEDHN C=C(C)CCNCc1nccn1CC 395454747 410005573 /nfs/dbraw/zinc/00/55/73/410005573.db2.gz QLCNBULPKMQBCI-UHFFFAOYSA-N 0 3 193.294 1.959 20 30 ADEDHN C=C(C)CCNCc1ccnn1CC 395733402 410008361 /nfs/dbraw/zinc/00/83/61/410008361.db2.gz PCOUCGTYCZGFLP-UHFFFAOYSA-N 0 3 193.294 1.959 20 30 ADEDHN C=CC[C@@H](C)NC(=O)[C@@H](N)C1CCC1 399127360 410023816 /nfs/dbraw/zinc/02/38/16/410023816.db2.gz LFJNHOJGGCMTDB-SCZZXKLOSA-N 0 3 196.294 1.195 20 30 ADEDHN C=CC[C@@H](C)NC(=O)[C@H](N)C1CCC1 399127359 410023510 /nfs/dbraw/zinc/02/35/10/410023510.db2.gz LFJNHOJGGCMTDB-PSASIEDQSA-N 0 3 196.294 1.195 20 30 ADEDHN C=CC[C@H](C)NC(=O)[C@H](N)C1CCC1 399127361 410024094 /nfs/dbraw/zinc/02/40/94/410024094.db2.gz LFJNHOJGGCMTDB-WCBMZHEXSA-N 0 3 196.294 1.195 20 30 ADEDHN C=CC[C@H](C)NC(=O)[C@@H](N)C1CCC1 399127362 410024369 /nfs/dbraw/zinc/02/43/69/410024369.db2.gz LFJNHOJGGCMTDB-WPRPVWTQSA-N 0 3 196.294 1.195 20 30 ADEDHN CC[C@]1(O)CCCN(CCCC#N)C1 602981268 410134069 /nfs/dbraw/zinc/13/40/69/410134069.db2.gz AKKPLGLPAGUJNF-NSHDSACASA-N 0 3 196.294 1.527 20 30 ADEDHN CC[C@@]1(O)CCCN(CCCC#N)C1 602981267 410134335 /nfs/dbraw/zinc/13/43/35/410134335.db2.gz AKKPLGLPAGUJNF-LLVKDONJSA-N 0 3 196.294 1.527 20 30 ADEDHN C=CCCCCN1CCN(CC)CC1 649238101 410177194 /nfs/dbraw/zinc/17/71/94/410177194.db2.gz ZNTTVMPTCSBLNG-UHFFFAOYSA-N 0 3 196.338 1.980 20 30 ADEDHN C=CCCCCN(CC(N)=O)C(C)C 649232279 410178088 /nfs/dbraw/zinc/17/80/88/410178088.db2.gz CIFWSTIWADFFAL-UHFFFAOYSA-N 0 3 198.310 1.538 20 30 ADEDHN C=C(C)CN(CC)C[C@@H]1COCCO1 649239453 410179499 /nfs/dbraw/zinc/17/94/99/410179499.db2.gz SQBXDTRFVZUSOO-LLVKDONJSA-N 0 3 199.294 1.300 20 30 ADEDHN C=CCCCCN(C)CC(=O)NC 649245264 410179724 /nfs/dbraw/zinc/17/97/24/410179724.db2.gz PHPHHOVYBHYGHE-UHFFFAOYSA-N 0 3 184.283 1.021 20 30 ADEDHN C=C(C)CN(CC)C[C@H]1COCCO1 649239454 410179795 /nfs/dbraw/zinc/17/97/95/410179795.db2.gz SQBXDTRFVZUSOO-NSHDSACASA-N 0 3 199.294 1.300 20 30 ADEDHN C=CCN(CC=C)C[C@H](O)CCC 649245259 410179933 /nfs/dbraw/zinc/17/99/33/410179933.db2.gz OFVLCZLRHOUYOA-LLVKDONJSA-N 0 3 183.295 1.821 20 30 ADEDHN C=CCCCCN(C)CC(=O)N(C)C 649240774 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/nfs/dbraw/zinc/97/68/12/573976812.db2.gz HUKUAAXAARFYLT-RNFRBKRXSA-N 0 3 143.255 1.153 20 30 ADEDHN [S-][C@@H]1CC[N@H+]2CCC[C@H]12 123284918 573976817 /nfs/dbraw/zinc/97/68/17/573976817.db2.gz HUKUAAXAARFYLT-RNFRBKRXSA-N 0 3 143.255 1.153 20 30 ADEDHN C#CCN[C@@](C)(C(N)=O)C(C)C 328589101 518291208 /nfs/dbraw/zinc/29/12/08/518291208.db2.gz RPKNVHJLFNSZPF-SECBINFHSA-N 0 3 168.240 1.159 20 30 ADEDHN C#CCN[C@](C)(C(N)=O)C(C)C 328589102 518293572 /nfs/dbraw/zinc/29/35/72/518293572.db2.gz RPKNVHJLFNSZPF-VIFPVBQESA-N 0 3 168.240 1.159 20 30 ADEDHN CCNCc1cc(C#N)cs1 86500149 519985047 /nfs/dbraw/zinc/98/50/47/519985047.db2.gz LXNDNLNKQICVPE-UHFFFAOYSA-N 0 3 166.249 1.729 20 30 ADEDHN C#CCCN1CCN(C2CCC2)CC1 306552208 629658540 /nfs/dbraw/zinc/65/85/40/629658540.db2.gz AWUZLBGLHKOMEE-UHFFFAOYSA-N 0 3 192.306 1.180 20 30 ADEDHN CC[C@H](CC#N)N[C@@H]1CC[C@@H](OC)C1 234007281 629658739 /nfs/dbraw/zinc/65/87/39/629658739.db2.gz UZLOCBFPVKEXJW-GMTAPVOTSA-N 0 3 196.294 1.836 20 30 ADEDHN C=C(Cl)CN[C@@H]1C[C@H](C)O[C@@H]1C 306551726 629659094 /nfs/dbraw/zinc/65/90/94/629659094.db2.gz JZJZVAZDXRBJAR-DJLDLDEBSA-N 0 3 189.686 1.894 20 30 ADEDHN CC[C@H](CC#N)N[C@H]1CC[C@@H](OC)C1 234009606 629659696 /nfs/dbraw/zinc/65/96/96/629659696.db2.gz UZLOCBFPVKEXJW-OUAUKWLOSA-N 0 3 196.294 1.836 20 30 ADEDHN C#C[C@@H](C)N(C)C[C@H]1CCC=CO1 306789099 629679056 /nfs/dbraw/zinc/67/90/56/629679056.db2.gz PGROWKNYFDXLTD-GHMZBOCLSA-N 0 3 179.263 1.633 20 30 ADEDHN C#C[C@@](C)(CC)NCCF 306953747 629685875 /nfs/dbraw/zinc/68/58/75/629685875.db2.gz MVJIHILHDOQKIT-QMMMGPOBSA-N 0 3 143.205 1.347 20 30 ADEDHN CC(C)[C@H](C)NCCC#N 20199674 629687592 /nfs/dbraw/zinc/68/75/92/629687592.db2.gz DSTXLYRBBBULAF-QMMMGPOBSA-N 0 3 140.230 1.534 20 30 ADEDHN CC(C)[C@@H](C)NCCC#N 20199672 629689550 /nfs/dbraw/zinc/68/95/50/629689550.db2.gz DSTXLYRBBBULAF-MRVPVSSYSA-N 0 3 140.230 1.534 20 30 ADEDHN CC[C@H](CC#N)NCCCCCCO 234038728 629700020 /nfs/dbraw/zinc/70/00/20/629700020.db2.gz OVDDJUBMTXMJQP-LLVKDONJSA-N 0 3 198.310 1.821 20 30 ADEDHN C#CCN(CC)[C@H]1CC[C@@H](C#N)C1 307212988 629753950 /nfs/dbraw/zinc/75/39/50/629753950.db2.gz WNAINEIRMAFWLF-MNOVXSKESA-N 0 3 176.263 1.634 20 30 ADEDHN C#CCN(CC)[C@H]1CC[C@H](C#N)C1 307212989 629754793 /nfs/dbraw/zinc/75/47/93/629754793.db2.gz WNAINEIRMAFWLF-QWRGUYRKSA-N 0 3 176.263 1.634 20 30 ADEDHN C#CCN(CC)[C@@H]1CC[C@H](C#N)C1 307212990 629754991 /nfs/dbraw/zinc/75/49/91/629754991.db2.gz WNAINEIRMAFWLF-WDEREUQCSA-N 0 3 176.263 1.634 20 30 ADEDHN C#CCN(CC)[C@@H]1CC[C@@H](C#N)C1 307212987 629756024 /nfs/dbraw/zinc/75/60/24/629756024.db2.gz WNAINEIRMAFWLF-GHMZBOCLSA-N 0 3 176.263 1.634 20 30 ADEDHN C[C@@H]1CC[C@@H]1NCC(C)(C)C#N 307519962 629765954 /nfs/dbraw/zinc/76/59/54/629765954.db2.gz OYAPWPZQJXFDOW-BDAKNGLRSA-N 0 3 166.268 1.924 20 30 ADEDHN c1nncn1N=C1CC2(CC2)C1 307507348 629774501 /nfs/dbraw/zinc/77/45/01/629774501.db2.gz MPJIBNIGSONTFD-UHFFFAOYSA-N 0 3 162.196 1.056 20 30 ADEDHN C#CCN(C)C[C@H](O)CCC(C)C 308137732 629834980 /nfs/dbraw/zinc/83/49/80/629834980.db2.gz GLNBVIVBTFATOM-LLVKDONJSA-N 0 3 183.295 1.349 20 30 ADEDHN C[C@@H](CC#N)NCC1CC(F)(F)C1 308137731 629835632 /nfs/dbraw/zinc/83/56/32/629835632.db2.gz GLLCMBAUJRTEJT-ZETCQYMHSA-N 0 3 188.221 1.923 20 30 ADEDHN C#CCN(C)C[C@@H](O)CCC(C)C 308137733 629836544 /nfs/dbraw/zinc/83/65/44/629836544.db2.gz GLNBVIVBTFATOM-NSHDSACASA-N 0 3 183.295 1.349 20 30 ADEDHN C#CCN1CCN(C)C[C@H]1CC(C)C 933246295 629838037 /nfs/dbraw/zinc/83/80/37/629838037.db2.gz LKMXKSFQBJYPJK-GFCCVEGCSA-N 0 3 194.322 1.282 20 30 ADEDHN C#CCN1CCN(C)C[C@@H]1CC(C)C 933246296 629838077 /nfs/dbraw/zinc/83/80/77/629838077.db2.gz LKMXKSFQBJYPJK-LBPRGKRZSA-N 0 3 194.322 1.282 20 30 ADEDHN C=CCN(Cc1cnc[nH]1)C(C)C 308157612 629839677 /nfs/dbraw/zinc/83/96/77/629839677.db2.gz SFWYNGRNCWUGKY-UHFFFAOYSA-N 0 3 179.267 1.806 20 30 ADEDHN C#C[C@@H](C)N(C)CCOCC1CC1 308150441 629840192 /nfs/dbraw/zinc/84/01/92/629840192.db2.gz OAANINNJKGHKBY-SNVBAGLBSA-N 0 3 181.279 1.367 20 30 ADEDHN C=CCN1CCC(OC(C)=O)CC1 308158033 629841304 /nfs/dbraw/zinc/84/13/04/629841304.db2.gz SRGCVMMMNXGNEV-UHFFFAOYSA-N 0 3 183.251 1.200 20 30 ADEDHN C[C@H](C#N)CN[C@H]1CC[C@@H]1C1CC1 308282797 629854292 /nfs/dbraw/zinc/85/42/92/629854292.db2.gz XRGUKEZMIPWCNA-IEBDPFPHSA-N 0 3 178.279 1.924 20 30 ADEDHN C=CCNC(=O)CN(CC)C(C)C 308355058 629860793 /nfs/dbraw/zinc/86/07/93/629860793.db2.gz KJDNYTFLCAQMOQ-UHFFFAOYSA-N 0 3 184.283 1.019 20 30 ADEDHN C#C[C@H](C)NCc1ccc(C#N)c(C)c1 309148266 629888551 /nfs/dbraw/zinc/88/85/51/629888551.db2.gz VUNKCXBNKAHVQN-NSHDSACASA-N 0 3 198.269 1.978 20 30 ADEDHN N#CCCNC[C@H]1CCSC1 224307299 629892374 /nfs/dbraw/zinc/89/23/74/629892374.db2.gz OSIBSARPBUTZFY-MRVPVSSYSA-N 0 3 170.281 1.243 20 30 ADEDHN CS[C@@H]1CC[C@H](NCCC#N)C1 235136065 629892432 /nfs/dbraw/zinc/89/24/32/629892432.db2.gz QCHMFAWLRIDBQG-DTWKUNHWSA-N 0 3 184.308 1.774 20 30 ADEDHN N#CCCNC[C@@H]1CCSC1 224307252 629892649 /nfs/dbraw/zinc/89/26/49/629892649.db2.gz OSIBSARPBUTZFY-QMMMGPOBSA-N 0 3 170.281 1.243 20 30 ADEDHN C#C[C@@H](C)NCc1ccc(C#N)cc1 229514402 629905838 /nfs/dbraw/zinc/90/58/38/629905838.db2.gz ZSZHFJXDJBGTFW-SNVBAGLBSA-N 0 3 184.242 1.670 20 30 ADEDHN C=CCN1C[C@H](NC(C)=O)C(C)(C)C1 972704107 629913594 /nfs/dbraw/zinc/91/35/94/629913594.db2.gz ZIKYSXWQFRIJJD-JTQLQIEISA-N 0 3 196.294 1.019 20 30 ADEDHN C=CCN1C[C@@H](NC(C)=O)C(C)(C)C1 972704112 629915137 /nfs/dbraw/zinc/91/51/37/629915137.db2.gz ZIKYSXWQFRIJJD-SNVBAGLBSA-N 0 3 196.294 1.019 20 30 ADEDHN C#C[C@H](C)[NH2+]Cc1cc(F)ccc1[O-] 235506733 629928583 /nfs/dbraw/zinc/92/85/83/629928583.db2.gz KQHKPLNWEAQYPM-QMMMGPOBSA-N 0 3 193.221 1.643 20 30 ADEDHN C=CCCN[C@@H](C)c1cc(OC)no1 926684585 629930595 /nfs/dbraw/zinc/93/05/95/629930595.db2.gz GHVNRQIMPJGPFQ-QMMMGPOBSA-N 0 3 196.250 1.910 20 30 ADEDHN C=CCCN[C@H](C)c1cc(OC)no1 926684584 629935790 /nfs/dbraw/zinc/93/57/90/629935790.db2.gz GHVNRQIMPJGPFQ-MRVPVSSYSA-N 0 3 196.250 1.910 20 30 ADEDHN C=C(Cl)CN[C@@H](COC)C1CC1 161731621 629942929 /nfs/dbraw/zinc/94/29/29/629942929.db2.gz QBLZGOPRCRVQIF-VIFPVBQESA-N 0 3 189.686 1.754 20 30 ADEDHN CC#CCN(C)CCC(=O)OC(C)C 590209345 629986216 /nfs/dbraw/zinc/98/62/16/629986216.db2.gz MWCXWFWCJBXNJD-UHFFFAOYSA-N 0 3 197.278 1.283 20 30 ADEDHN C#C[C@H](C)N(C)CCOCC1CC1 308150440 629994455 /nfs/dbraw/zinc/99/44/55/629994455.db2.gz OAANINNJKGHKBY-JTQLQIEISA-N 0 3 181.279 1.367 20 30 ADEDHN C#CCN(CC)CCOC1CCC1 308234257 630002620 /nfs/dbraw/zinc/00/26/20/630002620.db2.gz QFQCJWUETYMDIV-UHFFFAOYSA-N 0 3 181.279 1.511 20 30 ADEDHN C=CC[C@H](C)NC(=O)[C@@H](N)CC1CC1 308449375 630012285 /nfs/dbraw/zinc/01/22/85/630012285.db2.gz BQOXOWFBSZWJPM-WPRPVWTQSA-N 0 3 196.294 1.195 20 30 ADEDHN C[C@H](C#N)CN[C@H](C)C[C@@H]1CCOC1 308639049 630020775 /nfs/dbraw/zinc/02/07/75/630020775.db2.gz DFGNSKDEEPNQLY-MXWKQRLJSA-N 0 3 196.294 1.551 20 30 ADEDHN C=C(Cl)CNC1CC(OCC)C1 162477725 630031347 /nfs/dbraw/zinc/03/13/47/630031347.db2.gz IOAWEEDKGOAAPE-UHFFFAOYSA-N 0 3 189.686 1.896 20 30 ADEDHN C#CCCN1CCO[C@@H]2CCC[C@@H]21 82493973 630039782 /nfs/dbraw/zinc/03/97/82/630039782.db2.gz SDXGBORCBCFCQI-WDEREUQCSA-N 0 3 179.263 1.263 20 30 ADEDHN C#CCCN1C[C@@H](C)OC(C)(C)C1 82493984 630039934 /nfs/dbraw/zinc/03/99/34/630039934.db2.gz JQYZFUJJFFAKMV-SNVBAGLBSA-N 0 3 181.279 1.509 20 30 ADEDHN C[C@@H]1C[C@@H](CCNCCC#N)CCO1 591759433 630043646 /nfs/dbraw/zinc/04/36/46/630043646.db2.gz NSLGSWWKCSIOQK-MNOVXSKESA-N 0 3 196.294 1.695 20 30 ADEDHN C=C(CC)CNCc1cc(C)nn1C 313504654 630045214 /nfs/dbraw/zinc/04/52/14/630045214.db2.gz WOMYFHZNHISDHL-UHFFFAOYSA-N 0 3 193.294 1.784 20 30 ADEDHN C=C(CC)CNCc1c[nH]cn1 313488743 630045271 /nfs/dbraw/zinc/04/52/71/630045271.db2.gz AODKILCTYYIVBE-UHFFFAOYSA-N 0 3 165.240 1.466 20 30 ADEDHN C=C(CC)CNCc1cnc[nH]1 313488743 630045278 /nfs/dbraw/zinc/04/52/78/630045278.db2.gz AODKILCTYYIVBE-UHFFFAOYSA-N 0 3 165.240 1.466 20 30 ADEDHN CC1=CC[C@H](NCCC#N)CC1 335744571 630046360 /nfs/dbraw/zinc/04/63/60/630046360.db2.gz VNGCVSJJUXAQSN-JTQLQIEISA-N 0 3 164.252 1.988 20 30 ADEDHN C#C[C@@H](CC)[NH2+]Cc1ccccc1[O-] 162952726 630053051 /nfs/dbraw/zinc/05/30/51/630053051.db2.gz YKAVLNNHKOROEQ-NSHDSACASA-N 0 3 189.258 1.894 20 30 ADEDHN C=C(C)CNCc1cn(CC)nc1C 893897338 630069228 /nfs/dbraw/zinc/06/92/28/630069228.db2.gz VPHLKSLCXQISNE-UHFFFAOYSA-N 0 3 193.294 1.877 20 30 ADEDHN C=CCNCc1cn(C)nc1C1CC1 893895501 630069240 /nfs/dbraw/zinc/06/92/40/630069240.db2.gz GBGSFXPXDDZUFH-UHFFFAOYSA-N 0 3 191.278 1.573 20 30 ADEDHN C=CCNCc1cnc(F)c(C)c1 893898989 630069999 /nfs/dbraw/zinc/06/99/99/630069999.db2.gz YWTSGLTVQIJAMD-UHFFFAOYSA-N 0 3 180.226 1.805 20 30 ADEDHN C=CCNCc1cn(CC)nc1C 893898685 630070405 /nfs/dbraw/zinc/07/04/05/630070405.db2.gz UDSLARFCFKEPAE-UHFFFAOYSA-N 0 3 179.267 1.487 20 30 ADEDHN C=CCNCc1cnc(F)cc1C 893896957 630070447 /nfs/dbraw/zinc/07/04/47/630070447.db2.gz LDPSGORZFNTGRT-UHFFFAOYSA-N 0 3 180.226 1.805 20 30 ADEDHN C#CCCCNCc1ocnc1C 894312999 630075591 /nfs/dbraw/zinc/07/55/91/630075591.db2.gz QBYJBZHPBHQGEN-UHFFFAOYSA-N 0 3 178.235 1.486 20 30 ADEDHN c1nncn1N=C1CCSCC1 306339600 630100599 /nfs/dbraw/zinc/10/05/99/630100599.db2.gz VRYGOPXGWVZXPN-UHFFFAOYSA-N 0 3 182.252 1.009 20 30 ADEDHN C#CCCN1CC[C@H](C(F)(F)F)C1 306403673 630102261 /nfs/dbraw/zinc/10/22/61/630102261.db2.gz SFLFISDVBUOAHT-QMMMGPOBSA-N 0 3 191.196 1.894 20 30 ADEDHN CC1(C)CC(=Nn2cnnc2)C1 307186294 630154089 /nfs/dbraw/zinc/15/40/89/630154089.db2.gz LZAXNHCBRRJBQW-UHFFFAOYSA-N 0 3 164.212 1.302 20 30 ADEDHN C#CCN(C)[C@@H]1CC[C@H](C#N)C1 307233155 630155955 /nfs/dbraw/zinc/15/59/55/630155955.db2.gz LXVZCOCCOAAODS-VHSXEESVSA-N 0 3 162.236 1.244 20 30 ADEDHN C#CCN(C)[C@H]1CC[C@@H](C#N)C1 307233170 630156240 /nfs/dbraw/zinc/15/62/40/630156240.db2.gz LXVZCOCCOAAODS-ZJUUUORDSA-N 0 3 162.236 1.244 20 30 ADEDHN C[C@@H]1CC[C@@H]1NCC1(C#N)CC1 307266320 630156458 /nfs/dbraw/zinc/15/64/58/630156458.db2.gz DDEUYZWTFFQRAZ-BDAKNGLRSA-N 0 3 164.252 1.678 20 30 ADEDHN N#C[C@@H]1CC[C@H](NCc2c[nH]cn2)C1 307494128 630170321 /nfs/dbraw/zinc/17/03/21/630170321.db2.gz FFYOVVUZDMNIFK-BDAKNGLRSA-N 0 3 190.250 1.192 20 30 ADEDHN N#C[C@@H]1CC[C@H](NCc2cnc[nH]2)C1 307494128 630170323 /nfs/dbraw/zinc/17/03/23/630170323.db2.gz FFYOVVUZDMNIFK-BDAKNGLRSA-N 0 3 190.250 1.192 20 30 ADEDHN C#C[C@H](C)N(C)CCCC#N 307673032 630182881 /nfs/dbraw/zinc/18/28/81/630182881.db2.gz YTDCSTKSMBZQHU-VIFPVBQESA-N 0 3 150.225 1.244 20 30 ADEDHN C#C[C@@H](C)N(C)CCCC#N 307673031 630183178 /nfs/dbraw/zinc/18/31/78/630183178.db2.gz YTDCSTKSMBZQHU-SECBINFHSA-N 0 3 150.225 1.244 20 30 ADEDHN CN(CCC#N)C[Si](C)(C)C 307694402 630185803 /nfs/dbraw/zinc/18/58/03/630185803.db2.gz WLMNUGJHMAIHMY-UHFFFAOYSA-N 0 3 170.332 1.709 20 30 ADEDHN CC[C@H]1CC[C@@H]1NCCC#N 307735783 630186957 /nfs/dbraw/zinc/18/69/57/630186957.db2.gz YPRPMARPGIZWED-IUCAKERBSA-N 0 3 152.241 1.678 20 30 ADEDHN CC[C@@H]1CC[C@H]1NCCC#N 307735784 630187301 /nfs/dbraw/zinc/18/73/01/630187301.db2.gz YPRPMARPGIZWED-RKDXNWHRSA-N 0 3 152.241 1.678 20 30 ADEDHN CC[C@H]1CC[C@H]1NCCC#N 307735782 630188325 /nfs/dbraw/zinc/18/83/25/630188325.db2.gz YPRPMARPGIZWED-DTWKUNHWSA-N 0 3 152.241 1.678 20 30 ADEDHN CC[C@@H]1CC[C@@H]1NCCC#N 307735781 630188894 /nfs/dbraw/zinc/18/88/94/630188894.db2.gz YPRPMARPGIZWED-BDAKNGLRSA-N 0 3 152.241 1.678 20 30 ADEDHN C#CCCN[C@H](C)c1c(C)noc1C 86110316 630288633 /nfs/dbraw/zinc/28/86/33/630288633.db2.gz TWYCQVRORPKZQH-MRVPVSSYSA-N 0 3 192.262 1.965 20 30 ADEDHN C#CCN1CCC[C@H](n2ccnc2)C1 729921043 630385631 /nfs/dbraw/zinc/38/56/31/630385631.db2.gz SZUKNEVGDLRTDV-NSHDSACASA-N 0 3 189.262 1.153 20 30 ADEDHN C=C(C)CN(C)[C@H]1CCCCNC1=O 729850939 630385928 /nfs/dbraw/zinc/38/59/28/630385928.db2.gz WXHHYCPXVMZQDV-JTQLQIEISA-N 0 3 196.294 1.163 20 30 ADEDHN C=C(C)CN(C)[C@@H]1CCCCNC1=O 729850940 630386949 /nfs/dbraw/zinc/38/69/49/630386949.db2.gz WXHHYCPXVMZQDV-SNVBAGLBSA-N 0 3 196.294 1.163 20 30 ADEDHN C#CCN1CCC[C@@H](n2ccnc2)C1 729921042 630387754 /nfs/dbraw/zinc/38/77/54/630387754.db2.gz SZUKNEVGDLRTDV-LLVKDONJSA-N 0 3 189.262 1.153 20 30 ADEDHN C=C(Cl)CNCC1(C)COC1 87197698 630482097 /nfs/dbraw/zinc/48/20/97/630482097.db2.gz CEFWLOFPTWPLHC-UHFFFAOYSA-N 0 3 175.659 1.365 20 30 ADEDHN C#C[C@H](C)NCc1ccc(O)c(F)c1 232423604 630750091 /nfs/dbraw/zinc/75/00/91/630750091.db2.gz OAOIALRJCUZPPT-QMMMGPOBSA-N 0 3 193.221 1.643 20 30 ADEDHN C#C[C@H](CC)[NH2+]Cc1ccccc1[O-] 162952609 630753065 /nfs/dbraw/zinc/75/30/65/630753065.db2.gz YKAVLNNHKOROEQ-LLVKDONJSA-N 0 3 189.258 1.894 20 30 ADEDHN C#CCCCCNCc1cc[nH]n1 165933047 630761869 /nfs/dbraw/zinc/76/18/69/630761869.db2.gz ACSFMMDZOFRYSY-UHFFFAOYSA-N 0 3 177.251 1.303 20 30 ADEDHN C=CCN1CCC[C@H](NC(C)=O)[C@H]1C 992925407 630768555 /nfs/dbraw/zinc/76/85/55/630768555.db2.gz NPBKLNCIWBRVKB-KOLCDFICSA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCN1CCC[C@@H](NC(C)=O)[C@H]1C 992925409 630769311 /nfs/dbraw/zinc/76/93/11/630769311.db2.gz NPBKLNCIWBRVKB-MWLCHTKSSA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCN1CCC[C@@H](NC(C)=O)[C@@H]1C 992925404 630769532 /nfs/dbraw/zinc/76/95/32/630769532.db2.gz NPBKLNCIWBRVKB-GXSJLCMTSA-N 0 3 196.294 1.161 20 30 ADEDHN C=CCN1CCC[C@H](NC(C)=O)[C@@H]1C 992925411 630771113 /nfs/dbraw/zinc/77/11/13/630771113.db2.gz NPBKLNCIWBRVKB-ONGXEEELSA-N 0 3 196.294 1.161 20 30 ADEDHN C=C[C@@H](C)NCc1c[nH]cn1 130450348 630782433 /nfs/dbraw/zinc/78/24/33/630782433.db2.gz UCUFBEZOOLCVCQ-SSDOTTSWSA-N 0 3 151.213 1.074 20 30 ADEDHN C=C[C@@H](C)NCc1cnc[nH]1 130450348 630782437 /nfs/dbraw/zinc/78/24/37/630782437.db2.gz UCUFBEZOOLCVCQ-SSDOTTSWSA-N 0 3 151.213 1.074 20 30 ADEDHN C=C[C@H](C)NCc1c[nH]cn1 130450141 630782682 /nfs/dbraw/zinc/78/26/82/630782682.db2.gz UCUFBEZOOLCVCQ-ZETCQYMHSA-N 0 3 151.213 1.074 20 30 ADEDHN C=C[C@H](C)NCc1cnc[nH]1 130450141 630782684 /nfs/dbraw/zinc/78/26/84/630782684.db2.gz UCUFBEZOOLCVCQ-ZETCQYMHSA-N 0 3 151.213 1.074 20 30 ADEDHN C#CCCCN1CC(O)(C(C)C)C1 163585444 630785216 /nfs/dbraw/zinc/78/52/16/630785216.db2.gz OXRWQKKTKVQXQP-UHFFFAOYSA-N 0 3 181.279 1.103 20 30 ADEDHN C=CCN(Cc1cnn(C)c1)C(C)C 917836030 630798839 /nfs/dbraw/zinc/79/88/39/630798839.db2.gz SGNRLZBTXIDMRJ-UHFFFAOYSA-N 0 3 193.294 1.817 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N(CC)CC 911915979 630811289 /nfs/dbraw/zinc/81/12/89/630811289.db2.gz OEQYADAAJKWSCD-JTQLQIEISA-N 0 3 198.310 1.538 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)NC(C)C 911885848 630811509 /nfs/dbraw/zinc/81/15/09/630811509.db2.gz ZKPYWOQFWGSWAI-SECBINFHSA-N 0 3 184.283 1.195 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N[C@@H](C)CC 911895246 630811790 /nfs/dbraw/zinc/81/17/90/630811790.db2.gz LTGJEKFIGJRHCO-VHSXEESVSA-N 0 3 198.310 1.585 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N1CCCC1 911897135 630811806 /nfs/dbraw/zinc/81/18/06/630811806.db2.gz ZWFNTQKHDXBMST-JTQLQIEISA-N 0 3 196.294 1.292 20 30 ADEDHN C=CCCC[C@H](N)C(=O)NC(C)(C)C 911916319 630812273 /nfs/dbraw/zinc/81/22/73/630812273.db2.gz VJWUUCOPWSPZAE-VIFPVBQESA-N 0 3 198.310 1.585 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N1CCCC1 911897136 630812405 /nfs/dbraw/zinc/81/24/05/630812405.db2.gz ZWFNTQKHDXBMST-SNVBAGLBSA-N 0 3 196.294 1.292 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N[C@@H](C)CC 911895245 630812437 /nfs/dbraw/zinc/81/24/37/630812437.db2.gz LTGJEKFIGJRHCO-UWVGGRQHSA-N 0 3 198.310 1.585 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N(CC)CC 911915980 630812452 /nfs/dbraw/zinc/81/24/52/630812452.db2.gz OEQYADAAJKWSCD-SNVBAGLBSA-N 0 3 198.310 1.538 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N[C@H](C)CC 911895247 630812843 /nfs/dbraw/zinc/81/28/43/630812843.db2.gz LTGJEKFIGJRHCO-ZJUUUORDSA-N 0 3 198.310 1.585 20 30 ADEDHN C=CCCC[C@H](N)C(=O)NCCCC 911917745 630812888 /nfs/dbraw/zinc/81/28/88/630812888.db2.gz OALOAMYMMLEMPA-JTQLQIEISA-N 0 3 198.310 1.586 20 30 ADEDHN C=CCCC[C@H](N)C(=O)NC(C)C 911885850 630813047 /nfs/dbraw/zinc/81/30/47/630813047.db2.gz ZKPYWOQFWGSWAI-VIFPVBQESA-N 0 3 184.283 1.195 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N[C@H](C)CC 911895244 630813232 /nfs/dbraw/zinc/81/32/32/630813232.db2.gz LTGJEKFIGJRHCO-NXEZZACHSA-N 0 3 198.310 1.585 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)NCCCC 911917746 630813320 /nfs/dbraw/zinc/81/33/20/630813320.db2.gz OALOAMYMMLEMPA-SNVBAGLBSA-N 0 3 198.310 1.586 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)NC(C)(C)C 911916318 630813477 /nfs/dbraw/zinc/81/34/77/630813477.db2.gz VJWUUCOPWSPZAE-SECBINFHSA-N 0 3 198.310 1.585 20 30 ADEDHN C#CCN(C)CCc1ccc(F)cc1 919804948 630813646 /nfs/dbraw/zinc/81/36/46/630813646.db2.gz VWPLIFDNINPIRX-UHFFFAOYSA-N 0 3 191.249 1.933 20 30 ADEDHN C=CCCC[C@H](N)C(=O)NCCC 911952461 630814097 /nfs/dbraw/zinc/81/40/97/630814097.db2.gz PWLXSONIWJBRBF-VIFPVBQESA-N 0 3 184.283 1.196 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N(C)C(C)C 911939315 630814913 /nfs/dbraw/zinc/81/49/13/630814913.db2.gz ODZPURXKRYJIFE-SNVBAGLBSA-N 0 3 198.310 1.537 20 30 ADEDHN C=CCCC[C@H](N)C(=O)NCC(C)C 911935751 630815356 /nfs/dbraw/zinc/81/53/56/630815356.db2.gz YTSOWWWVWIVRNP-JTQLQIEISA-N 0 3 198.310 1.442 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)NCCC 911952460 630815418 /nfs/dbraw/zinc/81/54/18/630815418.db2.gz PWLXSONIWJBRBF-SECBINFHSA-N 0 3 184.283 1.196 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N(C)C(C)C 911939314 630815769 /nfs/dbraw/zinc/81/57/69/630815769.db2.gz ODZPURXKRYJIFE-JTQLQIEISA-N 0 3 198.310 1.537 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)NCC(C)C 911935752 630815986 /nfs/dbraw/zinc/81/59/86/630815986.db2.gz YTSOWWWVWIVRNP-SNVBAGLBSA-N 0 3 198.310 1.442 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N(C)C1CC1 912403660 630816964 /nfs/dbraw/zinc/81/69/64/630816964.db2.gz PHCSPNZGMMVBKV-JTQLQIEISA-N 0 3 196.294 1.291 20 30 ADEDHN C=CCCC[C@H](N)C(=O)N(C)CCC 912264256 630817564 /nfs/dbraw/zinc/81/75/64/630817564.db2.gz XLDJODWOBYHWOQ-JTQLQIEISA-N 0 3 198.310 1.538 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N(C)C1CC1 912403661 630817747 /nfs/dbraw/zinc/81/77/47/630817747.db2.gz PHCSPNZGMMVBKV-SNVBAGLBSA-N 0 3 196.294 1.291 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)NCC1CC1 912195356 630817970 /nfs/dbraw/zinc/81/79/70/630817970.db2.gz MYJOUYYEJDDZFW-SNVBAGLBSA-N 0 3 196.294 1.196 20 30 ADEDHN C=CCCC[C@@H](N)C(=O)N(C)CCC 912264257 630818247 /nfs/dbraw/zinc/81/82/47/630818247.db2.gz XLDJODWOBYHWOQ-SNVBAGLBSA-N 0 3 198.310 1.538 20 30 ADEDHN C=CCCC[C@H](N)C(=O)NCC1CC1 912195355 630818538 /nfs/dbraw/zinc/81/85/38/630818538.db2.gz MYJOUYYEJDDZFW-JTQLQIEISA-N 0 3 196.294 1.196 20 30 ADEDHN C=CCNCc1cnn(C2CCC2)c1 921474632 630825267 /nfs/dbraw/zinc/82/52/67/630825267.db2.gz DDAAKZTUEWRGOK-UHFFFAOYSA-N 0 3 191.278 1.884 20 30 ADEDHN C=CCSCCNCc1c[nH]cn1 163891256 630830093 /nfs/dbraw/zinc/83/00/93/630830093.db2.gz ITNCJQWWPHWUII-UHFFFAOYSA-N 0 3 197.307 1.419 20 30 ADEDHN CC[C@@H](CC#N)NCCCCCCO 233869314 630830251 /nfs/dbraw/zinc/83/02/51/630830251.db2.gz OVDDJUBMTXMJQP-NSHDSACASA-N 0 3 198.310 1.821 20 30 ADEDHN COC1CCC(NCCC#N)CC1 164237017 630832260 /nfs/dbraw/zinc/83/22/60/630832260.db2.gz DBHDGIBAVZAIEP-UHFFFAOYSA-N 0 3 182.267 1.447 20 30 ADEDHN C#CCSCCNCc1ccco1 164315376 630833049 /nfs/dbraw/zinc/83/30/49/630833049.db2.gz POKGGUJXRCNAQS-UHFFFAOYSA-N 0 3 195.287 1.736 20 30 ADEDHN N#CCCC[NH2+]Cc1ccccc1[O-] 164246925 630833229 /nfs/dbraw/zinc/83/32/29/630833229.db2.gz SEMAUCWTGJKYDL-UHFFFAOYSA-N 0 3 190.246 1.786 20 30 ADEDHN C#CCCN1C[C@H](C)OC(C)(C)C1 82493985 630843553 /nfs/dbraw/zinc/84/35/53/630843553.db2.gz JQYZFUJJFFAKMV-JTQLQIEISA-N 0 3 181.279 1.509 20 30 ADEDHN C#CCCCCNCc1ccn(C)n1 165939833 630844323 /nfs/dbraw/zinc/84/43/23/630844323.db2.gz GCKNJAPFDNUIGA-UHFFFAOYSA-N 0 3 191.278 1.313 20 30 ADEDHN C#CCCCCNCc1ncc[nH]1 165939527 630844504 /nfs/dbraw/zinc/84/45/04/630844504.db2.gz JUIYKBMPMIJKBD-UHFFFAOYSA-N 0 3 177.251 1.303 20 30 ADEDHN C[C@H](CC#N)NCCCCCCO 224494242 630845640 /nfs/dbraw/zinc/84/56/40/630845640.db2.gz TYRCYOZJDQYJCK-SNVBAGLBSA-N 0 3 184.283 1.431 20 30 ADEDHN C[C@@H](CC#N)NCCCCCCO 224494202 630846121 /nfs/dbraw/zinc/84/61/21/630846121.db2.gz TYRCYOZJDQYJCK-JTQLQIEISA-N 0 3 184.283 1.431 20 30 ADEDHN CC(C)=CCN1CC[C@@](O)(CC#N)C1 592146958 630848475 /nfs/dbraw/zinc/84/84/75/630848475.db2.gz LJMHNVCJEHFJDQ-NSHDSACASA-N 0 3 194.278 1.303 20 30 ADEDHN CC(C)=CCN1CC[C@](O)(CC#N)C1 592146952 630848486 /nfs/dbraw/zinc/84/84/86/630848486.db2.gz LJMHNVCJEHFJDQ-LLVKDONJSA-N 0 3 194.278 1.303 20 30 ADEDHN C=C(C)CNCc1c[nH]cn1 167459246 630849485 /nfs/dbraw/zinc/84/94/85/630849485.db2.gz KHSMSCYJQBSHAH-UHFFFAOYSA-N 0 3 151.213 1.075 20 30 ADEDHN C=C(C)CNCc1cnc[nH]1 167459246 630849492 /nfs/dbraw/zinc/84/94/92/630849492.db2.gz KHSMSCYJQBSHAH-UHFFFAOYSA-N 0 3 151.213 1.075 20 30 ADEDHN C=CCN(CC=C)CCOC1CC1 929259946 630865605 /nfs/dbraw/zinc/86/56/05/630865605.db2.gz SBZGRNMMEHJQKX-UHFFFAOYSA-N 0 3 181.279 1.839 20 30 ADEDHN C#C[C@@H](C)NCc1cccc(C#N)c1 229514428 630866468 /nfs/dbraw/zinc/86/64/68/630866468.db2.gz SKBVFKMXRRWCRX-SNVBAGLBSA-N 0 3 184.242 1.670 20 30 ADEDHN C#C[C@@H](CC)NCc1cccnc1 229510957 630866817 /nfs/dbraw/zinc/86/68/17/630866817.db2.gz IMXCTUOWYQCWEB-NSHDSACASA-N 0 3 174.247 1.583 20 30 ADEDHN C#C[C@@H](CC)NCc1ccc(C)nc1 229529731 630867018 /nfs/dbraw/zinc/86/70/18/630867018.db2.gz UTYORKOBLJFHEI-LBPRGKRZSA-N 0 3 188.274 1.891 20 30 ADEDHN C=CCN1CC[C@H](N(C)C(=O)CC)C1 1032845161 630867208 /nfs/dbraw/zinc/86/72/08/630867208.db2.gz PUAGHNJQMSBJDB-JTQLQIEISA-N 0 3 196.294 1.115 20 30 ADEDHN C#C[C@H](CC)NCc1cccnc1 229510963 630867908 /nfs/dbraw/zinc/86/79/08/630867908.db2.gz IMXCTUOWYQCWEB-LLVKDONJSA-N 0 3 174.247 1.583 20 30 ADEDHN C#C[C@H](C)NCc1ccc(C#N)cc1 229514411 630867976 /nfs/dbraw/zinc/86/79/76/630867976.db2.gz ZSZHFJXDJBGTFW-JTQLQIEISA-N 0 3 184.242 1.670 20 30 ADEDHN C#C[C@H](CC)NCc1ccc(C)nc1 229529740 630868005 /nfs/dbraw/zinc/86/80/05/630868005.db2.gz UTYORKOBLJFHEI-GFCCVEGCSA-N 0 3 188.274 1.891 20 30 ADEDHN C=C(C)CN1CC[C@H](N(C)C(C)=O)C1 1032848063 630868044 /nfs/dbraw/zinc/86/80/44/630868044.db2.gz QFEMTGAYGCKMKW-NSHDSACASA-N 0 3 196.294 1.115 20 30 ADEDHN C=CCN1CC[C@@H](N(C)C(=O)CC)C1 1032845162 630868179 /nfs/dbraw/zinc/86/81/79/630868179.db2.gz PUAGHNJQMSBJDB-SNVBAGLBSA-N 0 3 196.294 1.115 20 30 ADEDHN C#C[C@H](C)NCc1cccc(C#N)c1 229514434 630868609 /nfs/dbraw/zinc/86/86/09/630868609.db2.gz SKBVFKMXRRWCRX-JTQLQIEISA-N 0 3 184.242 1.670 20 30 ADEDHN C=C(C)CN1CC[C@@H](N(C)C(C)=O)C1 1032848061 630869361 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