smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)CN1CCc2ccccc2C1 41391921 537839921 /nfs/dbraw/zinc/83/99/21/537839921.db2.gz KDFTWRIAMYQQLJ-UHFFFAOYSA-N 0 3 187.286 2.621 20 30 AFEDHN C=C(C)CN(C)Cc1cccs1 41392512 537842064 /nfs/dbraw/zinc/84/20/64/537842064.db2.gz YGGRKWVOOSPRQQ-UHFFFAOYSA-N 0 3 181.304 2.756 20 30 AFEDHN C=CCN(C)Cc1cc(C)ccc1C 142205626 537995601 /nfs/dbraw/zinc/99/56/01/537995601.db2.gz ZUCSNJMALXTGCR-UHFFFAOYSA-N 0 3 189.302 2.921 20 30 AFEDHN C=CCN(CC=C)CC=C(C)C 140425043 537996401 /nfs/dbraw/zinc/99/64/01/537996401.db2.gz XPUMBQASSQFRSS-UHFFFAOYSA-N 0 3 165.280 2.627 20 30 AFEDHN C=CCN1CCC=C(c2ccccc2)C1 147738924 538003975 /nfs/dbraw/zinc/00/39/75/538003975.db2.gz VEFCNSXUKVOHQG-UHFFFAOYSA-N 0 3 199.297 2.962 20 30 AFEDHN C=C[C@H](C)N[C@H](C)c1cccs1 157230747 538017013 /nfs/dbraw/zinc/01/70/13/538017013.db2.gz AJMTYLNZJBWXBN-DTWKUNHWSA-N 0 3 181.304 2.973 20 30 AFEDHN C=C[C@@H](C)N[C@@H](C)c1cccs1 157230596 538017276 /nfs/dbraw/zinc/01/72/76/538017276.db2.gz AJMTYLNZJBWXBN-BDAKNGLRSA-N 0 3 181.304 2.973 20 30 AFEDHN C=C[C@@H](C)N[C@@H](C)c1ccco1 157263827 538017452 /nfs/dbraw/zinc/01/74/52/538017452.db2.gz UJEQPRQUIWHZRH-BDAKNGLRSA-N 0 3 165.236 2.505 20 30 AFEDHN C=C[C@H](C)N[C@@H](C)c1ccco1 157263690 538017610 /nfs/dbraw/zinc/01/76/10/538017610.db2.gz UJEQPRQUIWHZRH-IUCAKERBSA-N 0 3 165.236 2.505 20 30 AFEDHN C=C[C@H](C)N[C@@H](C)c1cccs1 157230451 538018176 /nfs/dbraw/zinc/01/81/76/538018176.db2.gz AJMTYLNZJBWXBN-IUCAKERBSA-N 0 3 181.304 2.973 20 30 AFEDHN C=C[C@@H](C)N[C@H](C)c1ccsc1 157286061 538018340 /nfs/dbraw/zinc/01/83/40/538018340.db2.gz LJTFLAPSJNWTIY-RKDXNWHRSA-N 0 3 181.304 2.973 20 30 AFEDHN C=C[C@@H](C)N[C@@H](C)c1ccccc1 157228791 538018664 /nfs/dbraw/zinc/01/86/64/538018664.db2.gz JEHMVOMFQZHUDJ-MNOVXSKESA-N 0 3 175.275 2.912 20 30 AFEDHN C=C[C@H](C)N[C@H](C)c1ccco1 157263972 538018989 /nfs/dbraw/zinc/01/89/89/538018989.db2.gz UJEQPRQUIWHZRH-DTWKUNHWSA-N 0 3 165.236 2.505 20 30 AFEDHN C=C[C@H](C)N[C@H](C)c1ccsc1 157285922 538019010 /nfs/dbraw/zinc/01/90/10/538019010.db2.gz LJTFLAPSJNWTIY-DTWKUNHWSA-N 0 3 181.304 2.973 20 30 AFEDHN C=C[C@@H](C)N[C@@H](C)c1ccsc1 157285790 538019262 /nfs/dbraw/zinc/01/92/62/538019262.db2.gz LJTFLAPSJNWTIY-BDAKNGLRSA-N 0 3 181.304 2.973 20 30 AFEDHN C=C[C@H](C)N[C@@H](C)c1ccccc1 157228628 538019357 /nfs/dbraw/zinc/01/93/57/538019357.db2.gz JEHMVOMFQZHUDJ-QWRGUYRKSA-N 0 3 175.275 2.912 20 30 AFEDHN C=C[C@@H](C)N[C@H](C)c1cccs1 157230898 538019578 /nfs/dbraw/zinc/01/95/78/538019578.db2.gz AJMTYLNZJBWXBN-RKDXNWHRSA-N 0 3 181.304 2.973 20 30 AFEDHN C=C[C@@H](C)N[C@H](C)c1ccccc1 157229094 538020028 /nfs/dbraw/zinc/02/00/28/538020028.db2.gz JEHMVOMFQZHUDJ-GHMZBOCLSA-N 0 3 175.275 2.912 20 30 AFEDHN C=C[C@H](C)N[C@@H](C)c1ccsc1 157285640 538020344 /nfs/dbraw/zinc/02/03/44/538020344.db2.gz LJTFLAPSJNWTIY-IUCAKERBSA-N 0 3 181.304 2.973 20 30 AFEDHN C=C[C@@H](C)N[C@H](C)c1ccco1 157264051 538020505 /nfs/dbraw/zinc/02/05/05/538020505.db2.gz UJEQPRQUIWHZRH-RKDXNWHRSA-N 0 3 165.236 2.505 20 30 AFEDHN C=C[C@H](C)N[C@H](C)c1ccccc1 157228943 538020685 /nfs/dbraw/zinc/02/06/85/538020685.db2.gz JEHMVOMFQZHUDJ-WDEREUQCSA-N 0 3 175.275 2.912 20 30 AFEDHN C=C[C@@H](C)N[C@H](C)c1ccoc1 157301050 538022650 /nfs/dbraw/zinc/02/26/50/538022650.db2.gz OWUQZHSMPGZVDH-RKDXNWHRSA-N 0 3 165.236 2.505 20 30 AFEDHN C=C[C@H](C)N[C@H](C)c1ccoc1 157300896 538023525 /nfs/dbraw/zinc/02/35/25/538023525.db2.gz OWUQZHSMPGZVDH-DTWKUNHWSA-N 0 3 165.236 2.505 20 30 AFEDHN C=C[C@H](C)N[C@@H](C)c1ccoc1 157300609 538024307 /nfs/dbraw/zinc/02/43/07/538024307.db2.gz OWUQZHSMPGZVDH-IUCAKERBSA-N 0 3 165.236 2.505 20 30 AFEDHN C=C[C@@H](C)N[C@@H](C)c1ccoc1 157300760 538024677 /nfs/dbraw/zinc/02/46/77/538024677.db2.gz OWUQZHSMPGZVDH-BDAKNGLRSA-N 0 3 165.236 2.505 20 30 AFEDHN C=C(C)CNCc1ccc(F)cc1C 160304627 538044171 /nfs/dbraw/zinc/04/41/71/538044171.db2.gz BBGDZWNCZFMELJ-UHFFFAOYSA-N 0 3 193.265 2.800 20 30 AFEDHN C=C(C)CNCc1ccc(C)c(F)c1 160302596 538044361 /nfs/dbraw/zinc/04/43/61/538044361.db2.gz HIGADXKBECYSFL-UHFFFAOYSA-N 0 3 193.265 2.800 20 30 AFEDHN C=C(C)CNCc1ccc(F)c(C)c1 160309376 538044412 /nfs/dbraw/zinc/04/44/12/538044412.db2.gz WILIRNWRZUKZCC-UHFFFAOYSA-N 0 3 193.265 2.800 20 30 AFEDHN C=C(C)CNC/C=C/c1ccccc1 160356888 538045485 /nfs/dbraw/zinc/04/54/85/538045485.db2.gz GTNCTEXFPIWTAW-RMKNXTFCSA-N 0 3 187.286 2.866 20 30 AFEDHN C=C[C@H](C)N[C@@H](C)c1cccc(O)c1 162210339 538069341 /nfs/dbraw/zinc/06/93/41/538069341.db2.gz OGXJFGWOIIGZDL-UWVGGRQHSA-N 0 3 191.274 2.617 20 30 AFEDHN C=C[C@H](C)N[C@H](C)c1cccc(O)c1 162210545 538069411 /nfs/dbraw/zinc/06/94/11/538069411.db2.gz OGXJFGWOIIGZDL-VHSXEESVSA-N 0 3 191.274 2.617 20 30 AFEDHN CC#CCN[C@@H](c1ccccc1)C1CC1 162091485 538069643 /nfs/dbraw/zinc/06/96/43/538069643.db2.gz VZTXVOKDCFTOSK-AWEZNQCLSA-N 0 3 199.297 2.751 20 30 AFEDHN C=C[C@@H](C)N[C@@H](C)c1cccc(O)c1 162210445 538069756 /nfs/dbraw/zinc/06/97/56/538069756.db2.gz OGXJFGWOIIGZDL-ZJUUUORDSA-N 0 3 191.274 2.617 20 30 AFEDHN CC#CCN[C@H](c1ccccc1)C1CC1 162091615 538069869 /nfs/dbraw/zinc/06/98/69/538069869.db2.gz VZTXVOKDCFTOSK-CQSZACIVSA-N 0 3 199.297 2.751 20 30 AFEDHN C=C[C@@H](C)N[C@H](C)c1cccc(O)c1 162210634 538070365 /nfs/dbraw/zinc/07/03/65/538070365.db2.gz OGXJFGWOIIGZDL-NXEZZACHSA-N 0 3 191.274 2.617 20 30 AFEDHN C=C[C@@H](C)NCc1cc(F)cc(F)c1 162838230 538076632 /nfs/dbraw/zinc/07/66/32/538076632.db2.gz CSHRCCHSDBJRKP-MRVPVSSYSA-N 0 3 197.228 2.629 20 30 AFEDHN C=C[C@H](C)NCc1cc(F)cc(F)c1 162838108 538079210 /nfs/dbraw/zinc/07/92/10/538079210.db2.gz CSHRCCHSDBJRKP-QMMMGPOBSA-N 0 3 197.228 2.629 20 30 AFEDHN C=C[C@@H](C)NCc1cc(F)ccc1C 163250678 538081305 /nfs/dbraw/zinc/08/13/05/538081305.db2.gz ODVAZWVWBVXABN-SNVBAGLBSA-N 0 3 193.265 2.798 20 30 AFEDHN C=C[C@H](C)NCc1cc(F)ccc1C 163250609 538081315 /nfs/dbraw/zinc/08/13/15/538081315.db2.gz ODVAZWVWBVXABN-JTQLQIEISA-N 0 3 193.265 2.798 20 30 AFEDHN C=CCN(C)C/C=C/c1ccccc1 163506971 538083011 /nfs/dbraw/zinc/08/30/11/538083011.db2.gz SPKLKZCZVOQSIL-JXMROGBWSA-N 0 3 187.286 2.818 20 30 AFEDHN C=C(C)CNCc1cc(F)ccc1C 163818693 538137292 /nfs/dbraw/zinc/13/72/92/538137292.db2.gz SANGHXJHETZQQJ-UHFFFAOYSA-N 0 3 193.265 2.800 20 30 AFEDHN C=CCCN[C@H](C)c1ccoc1 164573677 538142740 /nfs/dbraw/zinc/14/27/40/538142740.db2.gz KHGSYKGDOIDBLJ-SECBINFHSA-N 0 3 165.236 2.506 20 30 AFEDHN C=CCCN[C@@H](C)c1ccoc1 164573578 538143339 /nfs/dbraw/zinc/14/33/39/538143339.db2.gz KHGSYKGDOIDBLJ-VIFPVBQESA-N 0 3 165.236 2.506 20 30 AFEDHN C=CCCN[C@@H](C)c1csc(C)n1 164572224 538143779 /nfs/dbraw/zinc/14/37/79/538143779.db2.gz PLYVJBDPDNHTOL-QMMMGPOBSA-N 0 3 196.319 2.678 20 30 AFEDHN C=CCCN[C@H](C)c1csc(C)n1 164572106 538144292 /nfs/dbraw/zinc/14/42/92/538144292.db2.gz PLYVJBDPDNHTOL-MRVPVSSYSA-N 0 3 196.319 2.678 20 30 AFEDHN C=C[C@@H](C)NCc1cc(C)ccc1F 165866960 538158310 /nfs/dbraw/zinc/15/83/10/538158310.db2.gz RHODITAINJWWRI-SNVBAGLBSA-N 0 3 193.265 2.798 20 30 AFEDHN C=C[C@H](C)NCc1cc(C)ccc1F 165866824 538158464 /nfs/dbraw/zinc/15/84/64/538158464.db2.gz RHODITAINJWWRI-JTQLQIEISA-N 0 3 193.265 2.798 20 30 AFEDHN C=CC[C@@H](C)[C@H](C)NCc1ccco1 166306354 538162146 /nfs/dbraw/zinc/16/21/46/538162146.db2.gz LIIJSPRHUJRIEC-MNOVXSKESA-N 0 3 193.290 2.970 20 30 AFEDHN C=CC[C@H](C)[C@@H](C)NCc1ccco1 166306014 538162836 /nfs/dbraw/zinc/16/28/36/538162836.db2.gz LIIJSPRHUJRIEC-WDEREUQCSA-N 0 3 193.290 2.970 20 30 AFEDHN C=CC[C@H](C)[C@H](C)NCc1ccco1 166306236 538163029 /nfs/dbraw/zinc/16/30/29/538163029.db2.gz LIIJSPRHUJRIEC-QWRGUYRKSA-N 0 3 193.290 2.970 20 30 AFEDHN C=CC[C@@H](C)[C@@H](C)NCc1ccco1 166306117 538163327 /nfs/dbraw/zinc/16/33/27/538163327.db2.gz LIIJSPRHUJRIEC-GHMZBOCLSA-N 0 3 193.290 2.970 20 30 AFEDHN C=C(C)CNCc1ccc(CC)s1 167452445 538171347 /nfs/dbraw/zinc/17/13/47/538171347.db2.gz BDOSENCVDZVAFW-UHFFFAOYSA-N 0 3 195.331 2.976 20 30 AFEDHN C=C(C)CNCc1ccc(CC)o1 167475299 538174116 /nfs/dbraw/zinc/17/41/16/538174116.db2.gz OPWLLXHXUYCMHK-UHFFFAOYSA-N 0 3 179.263 2.508 20 30 AFEDHN C=CCN(CC=C(C)C)C1CC1 379322463 538345117 /nfs/dbraw/zinc/34/51/17/538345117.db2.gz JGYDDTDLDKHBBK-UHFFFAOYSA-N 0 3 165.280 2.603 20 30 AFEDHN C=CCN(C)[C@H](C)Cc1ccsc1 388586395 538433697 /nfs/dbraw/zinc/43/36/97/538433697.db2.gz IKORNTIUXOEHDT-SNVBAGLBSA-N 0 3 195.331 2.797 20 30 AFEDHN C=C(C)CN[C@@H](C)c1cnc(C)s1 388589432 538433989 /nfs/dbraw/zinc/43/39/89/538433989.db2.gz KQVSQLJOYKIMBQ-QMMMGPOBSA-N 0 3 196.319 2.678 20 30 AFEDHN C=CCN(C)Cc1ccc(CC)s1 388600921 538434861 /nfs/dbraw/zinc/43/48/61/538434861.db2.gz RKITXPLIRAYXTO-UHFFFAOYSA-N 0 3 195.331 2.928 20 30 AFEDHN C=C(C)CCN(C)Cc1ccoc1 388848620 538438299 /nfs/dbraw/zinc/43/82/99/538438299.db2.gz ZVRUDTOQIXRUJW-UHFFFAOYSA-N 0 3 179.263 2.678 20 30 AFEDHN C=CCNC1(c2cccc(F)c2)CC1 389198730 538439413 /nfs/dbraw/zinc/43/94/13/538439413.db2.gz CDGRYBFCGXSMEZ-UHFFFAOYSA-N 0 3 191.249 2.590 20 30 AFEDHN C=C(C)CN[C@H](C)c1cnccc1C 389245381 538439616 /nfs/dbraw/zinc/43/96/16/538439616.db2.gz BAQXZIYZFOOFJJ-LLVKDONJSA-N 0 3 190.290 2.617 20 30 AFEDHN C=C(C)CN[C@@H](C)c1cnccc1C 389245383 538439861 /nfs/dbraw/zinc/43/98/61/538439861.db2.gz BAQXZIYZFOOFJJ-NSHDSACASA-N 0 3 190.290 2.617 20 30 AFEDHN C=CCN1CCc2ccccc2[C@H]1C 201307149 541314221 /nfs/dbraw/zinc/31/42/21/541314221.db2.gz RKDSHSPSWLJWMU-LLVKDONJSA-N 0 3 187.286 2.792 20 30 AFEDHN C=CCN1CCc2ccccc2[C@@H]1C 201307184 541314724 /nfs/dbraw/zinc/31/47/24/541314724.db2.gz RKDSHSPSWLJWMU-NSHDSACASA-N 0 3 187.286 2.792 20 30 AFEDHN C=C(CC)CN1CCS[C@H](CC)C1 388354386 541342030 /nfs/dbraw/zinc/34/20/30/541342030.db2.gz PTLDDKWJNOYSAL-LLVKDONJSA-N 0 3 199.363 2.780 20 30 AFEDHN C=C(CC)CN1CCS[C@@H](CC)C1 388354387 541342384 /nfs/dbraw/zinc/34/23/84/541342384.db2.gz PTLDDKWJNOYSAL-NSHDSACASA-N 0 3 199.363 2.780 20 30 AFEDHN CN(CCCC1CC1)CC(C)(C)C#N 405132785 757191923 /nfs/dbraw/zinc/19/19/23/757191923.db2.gz HOJGJAWWZNMELE-UHFFFAOYSA-N 0 3 194.322 2.658 20 30 AFEDHN CCN(CCCC1CC1)C[C@H](C)C#N 406050566 757237651 /nfs/dbraw/zinc/23/76/51/757237651.db2.gz YVAFWNZLAIYIDX-LLVKDONJSA-N 0 3 194.322 2.658 20 30 AFEDHN CCN(CCCC1CC1)C[C@@H](C)C#N 406050567 757239864 /nfs/dbraw/zinc/23/98/64/757239864.db2.gz YVAFWNZLAIYIDX-NSHDSACASA-N 0 3 194.322 2.658 20 30 AFEDHN C=C(Cl)CNC1CC2(CCC2)C1 642866917 757275514 /nfs/dbraw/zinc/27/55/14/757275514.db2.gz LVCJEUHMQQBPCN-UHFFFAOYSA-N 0 3 185.698 2.661 20 30 AFEDHN CC1CC(CN(C)CC(C)(C)C#N)C1 691954508 757367592 /nfs/dbraw/zinc/36/75/92/757367592.db2.gz AJKLVOYUQQDTLS-UHFFFAOYSA-N 0 3 194.322 2.514 20 30 AFEDHN C=C(CC)CNCc1cnc(C)s1 85057767 572641264 /nfs/dbraw/zinc/64/12/64/572641264.db2.gz DRGBHHZQUWOZHV-UHFFFAOYSA-N 0 3 196.319 2.507 20 30 AFEDHN C=C(Cl)CN[C@H]1CC[C@@H]1C1CC1 308093871 572678985 /nfs/dbraw/zinc/67/89/85/572678985.db2.gz WGBOYDXZGFEZNT-ZJUUUORDSA-N 0 3 185.698 2.517 20 30 AFEDHN C#CCN(C)Cc1ccccc1C1CC1 1139882382 757889913 /nfs/dbraw/zinc/88/99/13/757889913.db2.gz JEWAZIMYXSOXRE-UHFFFAOYSA-N 0 3 199.297 2.629 20 30 AFEDHN C=C(Cl)CN[C@@H](C)CCCC 50888542 573218894 /nfs/dbraw/zinc/21/88/94/573218894.db2.gz VMSLYYSPIGIPQF-VIFPVBQESA-N 0 3 175.703 2.907 20 30 AFEDHN CC[C@@H]1CCC[C@H]1NCC(C)(C)C#N 129163684 573242603 /nfs/dbraw/zinc/24/26/03/573242603.db2.gz NLHVUZLAGSFQCK-GHMZBOCLSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@H]1CCC[C@H]1NCC(C)(C)C#N 129163905 573242799 /nfs/dbraw/zinc/24/27/99/573242799.db2.gz NLHVUZLAGSFQCK-WDEREUQCSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@@H]1CCC[C@@H]1NCC(C)(C)C#N 129163272 573245892 /nfs/dbraw/zinc/24/58/92/573245892.db2.gz NLHVUZLAGSFQCK-MNOVXSKESA-N 0 3 194.322 2.704 20 30 AFEDHN C#CCN[C@@H](c1ccccc1C)C1CC1 131950731 573122295 /nfs/dbraw/zinc/12/22/95/573122295.db2.gz IPIXPLMALZOCOT-CQSZACIVSA-N 0 3 199.297 2.669 20 30 AFEDHN C#CCCCCN[C@H](C)c1ccoc1 130742498 573691933 /nfs/dbraw/zinc/69/19/33/573691933.db2.gz RAJRUFVFTZCQNI-LLVKDONJSA-N 0 3 191.274 2.734 20 30 AFEDHN C#CCCCCN[C@@H](C)c1ccco1 130749813 573693485 /nfs/dbraw/zinc/69/34/85/573693485.db2.gz OPWTULWQSWPKAC-NSHDSACASA-N 0 3 191.274 2.734 20 30 AFEDHN C#CCCCCN[C@H](C)c1ccco1 130750005 573695121 /nfs/dbraw/zinc/69/51/21/573695121.db2.gz OPWTULWQSWPKAC-LLVKDONJSA-N 0 3 191.274 2.734 20 30 AFEDHN C#CCN[C@](C)(CC)c1ccccc1 308738052 573783201 /nfs/dbraw/zinc/78/32/01/573783201.db2.gz MTRVDPCDTAPSDN-CYBMUJFWSA-N 0 3 187.286 2.535 20 30 AFEDHN C#CCN[C@@](C)(CC)c1ccccc1 308738053 573786453 /nfs/dbraw/zinc/78/64/53/573786453.db2.gz MTRVDPCDTAPSDN-ZDUSSCGKSA-N 0 3 187.286 2.535 20 30 AFEDHN C=C(Cl)CN[C@@H](C)C1CCCC1 69804573 573864170 /nfs/dbraw/zinc/86/41/70/573864170.db2.gz UWCZVHZKCSWFLZ-VIFPVBQESA-N 0 3 187.714 2.907 20 30 AFEDHN C=C[C@@H](C)NCc1cc(C)oc1C 127737437 573932070 /nfs/dbraw/zinc/93/20/70/573932070.db2.gz PNJMHLOWIQEOSS-MRVPVSSYSA-N 0 3 179.263 2.561 20 30 AFEDHN CC(C)CCN(CCC#N)C(C)C 42530765 573967908 /nfs/dbraw/zinc/96/79/08/573967908.db2.gz YMYQLSNBQJJCDK-UHFFFAOYSA-N 0 3 182.311 2.657 20 30 AFEDHN C=C(Cl)CN[C@H](C)[C@@H](C)CC 42555491 573969814 /nfs/dbraw/zinc/96/98/14/573969814.db2.gz FGCAWKWINLDHAZ-IONNQARKSA-N 0 3 175.703 2.763 20 30 AFEDHN CC[C@@H]1C[C@H]1CN(CC)C[C@@H](C)C#N 723124126 673926293 /nfs/dbraw/zinc/92/62/93/673926293.db2.gz NKZLNBPURBRXPR-TUAOUCFPSA-N 0 3 194.322 2.514 20 30 AFEDHN CCCCCCCN[C@@H](C)CC#N 703763777 673983426 /nfs/dbraw/zinc/98/34/26/673983426.db2.gz VVRHCLINDHGTNQ-NSHDSACASA-N 0 3 182.311 2.849 20 30 AFEDHN CCCCCCCN[C@H](C)CC#N 703763776 673983566 /nfs/dbraw/zinc/98/35/66/673983566.db2.gz VVRHCLINDHGTNQ-LLVKDONJSA-N 0 3 182.311 2.849 20 30 AFEDHN C#CCN1CCC(C2CCCC2)CC1 708832623 673992413 /nfs/dbraw/zinc/99/24/13/673992413.db2.gz PSNXSTLXAOCQRK-UHFFFAOYSA-N 0 3 191.318 2.522 20 30 AFEDHN CC[C@@H]1C[C@H]1CN(C)CC(C)(C)C#N 930570249 674053693 /nfs/dbraw/zinc/05/36/93/674053693.db2.gz VMROKSVUCLMALJ-MNOVXSKESA-N 0 3 194.322 2.514 20 30 AFEDHN CC(C)CN(CCC#N)C[C@H]1C[C@H]1C 722873498 674079363 /nfs/dbraw/zinc/07/93/63/674079363.db2.gz KDARRMIUWMEGCT-VXGBXAGGSA-N 0 3 194.322 2.514 20 30 AFEDHN CC(C)CN(CCC#N)C[C@@H]1C[C@H]1C 722873495 674079476 /nfs/dbraw/zinc/07/94/76/674079476.db2.gz KDARRMIUWMEGCT-NEPJUHHUSA-N 0 3 194.322 2.514 20 30 AFEDHN CC(C)CN(CCC#N)C[C@H]1C[C@@H]1C 722873496 674079874 /nfs/dbraw/zinc/07/98/74/674079874.db2.gz KDARRMIUWMEGCT-NWDGAFQWSA-N 0 3 194.322 2.514 20 30 AFEDHN CC(C)CN(CCC#N)C[C@@H]1C[C@@H]1C 722873497 674080072 /nfs/dbraw/zinc/08/00/72/674080072.db2.gz KDARRMIUWMEGCT-RYUDHWBXSA-N 0 3 194.322 2.514 20 30 AFEDHN C[C@H]1C[C@H](N[C@H](C)CC#N)CC[C@H]1C 221394798 1169355025 /nfs/dbraw/zinc/35/50/25/1169355025.db2.gz JPVLSLTXKNIBCW-WRWGMCAJSA-N 0 3 194.322 2.703 20 30 AFEDHN C[C@H]1CC[C@@H](N[C@H](C)CC#N)C[C@H]1C 251748508 1169430741 /nfs/dbraw/zinc/43/07/41/1169430741.db2.gz JPVLSLTXKNIBCW-IRCOFANPSA-N 0 3 194.322 2.703 20 30 AFEDHN C[C@H]1CC[C@@H](N[C@H](C)CC#N)C[C@@H]1C 251748511 1169430845 /nfs/dbraw/zinc/43/08/45/1169430845.db2.gz JPVLSLTXKNIBCW-NNYUYHANSA-N 0 3 194.322 2.703 20 30 AFEDHN CC[C@@H]1CCC[C@H](N[C@H](C)CC#N)C1 251727472 1169431429 /nfs/dbraw/zinc/43/14/29/1169431429.db2.gz KGHRVFHMADHNRQ-UTUOFQBUSA-N 0 3 194.322 2.847 20 30 AFEDHN C[C@H](CC#N)N[C@@H]1CC[C@@H](C)[C@H](C)C1 251748506 1169431645 /nfs/dbraw/zinc/43/16/45/1169431645.db2.gz JPVLSLTXKNIBCW-DDHJBXDOSA-N 0 3 194.322 2.703 20 30 AFEDHN CC[C@@H]1CCC[C@@H](N[C@H](C)CC#N)C1 251727470 1169431751 /nfs/dbraw/zinc/43/17/51/1169431751.db2.gz KGHRVFHMADHNRQ-IJLUTSLNSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@H](C)[C@@H](C)N1CCC[C@H](C#N)C1 306356587 1169473591 /nfs/dbraw/zinc/47/35/91/1169473591.db2.gz SZIHSGWTBJVXJN-QJPTWQEYSA-N 0 3 194.322 2.657 20 30 AFEDHN CC[C@H](C)[C@H](C)N1CCC[C@H](C#N)C1 306356595 1169473757 /nfs/dbraw/zinc/47/37/57/1169473757.db2.gz SZIHSGWTBJVXJN-SDDRHHMPSA-N 0 3 194.322 2.657 20 30 AFEDHN CC[C@H](C)[C@@H](C)N1CCC[C@@H](C#N)C1 306356611 1169473795 /nfs/dbraw/zinc/47/37/95/1169473795.db2.gz SZIHSGWTBJVXJN-TUAOUCFPSA-N 0 3 194.322 2.657 20 30 AFEDHN CC[C@H](C)[C@H](C)N1CCC[C@@H](C#N)C1 306356604 1169475162 /nfs/dbraw/zinc/47/51/62/1169475162.db2.gz SZIHSGWTBJVXJN-SRVKXCTJSA-N 0 3 194.322 2.657 20 30 AFEDHN CC[C@H](C)[C@H](C)N(C)C[C@H](C)C#N 379354745 1169572389 /nfs/dbraw/zinc/57/23/89/1169572389.db2.gz JIRFYIFNOAWXKO-VWYCJHECSA-N 0 3 182.311 2.512 20 30 AFEDHN CC[C@H](C)[C@@H](C)N(C)C[C@H](C)C#N 379354744 1169573036 /nfs/dbraw/zinc/57/30/36/1169573036.db2.gz JIRFYIFNOAWXKO-OUAUKWLOSA-N 0 3 182.311 2.512 20 30 AFEDHN CC[C@H](C)[C@@H](C)N(C)C[C@@H](C)C#N 379354743 1169573927 /nfs/dbraw/zinc/57/39/27/1169573927.db2.gz JIRFYIFNOAWXKO-GARJFASQSA-N 0 3 182.311 2.512 20 30 AFEDHN CC[C@H](C)[C@H](C)N(C)C[C@@H](C)C#N 379354742 1169573946 /nfs/dbraw/zinc/57/39/46/1169573946.db2.gz JIRFYIFNOAWXKO-DCAQKATOSA-N 0 3 182.311 2.512 20 30 AFEDHN CC[C@@H](C)[C@H](C)N(CC)CCC#N 388780700 1169632928 /nfs/dbraw/zinc/63/29/28/1169632928.db2.gz JLLPIGRXDNGIAA-MNOVXSKESA-N 0 3 182.311 2.657 20 30 AFEDHN CC[C@@H](C)[C@@H](C)N(CC)CCC#N 388780695 1169633190 /nfs/dbraw/zinc/63/31/90/1169633190.db2.gz JLLPIGRXDNGIAA-GHMZBOCLSA-N 0 3 182.311 2.657 20 30 AFEDHN CC[C@H](C)[C@@H](C)N(CC)CCC#N 388780713 1169633876 /nfs/dbraw/zinc/63/38/76/1169633876.db2.gz JLLPIGRXDNGIAA-WDEREUQCSA-N 0 3 182.311 2.657 20 30 AFEDHN CC[C@H](C)[C@H](C)N(CC)CCC#N 388780706 1169634257 /nfs/dbraw/zinc/63/42/57/1169634257.db2.gz JLLPIGRXDNGIAA-QWRGUYRKSA-N 0 3 182.311 2.657 20 30 AFEDHN C=C(C)CCN[C@H](C)c1ccoc1 308343001 566300075 /nfs/dbraw/zinc/30/00/75/566300075.db2.gz SFFPOOWYMIXTIG-SNVBAGLBSA-N 0 3 179.263 2.896 20 30 AFEDHN C=C(C)CCN[C@@H](C)c1ccoc1 308343000 566300110 /nfs/dbraw/zinc/30/01/10/566300110.db2.gz SFFPOOWYMIXTIG-JTQLQIEISA-N 0 3 179.263 2.896 20 30 AFEDHN C=C(Cl)CN(CC)C(C)(C)C 1330601761 1170281820 /nfs/dbraw/zinc/28/18/20/1170281820.db2.gz PXMZTWTVNPHDDU-UHFFFAOYSA-N 0 3 175.703 2.859 20 30 AFEDHN C=CCC[C@H](NCC)c1ccco1 70594954 571676161 /nfs/dbraw/zinc/67/61/61/571676161.db2.gz NSJXYYODFVEQBE-JTQLQIEISA-N 0 3 179.263 2.896 20 30 AFEDHN C=CCC[C@@H](NCC)c1ccco1 70594955 571677041 /nfs/dbraw/zinc/67/70/41/571677041.db2.gz NSJXYYODFVEQBE-SNVBAGLBSA-N 0 3 179.263 2.896 20 30 AFEDHN C[C@@H](NCC(C)(C)C#N)C(C)(C)C 393406028 571731156 /nfs/dbraw/zinc/73/11/56/571731156.db2.gz RYHXMVWTDLUWMO-SECBINFHSA-N 0 3 182.311 2.560 20 30 AFEDHN C[C@H](NCC(C)(C)C#N)C(C)(C)C 393406029 571733131 /nfs/dbraw/zinc/73/31/31/571733131.db2.gz RYHXMVWTDLUWMO-VIFPVBQESA-N 0 3 182.311 2.560 20 30 AFEDHN C[C@@H]1C[C@@H](NCCC#N)CC(C)(C)C1 20199947 571867967 /nfs/dbraw/zinc/86/79/67/571867967.db2.gz FEIUTGMKYCZVLK-GHMZBOCLSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H]1C[C@H](NCCC#N)CC(C)(C)C1 20199952 571868050 /nfs/dbraw/zinc/86/80/50/571868050.db2.gz FEIUTGMKYCZVLK-QWRGUYRKSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H]1C[C@H](NCCC#N)CC(C)(C)C1 20199950 571868292 /nfs/dbraw/zinc/86/82/92/571868292.db2.gz FEIUTGMKYCZVLK-MNOVXSKESA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H]1C[C@@H](NCCC#N)CC(C)(C)C1 20199948 571868480 /nfs/dbraw/zinc/86/84/80/571868480.db2.gz FEIUTGMKYCZVLK-WDEREUQCSA-N 0 3 194.322 2.704 20 30 AFEDHN C=C(Cl)CN[C@@H](C)CC1CC1 69664769 572129130 /nfs/dbraw/zinc/12/91/30/572129130.db2.gz QZNGMHYKNRYRDD-QMMMGPOBSA-N 0 3 173.687 2.517 20 30 AFEDHN C=C(Cl)CN[C@H](C)C1CCCC1 69804575 572145629 /nfs/dbraw/zinc/14/56/29/572145629.db2.gz UWCZVHZKCSWFLZ-SECBINFHSA-N 0 3 187.714 2.907 20 30 AFEDHN CC[C@@H]1CCC[C@@H](N[C@@H](C)CC#N)C1 82847669 572152441 /nfs/dbraw/zinc/15/24/41/572152441.db2.gz KGHRVFHMADHNRQ-QJPTWQEYSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@@H]1CCC[C@H](N[C@@H](C)CC#N)C1 82847667 572154112 /nfs/dbraw/zinc/15/41/12/572154112.db2.gz KGHRVFHMADHNRQ-TUAOUCFPSA-N 0 3 194.322 2.847 20 30 AFEDHN C#CCCN[C@@H](C)c1cc(C)oc1C 70073181 572177633 /nfs/dbraw/zinc/17/76/33/572177633.db2.gz ZSHBRTKCKYARSG-JTQLQIEISA-N 0 3 191.274 2.570 20 30 AFEDHN C#CCCN[C@H](C)c1cc(C)oc1C 70073180 572179462 /nfs/dbraw/zinc/17/94/62/572179462.db2.gz ZSHBRTKCKYARSG-SNVBAGLBSA-N 0 3 191.274 2.570 20 30 AFEDHN C=C(C)CCN[C@@H](C)c1ccco1 168060500 572216065 /nfs/dbraw/zinc/21/60/65/572216065.db2.gz NDDDDZQMKZXTEA-JTQLQIEISA-N 0 3 179.263 2.896 20 30 AFEDHN C=C(C)CCN[C@H](C)c1ccco1 168060615 572221674 /nfs/dbraw/zinc/22/16/74/572221674.db2.gz NDDDDZQMKZXTEA-SNVBAGLBSA-N 0 3 179.263 2.896 20 30 AFEDHN C=C(Cl)CN(CCC)CC1CC1 307975006 572326585 /nfs/dbraw/zinc/32/65/85/572326585.db2.gz KCIHJCTYGJVTEB-UHFFFAOYSA-N 0 3 187.714 2.861 20 30 AFEDHN C#CCN1CCC[C@H]1c1cccs1 307063082 572329083 /nfs/dbraw/zinc/32/90/83/572329083.db2.gz PJXNRTWSXWYHBT-JTQLQIEISA-N 0 3 191.299 2.518 20 30 AFEDHN C=C(Cl)CN1CCC[C@H]1C1CC1 307225266 572398108 /nfs/dbraw/zinc/39/81/08/572398108.db2.gz UGJMUOAWHLGIQP-JTQLQIEISA-N 0 3 185.698 2.613 20 30 AFEDHN C=C(Cl)CN1C[C@H]2CC=CC[C@H]2C1 307214372 572416530 /nfs/dbraw/zinc/41/65/30/572416530.db2.gz ZRYPGUVNIPNBNA-PHIMTYICSA-N 0 3 197.709 2.637 20 30 AFEDHN CC(C)CN(CCC#N)CC1CCC1 83838965 572436396 /nfs/dbraw/zinc/43/63/96/572436396.db2.gz BOXPKSXTPGIBKE-UHFFFAOYSA-N 0 3 194.322 2.658 20 30 AFEDHN CC(C)CN(CCC#N)CCC1CC1 83926680 572454690 /nfs/dbraw/zinc/45/46/90/572454690.db2.gz HRDDMPVRBGABJZ-UHFFFAOYSA-N 0 3 194.322 2.658 20 30 AFEDHN C=C(Cl)CN1CCC[C@@H](C2CC2)C1 307319635 572460165 /nfs/dbraw/zinc/46/01/65/572460165.db2.gz TVWYDXBMMFUIPM-LLVKDONJSA-N 0 3 199.725 2.861 20 30 AFEDHN C=C(Cl)CN1C[C@@H](C)C[C@@H](C)C1 306270609 572570417 /nfs/dbraw/zinc/57/04/17/572570417.db2.gz UREQPKDJWTUDQH-DTORHVGOSA-N 0 3 187.714 2.717 20 30 AFEDHN C#CCCN1CC=C(C(C)(C)C)CC1 306254447 572574554 /nfs/dbraw/zinc/57/45/54/572574554.db2.gz OAWDTZAVCJTGIJ-UHFFFAOYSA-N 0 3 191.318 2.688 20 30 AFEDHN C=C(Cl)CN[C@H]1CCC[C@H]2C[C@H]21 306219187 572575947 /nfs/dbraw/zinc/57/59/47/572575947.db2.gz GGCKINVDBZJYIE-AEJSXWLSSA-N 0 3 185.698 2.517 20 30 AFEDHN C=C(Cl)CN1C[C@H](C)C[C@@H](C)C1 306270611 572579910 /nfs/dbraw/zinc/57/99/10/572579910.db2.gz UREQPKDJWTUDQH-RKDXNWHRSA-N 0 3 187.714 2.717 20 30 AFEDHN C=C(Cl)CN1C[C@@H](C)C[C@H](C)C1 306270610 572581032 /nfs/dbraw/zinc/58/10/32/572581032.db2.gz UREQPKDJWTUDQH-IUCAKERBSA-N 0 3 187.714 2.717 20 30 AFEDHN C#C[C@H](C)N(C)Cc1ccc(C)s1 306284033 572583158 /nfs/dbraw/zinc/58/31/58/572583158.db2.gz IZUZNOHIHWGGPP-VIFPVBQESA-N 0 3 193.315 2.510 20 30 AFEDHN C=C(Cl)CN1CC[C@H](C)[C@@H](C)C1 306362646 572616687 /nfs/dbraw/zinc/61/66/87/572616687.db2.gz UJEWGBJKBIHATM-IUCAKERBSA-N 0 3 187.714 2.717 20 30 AFEDHN C=C(Cl)CN(C)[C@H](C)C(C)C 307622970 572619138 /nfs/dbraw/zinc/61/91/38/572619138.db2.gz DDIPQJJCBQMXLQ-SECBINFHSA-N 0 3 175.703 2.715 20 30 AFEDHN C=C(Cl)CN1[C@@H](C)CC[C@@H]1C 306458947 572629091 /nfs/dbraw/zinc/62/90/91/572629091.db2.gz GAHLKNILUPAKIZ-IUCAKERBSA-N 0 3 173.687 2.612 20 30 AFEDHN C=C(Cl)CN1CCC[C@H](C)[C@H]1C 306401502 572629515 /nfs/dbraw/zinc/62/95/15/572629515.db2.gz PPJDDMRHMYDXRY-WCBMZHEXSA-N 0 3 187.714 2.859 20 30 AFEDHN C=C(Cl)CN1CCC[C@@H]1CC 306412457 572629796 /nfs/dbraw/zinc/62/97/96/572629796.db2.gz LOOYJMKNZWXOPQ-VIFPVBQESA-N 0 3 173.687 2.613 20 30 AFEDHN C=C(Cl)CN1CCC[C@@H](C)[C@@H]1C 306401494 572631578 /nfs/dbraw/zinc/63/15/78/572631578.db2.gz PPJDDMRHMYDXRY-SCZZXKLOSA-N 0 3 187.714 2.859 20 30 AFEDHN C=C(Cl)CN1CCC[C@H](C)[C@@H]1C 306401509 572633106 /nfs/dbraw/zinc/63/31/06/572633106.db2.gz PPJDDMRHMYDXRY-WPRPVWTQSA-N 0 3 187.714 2.859 20 30 AFEDHN C=C(Cl)CN1CCC[C@@H](C)[C@H]1C 306401488 572634535 /nfs/dbraw/zinc/63/45/35/572634535.db2.gz PPJDDMRHMYDXRY-PSASIEDQSA-N 0 3 187.714 2.859 20 30 AFEDHN C=C(Cl)CN1[C@H](C)CC[C@H]1C 306458951 572634698 /nfs/dbraw/zinc/63/46/98/572634698.db2.gz GAHLKNILUPAKIZ-RKDXNWHRSA-N 0 3 173.687 2.612 20 30 AFEDHN C=C(Cl)CN1CCC[C@H]1CC 306412456 572637885 /nfs/dbraw/zinc/63/78/85/572637885.db2.gz LOOYJMKNZWXOPQ-SECBINFHSA-N 0 3 173.687 2.613 20 30 AFEDHN C=C(Cl)CN1[C@@H](C)CC[C@H]1C 306458944 572641441 /nfs/dbraw/zinc/64/14/41/572641441.db2.gz GAHLKNILUPAKIZ-DTORHVGOSA-N 0 3 173.687 2.612 20 30 AFEDHN C#C[C@@H](C)N(C)Cc1sccc1C 306538995 572672808 /nfs/dbraw/zinc/67/28/08/572672808.db2.gz PMGKRAPUQYGTHN-SNVBAGLBSA-N 0 3 193.315 2.510 20 30 AFEDHN C=C(Cl)CN(C)C(C)(C)CC 307644008 572675869 /nfs/dbraw/zinc/67/58/69/572675869.db2.gz RKSWMQZKSJBZTO-UHFFFAOYSA-N 0 3 175.703 2.859 20 30 AFEDHN 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/nfs/dbraw/zinc/12/03/83/491120383.db2.gz XHQMWWXDPPWOQG-UHFFFAOYSA-N 0 3 192.306 2.770 20 30 AFEDHN C=C(C)C[NH2+][C@H](C)c1ccccc1[O-] 160207147 697660511 /nfs/dbraw/zinc/66/05/11/697660511.db2.gz UQTUDQUTBJJNIK-SNVBAGLBSA-N 0 3 191.274 2.619 20 30 AFEDHN C=C[C@H](C)[NH2+][C@H](C)c1ccccc1[O-] 162199438 697667621 /nfs/dbraw/zinc/66/76/21/697667621.db2.gz NVBGPDVNQFMWFX-VHSXEESVSA-N 0 3 191.274 2.617 20 30 AFEDHN C=CCC[NH2+][C@@H](C)c1ccccc1[O-] 162198237 697667769 /nfs/dbraw/zinc/66/77/69/697667769.db2.gz RLFGHZMUZYPDQG-JTQLQIEISA-N 0 3 191.274 2.619 20 30 AFEDHN C=C[C@@H](C)[NH2+][C@H](C)c1ccccc1[O-] 162199571 697667808 /nfs/dbraw/zinc/66/78/08/697667808.db2.gz NVBGPDVNQFMWFX-NXEZZACHSA-N 0 3 191.274 2.617 20 30 AFEDHN C=C[C@H](C)[NH2+][C@@H](C)c1ccccc1[O-] 162199226 697667867 /nfs/dbraw/zinc/66/78/67/697667867.db2.gz NVBGPDVNQFMWFX-UWVGGRQHSA-N 0 3 191.274 2.617 20 30 AFEDHN C=CCC[NH2+][C@H](C)c1ccccc1[O-] 162198370 697667873 /nfs/dbraw/zinc/66/78/73/697667873.db2.gz RLFGHZMUZYPDQG-SNVBAGLBSA-N 0 3 191.274 2.619 20 30 AFEDHN C=C[C@@H](C)[NH2+][C@@H](C)c1ccccc1[O-] 162199329 697668004 /nfs/dbraw/zinc/66/80/04/697668004.db2.gz NVBGPDVNQFMWFX-ZJUUUORDSA-N 0 3 191.274 2.617 20 30 AFEDHN C#C[C@@H](C)NCc1coc2ccccc12 166355354 697671944 /nfs/dbraw/zinc/67/19/44/697671944.db2.gz HEAFRBDNBJXFTQ-SNVBAGLBSA-N 0 3 199.253 2.544 20 30 AFEDHN C#C[C@@H](C)NCc1ccc(C2CC2)cc1 166388633 697672047 /nfs/dbraw/zinc/67/20/47/697672047.db2.gz WIJZSDTUIHMAJK-LLVKDONJSA-N 0 3 199.297 2.675 20 30 AFEDHN C#C[C@H](C)NCc1coc2ccccc12 166355253 697672502 /nfs/dbraw/zinc/67/25/02/697672502.db2.gz HEAFRBDNBJXFTQ-JTQLQIEISA-N 0 3 199.253 2.544 20 30 AFEDHN C#C[C@@H](C)NCc1ccccc1C1CC1 166409931 697672779 /nfs/dbraw/zinc/67/27/79/697672779.db2.gz RVZQLTVFPAMANU-LLVKDONJSA-N 0 3 199.297 2.675 20 30 AFEDHN C#CCN[C@@H](C)c1cccc(C)c1C 166410495 697672803 /nfs/dbraw/zinc/67/28/03/697672803.db2.gz KABCDDHQBYKTEX-LBPRGKRZSA-N 0 3 187.286 2.587 20 30 AFEDHN C#C[C@H](C)NCc1ccccc1C1CC1 166409827 697672813 /nfs/dbraw/zinc/67/28/13/697672813.db2.gz RVZQLTVFPAMANU-NSHDSACASA-N 0 3 199.297 2.675 20 30 AFEDHN C#CCN[C@H](C)c1cccc(C)c1C 166410369 697672833 /nfs/dbraw/zinc/67/28/33/697672833.db2.gz KABCDDHQBYKTEX-GFCCVEGCSA-N 0 3 187.286 2.587 20 30 AFEDHN N#CCCN[C@H]1CCCC12CCCC2 307292352 697740456 /nfs/dbraw/zinc/74/04/56/697740456.db2.gz BNOBTVFUBLFGLL-NSHDSACASA-N 0 3 192.306 2.603 20 30 AFEDHN N#CCCN[C@@H]1CCCC12CCCC2 307292341 697740559 /nfs/dbraw/zinc/74/05/59/697740559.db2.gz BNOBTVFUBLFGLL-LLVKDONJSA-N 0 3 192.306 2.603 20 30 AFEDHN C=C(Cl)CN1CCC[C@H](C2CC2)C1 307319772 697742225 /nfs/dbraw/zinc/74/22/25/697742225.db2.gz TVWYDXBMMFUIPM-NSHDSACASA-N 0 3 199.725 2.861 20 30 AFEDHN CCC(CC)(CC)CNCCC#N 308210315 697760422 /nfs/dbraw/zinc/76/04/22/697760422.db2.gz GBLCSOFFMMGITB-UHFFFAOYSA-N 0 3 182.311 2.706 20 30 AFEDHN C=C(Cl)CN(CC(C)C)C1CC1 379318321 697811832 /nfs/dbraw/zinc/81/18/32/697811832.db2.gz KLLQOAHWKQFUST-UHFFFAOYSA-N 0 3 187.714 2.859 20 30 AFEDHN C=CC1CCN(C/C=C\Cl)CC1 379327664 697820924 /nfs/dbraw/zinc/82/09/24/697820924.db2.gz LUBHTNMIZCYINI-UTCJRWHESA-N 0 3 185.698 2.637 20 30 AFEDHN C=CCCCCCCNCCC#N 379348721 697833286 /nfs/dbraw/zinc/83/32/86/697833286.db2.gz LSMBMYQJHRGBKA-UHFFFAOYSA-N 0 3 180.295 2.626 20 30 AFEDHN CC(C)=CCC[C@H](C)NCCC#N 379391158 697866667 /nfs/dbraw/zinc/86/66/67/697866667.db2.gz OZNMLEDMEFFXQG-NSHDSACASA-N 0 3 180.295 2.625 20 30 AFEDHN CC(C)=CCC[C@@H](C)NCCC#N 379391157 697866796 /nfs/dbraw/zinc/86/67/96/697866796.db2.gz OZNMLEDMEFFXQG-LLVKDONJSA-N 0 3 180.295 2.625 20 30 AFEDHN CC(C)C[C@@H](C)C[C@H](C)NCCC#N 379572514 697900192 /nfs/dbraw/zinc/90/01/92/697900192.db2.gz GUUTWYWPVMBKDW-NEPJUHHUSA-N 0 3 196.338 2.950 20 30 AFEDHN CC(C)C[C@H](C)C[C@@H](C)NCCC#N 379572515 697900227 /nfs/dbraw/zinc/90/02/27/697900227.db2.gz GUUTWYWPVMBKDW-NWDGAFQWSA-N 0 3 196.338 2.950 20 30 AFEDHN CC(C)C[C@@H](C)C[C@@H](C)NCCC#N 379572517 697900380 /nfs/dbraw/zinc/90/03/80/697900380.db2.gz GUUTWYWPVMBKDW-VXGBXAGGSA-N 0 3 196.338 2.950 20 30 AFEDHN CC(C)C[C@H](C)C[C@H](C)NCCC#N 379572516 697900479 /nfs/dbraw/zinc/90/04/79/697900479.db2.gz GUUTWYWPVMBKDW-RYUDHWBXSA-N 0 3 196.338 2.950 20 30 AFEDHN CCC1(C)CCC(NCCC#N)CC1 379610691 697904723 /nfs/dbraw/zinc/90/47/23/697904723.db2.gz TWCMVLGTTLUQRI-UHFFFAOYSA-N 0 3 194.322 2.849 20 30 AFEDHN CCCCC[C@H](C)NCC1(C#N)CC1 379614673 697905165 /nfs/dbraw/zinc/90/51/65/697905165.db2.gz XWKUPGZYZVWMLX-NSHDSACASA-N 0 3 194.322 2.849 20 30 AFEDHN CCCCC[C@@H](C)NCC1(C#N)CC1 379614672 697905523 /nfs/dbraw/zinc/90/55/23/697905523.db2.gz XWKUPGZYZVWMLX-LLVKDONJSA-N 0 3 194.322 2.849 20 30 AFEDHN N#CCCNCCC1CCCCCC1 379625858 697905947 /nfs/dbraw/zinc/90/59/47/697905947.db2.gz JVXVHAMOSPNHES-UHFFFAOYSA-N 0 3 194.322 2.850 20 30 AFEDHN C=CCNCc1nccc2ccccc12 380090398 697910524 /nfs/dbraw/zinc/91/05/24/697910524.db2.gz ISBDKJNGZQHYAB-UHFFFAOYSA-N 0 3 198.269 2.510 20 30 AFEDHN CC1(C)CCC(CNCCC#N)CC1 381635972 697913565 /nfs/dbraw/zinc/91/35/65/697913565.db2.gz BPBJSJASJOYNAJ-UHFFFAOYSA-N 0 3 194.322 2.706 20 30 AFEDHN C#CCN[C@@H](C)c1cccc(C2CC2)c1 382422668 697923851 /nfs/dbraw/zinc/92/38/51/697923851.db2.gz XIRTWNRCNNEMJE-NSHDSACASA-N 0 3 199.297 2.848 20 30 AFEDHN C#CCN[C@H](C)c1cccc(C2CC2)c1 382422663 697924076 /nfs/dbraw/zinc/92/40/76/697924076.db2.gz XIRTWNRCNNEMJE-LLVKDONJSA-N 0 3 199.297 2.848 20 30 AFEDHN C#C[C@@](C)(CC)NCc1ccsc1 384156049 697928043 /nfs/dbraw/zinc/92/80/43/697928043.db2.gz IIQSZZXJWMSIOP-NSHDSACASA-N 0 3 193.315 2.640 20 30 AFEDHN C#C[C@](C)(CC)NCc1ccsc1 384156048 697928089 /nfs/dbraw/zinc/92/80/89/697928089.db2.gz IIQSZZXJWMSIOP-LLVKDONJSA-N 0 3 193.315 2.640 20 30 AFEDHN C[C@H](C#N)CN[C@@H](C)CC(C)(C)C 384985985 697932696 /nfs/dbraw/zinc/93/26/96/697932696.db2.gz UUGWLULULMYVRR-ZJUUUORDSA-N 0 3 182.311 2.560 20 30 AFEDHN C[C@@H](CC(C)(C)C)NC[C@@H](C)C#N 384985982 697932799 /nfs/dbraw/zinc/93/27/99/697932799.db2.gz UUGWLULULMYVRR-UWVGGRQHSA-N 0 3 182.311 2.560 20 30 AFEDHN C[C@@H](C#N)CN[C@H](C)CC(C)(C)C 384985983 697932878 /nfs/dbraw/zinc/93/28/78/697932878.db2.gz UUGWLULULMYVRR-VHSXEESVSA-N 0 3 182.311 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@H](C)CC(C)(C)C 384985981 697932972 /nfs/dbraw/zinc/93/29/72/697932972.db2.gz UUGWLULULMYVRR-NXEZZACHSA-N 0 3 182.311 2.560 20 30 AFEDHN C#C[C@H](CC)NCc1ccsc1C 388118973 697942524 /nfs/dbraw/zinc/94/25/24/697942524.db2.gz KXRGTQCINPUNTA-LLVKDONJSA-N 0 3 193.315 2.558 20 30 AFEDHN C#C[C@@H](CC)NCc1ccsc1C 388118974 697942830 /nfs/dbraw/zinc/94/28/30/697942830.db2.gz KXRGTQCINPUNTA-NSHDSACASA-N 0 3 193.315 2.558 20 30 AFEDHN C=C(Cl)CN(CC)CCCC 388128410 697943120 /nfs/dbraw/zinc/94/31/20/697943120.db2.gz RLNNMXPHBWLUDY-UHFFFAOYSA-N 0 3 175.703 2.861 20 30 AFEDHN C=C(Cl)CN(CC)CC(C)C 388159847 697944418 /nfs/dbraw/zinc/94/44/18/697944418.db2.gz UEECXBMYRWTOBT-UHFFFAOYSA-N 0 3 175.703 2.717 20 30 AFEDHN C=C(Cl)CN(CC)CCC1CC1 388401946 697961081 /nfs/dbraw/zinc/96/10/81/697961081.db2.gz OTPRHLTUZBAUMH-UHFFFAOYSA-N 0 3 187.714 2.861 20 30 AFEDHN C=CCC[C@H](CCC)NCCC#N 388627660 697982269 /nfs/dbraw/zinc/98/22/69/697982269.db2.gz JPKDLKHJBBBQDI-NSHDSACASA-N 0 3 180.295 2.625 20 30 AFEDHN C=CCC[C@@H](CCC)NCCC#N 388627646 697982354 /nfs/dbraw/zinc/98/23/54/697982354.db2.gz JPKDLKHJBBBQDI-LLVKDONJSA-N 0 3 180.295 2.625 20 30 AFEDHN CCCC[C@H](C)[C@@H](C)NCCC#N 388699409 697988429 /nfs/dbraw/zinc/98/84/29/697988429.db2.gz MTEBWWNUURBAKT-WDEREUQCSA-N 0 3 182.311 2.704 20 30 AFEDHN CCCC[C@H](C)[C@H](C)NCCC#N 388699407 697988592 /nfs/dbraw/zinc/98/85/92/697988592.db2.gz MTEBWWNUURBAKT-QWRGUYRKSA-N 0 3 182.311 2.704 20 30 AFEDHN CCCC[C@@H](C)[C@H](C)NCCC#N 388699406 697988732 /nfs/dbraw/zinc/98/87/32/697988732.db2.gz MTEBWWNUURBAKT-MNOVXSKESA-N 0 3 182.311 2.704 20 30 AFEDHN CCCC[C@@H](C)[C@@H](C)NCCC#N 388699404 697988770 /nfs/dbraw/zinc/98/87/70/697988770.db2.gz MTEBWWNUURBAKT-GHMZBOCLSA-N 0 3 182.311 2.704 20 30 AFEDHN CC[C@H]1CCC[C@H](CNCCC#N)C1 389230336 698005431 /nfs/dbraw/zinc/00/54/31/698005431.db2.gz AXGVKDZODFLWBN-RYUDHWBXSA-N 0 3 194.322 2.706 20 30 AFEDHN CC[C@@H]1CCC[C@H](CNCCC#N)C1 389230333 698005493 /nfs/dbraw/zinc/00/54/93/698005493.db2.gz AXGVKDZODFLWBN-NEPJUHHUSA-N 0 3 194.322 2.706 20 30 AFEDHN CC[C@H]1CCC[C@@H](CNCCC#N)C1 389230335 698005690 /nfs/dbraw/zinc/00/56/90/698005690.db2.gz AXGVKDZODFLWBN-NWDGAFQWSA-N 0 3 194.322 2.706 20 30 AFEDHN CC[C@@H]1CCC[C@@H](CNCCC#N)C1 389230338 698005782 /nfs/dbraw/zinc/00/57/82/698005782.db2.gz AXGVKDZODFLWBN-VXGBXAGGSA-N 0 3 194.322 2.706 20 30 AFEDHN C=C(Cl)CN(CC1CC1)C(C)C 393355668 698017587 /nfs/dbraw/zinc/01/75/87/698017587.db2.gz QYRZEUVWEAVOPH-UHFFFAOYSA-N 0 3 187.714 2.859 20 30 AFEDHN C#CCN(CC)Cc1sccc1C 393706850 698022694 /nfs/dbraw/zinc/02/26/94/698022694.db2.gz WQXUCCCPCOHXBJ-UHFFFAOYSA-N 0 3 193.315 2.512 20 30 AFEDHN N#CC1(CN2CCCCCCC2)CC1 606265294 698049019 /nfs/dbraw/zinc/04/90/19/698049019.db2.gz LDKYXJKROQYNOS-UHFFFAOYSA-N 0 3 192.306 2.556 20 30 AFEDHN CC[C@@H]1C[C@H]1CN(CC)C[C@H](C)C#N 723124127 698073239 /nfs/dbraw/zinc/07/32/39/698073239.db2.gz NKZLNBPURBRXPR-UTUOFQBUSA-N 0 3 194.322 2.514 20 30 AFEDHN C=CCCCC[C@H](C)NCCC#N 824301726 698108499 /nfs/dbraw/zinc/10/84/99/698108499.db2.gz CPRSPBBZTRQCPH-NSHDSACASA-N 0 3 180.295 2.625 20 30 AFEDHN C=CCCCC[C@@H](C)NCCC#N 824301719 698108513 /nfs/dbraw/zinc/10/85/13/698108513.db2.gz CPRSPBBZTRQCPH-LLVKDONJSA-N 0 3 180.295 2.625 20 30 AFEDHN C[C@@H]1CCCC[C@H]1[C@@H](C)NCCC#N 824302220 698108520 /nfs/dbraw/zinc/10/85/20/698108520.db2.gz RXTUMPBPMMLXJQ-IJLUTSLNSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H]1CCCC[C@@H]1[C@@H](C)NCCC#N 824302221 698108545 /nfs/dbraw/zinc/10/85/45/698108545.db2.gz RXTUMPBPMMLXJQ-UTUOFQBUSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](NCCC#N)[C@H]1CCCC[C@H]1C 824302222 698108566 /nfs/dbraw/zinc/10/85/66/698108566.db2.gz RXTUMPBPMMLXJQ-WOPDTQHZSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](NCCC#N)[C@@H]1CCCC[C@H]1C 824302219 698108608 /nfs/dbraw/zinc/10/86/08/698108608.db2.gz RXTUMPBPMMLXJQ-GRYCIOLGSA-N 0 3 194.322 2.704 20 30 AFEDHN C=CCCN1CCc2sccc2C1 306271758 133427003 /nfs/dbraw/zinc/42/70/03/133427003.db2.gz WEWLJQPFTITLRU-UHFFFAOYSA-N 0 3 193.315 2.682 20 30 AFEDHN C=CCN1CC[C@@H]1c1ccccc1 306506521 133428773 /nfs/dbraw/zinc/42/87/73/133428773.db2.gz VTRFFNJCSZRTNV-GFCCVEGCSA-N 0 3 173.259 2.619 20 30 AFEDHN CC(C)(C#N)CN[C@@H]1CCC(C)(C)C1 126419496 136413774 /nfs/dbraw/zinc/41/37/74/136413774.db2.gz RNXCZUIDKOCEJL-SNVBAGLBSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@H](CC#N)N[C@@H]1CCCC[C@@H]1C 36987471 343157366 /nfs/dbraw/zinc/15/73/66/343157366.db2.gz DOYMCTRTUONTEF-QJPTWQEYSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@@H](CC#N)NC1CCC(C)CC1 36987410 343157374 /nfs/dbraw/zinc/15/73/74/343157374.db2.gz CANDRAQWHHTPMK-CXQJBGSLSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@H](CC#N)N[C@H]1CCC[C@H](C)C1 37255000 343164434 /nfs/dbraw/zinc/16/44/34/343164434.db2.gz PKRRNVGIRMIIOE-TUAOUCFPSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@@H](CC#N)NCCCC(C)C 38093802 343184628 /nfs/dbraw/zinc/18/46/28/343184628.db2.gz LAFBGTLUFIKAKF-NSHDSACASA-N 0 3 182.311 2.704 20 30 AFEDHN N#CCCN(C1CCCCC1)C1CC1 42250624 343239170 /nfs/dbraw/zinc/23/91/70/343239170.db2.gz RRSNHRDQSXDMEE-UHFFFAOYSA-N 0 3 192.306 2.697 20 30 AFEDHN CC[C@H](N[C@H](CC)CC#N)C(C)C 42588629 343247879 /nfs/dbraw/zinc/24/78/79/343247879.db2.gz LTTKVWMKBYUWIC-MNOVXSKESA-N 0 3 182.311 2.703 20 30 AFEDHN CC[C@H]1CCCCN1CC1(C#N)CC1 49806967 343276956 /nfs/dbraw/zinc/27/69/56/343276956.db2.gz VZOVOEKVLIMXQG-NSHDSACASA-N 0 3 192.306 2.555 20 30 AFEDHN C[C@H](CC#N)NCCC1=CCCCC1 51756365 343293295 /nfs/dbraw/zinc/29/32/95/343293295.db2.gz ZWHPSNVFBVTKII-LLVKDONJSA-N 0 3 192.306 2.769 20 30 AFEDHN CC[C@H](CC#N)N[C@@H](C)C1CCCC1 54183934 343319957 /nfs/dbraw/zinc/31/99/57/343319957.db2.gz MGUHRVVRAWRCIW-CMPLNLGQSA-N 0 3 194.322 2.847 20 30 AFEDHN C#CCN1CCC2(CCCCC2)CC1 61559759 343357455 /nfs/dbraw/zinc/35/74/55/343357455.db2.gz NQDRCEFRGFQGCP-UHFFFAOYSA-N 0 3 191.318 2.666 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CCCC(C)(C)C1 70629046 343508707 /nfs/dbraw/zinc/50/87/07/343508707.db2.gz 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/nfs/dbraw/zinc/02/34/21/166023421.db2.gz DDNNIFFBRFIXRM-ZDUSSCGKSA-N 0 3 187.286 2.751 20 30 AFEDHN C#CCN[C@@H](C)c1cc(C)sc1C 20084754 166025127 /nfs/dbraw/zinc/02/51/27/166025127.db2.gz VZNSTHDHSKTLEK-VIFPVBQESA-N 0 3 193.315 2.649 20 30 AFEDHN C#CCN[C@@H](CC)c1ccc(C)cc1 19875596 166025497 /nfs/dbraw/zinc/02/54/97/166025497.db2.gz GQXSJRYBRZWKID-ZDUSSCGKSA-N 0 3 187.286 2.669 20 30 AFEDHN C#CCN[C@H](c1ccccc1)C(C)C 35046594 166026062 /nfs/dbraw/zinc/02/60/62/166026062.db2.gz JNIPIOMPPLNSLP-ZDUSSCGKSA-N 0 3 187.286 2.607 20 30 AFEDHN C#CCN[C@H](CC)c1ccc(C)cc1 19875594 166026741 /nfs/dbraw/zinc/02/67/41/166026741.db2.gz GQXSJRYBRZWKID-CYBMUJFWSA-N 0 3 187.286 2.669 20 30 AFEDHN C#CCN[C@H](CCC)c1ccccc1 19875703 166026748 /nfs/dbraw/zinc/02/67/48/166026748.db2.gz DDNNIFFBRFIXRM-CYBMUJFWSA-N 0 3 187.286 2.751 20 30 AFEDHN C#CCN[C@H](C)c1cc(C)sc1C 20084752 166027230 /nfs/dbraw/zinc/02/72/30/166027230.db2.gz VZNSTHDHSKTLEK-SECBINFHSA-N 0 3 193.315 2.649 20 30 AFEDHN C#CCN[C@@H](c1ccccc1)C(C)C 35046595 166027708 /nfs/dbraw/zinc/02/77/08/166027708.db2.gz JNIPIOMPPLNSLP-CYBMUJFWSA-N 0 3 187.286 2.607 20 30 AFEDHN C=C(C)CNCc1ccc(F)c(F)c1 51753546 166122060 /nfs/dbraw/zinc/12/20/60/166122060.db2.gz VOVIJQBBMAJGNY-UHFFFAOYSA-N 0 3 197.228 2.631 20 30 AFEDHN C=C(C)CNCc1ccc(C)s1 51753648 166122703 /nfs/dbraw/zinc/12/27/03/166122703.db2.gz YHECNDPQSWQWEV-UHFFFAOYSA-N 0 3 181.304 2.722 20 30 AFEDHN C=C(C)CN[C@H](C)c1ccsc1 61362713 166123079 /nfs/dbraw/zinc/12/30/79/166123079.db2.gz PSSYMIGGYGPHKO-SECBINFHSA-N 0 3 181.304 2.975 20 30 AFEDHN C=C(C)CNCc1ccc(CC)cc1 96033390 166123369 /nfs/dbraw/zinc/12/33/69/166123369.db2.gz DLNSEDLJUOPAEO-UHFFFAOYSA-N 0 3 189.302 2.915 20 30 AFEDHN C=C(C)CNCc1ccc(C)cc1 41582218 166123576 /nfs/dbraw/zinc/12/35/76/166123576.db2.gz OCZNHBLRCODLFN-UHFFFAOYSA-N 0 3 175.275 2.661 20 30 AFEDHN C=C(C)CN[C@@H](C)c1ccsc1 61362712 166123597 /nfs/dbraw/zinc/12/35/97/166123597.db2.gz PSSYMIGGYGPHKO-VIFPVBQESA-N 0 3 181.304 2.975 20 30 AFEDHN C=C(Cl)CNC[C@@H]1CC=CCC1 45630264 166135299 /nfs/dbraw/zinc/13/52/99/166135299.db2.gz OKFZEIVFUOAIMO-SNVBAGLBSA-N 0 3 185.698 2.685 20 30 AFEDHN C=C(Cl)CNC[C@H]1CC=CCC1 45630262 166135311 /nfs/dbraw/zinc/13/53/11/166135311.db2.gz OKFZEIVFUOAIMO-JTQLQIEISA-N 0 3 185.698 2.685 20 30 AFEDHN C=C(Cl)CNC(CC)CC 37488755 166135388 /nfs/dbraw/zinc/13/53/88/166135388.db2.gz MIHFCSVQEWYRRL-UHFFFAOYSA-N 0 3 161.676 2.517 20 30 AFEDHN C=C(Cl)CN[C@@H]1CCC[C@H](C)C1 37681262 166135450 /nfs/dbraw/zinc/13/54/50/166135450.db2.gz YMDSSXFOBNTAJM-WCBMZHEXSA-N 0 3 187.714 2.907 20 30 AFEDHN C=C(Cl)CNC1CCCCC1 37488690 166135852 /nfs/dbraw/zinc/13/58/52/166135852.db2.gz PUJQRADHDRAMDJ-UHFFFAOYSA-N 0 3 173.687 2.661 20 30 AFEDHN C=C(Cl)CN[C@H]1CCC[C@H](C)C1 37681258 166136623 /nfs/dbraw/zinc/13/66/23/166136623.db2.gz YMDSSXFOBNTAJM-WPRPVWTQSA-N 0 3 187.714 2.907 20 30 AFEDHN C=C(Cl)CNC1CCC(C)CC1 37488838 166136757 /nfs/dbraw/zinc/13/67/57/166136757.db2.gz GIZVCLUYISFUDN-UHFFFAOYSA-N 0 3 187.714 2.907 20 30 AFEDHN C=C(Cl)CNC(C1CC1)C1CC1 49234954 166136998 /nfs/dbraw/zinc/13/69/98/166136998.db2.gz YXJBPMGEYWFGSE-UHFFFAOYSA-N 0 3 185.698 2.517 20 30 AFEDHN C=C(Cl)CNCC1CCCCC1 37488716 166137005 /nfs/dbraw/zinc/13/70/05/166137005.db2.gz FLCBQLOVPXMBQC-UHFFFAOYSA-N 0 3 187.714 2.909 20 30 AFEDHN C=C(Cl)CN[C@H]1CCC[C@@H](C)C1 37681256 166137349 /nfs/dbraw/zinc/13/73/49/166137349.db2.gz YMDSSXFOBNTAJM-SCZZXKLOSA-N 0 3 187.714 2.907 20 30 AFEDHN C=C(Cl)CN[C@@H]1CCC[C@@H](C)C1 37681260 166137637 /nfs/dbraw/zinc/13/76/37/166137637.db2.gz YMDSSXFOBNTAJM-PSASIEDQSA-N 0 3 187.714 2.907 20 30 AFEDHN C=C1CCN(Cc2cccs2)CC1 306326932 166146515 /nfs/dbraw/zinc/14/65/15/166146515.db2.gz MIEFAJYFVMXDFB-UHFFFAOYSA-N 0 3 193.315 2.900 20 30 AFEDHN C=CCC[C@H](C)NCc1ccccn1 96034252 166169341 /nfs/dbraw/zinc/16/93/41/166169341.db2.gz QUYZGMYLWIVUPK-NSHDSACASA-N 0 3 190.290 2.526 20 30 AFEDHN C=CCC[C@@H](C)NCc1ccco1 96034263 166169945 /nfs/dbraw/zinc/16/99/45/166169945.db2.gz LRPZMCTVFGYLGQ-SNVBAGLBSA-N 0 3 179.263 2.724 20 30 AFEDHN C=CCC[C@@H](C)NCc1ccccn1 96034253 166170732 /nfs/dbraw/zinc/17/07/32/166170732.db2.gz QUYZGMYLWIVUPK-LLVKDONJSA-N 0 3 190.290 2.526 20 30 AFEDHN C=CCC[C@H](C)NCc1ccco1 96034262 166170796 /nfs/dbraw/zinc/17/07/96/166170796.db2.gz LRPZMCTVFGYLGQ-JTQLQIEISA-N 0 3 179.263 2.724 20 30 AFEDHN C=CCN[C@@H](C)c1ccc(C)cc1 19875791 166189781 /nfs/dbraw/zinc/18/97/81/166189781.db2.gz QVXDQXHTZPMGPX-NSHDSACASA-N 0 3 175.275 2.832 20 30 AFEDHN C=CCN[C@@H](C)c1ccc(C)s1 19876025 166189868 /nfs/dbraw/zinc/18/98/68/166189868.db2.gz YJRFMCMHBNXGFC-VIFPVBQESA-N 0 3 181.304 2.893 20 30 AFEDHN C=CCN[C@@H](c1cccs1)C1CC1 51100048 166190032 /nfs/dbraw/zinc/19/00/32/166190032.db2.gz QMJXBVISXIOXOV-LLVKDONJSA-N 0 3 193.315 2.975 20 30 AFEDHN C=CCN[C@@H](C)c1ccccc1C 19875911 166190392 /nfs/dbraw/zinc/19/03/92/166190392.db2.gz NYIKGNNCMUFNGK-NSHDSACASA-N 0 3 175.275 2.832 20 30 AFEDHN C=CCN[C@@H](C)c1ccsc1 50337333 166190442 /nfs/dbraw/zinc/19/04/42/166190442.db2.gz VYKWNMCPSMBDJW-QMMMGPOBSA-N 0 3 167.277 2.585 20 30 AFEDHN C=CCN[C@@H](C)c1cccc(OC)c1 19875856 166190562 /nfs/dbraw/zinc/19/05/62/166190562.db2.gz USPXWEIMDKPHRQ-JTQLQIEISA-N 0 3 191.274 2.532 20 30 AFEDHN C=CCN[C@@H](C)c1ccc(F)c(F)c1 19875933 166190721 /nfs/dbraw/zinc/19/07/21/166190721.db2.gz TVSIFZDVFIFFLM-QMMMGPOBSA-N 0 3 197.228 2.801 20 30 AFEDHN C=CCN[C@@H](C)c1cc(C)oc1C 26516002 166190927 /nfs/dbraw/zinc/19/09/27/166190927.db2.gz SILXXZMJRMLAJS-VIFPVBQESA-N 0 3 179.263 2.733 20 30 AFEDHN C=CCN[C@@H](C)c1ccc(OC)cc1 19875852 166191148 /nfs/dbraw/zinc/19/11/48/166191148.db2.gz OYQCKGKVYUWEOW-JTQLQIEISA-N 0 3 191.274 2.532 20 30 AFEDHN C=CCN[C@H](C)c1cc(C)oc1C 26516000 166191702 /nfs/dbraw/zinc/19/17/02/166191702.db2.gz SILXXZMJRMLAJS-SECBINFHSA-N 0 3 179.263 2.733 20 30 AFEDHN C=CCN[C@H](C)c1ccc(F)c(F)c1 19875932 166192511 /nfs/dbraw/zinc/19/25/11/166192511.db2.gz TVSIFZDVFIFFLM-MRVPVSSYSA-N 0 3 197.228 2.801 20 30 AFEDHN C=CCN[C@H](C)c1ccc(C)cc1 19875790 166192669 /nfs/dbraw/zinc/19/26/69/166192669.db2.gz QVXDQXHTZPMGPX-LLVKDONJSA-N 0 3 175.275 2.832 20 30 AFEDHN C=CCN[C@H](C)c1ccc(C)s1 19876024 166192743 /nfs/dbraw/zinc/19/27/43/166192743.db2.gz YJRFMCMHBNXGFC-SECBINFHSA-N 0 3 181.304 2.893 20 30 AFEDHN C=CCN[C@H](c1cccs1)C1CC1 51100049 166193018 /nfs/dbraw/zinc/19/30/18/166193018.db2.gz QMJXBVISXIOXOV-NSHDSACASA-N 0 3 193.315 2.975 20 30 AFEDHN C=CCN[C@H](C)c1ccc(OC)cc1 19875851 166193086 /nfs/dbraw/zinc/19/30/86/166193086.db2.gz OYQCKGKVYUWEOW-SNVBAGLBSA-N 0 3 191.274 2.532 20 30 AFEDHN C=CCN[C@H](C)c1ccsc1 50337336 166193099 /nfs/dbraw/zinc/19/30/99/166193099.db2.gz VYKWNMCPSMBDJW-MRVPVSSYSA-N 0 3 167.277 2.585 20 30 AFEDHN C=CCN[C@H](C)c1ccccc1C 19875910 166193321 /nfs/dbraw/zinc/19/33/21/166193321.db2.gz NYIKGNNCMUFNGK-LLVKDONJSA-N 0 3 175.275 2.832 20 30 AFEDHN C=CCN[C@H](C)c1cccc(OC)c1 19875855 166193341 /nfs/dbraw/zinc/19/33/41/166193341.db2.gz USPXWEIMDKPHRQ-SNVBAGLBSA-N 0 3 191.274 2.532 20 30 AFEDHN C=CC[C@@H](N)c1ccc(F)cc1F 62774294 166200430 /nfs/dbraw/zinc/20/04/30/166200430.db2.gz GAWLFFBCGLMUCI-SNVBAGLBSA-N 0 3 183.201 2.541 20 30 AFEDHN C=CC[C@H](N)c1ccc(F)cc1F 62774293 166203527 /nfs/dbraw/zinc/20/35/27/166203527.db2.gz GAWLFFBCGLMUCI-JTQLQIEISA-N 0 3 183.201 2.541 20 30 AFEDHN CC(C)(C#N)CNC1CCCCCC1 164689677 166340265 /nfs/dbraw/zinc/34/02/65/166340265.db2.gz FAJQLLZBXYYJNC-UHFFFAOYSA-N 0 3 194.322 2.849 20 30 AFEDHN CCCCC[C@H](C)NC[C@H](C)C#N 42207516 166874790 /nfs/dbraw/zinc/87/47/90/166874790.db2.gz WLZVLHVNPXYLIQ-MNOVXSKESA-N 0 3 182.311 2.704 20 30 AFEDHN CCN(CC1CCCC1)C[C@H](C)C#N 42449771 167175463 /nfs/dbraw/zinc/17/54/63/167175463.db2.gz XSYREFDFKZKOFF-LLVKDONJSA-N 0 3 194.322 2.658 20 30 AFEDHN CCN(CC1CCCC1)C[C@@H](C)C#N 42449769 167175903 /nfs/dbraw/zinc/17/59/03/167175903.db2.gz XSYREFDFKZKOFF-NSHDSACASA-N 0 3 194.322 2.658 20 30 AFEDHN CCN(CCC(C)C)C[C@@H](C)C#N 42323732 167180171 /nfs/dbraw/zinc/18/01/71/167180171.db2.gz NOYMCVZFHKBOJS-NSHDSACASA-N 0 3 182.311 2.514 20 30 AFEDHN CCN(CCC(C)C)C[C@H](C)C#N 42323735 167180939 /nfs/dbraw/zinc/18/09/39/167180939.db2.gz NOYMCVZFHKBOJS-LLVKDONJSA-N 0 3 182.311 2.514 20 30 AFEDHN CCN(CCC(C)(C)C)C[C@@H](C)C#N 42449773 167181111 /nfs/dbraw/zinc/18/11/11/167181111.db2.gz OSRRNZGCPRLUCA-NSHDSACASA-N 0 3 196.338 2.904 20 30 AFEDHN CCN(CCC(C)(C)C)C[C@H](C)C#N 42449775 167181713 /nfs/dbraw/zinc/18/17/13/167181713.db2.gz OSRRNZGCPRLUCA-LLVKDONJSA-N 0 3 196.338 2.904 20 30 AFEDHN CC[C@H](CC#N)N[C@H](CC)C(C)C 42588635 167639137 /nfs/dbraw/zinc/63/91/37/167639137.db2.gz LTTKVWMKBYUWIC-GHMZBOCLSA-N 0 3 182.311 2.703 20 30 AFEDHN C=CC[C@@H](C)[C@@H](C)NCC(C)(C)C#N 134976773 343952367 /nfs/dbraw/zinc/95/23/67/343952367.db2.gz LORSJYQIRBFYEW-GHMZBOCLSA-N 0 3 194.322 2.726 20 30 AFEDHN C=CC[C@H](C)[C@H](C)NCC(C)(C)C#N 134976793 343952510 /nfs/dbraw/zinc/95/25/10/343952510.db2.gz LORSJYQIRBFYEW-QWRGUYRKSA-N 0 3 194.322 2.726 20 30 AFEDHN C[C@@H](C#N)CNC1CCC(C)(C)CC1 70623173 168319130 /nfs/dbraw/zinc/31/91/30/168319130.db2.gz 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/nfs/dbraw/zinc/33/37/43/168333743.db2.gz ZWHPSNVFBVTKII-NSHDSACASA-N 0 3 192.306 2.769 20 30 AFEDHN C[C@@H](NCCCC#N)c1cccs1 35141866 168381154 /nfs/dbraw/zinc/38/11/54/168381154.db2.gz OWDUTYQIFLDTJI-SECBINFHSA-N 0 3 194.303 2.702 20 30 AFEDHN C[C@@H](NCCCCC#N)c1ccco1 42226054 168382045 /nfs/dbraw/zinc/38/20/45/168382045.db2.gz CLJADOFPAPCANY-SNVBAGLBSA-N 0 3 192.262 2.624 20 30 AFEDHN C[C@@H](NCCCC#N)c1ccccc1 20035383 168382388 /nfs/dbraw/zinc/38/23/88/168382388.db2.gz LERQUCTYJYOZTR-LLVKDONJSA-N 0 3 188.274 2.641 20 30 AFEDHN C[C@H](C#N)CN[C@H](C)C1CCCCC1 52337447 168510170 /nfs/dbraw/zinc/51/01/70/168510170.db2.gz LBMFCRRLQYDBET-GHMZBOCLSA-N 0 3 194.322 2.704 20 30 AFEDHN N#C[C@@H]1CCC[C@H]1NC1CCCCC1 54822793 169107551 /nfs/dbraw/zinc/10/75/51/169107551.db2.gz MVTVNQUEGDZQNY-CMPLNLGQSA-N 0 3 192.306 2.601 20 30 AFEDHN N#C[C@@H]1CCC[C@@H]1NC1CCCCC1 54822794 169108105 /nfs/dbraw/zinc/10/81/05/169108105.db2.gz MVTVNQUEGDZQNY-JQWIXIFHSA-N 0 3 192.306 2.601 20 30 AFEDHN N#C[C@H]1CCC[C@H]1NC1CCCCC1 54822791 169111406 /nfs/dbraw/zinc/11/14/06/169111406.db2.gz MVTVNQUEGDZQNY-ZYHUDNBSSA-N 0 3 192.306 2.601 20 30 AFEDHN N#C[C@H]1CCC[C@@H]1NC1CCCCC1 54822792 169111797 /nfs/dbraw/zinc/11/17/97/169111797.db2.gz MVTVNQUEGDZQNY-PWSUYJOCSA-N 0 3 192.306 2.601 20 30 AFEDHN N#CCCN1CCC[C@H]1C1CCCC1 44352440 171090063 /nfs/dbraw/zinc/09/00/63/171090063.db2.gz WYUHJJMPEILVIW-LBPRGKRZSA-N 0 3 192.306 2.555 20 30 AFEDHN CC#CCN[C@@H](CC)c1ccccc1 51663785 171160317 /nfs/dbraw/zinc/16/03/17/171160317.db2.gz CARBQTKNMVGNIS-ZDUSSCGKSA-N 0 3 187.286 2.751 20 30 AFEDHN CC#CCN[C@H](CC)c1ccccc1 51663786 171160418 /nfs/dbraw/zinc/16/04/18/171160418.db2.gz CARBQTKNMVGNIS-CYBMUJFWSA-N 0 3 187.286 2.751 20 30 AFEDHN C#CCN1CCc2ccccc2[C@@H]1CC 45284802 171190181 /nfs/dbraw/zinc/19/01/81/171190181.db2.gz KEIPPCZXDYSUBZ-AWEZNQCLSA-N 0 3 199.297 2.629 20 30 AFEDHN C#CCN1CCc2ccccc2[C@H]1CC 45284800 171190653 /nfs/dbraw/zinc/19/06/53/171190653.db2.gz KEIPPCZXDYSUBZ-CQSZACIVSA-N 0 3 199.297 2.629 20 30 AFEDHN CC#CCN[C@H](C)c1ccc(C)s1 51663510 171193792 /nfs/dbraw/zinc/19/37/92/171193792.db2.gz WXBBYWZYPXJOCX-SNVBAGLBSA-N 0 3 193.315 2.730 20 30 AFEDHN N#CCCN1CCC[C@@H]1C1CCCC1 44352441 171217760 /nfs/dbraw/zinc/21/77/60/171217760.db2.gz WYUHJJMPEILVIW-GFCCVEGCSA-N 0 3 192.306 2.555 20 30 AFEDHN C=CC[C@H](C)NCc1csc(C)n1 161269641 344188193 /nfs/dbraw/zinc/18/81/93/344188193.db2.gz CDPUMSPGYUOWNT-QMMMGPOBSA-N 0 3 196.319 2.506 20 30 AFEDHN CCN(CCCC(C)C)C[C@H](C)C#N 165323353 344262172 /nfs/dbraw/zinc/26/21/72/344262172.db2.gz JSLGVBCVYQGLAU-GFCCVEGCSA-N 0 3 196.338 2.904 20 30 AFEDHN CC[C@H](CC#N)N[C@@H]1CCC[C@@H](C)C1 222518366 344453147 /nfs/dbraw/zinc/45/31/47/344453147.db2.gz PKRRNVGIRMIIOE-IJLUTSLNSA-N 0 3 194.322 2.847 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CC[C@@H](C)C[C@@H]1C 226182129 344493801 /nfs/dbraw/zinc/49/38/01/344493801.db2.gz DFZODBCAWSAOEZ-WISYIIOYSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@H]1CCCCC[C@@H]1C 227922478 344550432 /nfs/dbraw/zinc/55/04/32/344550432.db2.gz JDMOMXLNCKQTOX-WOPDTQHZSA-N 0 3 194.322 2.704 20 30 AFEDHN C=CCCNC(C)(C)c1nccs1 231730978 344658633 /nfs/dbraw/zinc/65/86/33/344658633.db2.gz RRBIBYHZDRUQMM-UHFFFAOYSA-N 0 3 196.319 2.544 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CCC[C@@H](C)[C@H]1C 252113402 344886144 /nfs/dbraw/zinc/88/61/44/344886144.db2.gz ICMJLAFMTUBJLY-DDHJBXDOSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1C[C@H](C)CC[C@@H]1C 252157715 344888977 /nfs/dbraw/zinc/88/89/77/344888977.db2.gz PJTRTMGHBFEJNF-WISYIIOYSA-N 0 3 194.322 2.560 20 30 AFEDHN CC[C@H](CC#N)N[C@@H]1CCCC[C@H]1C 252433782 344896011 /nfs/dbraw/zinc/89/60/11/344896011.db2.gz DOYMCTRTUONTEF-IJLUTSLNSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@H](CC#N)N[C@H]1CCCC[C@H]1C 252433783 344896015 /nfs/dbraw/zinc/89/60/15/344896015.db2.gz DOYMCTRTUONTEF-UTUOFQBUSA-N 0 3 194.322 2.847 20 30 AFEDHN CN(CC1CCCC1)CC(C)(C)C#N 258961316 344946740 /nfs/dbraw/zinc/94/67/40/344946740.db2.gz SUWOKPKSPBIXLC-UHFFFAOYSA-N 0 3 194.322 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/nfs/dbraw/zinc/93/99/28/351939928.db2.gz VTRFFNJCSZRTNV-LBPRGKRZSA-N 0 3 173.259 2.619 20 30 AFEDHN C[C@H](NCCCC#N)c1ccccc1 20035387 343066326 /nfs/dbraw/zinc/06/63/26/343066326.db2.gz LERQUCTYJYOZTR-NSHDSACASA-N 0 3 188.274 2.641 20 30 AFEDHN C[C@H](NCCCC#N)c1cccs1 35141863 343128720 /nfs/dbraw/zinc/12/87/20/343128720.db2.gz OWDUTYQIFLDTJI-VIFPVBQESA-N 0 3 194.303 2.702 20 30 AFEDHN CC[C@H](CC#N)NC1CCCCC1 36678288 343147680 /nfs/dbraw/zinc/14/76/80/343147680.db2.gz KQXFJNIEMPAAEQ-SNVBAGLBSA-N 0 3 180.295 2.601 20 30 AFEDHN CC[C@@H](CC#N)NC1CCCCC1 36678287 343147777 /nfs/dbraw/zinc/14/77/77/343147777.db2.gz KQXFJNIEMPAAEQ-JTQLQIEISA-N 0 3 180.295 2.601 20 30 AFEDHN CC[C@H](CC#N)NC1CCCCCC1 36680890 343148109 /nfs/dbraw/zinc/14/81/09/343148109.db2.gz QJXQWVUSLXHWET-LLVKDONJSA-N 0 3 194.322 2.991 20 30 AFEDHN CC[C@@H](CC#N)NC1CCCCCC1 36680888 343148192 /nfs/dbraw/zinc/14/81/92/343148192.db2.gz QJXQWVUSLXHWET-NSHDSACASA-N 0 3 194.322 2.991 20 30 AFEDHN C[C@H](C#N)CNC1CCCCCCC1 36984842 343156732 /nfs/dbraw/zinc/15/67/32/343156732.db2.gz XEOIZDFXDYRHFV-LLVKDONJSA-N 0 3 194.322 2.849 20 30 AFEDHN CC[C@H](CC#N)N[C@H]1CCCC[C@@H]1C 36987473 343157392 /nfs/dbraw/zinc/15/73/92/343157392.db2.gz DOYMCTRTUONTEF-TUAOUCFPSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@H](CC#N)NC1CCC(C)CC1 36987411 343157458 /nfs/dbraw/zinc/15/74/58/343157458.db2.gz CANDRAQWHHTPMK-MOENNCHZSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@H](CC#N)N[C@@H]1CCC[C@H](C)C1 37254996 343164132 /nfs/dbraw/zinc/16/41/32/343164132.db2.gz PKRRNVGIRMIIOE-QJPTWQEYSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@H](CC#N)NCC1CCCCC1 37259728 343164824 /nfs/dbraw/zinc/16/48/24/343164824.db2.gz FVPAVPHGEVOSMU-GFCCVEGCSA-N 0 3 194.322 2.849 20 30 AFEDHN CC[C@@H](CC#N)NCC1CCCCC1 37259726 343164948 /nfs/dbraw/zinc/16/49/48/343164948.db2.gz FVPAVPHGEVOSMU-LBPRGKRZSA-N 0 3 194.322 2.849 20 30 AFEDHN C[C@@H](CC#N)NCCC1CCCCC1 37741864 343177063 /nfs/dbraw/zinc/17/70/63/343177063.db2.gz GCGKLWHZSTYJPM-NSHDSACASA-N 0 3 194.322 2.849 20 30 AFEDHN C[C@H](CC#N)NCCC1CCCCC1 37741865 343177205 /nfs/dbraw/zinc/17/72/05/343177205.db2.gz GCGKLWHZSTYJPM-LLVKDONJSA-N 0 3 194.322 2.849 20 30 AFEDHN C[C@H](C#N)CNCCC1CCCCC1 37741809 343177337 /nfs/dbraw/zinc/17/73/37/343177337.db2.gz YRQVONDBUJIBNN-LLVKDONJSA-N 0 3 194.322 2.706 20 30 AFEDHN C[C@@H](C#N)CNCCC1CCCCC1 37741810 343177382 /nfs/dbraw/zinc/17/73/82/343177382.db2.gz YRQVONDBUJIBNN-NSHDSACASA-N 0 3 194.322 2.706 20 30 AFEDHN CC[C@@H](CC#N)NCCC1CCCC1 37741228 343177395 /nfs/dbraw/zinc/17/73/95/343177395.db2.gz RFPLNHWNPUUCPD-LBPRGKRZSA-N 0 3 194.322 2.849 20 30 AFEDHN CC[C@H](CC#N)NCCC1CCCC1 37741229 343177417 /nfs/dbraw/zinc/17/74/17/343177417.db2.gz RFPLNHWNPUUCPD-GFCCVEGCSA-N 0 3 194.322 2.849 20 30 AFEDHN CCC1CCC(CNCCC#N)CC1 37905922 343179903 /nfs/dbraw/zinc/17/99/03/343179903.db2.gz ILSZPDKCSYGMKO-UHFFFAOYSA-N 0 3 194.322 2.706 20 30 AFEDHN CC[C@H](CC#N)NCCCC(C)C 38093803 343184523 /nfs/dbraw/zinc/18/45/23/343184523.db2.gz LAFBGTLUFIKAKF-LLVKDONJSA-N 0 3 182.311 2.704 20 30 AFEDHN C=CCN(C)[C@@H](C)c1ccccc1 38973540 343192564 /nfs/dbraw/zinc/19/25/64/343192564.db2.gz KOOHOUSTONASDU-NSHDSACASA-N 0 3 175.275 2.865 20 30 AFEDHN CC(C)N(CCC#N)C1CCCC1 39111957 343199458 /nfs/dbraw/zinc/19/94/58/343199458.db2.gz PTEQWNNTYNPSQK-UHFFFAOYSA-N 0 3 180.295 2.553 20 30 AFEDHN CC(C)CN(CCC#N)CC(C)C 41636067 343235741 /nfs/dbraw/zinc/23/57/41/343235741.db2.gz LYDOETHAQZXPMX-UHFFFAOYSA-N 0 3 182.311 2.514 20 30 AFEDHN C[C@H](NCCCCC#N)c1ccco1 42226052 343238375 /nfs/dbraw/zinc/23/83/75/343238375.db2.gz CLJADOFPAPCANY-JTQLQIEISA-N 0 3 192.262 2.624 20 30 AFEDHN CCC(CC)CN(CC)CCC#N 42270214 343239600 /nfs/dbraw/zinc/23/96/00/343239600.db2.gz FMIRUEDRESXILM-UHFFFAOYSA-N 0 3 182.311 2.658 20 30 AFEDHN C[C@H](C#N)CN(C)CC1CCCCC1 42318075 343240185 /nfs/dbraw/zinc/24/01/85/343240185.db2.gz FIJWMGASOFKNLE-LLVKDONJSA-N 0 3 194.322 2.658 20 30 AFEDHN CCN(CCC#N)CC1CCCCC1 42454469 343243412 /nfs/dbraw/zinc/24/34/12/343243412.db2.gz SWAHQZZVJFPESN-UHFFFAOYSA-N 0 3 194.322 2.802 20 30 AFEDHN C[C@H](CC#N)N(C)CC1CCCCC1 42492964 343244255 /nfs/dbraw/zinc/24/42/55/343244255.db2.gz SUDZQSALJZTDHP-LLVKDONJSA-N 0 3 194.322 2.801 20 30 AFEDHN CCC(CC)CN(CC)C[C@@H](C)C#N 42487730 343244453 /nfs/dbraw/zinc/24/44/53/343244453.db2.gz WDSBRBGAIUTXGZ-NSHDSACASA-N 0 3 196.338 2.904 20 30 AFEDHN CCC(CC)CN(CC)C[C@H](C)C#N 42487731 343244580 /nfs/dbraw/zinc/24/45/80/343244580.db2.gz WDSBRBGAIUTXGZ-LLVKDONJSA-N 0 3 196.338 2.904 20 30 AFEDHN CC[C@@H](CC#N)N[C@H](CC)C(C)C 42588632 343247636 /nfs/dbraw/zinc/24/76/36/343247636.db2.gz LTTKVWMKBYUWIC-WDEREUQCSA-N 0 3 182.311 2.703 20 30 AFEDHN CC[C@@H](CC#N)N[C@@H](CC)C(C)C 42588626 343247827 /nfs/dbraw/zinc/24/78/27/343247827.db2.gz LTTKVWMKBYUWIC-QWRGUYRKSA-N 0 3 182.311 2.703 20 30 AFEDHN CCC1CCC(NC[C@H](C)C#N)CC1 42580266 343247869 /nfs/dbraw/zinc/24/78/69/343247869.db2.gz FOAFHBXYHWLBRF-VOMCLLRMSA-N 0 3 194.322 2.704 20 30 AFEDHN CCC1CCC(NC[C@@H](C)C#N)CC1 42580263 343247956 /nfs/dbraw/zinc/24/79/56/343247956.db2.gz FOAFHBXYHWLBRF-UNXYVOJBSA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)CN(CCC#N)C1CCCC1 43419687 343252159 /nfs/dbraw/zinc/25/21/59/343252159.db2.gz OZLJLIHTXHQYDB-UHFFFAOYSA-N 0 3 194.322 2.801 20 30 AFEDHN CC(C)CC[C@H](C)NC[C@@H](C)C#N 47979920 343273458 /nfs/dbraw/zinc/27/34/58/343273458.db2.gz RDILSZOKQSFDOQ-QWRGUYRKSA-N 0 3 182.311 2.560 20 30 AFEDHN CCCCCN(CCC#N)C(C)C 47953419 343273549 /nfs/dbraw/zinc/27/35/49/343273549.db2.gz OTZUNYZMMDMDQA-UHFFFAOYSA-N 0 3 182.311 2.801 20 30 AFEDHN CC(C)CC[C@H](C)NC[C@H](C)C#N 47979923 343273627 /nfs/dbraw/zinc/27/36/27/343273627.db2.gz RDILSZOKQSFDOQ-MNOVXSKESA-N 0 3 182.311 2.560 20 30 AFEDHN CC(C)CC[C@@H](C)NC[C@H](C)C#N 47979921 343273720 /nfs/dbraw/zinc/27/37/20/343273720.db2.gz RDILSZOKQSFDOQ-GHMZBOCLSA-N 0 3 182.311 2.560 20 30 AFEDHN CC(C)CC[C@@H](C)NC[C@@H](C)C#N 47979918 343273762 /nfs/dbraw/zinc/27/37/62/343273762.db2.gz RDILSZOKQSFDOQ-WDEREUQCSA-N 0 3 182.311 2.560 20 30 AFEDHN CC[C@@H]1CCCCN1CC1(C#N)CC1 49806966 343276833 /nfs/dbraw/zinc/27/68/33/343276833.db2.gz VZOVOEKVLIMXQG-LLVKDONJSA-N 0 3 192.306 2.555 20 30 AFEDHN CC[C@H](C)CN(CCC#N)C(C)C 50424527 343282735 /nfs/dbraw/zinc/28/27/35/343282735.db2.gz VOGGQUJTIQEHKP-NSHDSACASA-N 0 3 182.311 2.657 20 30 AFEDHN CC[C@H](C)CN(CC)C[C@@H](C)C#N 50424521 343282812 /nfs/dbraw/zinc/28/28/12/343282812.db2.gz WMAUAVQKAJQFQA-QWRGUYRKSA-N 0 3 182.311 2.514 20 30 AFEDHN CCCC[C@H](C)N[C@H](CC)CC#N 50888486 343286597 /nfs/dbraw/zinc/28/65/97/343286597.db2.gz DCZMEMZCVVODHQ-WDEREUQCSA-N 0 3 182.311 2.847 20 30 AFEDHN CCCC[C@@H](C)N[C@H](CC)CC#N 50888485 343286783 /nfs/dbraw/zinc/28/67/83/343286783.db2.gz DCZMEMZCVVODHQ-GHMZBOCLSA-N 0 3 182.311 2.847 20 30 AFEDHN CCCC[C@@H](C)N[C@@H](CC)CC#N 50888483 343286812 /nfs/dbraw/zinc/28/68/12/343286812.db2.gz DCZMEMZCVVODHQ-MNOVXSKESA-N 0 3 182.311 2.847 20 30 AFEDHN CCCC[C@H](C)N[C@@H](CC)CC#N 50888484 343286823 /nfs/dbraw/zinc/28/68/23/343286823.db2.gz DCZMEMZCVVODHQ-QWRGUYRKSA-N 0 3 182.311 2.847 20 30 AFEDHN CC#CCN[C@H](C)c1ccccc1C 51663569 343290713 /nfs/dbraw/zinc/29/07/13/343290713.db2.gz UCVJKBCCOVZAAZ-GFCCVEGCSA-N 0 3 187.286 2.669 20 30 AFEDHN CC#CCN[C@H](C)c1ccc(C)cc1 51663603 343290745 /nfs/dbraw/zinc/29/07/45/343290745.db2.gz KULXRCOHKSGWGL-GFCCVEGCSA-N 0 3 187.286 2.669 20 30 AFEDHN CC#CCN[C@@H](C)c1ccc(C)cc1 51663601 343290805 /nfs/dbraw/zinc/29/08/05/343290805.db2.gz KULXRCOHKSGWGL-LBPRGKRZSA-N 0 3 187.286 2.669 20 30 AFEDHN CC#CCN[C@@H](C)c1ccc(C)s1 51663508 343290808 /nfs/dbraw/zinc/29/08/08/343290808.db2.gz WXBBYWZYPXJOCX-JTQLQIEISA-N 0 3 193.315 2.730 20 30 AFEDHN C[C@H](C#N)CN[C@@H](C)C1CCCCC1 52337441 343306123 /nfs/dbraw/zinc/30/61/23/343306123.db2.gz LBMFCRRLQYDBET-MNOVXSKESA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@H](NCCC#N)C1CCCCC1 52339779 343306131 /nfs/dbraw/zinc/30/61/31/343306131.db2.gz MUJMBBYNIUDXAD-LBPRGKRZSA-N 0 3 194.322 2.849 20 30 AFEDHN CC[C@@H](NCCC#N)C1CCCCC1 52339782 343306219 /nfs/dbraw/zinc/30/62/19/343306219.db2.gz MUJMBBYNIUDXAD-GFCCVEGCSA-N 0 3 194.322 2.849 20 30 AFEDHN C[C@H](NC[C@@H](C)C#N)C1CCCCC1 52337444 343306228 /nfs/dbraw/zinc/30/62/28/343306228.db2.gz LBMFCRRLQYDBET-QWRGUYRKSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@H](C)C[C@@H](CC)NC[C@@H](C)C#N 54179146 343319473 /nfs/dbraw/zinc/31/94/73/343319473.db2.gz ZMORGBMTEPZZAT-SDDRHHMPSA-N 0 3 196.338 2.950 20 30 AFEDHN CCCC(CCC)NC[C@@H](C)C#N 54179168 343319511 /nfs/dbraw/zinc/31/95/11/343319511.db2.gz HDEPKKFFVKCEEU-JTQLQIEISA-N 0 3 182.311 2.704 20 30 AFEDHN CCCC(CCC)NC[C@H](C)C#N 54179170 343319562 /nfs/dbraw/zinc/31/95/62/343319562.db2.gz HDEPKKFFVKCEEU-SNVBAGLBSA-N 0 3 182.311 2.704 20 30 AFEDHN CC[C@H](C)C[C@H](CC)NC[C@@H](C)C#N 54179150 343319576 /nfs/dbraw/zinc/31/95/76/343319576.db2.gz ZMORGBMTEPZZAT-SRVKXCTJSA-N 0 3 196.338 2.950 20 30 AFEDHN CC[C@@H](CC#N)N[C@@H](C)C1CCCC1 54183933 343319786 /nfs/dbraw/zinc/31/97/86/343319786.db2.gz MGUHRVVRAWRCIW-JQWIXIFHSA-N 0 3 194.322 2.847 20 30 AFEDHN CCC(CC)CN[C@H](CC)CC#N 54182000 343319833 /nfs/dbraw/zinc/31/98/33/343319833.db2.gz OZODWTDRXDOQPI-LLVKDONJSA-N 0 3 182.311 2.704 20 30 AFEDHN CCC(CC)CN[C@@H](CC)CC#N 54181998 343319939 /nfs/dbraw/zinc/31/99/39/343319939.db2.gz OZODWTDRXDOQPI-NSHDSACASA-N 0 3 182.311 2.704 20 30 AFEDHN CC[C@H](CC#N)N[C@H](C)C1CCCC1 54183936 343320042 /nfs/dbraw/zinc/32/00/42/343320042.db2.gz MGUHRVVRAWRCIW-ZYHUDNBSSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@@H](CC#N)N[C@H](C)C1CCCC1 54183935 343320069 /nfs/dbraw/zinc/32/00/69/343320069.db2.gz MGUHRVVRAWRCIW-PWSUYJOCSA-N 0 3 194.322 2.847 20 30 AFEDHN C[C@@H](NCCCC#N)c1ccsc1 61363503 343356078 /nfs/dbraw/zinc/35/60/78/343356078.db2.gz NGAVMXXARUQNKD-SECBINFHSA-N 0 3 194.303 2.702 20 30 AFEDHN C[C@H](NCCCC#N)c1ccsc1 61363502 343356154 /nfs/dbraw/zinc/35/61/54/343356154.db2.gz NGAVMXXARUQNKD-VIFPVBQESA-N 0 3 194.303 2.702 20 30 AFEDHN CC[C@@H](CC#N)NCCC(C)(C)C 61839612 343364760 /nfs/dbraw/zinc/36/47/60/343364760.db2.gz JFFKJAGSABWNID-JTQLQIEISA-N 0 3 182.311 2.704 20 30 AFEDHN CC[C@H](CC#N)NCCC(C)(C)C 61839613 343365001 /nfs/dbraw/zinc/36/50/01/343365001.db2.gz JFFKJAGSABWNID-SNVBAGLBSA-N 0 3 182.311 2.704 20 30 AFEDHN C#CCN1CCC(CC)(CC)CC1 62955492 343388178 /nfs/dbraw/zinc/38/81/78/343388178.db2.gz RRHJGEJEUFPPPN-UHFFFAOYSA-N 0 3 179.307 2.522 20 30 AFEDHN CC1CCC(CN[C@H](C)CC#N)CC1 63145639 343402833 /nfs/dbraw/zinc/40/28/33/343402833.db2.gz DWCJNEHOBFPDAM-MOENNCHZSA-N 0 3 194.322 2.704 20 30 AFEDHN CC1CCC(CN[C@@H](C)CC#N)CC1 63145638 343402917 /nfs/dbraw/zinc/40/29/17/343402917.db2.gz DWCJNEHOBFPDAM-CXQJBGSLSA-N 0 3 194.322 2.704 20 30 AFEDHN C=CCN(CC)Cc1cccs1 65576898 343408580 /nfs/dbraw/zinc/40/85/80/343408580.db2.gz KQYUWPGJMBMSHG-UHFFFAOYSA-N 0 3 181.304 2.756 20 30 AFEDHN CCCC[C@H](CC)NC[C@@H](C)C#N 68987635 343419606 /nfs/dbraw/zinc/41/96/06/343419606.db2.gz RUSNYLCMNKDQRY-QWRGUYRKSA-N 0 3 182.311 2.704 20 30 AFEDHN CCCC[C@@H](CC)NC[C@H](C)C#N 68987640 343419645 /nfs/dbraw/zinc/41/96/45/343419645.db2.gz RUSNYLCMNKDQRY-GHMZBOCLSA-N 0 3 182.311 2.704 20 30 AFEDHN CCCC[C@H](CC)NC[C@H](C)C#N 68987642 343419652 /nfs/dbraw/zinc/41/96/52/343419652.db2.gz RUSNYLCMNKDQRY-MNOVXSKESA-N 0 3 182.311 2.704 20 30 AFEDHN CCCC[C@@H](CC)NC[C@@H](C)C#N 68987632 343419681 /nfs/dbraw/zinc/41/96/81/343419681.db2.gz RUSNYLCMNKDQRY-WDEREUQCSA-N 0 3 182.311 2.704 20 30 AFEDHN CC[C@@H]1CCC[C@H](NC[C@@H](C)C#N)C1 70562941 343491705 /nfs/dbraw/zinc/49/17/05/343491705.db2.gz WZYJHXJRXRJZCM-TUAOUCFPSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@@H]1CCC[C@@H](NC[C@@H](C)C#N)C1 70562943 343491846 /nfs/dbraw/zinc/49/18/46/343491846.db2.gz WZYJHXJRXRJZCM-QJPTWQEYSA-N 0 3 194.322 2.704 20 30 AFEDHN C=CCC[C@H](N)c1cc(F)ccc1F 70595132 343499923 /nfs/dbraw/zinc/49/99/23/343499923.db2.gz IUGAXEGUFWGPIM-NSHDSACASA-N 0 3 197.228 2.931 20 30 AFEDHN C[C@H](C#N)CNC1CCC(C)(C)CC1 70623172 343506092 /nfs/dbraw/zinc/50/60/92/343506092.db2.gz WXUGIBWRPSOVRU-SNVBAGLBSA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)(C)CCN1CCC[C@H](C#N)C1 70663310 343522666 /nfs/dbraw/zinc/52/26/66/343522666.db2.gz NKBDFEJYKJLKJV-LLVKDONJSA-N 0 3 194.322 2.658 20 30 AFEDHN CC(C)(C)CCN1CCC[C@@H](C#N)C1 70663311 343522871 /nfs/dbraw/zinc/52/28/71/343522871.db2.gz NKBDFEJYKJLKJV-NSHDSACASA-N 0 3 194.322 2.658 20 30 AFEDHN C=C(Cl)CN[C@@H]1CCC[C@@H]1C 70831643 343534677 /nfs/dbraw/zinc/53/46/77/343534677.db2.gz QCODWWGDXLWPGF-IONNQARKSA-N 0 3 173.687 2.517 20 30 AFEDHN C=C(Cl)CN[C@H]1CCC[C@@H]1C 70831637 343534707 /nfs/dbraw/zinc/53/47/07/343534707.db2.gz QCODWWGDXLWPGF-CBAPKCEASA-N 0 3 173.687 2.517 20 30 AFEDHN C=C(Cl)CN[C@@H]1CCC[C@H]1C 70831640 343534752 /nfs/dbraw/zinc/53/47/52/343534752.db2.gz QCODWWGDXLWPGF-VXNVDRBHSA-N 0 3 173.687 2.517 20 30 AFEDHN C=C(Cl)CN[C@H]1CCC[C@H]1C 70831634 343534951 /nfs/dbraw/zinc/53/49/51/343534951.db2.gz QCODWWGDXLWPGF-APPZFPTMSA-N 0 3 173.687 2.517 20 30 AFEDHN C=C[C@@H](N)c1cccc(Cl)c1F 78677058 343583835 /nfs/dbraw/zinc/58/38/35/343583835.db2.gz NGHUDNYNCPWLTP-MRVPVSSYSA-N 0 3 185.629 2.665 20 30 AFEDHN CCC(CC)N(CCC#N)C1CC1 82425213 343603761 /nfs/dbraw/zinc/60/37/61/343603761.db2.gz HNYPWIBGYUGLBD-UHFFFAOYSA-N 0 3 180.295 2.553 20 30 AFEDHN C[C@@H](C#N)CNCC1CCCCCC1 84329353 343634287 /nfs/dbraw/zinc/63/42/87/343634287.db2.gz BUQKZCILGXYQIX-NSHDSACASA-N 0 3 194.322 2.706 20 30 AFEDHN CC[C@@H](CC#N)N[C@@H]1CCCC1(C)C 86857339 343656194 /nfs/dbraw/zinc/65/61/94/343656194.db2.gz ZWWNZLZBTAYRSE-WDEREUQCSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@@H](CC#N)N[C@H]1CCCC1(C)C 86857341 343656439 /nfs/dbraw/zinc/65/64/39/343656439.db2.gz ZWWNZLZBTAYRSE-QWRGUYRKSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@H](CC#N)N[C@H]1CCC(C)(C)C1 87771692 343663888 /nfs/dbraw/zinc/66/38/88/343663888.db2.gz CNIMSJWSYMZDRJ-MNOVXSKESA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@@H](CC#N)N[C@@H]1CCC(C)(C)C1 87771686 343663901 /nfs/dbraw/zinc/66/39/01/343663901.db2.gz CNIMSJWSYMZDRJ-WDEREUQCSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@@H](CC#N)N[C@H]1CCC(C)(C)C1 87771690 343664028 /nfs/dbraw/zinc/66/40/28/343664028.db2.gz CNIMSJWSYMZDRJ-QWRGUYRKSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@H](CC#N)N[C@@H]1CCC(C)(C)C1 87771688 343664037 /nfs/dbraw/zinc/66/40/37/343664037.db2.gz CNIMSJWSYMZDRJ-GHMZBOCLSA-N 0 3 194.322 2.847 20 30 AFEDHN CC(C)C1CCN(CCCC#N)CC1 108304256 343752153 /nfs/dbraw/zinc/75/21/53/343752153.db2.gz VBBZHUNKBQXWIS-UHFFFAOYSA-N 0 3 194.322 2.658 20 30 AFEDHN C=CCCCN1Cc2ccccc2C1 114115518 343761401 /nfs/dbraw/zinc/76/14/01/343761401.db2.gz KWNPXVQLIRUWOM-UHFFFAOYSA-N 0 3 187.286 2.968 20 30 AFEDHN C=CCN(CC)Cc1ccccc1 118636300 343776252 /nfs/dbraw/zinc/77/62/52/343776252.db2.gz XFBCTRYCNFNWSE-UHFFFAOYSA-N 0 3 175.275 2.695 20 30 AFEDHN C=CC[C@H](C)NCc1ccc(Cl)o1 124233818 343785641 /nfs/dbraw/zinc/78/56/41/343785641.db2.gz CKLNEGIRAXFSBN-QMMMGPOBSA-N 0 3 199.681 2.987 20 30 AFEDHN C=CC[C@@H](C)NCc1ccc(Cl)o1 124233977 343785756 /nfs/dbraw/zinc/78/57/56/343785756.db2.gz CKLNEGIRAXFSBN-MRVPVSSYSA-N 0 3 199.681 2.987 20 30 AFEDHN C=CC[C@H](C)NCc1ccc(C)o1 124255723 343786543 /nfs/dbraw/zinc/78/65/43/343786543.db2.gz XPHMGSGZVBLBNS-VIFPVBQESA-N 0 3 179.263 2.642 20 30 AFEDHN C=CC[C@@H](C)NCc1ccccc1F 124265012 343786587 /nfs/dbraw/zinc/78/65/87/343786587.db2.gz SCTCHPNEIJKPNJ-SNVBAGLBSA-N 0 3 193.265 2.880 20 30 AFEDHN C=CC[C@@H](C)NCc1ccc(C)o1 124256030 343786594 /nfs/dbraw/zinc/78/65/94/343786594.db2.gz XPHMGSGZVBLBNS-SECBINFHSA-N 0 3 179.263 2.642 20 30 AFEDHN C=CC[C@H](C)NCc1ccccc1F 124264786 343786609 /nfs/dbraw/zinc/78/66/09/343786609.db2.gz SCTCHPNEIJKPNJ-JTQLQIEISA-N 0 3 193.265 2.880 20 30 AFEDHN CC[C@H](CC#N)N[C@H](C)CC1CCC1 126421314 343793379 /nfs/dbraw/zinc/79/33/79/343793379.db2.gz VBVBNQPYPGRPIC-ZYHUDNBSSA-N 0 3 194.322 2.847 20 30 AFEDHN CCCC[C@@H](C)NCC(C)(C)C#N 126417975 343793441 /nfs/dbraw/zinc/79/34/41/343793441.db2.gz PATHERNNBJVDNF-SNVBAGLBSA-N 0 3 182.311 2.704 20 30 AFEDHN CC[C@H](CC#N)N[C@@H](C)CC1CCC1 126420835 343793497 /nfs/dbraw/zinc/79/34/97/343793497.db2.gz VBVBNQPYPGRPIC-CMPLNLGQSA-N 0 3 194.322 2.847 20 30 AFEDHN CCCC[C@H](C)NCC(C)(C)C#N 126418183 343793506 /nfs/dbraw/zinc/79/35/06/343793506.db2.gz PATHERNNBJVDNF-JTQLQIEISA-N 0 3 182.311 2.704 20 30 AFEDHN CC(C)CC[C@@H](C)NCC(C)(C)C#N 126414542 343793524 /nfs/dbraw/zinc/79/35/24/343793524.db2.gz CKJZUMGIMIIUMS-LLVKDONJSA-N 0 3 196.338 2.950 20 30 AFEDHN C[C@H](CC1CCC1)NCC(C)(C)C#N 126415204 343793578 /nfs/dbraw/zinc/79/35/78/343793578.db2.gz NHCSFXTYSXXTGF-SNVBAGLBSA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)CC[C@H](C)NCC(C)(C)C#N 126414763 343793591 /nfs/dbraw/zinc/79/35/91/343793591.db2.gz CKJZUMGIMIIUMS-NSHDSACASA-N 0 3 196.338 2.950 20 30 AFEDHN C[C@@H](CC1CCC1)NCC(C)(C)C#N 126415007 343793606 /nfs/dbraw/zinc/79/36/06/343793606.db2.gz NHCSFXTYSXXTGF-JTQLQIEISA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@@H](CC#N)N[C@@H](C)CC1CCC1 126420603 343793637 /nfs/dbraw/zinc/79/36/37/343793637.db2.gz VBVBNQPYPGRPIC-JQWIXIFHSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@@H](CC#N)N[C@H](C)CC1CCC1 126421063 343793641 /nfs/dbraw/zinc/79/36/41/343793641.db2.gz VBVBNQPYPGRPIC-PWSUYJOCSA-N 0 3 194.322 2.847 20 30 AFEDHN C=CC[C@@H](C)NCc1occc1C 126888584 343799170 /nfs/dbraw/zinc/79/91/70/343799170.db2.gz KIROOWWGVOYMKK-SNVBAGLBSA-N 0 3 179.263 2.642 20 30 AFEDHN C=CC[C@H](C)NCc1occc1C 126888339 343799313 /nfs/dbraw/zinc/79/93/13/343799313.db2.gz KIROOWWGVOYMKK-JTQLQIEISA-N 0 3 179.263 2.642 20 30 AFEDHN CCC(CC)CN(C)[C@H](C)CC#N 129115136 343844344 /nfs/dbraw/zinc/84/43/44/343844344.db2.gz BDKGVHIVJQNJMV-SNVBAGLBSA-N 0 3 182.311 2.657 20 30 AFEDHN CCC(CC)CN(C)C[C@@H](C)C#N 129113275 343844380 /nfs/dbraw/zinc/84/43/80/343844380.db2.gz JFWKBJCALKDNHX-JTQLQIEISA-N 0 3 182.311 2.514 20 30 AFEDHN CCC(CC)CN(C)C[C@H](C)C#N 129113528 343844407 /nfs/dbraw/zinc/84/44/07/343844407.db2.gz JFWKBJCALKDNHX-SNVBAGLBSA-N 0 3 182.311 2.514 20 30 AFEDHN CCC(CC)CN(C)[C@@H](C)CC#N 129114919 343844459 /nfs/dbraw/zinc/84/44/59/343844459.db2.gz BDKGVHIVJQNJMV-JTQLQIEISA-N 0 3 182.311 2.657 20 30 AFEDHN C[C@@H](NCC(C)(C)C#N)C1CCCC1 129148054 343844999 /nfs/dbraw/zinc/84/49/99/343844999.db2.gz AKHBAFPNKLTOGA-SNVBAGLBSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](NCC(C)(C)C#N)C1CCCC1 129147852 343845273 /nfs/dbraw/zinc/84/52/73/343845273.db2.gz AKHBAFPNKLTOGA-JTQLQIEISA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@@H](NCC(C)(C)C#N)C(C)C 129201957 343845662 /nfs/dbraw/zinc/84/56/62/343845662.db2.gz RNHBRKPSZFGKMW-SNVBAGLBSA-N 0 3 182.311 2.560 20 30 AFEDHN CC[C@H](C)[C@@H](C)NCC(C)(C)C#N 129195504 343845711 /nfs/dbraw/zinc/84/57/11/343845711.db2.gz MGFBHKRSCINTEL-VHSXEESVSA-N 0 3 182.311 2.560 20 30 AFEDHN CC[C@H](C)[C@H](C)NCC(C)(C)C#N 129195980 343845726 /nfs/dbraw/zinc/84/57/26/343845726.db2.gz MGFBHKRSCINTEL-UWVGGRQHSA-N 0 3 182.311 2.560 20 30 AFEDHN CC[C@@H](C)[C@@H](C)NCC(C)(C)C#N 129195291 343845745 /nfs/dbraw/zinc/84/57/45/343845745.db2.gz MGFBHKRSCINTEL-NXEZZACHSA-N 0 3 182.311 2.560 20 30 AFEDHN CC[C@@H](C)[C@H](C)NCC(C)(C)C#N 129195730 343845756 /nfs/dbraw/zinc/84/57/56/343845756.db2.gz MGFBHKRSCINTEL-ZJUUUORDSA-N 0 3 182.311 2.560 20 30 AFEDHN CC[C@H](NCC(C)(C)C#N)C(C)C 129201755 343845843 /nfs/dbraw/zinc/84/58/43/343845843.db2.gz RNHBRKPSZFGKMW-JTQLQIEISA-N 0 3 182.311 2.560 20 30 AFEDHN CC(C)(C)CCNCC(C)(C)C#N 129171673 343845985 /nfs/dbraw/zinc/84/59/85/343845985.db2.gz ADLFANNLWZIUHV-UHFFFAOYSA-N 0 3 182.311 2.562 20 30 AFEDHN C=CCC[C@H](C)N[C@H](CC)CC#N 131991948 343891691 /nfs/dbraw/zinc/89/16/91/343891691.db2.gz RUGABRIIAIKXBE-WDEREUQCSA-N 0 3 180.295 2.623 20 30 AFEDHN C=CCC[C@@H](C)N[C@@H](CC)CC#N 131992152 343891721 /nfs/dbraw/zinc/89/17/21/343891721.db2.gz RUGABRIIAIKXBE-MNOVXSKESA-N 0 3 180.295 2.623 20 30 AFEDHN C=CCC[C@@H](C)N[C@H](CC)CC#N 131992362 343891794 /nfs/dbraw/zinc/89/17/94/343891794.db2.gz RUGABRIIAIKXBE-GHMZBOCLSA-N 0 3 180.295 2.623 20 30 AFEDHN C=CCC[C@H](C)N[C@@H](CC)CC#N 131991759 343891811 /nfs/dbraw/zinc/89/18/11/343891811.db2.gz RUGABRIIAIKXBE-QWRGUYRKSA-N 0 3 180.295 2.623 20 30 AFEDHN C=CC[C@@H](C)[C@H](C)NCC(C)(C)C#N 134976814 343952336 /nfs/dbraw/zinc/95/23/36/343952336.db2.gz LORSJYQIRBFYEW-MNOVXSKESA-N 0 3 194.322 2.726 20 30 AFEDHN C=CC[C@H](C)[C@@H](C)NCC(C)(C)C#N 134976752 343952343 /nfs/dbraw/zinc/95/23/43/343952343.db2.gz LORSJYQIRBFYEW-WDEREUQCSA-N 0 3 194.322 2.726 20 30 AFEDHN C=CC[C@H](C)[C@H](C)N[C@@H](CC)CC#N 135041595 343953456 /nfs/dbraw/zinc/95/34/56/343953456.db2.gz AYOJHUHPKSKIOZ-SRVKXCTJSA-N 0 3 194.322 2.869 20 30 AFEDHN C=CC[C@H](C)[C@H](C)N[C@H](CC)CC#N 135041618 343953511 /nfs/dbraw/zinc/95/35/11/343953511.db2.gz AYOJHUHPKSKIOZ-SDDRHHMPSA-N 0 3 194.322 2.869 20 30 AFEDHN C=CC[C@H](C)[C@@H](C)N[C@@H](CC)CC#N 135041635 343953767 /nfs/dbraw/zinc/95/37/67/343953767.db2.gz AYOJHUHPKSKIOZ-TUAOUCFPSA-N 0 3 194.322 2.869 20 30 AFEDHN C=CC[C@H](C)[C@@H](C)N[C@H](CC)CC#N 135041658 343953810 /nfs/dbraw/zinc/95/38/10/343953810.db2.gz AYOJHUHPKSKIOZ-QJPTWQEYSA-N 0 3 194.322 2.869 20 30 AFEDHN C=CC[C@@H](C)NCc1csc(C)n1 161269755 344188392 /nfs/dbraw/zinc/18/83/92/344188392.db2.gz CDPUMSPGYUOWNT-MRVPVSSYSA-N 0 3 196.319 2.506 20 30 AFEDHN CC[C@@H](CC#N)NC[C@H](C)C(C)(C)C 162925943 344216365 /nfs/dbraw/zinc/21/63/65/344216365.db2.gz YIPGRZPEDWJLQL-QWRGUYRKSA-N 0 3 196.338 2.950 20 30 AFEDHN CC[C@@H](CC#N)NC[C@@H](C)C(C)(C)C 162925669 344216372 /nfs/dbraw/zinc/21/63/72/344216372.db2.gz YIPGRZPEDWJLQL-MNOVXSKESA-N 0 3 196.338 2.950 20 30 AFEDHN CC[C@H](CC#N)NC[C@@H](C)C(C)(C)C 162925803 344216568 /nfs/dbraw/zinc/21/65/68/344216568.db2.gz YIPGRZPEDWJLQL-GHMZBOCLSA-N 0 3 196.338 2.950 20 30 AFEDHN CC[C@H](CC#N)NC[C@H](C)C(C)(C)C 162926039 344216595 /nfs/dbraw/zinc/21/65/95/344216595.db2.gz YIPGRZPEDWJLQL-WDEREUQCSA-N 0 3 196.338 2.950 20 30 AFEDHN CC(C)(C#N)CNCC1CCCCC1 164675485 344249470 /nfs/dbraw/zinc/24/94/70/344249470.db2.gz PYHZMOKLNFIVLQ-UHFFFAOYSA-N 0 3 194.322 2.706 20 30 AFEDHN CC1CCC(NCC(C)(C)C#N)CC1 164689572 344249964 /nfs/dbraw/zinc/24/99/64/344249964.db2.gz GFCXSGNRXWZDNY-UHFFFAOYSA-N 0 3 194.322 2.704 20 30 AFEDHN CCC(CC)CNCC(C)(C)C#N 164687476 344250050 /nfs/dbraw/zinc/25/00/50/344250050.db2.gz LOAWPIHVIAZYBJ-UHFFFAOYSA-N 0 3 182.311 2.562 20 30 AFEDHN CCN(CCCC(C)C)C[C@@H](C)C#N 165323225 344261801 /nfs/dbraw/zinc/26/18/01/344261801.db2.gz JSLGVBCVYQGLAU-LBPRGKRZSA-N 0 3 196.338 2.904 20 30 AFEDHN C[C@@H](NCCCCC#N)c1ccoc1 167267620 344301679 /nfs/dbraw/zinc/30/16/79/344301679.db2.gz DBDXMSNEFDKPPV-SNVBAGLBSA-N 0 3 192.262 2.624 20 30 AFEDHN C[C@H](NCCCCC#N)c1ccoc1 167267527 344301712 /nfs/dbraw/zinc/30/17/12/344301712.db2.gz DBDXMSNEFDKPPV-JTQLQIEISA-N 0 3 192.262 2.624 20 30 AFEDHN CCC[C@H]1CCCCN1CCC#N 213426686 344381242 /nfs/dbraw/zinc/38/12/42/344381242.db2.gz DVFWTJVCBHQHTB-NSHDSACASA-N 0 3 180.295 2.555 20 30 AFEDHN CCC[C@@H]1CCCCN1CCC#N 213426627 344381294 /nfs/dbraw/zinc/38/12/94/344381294.db2.gz DVFWTJVCBHQHTB-LLVKDONJSA-N 0 3 180.295 2.555 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CCC[C@@H](C)[C@@H]1C 216195282 344395594 /nfs/dbraw/zinc/39/55/94/344395594.db2.gz ICMJLAFMTUBJLY-WISYIIOYSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H]1CCCC[C@H]1CN[C@H](C)CC#N 218440184 344412262 /nfs/dbraw/zinc/41/22/62/344412262.db2.gz WYFYURSYJGGVQJ-TUAOUCFPSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](C#N)CNC[C@@H]1CCCC[C@@H]1C 218438783 344412360 /nfs/dbraw/zinc/41/23/60/344412360.db2.gz VEFCEASBEROAND-WOPDTQHZSA-N 0 3 194.322 2.562 20 30 AFEDHN C[C@H]1CCCC[C@@H]1CN[C@H](C)CC#N 218440259 344412374 /nfs/dbraw/zinc/41/23/74/344412374.db2.gz WYFYURSYJGGVQJ-QJPTWQEYSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](C#N)CNC[C@H]1CCCC[C@@H]1C 218438859 344412529 /nfs/dbraw/zinc/41/25/29/344412529.db2.gz VEFCEASBEROAND-GRYCIOLGSA-N 0 3 194.322 2.562 20 30 AFEDHN C[C@H]1CC(N[C@H](C)CC#N)C[C@H](C)C1 219246489 344422059 /nfs/dbraw/zinc/42/20/59/344422059.db2.gz XDKIGAAPRLBGMI-GMTAPVOTSA-N 0 3 194.322 2.703 20 30 AFEDHN C[C@H](CC#N)NCCCC1CCCC1 219415904 344423470 /nfs/dbraw/zinc/42/34/70/344423470.db2.gz MDEVTTALXPBWKL-LLVKDONJSA-N 0 3 194.322 2.849 20 30 AFEDHN C[C@@H](CC#N)NCCCC1CCCC1 219415832 344423484 /nfs/dbraw/zinc/42/34/84/344423484.db2.gz MDEVTTALXPBWKL-NSHDSACASA-N 0 3 194.322 2.849 20 30 AFEDHN C[C@H](C#N)CNC1C[C@H](C)C[C@@H](C)C1 219625654 344426106 /nfs/dbraw/zinc/42/61/06/344426106.db2.gz DHMDYBLYNBYNTH-GMTAPVOTSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CC[C@@H](C)[C@@H](C)C1 220677485 344434508 /nfs/dbraw/zinc/43/45/08/344434508.db2.gz FSRMQWHCVUJTGF-WISYIIOYSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1C[C@@H](C)CC[C@@H]1C 222060913 344448271 /nfs/dbraw/zinc/44/82/71/344448271.db2.gz PJTRTMGHBFEJNF-WHOHXGKFSA-N 0 3 194.322 2.560 20 30 AFEDHN CC[C@H](CC#N)N[C@H]1CCC[C@@H](C)C1 222518507 344453312 /nfs/dbraw/zinc/45/33/12/344453312.db2.gz PKRRNVGIRMIIOE-UTUOFQBUSA-N 0 3 194.322 2.847 20 30 AFEDHN C[C@H](C#N)CNC[C@H]1CCC[C@@H](C)C1 227553639 344534374 /nfs/dbraw/zinc/53/43/74/344534374.db2.gz JOCSZRURKPFCLY-UTUOFQBUSA-N 0 3 194.322 2.562 20 30 AFEDHN C[C@H](C#N)CNC[C@@H]1CCC[C@@H](C)C1 227553633 344534535 /nfs/dbraw/zinc/53/45/35/344534535.db2.gz JOCSZRURKPFCLY-IJLUTSLNSA-N 0 3 194.322 2.562 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CCCCC[C@@H]1C 227922474 344550497 /nfs/dbraw/zinc/55/04/97/344550497.db2.gz JDMOMXLNCKQTOX-GRYCIOLGSA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)C(CNC[C@@H](C)C#N)C(C)C 229551835 344602650 /nfs/dbraw/zinc/60/26/50/344602650.db2.gz PIMYACNZRQCBPS-NSHDSACASA-N 0 3 196.338 2.664 20 30 AFEDHN CC(C)C(CNC[C@H](C)C#N)C(C)C 229551844 344602958 /nfs/dbraw/zinc/60/29/58/344602958.db2.gz PIMYACNZRQCBPS-LLVKDONJSA-N 0 3 196.338 2.664 20 30 AFEDHN CCC[C@@H](C)N(CC)C[C@@H](C)C#N 233275420 344699866 /nfs/dbraw/zinc/69/98/66/344699866.db2.gz LJKBHLXQHVNCNU-WDEREUQCSA-N 0 3 182.311 2.657 20 30 AFEDHN CCC[C@H](C)N(CC)C[C@@H](C)C#N 233333568 344700650 /nfs/dbraw/zinc/70/06/50/344700650.db2.gz LJKBHLXQHVNCNU-QWRGUYRKSA-N 0 3 182.311 2.657 20 30 AFEDHN C[C@H](C#N)CN[C@H]1CC(C)(C)C[C@@H]1C 235120640 344733976 /nfs/dbraw/zinc/73/39/76/344733976.db2.gz BKKBKFZKDOIJAO-VWYCJHECSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CC(C)(C)C[C@@H]1C 235142705 344734385 /nfs/dbraw/zinc/73/43/85/344734385.db2.gz BKKBKFZKDOIJAO-OUAUKWLOSA-N 0 3 194.322 2.560 20 30 AFEDHN CC(C)C[C@@H](C)N(C)C[C@H](C)C#N 251460420 344853992 /nfs/dbraw/zinc/85/39/92/344853992.db2.gz YSDANTMJQMLIKR-GHMZBOCLSA-N 0 3 182.311 2.512 20 30 AFEDHN CC(C)C[C@H](C)N(C)C[C@H](C)C#N 251460422 344854114 /nfs/dbraw/zinc/85/41/14/344854114.db2.gz YSDANTMJQMLIKR-MNOVXSKESA-N 0 3 182.311 2.512 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CC[C@@H](C)[C@H](C)C1 251653566 344863665 /nfs/dbraw/zinc/86/36/65/344863665.db2.gz FSRMQWHCVUJTGF-DDHJBXDOSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CC[C@H](C)[C@@H](C)C1 251653570 344863674 /nfs/dbraw/zinc/86/36/74/344863674.db2.gz FSRMQWHCVUJTGF-NOOOWODRSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CC[C@H](C)[C@H](C)C1 251653574 344863753 /nfs/dbraw/zinc/86/37/53/344863753.db2.gz FSRMQWHCVUJTGF-WRWGMCAJSA-N 0 3 194.322 2.560 20 30 AFEDHN CC[C@H](C)[C@@H](C)N[C@H](CC)CC#N 251663542 344864173 /nfs/dbraw/zinc/86/41/73/344864173.db2.gz BYVMKGJJQKQYPP-HBNTYKKESA-N 0 3 182.311 2.703 20 30 AFEDHN CC[C@H](C)[C@H](C)N[C@H](CC)CC#N 251663534 344864271 /nfs/dbraw/zinc/86/42/71/344864271.db2.gz BYVMKGJJQKQYPP-GARJFASQSA-N 0 3 182.311 2.703 20 30 AFEDHN CC[C@H](CC#N)N[C@@H](C)[C@H](C)CC 251663546 344864323 /nfs/dbraw/zinc/86/43/23/344864323.db2.gz BYVMKGJJQKQYPP-OUAUKWLOSA-N 0 3 182.311 2.703 20 30 AFEDHN CC[C@H](CC#N)N[C@H](C)[C@H](C)CC 251663538 344864565 /nfs/dbraw/zinc/86/45/65/344864565.db2.gz BYVMKGJJQKQYPP-GMTAPVOTSA-N 0 3 182.311 2.703 20 30 AFEDHN C[C@H](C#N)CNC[C@H]1CCC[C@H](C)C1 251746369 344870231 /nfs/dbraw/zinc/87/02/31/344870231.db2.gz JOCSZRURKPFCLY-TUAOUCFPSA-N 0 3 194.322 2.562 20 30 AFEDHN C[C@H](C#N)CNC[C@@H]1CCC[C@H](C)C1 251746368 344870311 /nfs/dbraw/zinc/87/03/11/344870311.db2.gz JOCSZRURKPFCLY-QJPTWQEYSA-N 0 3 194.322 2.562 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CC[C@H](C)C[C@H]1C 251752767 344870505 /nfs/dbraw/zinc/87/05/05/344870505.db2.gz DFZODBCAWSAOEZ-IRCOFANPSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CC[C@@H](C)C[C@H]1C 251752762 344870567 /nfs/dbraw/zinc/87/05/67/344870567.db2.gz DFZODBCAWSAOEZ-DDHJBXDOSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CNC1C[C@@H](C)C[C@H](C)C1 251753823 344870577 /nfs/dbraw/zinc/87/05/77/344870577.db2.gz DHMDYBLYNBYNTH-GARJFASQSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CC[C@H](C)C[C@@H]1C 251752769 344870618 /nfs/dbraw/zinc/87/06/18/344870618.db2.gz DFZODBCAWSAOEZ-WHOHXGKFSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1C[C@@H](C)C[C@@H](C)C1 251753825 344870882 /nfs/dbraw/zinc/87/08/82/344870882.db2.gz DHMDYBLYNBYNTH-KXNHARMFSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H]1C[C@@H](C)C[C@H](NC[C@@H](C)C#N)C1 251753830 344870901 /nfs/dbraw/zinc/87/09/01/344870901.db2.gz DHMDYBLYNBYNTH-WHOHXGKFSA-N 0 3 194.322 2.560 20 30 AFEDHN CC[C@@H]1CCC[C@H](NC[C@H](C)C#N)C1 251902920 344879389 /nfs/dbraw/zinc/87/93/89/344879389.db2.gz WZYJHXJRXRJZCM-UTUOFQBUSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@@H]1CCC[C@@H](NC[C@H](C)C#N)C1 251902919 344879581 /nfs/dbraw/zinc/87/95/81/344879581.db2.gz WZYJHXJRXRJZCM-IJLUTSLNSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@H](C)C[C@@H](CC)NC[C@H](C)C#N 252032170 344883230 /nfs/dbraw/zinc/88/32/30/344883230.db2.gz ZMORGBMTEPZZAT-QJPTWQEYSA-N 0 3 196.338 2.950 20 30 AFEDHN CC[C@@H](C)CN(CC)C[C@H](C)C#N 252003626 344883373 /nfs/dbraw/zinc/88/33/73/344883373.db2.gz WMAUAVQKAJQFQA-GHMZBOCLSA-N 0 3 182.311 2.514 20 30 AFEDHN CC[C@H](C)CN(CC)C[C@H](C)C#N 252003627 344883466 /nfs/dbraw/zinc/88/34/66/344883466.db2.gz WMAUAVQKAJQFQA-WDEREUQCSA-N 0 3 182.311 2.514 20 30 AFEDHN CC[C@H](C)C[C@H](CC)NC[C@H](C)C#N 252032172 344883500 /nfs/dbraw/zinc/88/35/00/344883500.db2.gz ZMORGBMTEPZZAT-TUAOUCFPSA-N 0 3 196.338 2.950 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CCC[C@H](C)[C@H]1C 252113405 344886084 /nfs/dbraw/zinc/88/60/84/344886084.db2.gz ICMJLAFMTUBJLY-WRWGMCAJSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CCC[C@H](C)[C@@H]1C 252113404 344886148 /nfs/dbraw/zinc/88/61/48/344886148.db2.gz ICMJLAFMTUBJLY-NOOOWODRSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@H]1CCCCC[C@H]1C 252119633 344886728 /nfs/dbraw/zinc/88/67/28/344886728.db2.gz JDMOMXLNCKQTOX-UTUOFQBUSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CCCCC[C@H]1C 252119632 344886816 /nfs/dbraw/zinc/88/68/16/344886816.db2.gz JDMOMXLNCKQTOX-IJLUTSLNSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1C[C@H](C)CC[C@H]1C 252157711 344888970 /nfs/dbraw/zinc/88/89/70/344888970.db2.gz PJTRTMGHBFEJNF-DDHJBXDOSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1C[C@@H](C)CC[C@H]1C 252157713 344889126 /nfs/dbraw/zinc/88/91/26/344889126.db2.gz PJTRTMGHBFEJNF-IRCOFANPSA-N 0 3 194.322 2.560 20 30 AFEDHN C[C@H]1C[C@@H](C)C[C@H](N[C@@H](C)CC#N)C1 252205833 344891869 /nfs/dbraw/zinc/89/18/69/344891869.db2.gz XDKIGAAPRLBGMI-WHOHXGKFSA-N 0 3 194.322 2.703 20 30 AFEDHN C[C@H](C#N)CNC[C@@H]1CCCC[C@H]1C 252206212 344892037 /nfs/dbraw/zinc/89/20/37/344892037.db2.gz VEFCEASBEROAND-UTUOFQBUSA-N 0 3 194.322 2.562 20 30 AFEDHN C[C@H](C#N)CNC[C@H]1CCCC[C@H]1C 252206211 344892240 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/nfs/dbraw/zinc/20/20/49/345202049.db2.gz KWFRMCGGYPWSEQ-UHFFFAOYSA-N 0 3 193.315 2.682 20 30 AFEDHN N#CCCN1CCCCCCCC1 306347485 345221286 /nfs/dbraw/zinc/22/12/86/345221286.db2.gz QWKSXHWHIRNVLM-UHFFFAOYSA-N 0 3 180.295 2.556 20 30 AFEDHN C=C(Cl)CN1CC2CCC1CC2 306491812 345364155 /nfs/dbraw/zinc/36/41/55/345364155.db2.gz MRGUXEGAZPWJQI-UHFFFAOYSA-N 0 3 185.698 2.613 20 30 AFEDHN C=C(Cl)CN1CCCCCC1 306612016 345486165 /nfs/dbraw/zinc/48/61/65/345486165.db2.gz HTIBQZNQVLOLGZ-UHFFFAOYSA-N 0 3 173.687 2.615 20 30 AFEDHN C=C(C)CCN1CCC(F)(F)CC1 306615145 345488867 /nfs/dbraw/zinc/48/88/67/345488867.db2.gz MVGDKODWHFTWPH-UHFFFAOYSA-N 0 3 189.249 2.684 20 30 AFEDHN C=C(Cl)CN1C[C@H]2CCCC[C@H]2C1 306637008 345505030 /nfs/dbraw/zinc/50/50/30/345505030.db2.gz AYZSVNOTALNCMX-PHIMTYICSA-N 0 3 199.725 2.861 20 30 AFEDHN CC(C)C[C@H](C)N1CCC[C@H](C#N)C1 306645607 345514825 /nfs/dbraw/zinc/51/48/25/345514825.db2.gz ASXFXRVZGAVEHY-NWDGAFQWSA-N 0 3 194.322 2.657 20 30 AFEDHN CC(C)C[C@@H](C)N1CCC[C@@H](C#N)C1 306645594 345514945 /nfs/dbraw/zinc/51/49/45/345514945.db2.gz ASXFXRVZGAVEHY-NEPJUHHUSA-N 0 3 194.322 2.657 20 30 AFEDHN CC(C)C[C@H](C)N1CCC[C@@H](C#N)C1 306645620 345514961 /nfs/dbraw/zinc/51/49/61/345514961.db2.gz ASXFXRVZGAVEHY-RYUDHWBXSA-N 0 3 194.322 2.657 20 30 AFEDHN CC(C)C[C@@H](C)N1CCC[C@H](C#N)C1 306645634 345515111 /nfs/dbraw/zinc/51/51/11/345515111.db2.gz ASXFXRVZGAVEHY-VXGBXAGGSA-N 0 3 194.322 2.657 20 30 AFEDHN C=C(Cl)CN1CCCC[C@@H](C)C1 306678315 345540474 /nfs/dbraw/zinc/54/04/74/345540474.db2.gz AFKQFLXSCUCEIQ-SECBINFHSA-N 0 3 187.714 2.861 20 30 AFEDHN C=C(Cl)CN1CCCC[C@H](C)C1 306678319 345540544 /nfs/dbraw/zinc/54/05/44/345540544.db2.gz AFKQFLXSCUCEIQ-VIFPVBQESA-N 0 3 187.714 2.861 20 30 AFEDHN C=C(Cl)CN[C@H]1CCC1(C)C 306706433 345560083 /nfs/dbraw/zinc/56/00/83/345560083.db2.gz KKBKMBOIOMKKSO-QMMMGPOBSA-N 0 3 173.687 2.517 20 30 AFEDHN C=C(Cl)CN[C@@H]1CCC1(C)C 306706432 345560141 /nfs/dbraw/zinc/56/01/41/345560141.db2.gz 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/nfs/dbraw/zinc/80/08/12/345800812.db2.gz LDXMLEBRSIOAKX-UHFFFAOYSA-N 0 3 187.286 2.535 20 30 AFEDHN C=C(Cl)CNC1CC(C)(C)C1 307528256 346093083 /nfs/dbraw/zinc/09/30/83/346093083.db2.gz GKPMXSUCVIBTOO-UHFFFAOYSA-N 0 3 173.687 2.517 20 30 AFEDHN C#CCCN(Cc1ccccc1)C1CC1 307735352 346210621 /nfs/dbraw/zinc/21/06/21/346210621.db2.gz XKNYARVURLMPPL-UHFFFAOYSA-N 0 3 199.297 2.674 20 30 AFEDHN C=C(C)CN(C)CCSC(C)C 307958644 346241341 /nfs/dbraw/zinc/24/13/41/346241341.db2.gz UBLFHJMBVPRVSW-UHFFFAOYSA-N 0 3 187.352 2.636 20 30 AFEDHN C=CCCN(C)Cc1cccs1 307977138 346246442 /nfs/dbraw/zinc/24/64/42/346246442.db2.gz MDSYENRBSRQERM-UHFFFAOYSA-N 0 3 181.304 2.756 20 30 AFEDHN C=CCCCCN[C@H](CC)CC#N 308126225 346257647 /nfs/dbraw/zinc/25/76/47/346257647.db2.gz BDEYTHOTHWCTDB-LLVKDONJSA-N 0 3 180.295 2.625 20 30 AFEDHN C=CCCCCN[C@@H](CC)CC#N 308126226 346257769 /nfs/dbraw/zinc/25/77/69/346257769.db2.gz BDEYTHOTHWCTDB-NSHDSACASA-N 0 3 180.295 2.625 20 30 AFEDHN C[C@H](CC#N)NCCCC(C)(C)C 308130285 346258249 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/nfs/dbraw/zinc/31/23/61/346312361.db2.gz AWDAKBVSWLRJPS-NSHDSACASA-N 0 3 196.338 2.952 20 30 AFEDHN CCCC[C@H](C)[C@@H](C)NC[C@H](C)C#N 308587079 346313552 /nfs/dbraw/zinc/31/35/52/346313552.db2.gz ITEJKPORNIYQPW-GRYCIOLGSA-N 0 3 196.338 2.950 20 30 AFEDHN CCCC[C@H](C)[C@H](C)NC[C@H](C)C#N 308587111 346313752 /nfs/dbraw/zinc/31/37/52/346313752.db2.gz ITEJKPORNIYQPW-WOPDTQHZSA-N 0 3 196.338 2.950 20 30 AFEDHN CCCC[C@H](C)[C@@H](C)NC[C@@H](C)C#N 308587089 346313791 /nfs/dbraw/zinc/31/37/91/346313791.db2.gz ITEJKPORNIYQPW-SDDRHHMPSA-N 0 3 196.338 2.950 20 30 AFEDHN CCCC[C@H](C)[C@H](C)NC[C@@H](C)C#N 308587100 346313913 /nfs/dbraw/zinc/31/39/13/346313913.db2.gz ITEJKPORNIYQPW-SRVKXCTJSA-N 0 3 196.338 2.950 20 30 AFEDHN CCCC(CCC)NCC1(C#N)CC1 308593562 346314653 /nfs/dbraw/zinc/31/46/53/346314653.db2.gz LJAIHASBPQYWOW-UHFFFAOYSA-N 0 3 194.322 2.849 20 30 AFEDHN CCCC[C@@H]1CCC[C@H]1NCCC#N 308613582 346315108 /nfs/dbraw/zinc/31/51/08/346315108.db2.gz RGGLRMOHGBWFLE-VXGBXAGGSA-N 0 3 194.322 2.849 20 30 AFEDHN CCCC[C@H]1CCC[C@@H]1NCCC#N 308613574 346315239 /nfs/dbraw/zinc/31/52/39/346315239.db2.gz RGGLRMOHGBWFLE-RYUDHWBXSA-N 0 3 194.322 2.849 20 30 AFEDHN CCCC[C@@H]1CCC[C@@H]1NCCC#N 308613556 346315426 /nfs/dbraw/zinc/31/54/26/346315426.db2.gz RGGLRMOHGBWFLE-NEPJUHHUSA-N 0 3 194.322 2.849 20 30 AFEDHN CCCC[C@H]1CCC[C@H]1NCCC#N 308613564 346315449 /nfs/dbraw/zinc/31/54/49/346315449.db2.gz RGGLRMOHGBWFLE-NWDGAFQWSA-N 0 3 194.322 2.849 20 30 AFEDHN CC(C)=CCC[C@H](C)NC[C@@H](C)C#N 308635104 346315755 /nfs/dbraw/zinc/31/57/55/346315755.db2.gz CDWJYHYRFSBPIU-RYUDHWBXSA-N 0 3 194.322 2.871 20 30 AFEDHN CC(C)=CCC[C@H](C)NC[C@H](C)C#N 308635099 346315804 /nfs/dbraw/zinc/31/58/04/346315804.db2.gz CDWJYHYRFSBPIU-NEPJUHHUSA-N 0 3 194.322 2.871 20 30 AFEDHN CC(C)=CCC[C@@H](C)NC[C@@H](C)C#N 308635102 346315998 /nfs/dbraw/zinc/31/59/98/346315998.db2.gz CDWJYHYRFSBPIU-NWDGAFQWSA-N 0 3 194.322 2.871 20 30 AFEDHN C=CCC[C@@H](CCC)NC[C@@H](C)C#N 308627575 346316138 /nfs/dbraw/zinc/31/61/38/346316138.db2.gz XHAWPFKMKAZTCF-NWDGAFQWSA-N 0 3 194.322 2.871 20 30 AFEDHN C=CCC[C@H](CCC)NC[C@@H](C)C#N 308627576 346316142 /nfs/dbraw/zinc/31/61/42/346316142.db2.gz XHAWPFKMKAZTCF-RYUDHWBXSA-N 0 3 194.322 2.871 20 30 AFEDHN C=CCC[C@H](CCC)NC[C@H](C)C#N 308627574 346316201 /nfs/dbraw/zinc/31/62/01/346316201.db2.gz XHAWPFKMKAZTCF-NEPJUHHUSA-N 0 3 194.322 2.871 20 30 AFEDHN CC(C)=CCC[C@@H](C)NC[C@H](C)C#N 308635107 346316218 /nfs/dbraw/zinc/31/62/18/346316218.db2.gz CDWJYHYRFSBPIU-VXGBXAGGSA-N 0 3 194.322 2.871 20 30 AFEDHN C=CCC[C@@H](CCC)NC[C@H](C)C#N 308627577 346316231 /nfs/dbraw/zinc/31/62/31/346316231.db2.gz XHAWPFKMKAZTCF-VXGBXAGGSA-N 0 3 194.322 2.871 20 30 AFEDHN C[C@@H](CCC1CC1)NCC(C)(C)C#N 308641442 346316754 /nfs/dbraw/zinc/31/67/54/346316754.db2.gz DYDNFAPWJZWYBS-JTQLQIEISA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](CCC1CC1)NCC(C)(C)C#N 308641443 346316999 /nfs/dbraw/zinc/31/69/99/346316999.db2.gz DYDNFAPWJZWYBS-SNVBAGLBSA-N 0 3 194.322 2.704 20 30 AFEDHN C=CCC[C@@H](CC)NCC1(C#N)CC1 308744524 346318955 /nfs/dbraw/zinc/31/89/55/346318955.db2.gz QRRLCXPDLLVNTA-LLVKDONJSA-N 0 3 192.306 2.625 20 30 AFEDHN C=CCC[C@H](CC)NCC1(C#N)CC1 308744527 346319067 /nfs/dbraw/zinc/31/90/67/346319067.db2.gz QRRLCXPDLLVNTA-NSHDSACASA-N 0 3 192.306 2.625 20 30 AFEDHN CC(C)(CNCCC#N)C1=CCCC1 308764690 346319260 /nfs/dbraw/zinc/31/92/60/346319260.db2.gz FPTPUSXYPQWITO-UHFFFAOYSA-N 0 3 192.306 2.626 20 30 AFEDHN CC#CCNC1(c2ccccc2)CCC1 309017621 346319866 /nfs/dbraw/zinc/31/98/66/346319866.db2.gz VFKZEIDOGMHAFL-UHFFFAOYSA-N 0 3 199.297 2.679 20 30 AFEDHN CCC[C@H](NCCC#N)C1CCCC1 313384745 346320939 /nfs/dbraw/zinc/32/09/39/346320939.db2.gz GJPIMCZQRHWLKM-LBPRGKRZSA-N 0 3 194.322 2.849 20 30 AFEDHN CCC[C@@H](NCCC#N)C1CCCC1 313384743 346321072 /nfs/dbraw/zinc/32/10/72/346321072.db2.gz GJPIMCZQRHWLKM-GFCCVEGCSA-N 0 3 194.322 2.849 20 30 AFEDHN CC[C@H](C)[C@@H](C)N(CCC#N)C1CC1 320083537 346322377 /nfs/dbraw/zinc/32/23/77/346322377.db2.gz 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CC[C@H](NCC(C)(C)C#N)[C@@H]1C[C@@H]1C 321094600 346322986 /nfs/dbraw/zinc/32/29/86/346322986.db2.gz NXSNEUPNPFTIOP-AXFHLTTASA-N 0 3 194.322 2.560 20 30 AFEDHN CCC[C@H](NC[C@@H](C)C#N)C1CCC1 322371777 346323278 /nfs/dbraw/zinc/32/32/78/346323278.db2.gz JOAFMIJVQVXTIE-JQWIXIFHSA-N 0 3 194.322 2.704 20 30 AFEDHN CCC[C@H](NC[C@H](C)C#N)C1CCC1 322371781 346323468 /nfs/dbraw/zinc/32/34/68/346323468.db2.gz JOAFMIJVQVXTIE-PWSUYJOCSA-N 0 3 194.322 2.704 20 30 AFEDHN CCC[C@@H](NC[C@H](C)C#N)C1CCC1 322371782 346323610 /nfs/dbraw/zinc/32/36/10/346323610.db2.gz JOAFMIJVQVXTIE-ZYHUDNBSSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@@H](CC#N)N[C@@H](CC)C1CCC1 322401394 346323653 /nfs/dbraw/zinc/32/36/53/346323653.db2.gz SBVRUSLGJHNXPV-RYUDHWBXSA-N 0 3 194.322 2.847 20 30 AFEDHN CCC[C@@H](NC[C@@H](C)C#N)C1CCC1 322371774 346323682 /nfs/dbraw/zinc/32/36/82/346323682.db2.gz JOAFMIJVQVXTIE-CMPLNLGQSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@H](N[C@H](CC)CC#N)C1CCC1 322401392 346323710 /nfs/dbraw/zinc/32/37/10/346323710.db2.gz SBVRUSLGJHNXPV-NEPJUHHUSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@H](NCC(C)(C)C#N)C1CCC1 322368557 346323722 /nfs/dbraw/zinc/32/37/22/346323722.db2.gz IUIPJNGUBSRGEA-NSHDSACASA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@H](CC#N)N[C@H](CC)C1CCC1 322401395 346323752 /nfs/dbraw/zinc/32/37/52/346323752.db2.gz SBVRUSLGJHNXPV-VXGBXAGGSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@@H](CC#N)N[C@H](CC)C1CCC1 322401393 346323764 /nfs/dbraw/zinc/32/37/64/346323764.db2.gz SBVRUSLGJHNXPV-NWDGAFQWSA-N 0 3 194.322 2.847 20 30 AFEDHN CC[C@@H](NCC(C)(C)C#N)C1CCC1 322368556 346323865 /nfs/dbraw/zinc/32/38/65/346323865.db2.gz IUIPJNGUBSRGEA-LLVKDONJSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H]1CCCCCN1CC1(C#N)CC1 335729427 346416501 /nfs/dbraw/zinc/41/65/01/346416501.db2.gz OLBPPVJTZIHQPZ-NSHDSACASA-N 0 3 192.306 2.555 20 30 AFEDHN CC1=CC[C@H](NCC(C)(C)C#N)CC1 335944356 346429687 /nfs/dbraw/zinc/42/96/87/346429687.db2.gz LKMZKTIPRONTSG-NSHDSACASA-N 0 3 192.306 2.625 20 30 AFEDHN CC1=CC[C@@H](NCC(C)(C)C#N)CC1 335944355 346429980 /nfs/dbraw/zinc/42/99/80/346429980.db2.gz LKMZKTIPRONTSG-LLVKDONJSA-N 0 3 192.306 2.625 20 30 AFEDHN CC(C)C[C@@H](C)CN[C@@H](C)CC#N 379386566 346511892 /nfs/dbraw/zinc/51/18/92/346511892.db2.gz YDFRNSVKZHCEJQ-MNOVXSKESA-N 0 3 182.311 2.560 20 30 AFEDHN CC(C)C[C@H](C)CN[C@@H](C)CC#N 379386567 346511912 /nfs/dbraw/zinc/51/19/12/346511912.db2.gz YDFRNSVKZHCEJQ-QWRGUYRKSA-N 0 3 182.311 2.560 20 30 AFEDHN CC(C)C[C@@H](C)CN[C@H](C)CC#N 379386565 346511919 /nfs/dbraw/zinc/51/19/19/346511919.db2.gz YDFRNSVKZHCEJQ-GHMZBOCLSA-N 0 3 182.311 2.560 20 30 AFEDHN CC(C)C[C@H](C)CN[C@H](C)CC#N 379386568 346512009 /nfs/dbraw/zinc/51/20/09/346512009.db2.gz YDFRNSVKZHCEJQ-WDEREUQCSA-N 0 3 182.311 2.560 20 30 AFEDHN C=CCN(CC=C)CCSC(C)C 379389506 346513480 /nfs/dbraw/zinc/51/34/80/346513480.db2.gz LUCMDYXRRQZTAY-UHFFFAOYSA-N 0 3 199.363 2.802 20 30 AFEDHN C[C@H](CNCC(C)(C)C#N)C(C)(C)C 379508034 346524206 /nfs/dbraw/zinc/52/42/06/346524206.db2.gz NWRPXRMTHJHXIJ-SNVBAGLBSA-N 0 3 196.338 2.808 20 30 AFEDHN C[C@@H](CNCC(C)(C)C#N)C(C)(C)C 379508032 346524384 /nfs/dbraw/zinc/52/43/84/346524384.db2.gz NWRPXRMTHJHXIJ-JTQLQIEISA-N 0 3 196.338 2.808 20 30 AFEDHN CCCC[C@H](CC)NCC1(C#N)CC1 379586794 346525774 /nfs/dbraw/zinc/52/57/74/346525774.db2.gz RLLGMBWQZMHWBZ-NSHDSACASA-N 0 3 194.322 2.849 20 30 AFEDHN CCCC[C@@H](CC)NCC1(C#N)CC1 379586793 346525826 /nfs/dbraw/zinc/52/58/26/346525826.db2.gz RLLGMBWQZMHWBZ-LLVKDONJSA-N 0 3 194.322 2.849 20 30 AFEDHN CC(C)[C@H]1CCC[C@@H]1NC[C@H](C)C#N 379597600 346526349 /nfs/dbraw/zinc/52/63/49/346526349.db2.gz GOTNHCFGGLPVIG-UTUOFQBUSA-N 0 3 194.322 2.560 20 30 AFEDHN CC(C)[C@@H]1CCC[C@H]1NC[C@H](C)C#N 379597598 346526360 /nfs/dbraw/zinc/52/63/60/346526360.db2.gz GOTNHCFGGLPVIG-GRYCIOLGSA-N 0 3 194.322 2.560 20 30 AFEDHN CC(C)[C@H]1CCC[C@H]1NC[C@H](C)C#N 379597599 346526404 /nfs/dbraw/zinc/52/64/04/346526404.db2.gz GOTNHCFGGLPVIG-IJLUTSLNSA-N 0 3 194.322 2.560 20 30 AFEDHN CC(C)C[C@@H](C)CNCC1(C#N)CC1 379596533 346526597 /nfs/dbraw/zinc/52/65/97/346526597.db2.gz FRCIVNNHEMPFCT-LLVKDONJSA-N 0 3 194.322 2.562 20 30 AFEDHN CC(C)[C@@H]1CCC[C@@H]1NC[C@H](C)C#N 379597601 346526851 /nfs/dbraw/zinc/52/68/51/346526851.db2.gz GOTNHCFGGLPVIG-WOPDTQHZSA-N 0 3 194.322 2.560 20 30 AFEDHN CC(C)C[C@H](C)CNCC1(C#N)CC1 379596534 346526861 /nfs/dbraw/zinc/52/68/61/346526861.db2.gz FRCIVNNHEMPFCT-NSHDSACASA-N 0 3 194.322 2.562 20 30 AFEDHN C[C@@H](C#N)CN[C@H](C)CC1CCCC1 379647869 346527959 /nfs/dbraw/zinc/52/79/59/346527959.db2.gz BCVOVTKEHZRHSJ-WDEREUQCSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H](CNCCC#N)C1CCCCC1 379622707 346528038 /nfs/dbraw/zinc/52/80/38/346528038.db2.gz HHWLNSQVLXRDNS-NSHDSACASA-N 0 3 194.322 2.706 20 30 AFEDHN C[C@H](C#N)CN[C@H](C)CC1CCCC1 379647866 346528082 /nfs/dbraw/zinc/52/80/82/346528082.db2.gz BCVOVTKEHZRHSJ-GHMZBOCLSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](CNCCC#N)C1CCCCC1 379622706 346528220 /nfs/dbraw/zinc/52/82/20/346528220.db2.gz HHWLNSQVLXRDNS-LLVKDONJSA-N 0 3 194.322 2.706 20 30 AFEDHN CCC(CC)(CC)NCC1(C#N)CC1 379657260 346528677 /nfs/dbraw/zinc/52/86/77/346528677.db2.gz MHYFRXQENONFHY-UHFFFAOYSA-N 0 3 194.322 2.849 20 30 AFEDHN C=CCN(CC=C)CC1(SC)CC1 388256699 346548782 /nfs/dbraw/zinc/54/87/82/346548782.db2.gz ZRCLESFZBCKKHO-UHFFFAOYSA-N 0 3 197.347 2.556 20 30 AFEDHN C=CCCN(C)Cc1ccc(C)o1 388589843 346559652 /nfs/dbraw/zinc/55/96/52/346559652.db2.gz KUIQKICXFNIGPO-UHFFFAOYSA-N 0 3 179.263 2.596 20 30 AFEDHN C=CCCCN(C)CCC(F)(F)F 388707536 346564432 /nfs/dbraw/zinc/56/44/32/346564432.db2.gz OSIPBWVRYTWZLJ-UHFFFAOYSA-N 0 3 195.228 2.837 20 30 AFEDHN C=CCC[C@@H](CC)NCC(C)(C)C#N 388894328 346568796 /nfs/dbraw/zinc/56/87/96/346568796.db2.gz QCENMTCLYZDBJC-LLVKDONJSA-N 0 3 194.322 2.871 20 30 AFEDHN C=CCC[C@H](CC)NCC(C)(C)C#N 388894330 346569330 /nfs/dbraw/zinc/56/93/30/346569330.db2.gz QCENMTCLYZDBJC-NSHDSACASA-N 0 3 194.322 2.871 20 30 AFEDHN CC(C)CC[C@H](C)NCC1(C#N)CC1 389231828 346570761 /nfs/dbraw/zinc/57/07/61/346570761.db2.gz UGKIZKWIQFENPH-NSHDSACASA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)CC[C@@H](C)NCC1(C#N)CC1 389231827 346571009 /nfs/dbraw/zinc/57/10/09/346571009.db2.gz UGKIZKWIQFENPH-LLVKDONJSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H](CNCC1(C#N)CC1)C(C)(C)C 389348441 346572294 /nfs/dbraw/zinc/57/22/94/346572294.db2.gz NAAYHGOTHZNCIC-JTQLQIEISA-N 0 3 194.322 2.562 20 30 AFEDHN C[C@H](CNCC1(C#N)CC1)C(C)(C)C 389348442 346572315 /nfs/dbraw/zinc/57/23/15/346572315.db2.gz NAAYHGOTHZNCIC-SNVBAGLBSA-N 0 3 194.322 2.562 20 30 AFEDHN C=CCNC1(c2ccccc2)CCC1 393667716 346580459 /nfs/dbraw/zinc/58/04/59/346580459.db2.gz OBTSQHQTGVBOME-UHFFFAOYSA-N 0 3 187.286 2.841 20 30 AFEDHN CC(C)C(NCC1(C#N)CC1)C(C)C 393674417 346580529 /nfs/dbraw/zinc/58/05/29/346580529.db2.gz RQCLMQWNHHQXOO-UHFFFAOYSA-N 0 3 194.322 2.560 20 30 AFEDHN CC[C@H](NC[C@@H](C)C#N)C1CCCC1 395777696 346587337 /nfs/dbraw/zinc/58/73/37/346587337.db2.gz WGRKQQGZILDQDV-JQWIXIFHSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@@H](NC[C@H](C)C#N)C1CCCC1 395777698 346587641 /nfs/dbraw/zinc/58/76/41/346587641.db2.gz WGRKQQGZILDQDV-ZYHUDNBSSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@H](NC[C@H](C)C#N)C1CCCC1 395777697 346587833 /nfs/dbraw/zinc/58/78/33/346587833.db2.gz WGRKQQGZILDQDV-PWSUYJOCSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@@H](NC[C@@H](C)C#N)C1CCCC1 395777695 346587903 /nfs/dbraw/zinc/58/79/03/346587903.db2.gz WGRKQQGZILDQDV-CMPLNLGQSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@@H](CC#N)NCCC=C(C)C 397708333 346592841 /nfs/dbraw/zinc/59/28/41/346592841.db2.gz NXJQNAOIMWBYSR-NSHDSACASA-N 0 3 180.295 2.625 20 30 AFEDHN CCN(CCC1CCC1)C[C@@H](C)C#N 398780321 346597166 /nfs/dbraw/zinc/59/71/66/346597166.db2.gz OOAWXNKCXGWBAE-NSHDSACASA-N 0 3 194.322 2.658 20 30 AFEDHN CCN(CCC1CCC1)C[C@H](C)C#N 398780319 346597412 /nfs/dbraw/zinc/59/74/12/346597412.db2.gz OOAWXNKCXGWBAE-LLVKDONJSA-N 0 3 194.322 2.658 20 30 AFEDHN C[C@H](CN(C)[C@H](C)CC#N)C(C)(C)C 399706240 346599436 /nfs/dbraw/zinc/59/94/36/346599436.db2.gz VXFDNRUBEYGKEL-GHMZBOCLSA-N 0 3 196.338 2.903 20 30 AFEDHN C[C@H](CC#N)N(C)C[C@H](C)C(C)(C)C 399706243 346599551 /nfs/dbraw/zinc/59/95/51/346599551.db2.gz VXFDNRUBEYGKEL-WDEREUQCSA-N 0 3 196.338 2.903 20 30 AFEDHN C[C@H](C#N)CN(C)C[C@@H](C)C(C)(C)C 399709852 346599665 /nfs/dbraw/zinc/59/96/65/346599665.db2.gz XPDSLLGQZDQWSE-GHMZBOCLSA-N 0 3 196.338 2.760 20 30 AFEDHN C[C@@H](C#N)CN(C)C[C@H](C)C(C)(C)C 399709854 346599742 /nfs/dbraw/zinc/59/97/42/346599742.db2.gz XPDSLLGQZDQWSE-QWRGUYRKSA-N 0 3 196.338 2.760 20 30 AFEDHN C[C@@H](CC#N)N(C)C[C@@H](C)C(C)(C)C 399706241 346599783 /nfs/dbraw/zinc/59/97/83/346599783.db2.gz VXFDNRUBEYGKEL-MNOVXSKESA-N 0 3 196.338 2.903 20 30 AFEDHN C[C@H](C#N)CN(C)C[C@H](C)C(C)(C)C 399709853 346599826 /nfs/dbraw/zinc/59/98/26/346599826.db2.gz XPDSLLGQZDQWSE-MNOVXSKESA-N 0 3 196.338 2.760 20 30 AFEDHN C[C@H](CN(C)C[C@@H](C)C#N)C(C)(C)C 399709855 346599889 /nfs/dbraw/zinc/59/98/89/346599889.db2.gz XPDSLLGQZDQWSE-WDEREUQCSA-N 0 3 196.338 2.760 20 30 AFEDHN C[C@@H](CC#N)N(C)C[C@H](C)C(C)(C)C 399706242 346600009 /nfs/dbraw/zinc/60/00/09/346600009.db2.gz VXFDNRUBEYGKEL-QWRGUYRKSA-N 0 3 196.338 2.903 20 30 AFEDHN CCN(CCC#N)C[C@H]1CC=CCC1 402282681 346628823 /nfs/dbraw/zinc/62/88/23/346628823.db2.gz VACWCMMMOALODO-LBPRGKRZSA-N 0 3 192.306 2.578 20 30 AFEDHN C[C@H](CC#N)N(C)C[C@@H]1CC=CCC1 402309721 346628935 /nfs/dbraw/zinc/62/89/35/346628935.db2.gz ZTVOITNCUXBLIO-VXGBXAGGSA-N 0 3 192.306 2.577 20 30 AFEDHN C[C@@H](CC#N)N(C)C[C@H]1CC=CCC1 402309716 346628972 /nfs/dbraw/zinc/62/89/72/346628972.db2.gz ZTVOITNCUXBLIO-RYUDHWBXSA-N 0 3 192.306 2.577 20 30 AFEDHN CCN(CCC#N)C[C@@H]1CC=CCC1 402282679 346629153 /nfs/dbraw/zinc/62/91/53/346629153.db2.gz VACWCMMMOALODO-GFCCVEGCSA-N 0 3 192.306 2.578 20 30 AFEDHN C[C@H](CC#N)N(C)C[C@H]1CC=CCC1 402309701 346629304 /nfs/dbraw/zinc/62/93/04/346629304.db2.gz ZTVOITNCUXBLIO-NEPJUHHUSA-N 0 3 192.306 2.577 20 30 AFEDHN C[C@@H](CC#N)N(C)C[C@@H]1CC=CCC1 402309710 346629318 /nfs/dbraw/zinc/62/93/18/346629318.db2.gz ZTVOITNCUXBLIO-NWDGAFQWSA-N 0 3 192.306 2.577 20 30 AFEDHN C=CCN(C)Cc1ccc(CC)cc1 588799807 346767150 /nfs/dbraw/zinc/76/71/50/346767150.db2.gz RCIOUXHTCJBTNG-UHFFFAOYSA-N 0 3 189.302 2.867 20 30 AFEDHN C=CCN(C)Cc1ccc(C)cc1C 588901052 346767992 /nfs/dbraw/zinc/76/79/92/346767992.db2.gz MPMSXTCQJOEMJE-UHFFFAOYSA-N 0 3 189.302 2.921 20 30 AFEDHN CCC(CC)N(CC)CC1(C#N)CC1 588977368 346768390 /nfs/dbraw/zinc/76/83/90/346768390.db2.gz ZINSKGGDBFFMFO-UHFFFAOYSA-N 0 3 194.322 2.801 20 30 AFEDHN CCCC[C@@H](C)N(C)CC1(C#N)CC1 589310104 346770044 /nfs/dbraw/zinc/77/00/44/346770044.db2.gz GDOVEUNMWSQWPT-LLVKDONJSA-N 0 3 194.322 2.801 20 30 AFEDHN CCCC[C@H](C)N(C)CC1(C#N)CC1 589310105 346770464 /nfs/dbraw/zinc/77/04/64/346770464.db2.gz GDOVEUNMWSQWPT-NSHDSACASA-N 0 3 194.322 2.801 20 30 AFEDHN CCN(CC(C)(C)C)CC1(C#N)CC1 589752419 346772703 /nfs/dbraw/zinc/77/27/03/346772703.db2.gz AVYZZRADOUGULQ-UHFFFAOYSA-N 0 3 194.322 2.658 20 30 AFEDHN C=CCCCC[C@H](C)NC[C@@H](C)C#N 590648842 346785865 /nfs/dbraw/zinc/78/58/65/346785865.db2.gz GMJHETUPOZPOBD-RYUDHWBXSA-N 0 3 194.322 2.871 20 30 AFEDHN C=CCCCC[C@H](C)NC[C@H](C)C#N 590648840 346785971 /nfs/dbraw/zinc/78/59/71/346785971.db2.gz GMJHETUPOZPOBD-NEPJUHHUSA-N 0 3 194.322 2.871 20 30 AFEDHN C=CCCCC[C@@H](C)NC[C@@H](C)C#N 590648841 346786119 /nfs/dbraw/zinc/78/61/19/346786119.db2.gz GMJHETUPOZPOBD-NWDGAFQWSA-N 0 3 194.322 2.871 20 30 AFEDHN C=CCCCC[C@@H](C)NC[C@H](C)C#N 590648843 346786171 /nfs/dbraw/zinc/78/61/71/346786171.db2.gz GMJHETUPOZPOBD-VXGBXAGGSA-N 0 3 194.322 2.871 20 30 AFEDHN CC[C@@H](C)[C@H](C)NCC1(C#N)CCC1 590712794 346788593 /nfs/dbraw/zinc/78/85/93/346788593.db2.gz UIMZHGBDHBWRPS-MNOVXSKESA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@@H](C)[C@@H](C)NCC1(C#N)CCC1 590712793 346788715 /nfs/dbraw/zinc/78/87/15/346788715.db2.gz UIMZHGBDHBWRPS-GHMZBOCLSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@H](C)[C@H](C)NCC1(C#N)CCC1 590712795 346788953 /nfs/dbraw/zinc/78/89/53/346788953.db2.gz UIMZHGBDHBWRPS-QWRGUYRKSA-N 0 3 194.322 2.704 20 30 AFEDHN CC[C@H](C)[C@@H](C)NCC1(C#N)CCC1 590712796 346788944 /nfs/dbraw/zinc/78/89/44/346788944.db2.gz UIMZHGBDHBWRPS-WDEREUQCSA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)C[C@@]1(C)CCCN1CCC#N 590749329 346792700 /nfs/dbraw/zinc/79/27/00/346792700.db2.gz KKDIGCPQAKGIFL-GFCCVEGCSA-N 0 3 194.322 2.801 20 30 AFEDHN CC(C)C[C@]1(C)CCCN1CCC#N 590749330 346793172 /nfs/dbraw/zinc/79/31/72/346793172.db2.gz KKDIGCPQAKGIFL-LBPRGKRZSA-N 0 3 194.322 2.801 20 30 AFEDHN CCC1(NCC2(C#N)CC2)CCCC1 590749222 346793295 /nfs/dbraw/zinc/79/32/95/346793295.db2.gz UTAMGFVKJFQHCK-UHFFFAOYSA-N 0 3 192.306 2.603 20 30 AFEDHN CC[C@@H](CC#N)NC1CC2(CCC2)C1 590960181 346797692 /nfs/dbraw/zinc/79/76/92/346797692.db2.gz WQTDNJFOIWXUHN-JTQLQIEISA-N 0 3 192.306 2.601 20 30 AFEDHN CC[C@H](CC#N)NC1CC2(CCC2)C1 590960182 346797812 /nfs/dbraw/zinc/79/78/12/346797812.db2.gz WQTDNJFOIWXUHN-SNVBAGLBSA-N 0 3 192.306 2.601 20 30 AFEDHN CCCC[C@H](NCCC#N)C1CCC1 591026348 346801161 /nfs/dbraw/zinc/80/11/61/346801161.db2.gz QTTRHJLKOCTLNR-LBPRGKRZSA-N 0 3 194.322 2.849 20 30 AFEDHN CCCC[C@@H](NCCC#N)C1CCC1 591026347 346801284 /nfs/dbraw/zinc/80/12/84/346801284.db2.gz QTTRHJLKOCTLNR-GFCCVEGCSA-N 0 3 194.322 2.849 20 30 AFEDHN CCC[C@H]1CCCC[C@@H]1NCCC#N 591028380 346801483 /nfs/dbraw/zinc/80/14/83/346801483.db2.gz NXYRPPUNCLIDBB-RYUDHWBXSA-N 0 3 194.322 2.849 20 30 AFEDHN CCC[C@@H]1CCCC[C@@H]1NCCC#N 591028378 346801518 /nfs/dbraw/zinc/80/15/18/346801518.db2.gz NXYRPPUNCLIDBB-NEPJUHHUSA-N 0 3 194.322 2.849 20 30 AFEDHN CCC[C@@H]1CCCC[C@H]1NCCC#N 591028381 346801620 /nfs/dbraw/zinc/80/16/20/346801620.db2.gz NXYRPPUNCLIDBB-VXGBXAGGSA-N 0 3 194.322 2.849 20 30 AFEDHN C[C@H]1CCC[C@H]([C@H](C)NCCC#N)C1 591040861 346802887 /nfs/dbraw/zinc/80/28/87/346802887.db2.gz SKICGNOYECVOTM-SRVKXCTJSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H]1CCC[C@@H]([C@H](C)NCCC#N)C1 591040860 346803071 /nfs/dbraw/zinc/80/30/71/346803071.db2.gz SKICGNOYECVOTM-SDDRHHMPSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](NCCC#N)[C@@H]1CCC[C@@H](C)C1 591040859 346803138 /nfs/dbraw/zinc/80/31/38/346803138.db2.gz SKICGNOYECVOTM-GRYCIOLGSA-N 0 3 194.322 2.704 20 30 AFEDHN C=CCC[C@H](C)NCC1(C#N)CCC1 591357621 346811412 /nfs/dbraw/zinc/81/14/12/346811412.db2.gz IQNLQSADSOLNGH-NSHDSACASA-N 0 3 192.306 2.625 20 30 AFEDHN CC[C@H](NCC1(C#N)CCC1)C(C)C 591357649 346811542 /nfs/dbraw/zinc/81/15/42/346811542.db2.gz VHGKNGLWNQEJHG-NSHDSACASA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)C[C@@H](C)NCC1(C#N)CCC1 591357739 346811551 /nfs/dbraw/zinc/81/15/51/346811551.db2.gz NLYQQICWEYBWHS-LLVKDONJSA-N 0 3 194.322 2.704 20 30 AFEDHN CCCC[C@@H](C)NCC1(C#N)CCC1 591357628 346811591 /nfs/dbraw/zinc/81/15/91/346811591.db2.gz NCQWJFOOWPJVFX-LLVKDONJSA-N 0 3 194.322 2.849 20 30 AFEDHN CCC(CC)CNCC1(C#N)CCC1 591357751 346811730 /nfs/dbraw/zinc/81/17/30/346811730.db2.gz SDWXREAQDHOHHF-UHFFFAOYSA-N 0 3 194.322 2.706 20 30 AFEDHN CC[C@@H](NCC1(C#N)CCC1)C(C)C 591357648 346811749 /nfs/dbraw/zinc/81/17/49/346811749.db2.gz VHGKNGLWNQEJHG-LLVKDONJSA-N 0 3 194.322 2.704 20 30 AFEDHN C=CCC[C@@H](C)NCC1(C#N)CCC1 591357620 346811772 /nfs/dbraw/zinc/81/17/72/346811772.db2.gz IQNLQSADSOLNGH-LLVKDONJSA-N 0 3 192.306 2.625 20 30 AFEDHN C[C@H]1CCCC[C@H]1CCNCCC#N 591739130 346819588 /nfs/dbraw/zinc/81/95/88/346819588.db2.gz JGCMGZVTHBNDJV-RYUDHWBXSA-N 0 3 194.322 2.706 20 30 AFEDHN N#CCCNCCCCC1CCCC1 591745506 346820050 /nfs/dbraw/zinc/82/00/50/346820050.db2.gz IZKWLWSPEXQIMX-UHFFFAOYSA-N 0 3 194.322 2.850 20 30 AFEDHN C[C@H]1[C@H](C)CCC[C@H]1CNCCC#N 591764342 346820954 /nfs/dbraw/zinc/82/09/54/346820954.db2.gz FPDLDAOWVIVJGQ-WOPDTQHZSA-N 0 3 194.322 2.562 20 30 AFEDHN C[C@@H](CC1CCCCC1)NCCC#N 591764317 346820978 /nfs/dbraw/zinc/82/09/78/346820978.db2.gz FLNLJPICJQPBPB-NSHDSACASA-N 0 3 194.322 2.849 20 30 AFEDHN C[C@@H]1[C@@H](CNCCC#N)CCC[C@H]1C 591764335 346821073 /nfs/dbraw/zinc/82/10/73/346821073.db2.gz FPDLDAOWVIVJGQ-GRYCIOLGSA-N 0 3 194.322 2.562 20 30 AFEDHN 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621278850 347224954 /nfs/dbraw/zinc/22/49/54/347224954.db2.gz BTOFWRKJQBUQGV-SNVBAGLBSA-N 0 3 179.263 2.849 20 30 AFEDHN C=CCNCc1ccc(CCC)s1 621326118 347226669 /nfs/dbraw/zinc/22/66/69/347226669.db2.gz YWQTYYJCYWPHJC-UHFFFAOYSA-N 0 3 195.331 2.976 20 30 AFEDHN C=C(C)CN1CCCC(F)(F)CC1 625767847 347292488 /nfs/dbraw/zinc/29/24/88/347292488.db2.gz XHFBFAAWMGVHAY-UHFFFAOYSA-N 0 3 189.249 2.684 20 30 AFEDHN C=C(C)CNCc1ccc(C)cc1F 631132006 347376332 /nfs/dbraw/zinc/37/63/32/347376332.db2.gz WXWHTDPVILVDKS-UHFFFAOYSA-N 0 3 193.265 2.800 20 30 AFEDHN C=C[C@H](C)NCc1ccc(C)cc1F 631087822 347376413 /nfs/dbraw/zinc/37/64/13/347376413.db2.gz HGTSTRGDLJMNGF-JTQLQIEISA-N 0 3 193.265 2.798 20 30 AFEDHN C=C[C@@H](C)NCc1ccc(C)cc1F 631087823 347376343 /nfs/dbraw/zinc/37/63/43/347376343.db2.gz HGTSTRGDLJMNGF-SNVBAGLBSA-N 0 3 193.265 2.798 20 30 AFEDHN C=CCCNCc1ccc(C)cc1F 631173790 347377288 /nfs/dbraw/zinc/37/72/88/347377288.db2.gz TUTFGXCHQRKIEC-UHFFFAOYSA-N 0 3 193.265 2.800 20 30 AFEDHN C=CCCC(C)(C)NCc1ccon1 634986966 347432168 /nfs/dbraw/zinc/43/21/68/347432168.db2.gz IYVYPGNHPHYUBH-UHFFFAOYSA-N 0 3 194.278 2.509 20 30 AFEDHN C=CCCNCc1ccc(SC)o1 641772455 347583821 /nfs/dbraw/zinc/58/38/21/347583821.db2.gz NRKGKYUHVHJZRG-UHFFFAOYSA-N 0 3 197.303 2.667 20 30 AFEDHN C=CCN(Cc1ccccc1)C1CC1 641864721 347585966 /nfs/dbraw/zinc/58/59/66/347585966.db2.gz OGRCLJRVYAFJQT-UHFFFAOYSA-N 0 3 187.286 2.837 20 30 AFEDHN CC(C)=NCc1ccccc1 32601425 351428854 /nfs/dbraw/zinc/42/88/54/351428854.db2.gz URUWNYQVXHOQAM-UHFFFAOYSA-N 0 3 147.221 2.667 20 30 AFEDHN CC(C)CCC[C@@H](C)NC[C@H](C)C#N 42207482 351519544 /nfs/dbraw/zinc/51/95/44/351519544.db2.gz CZTKWSIBYFWVHC-VXGBXAGGSA-N 0 3 196.338 2.950 20 30 AFEDHN CC(C)CCC[C@H](C)NC[C@H](C)C#N 42207485 351519572 /nfs/dbraw/zinc/51/95/72/351519572.db2.gz CZTKWSIBYFWVHC-NEPJUHHUSA-N 0 3 196.338 2.950 20 30 AFEDHN CC(C)CCC[C@@H](C)NC[C@@H](C)C#N 42207476 351519601 /nfs/dbraw/zinc/51/96/01/351519601.db2.gz CZTKWSIBYFWVHC-NWDGAFQWSA-N 0 3 196.338 2.950 20 30 AFEDHN CC(C)CCC[C@H](C)NC[C@@H](C)C#N 42207479 351520189 /nfs/dbraw/zinc/52/01/89/351520189.db2.gz CZTKWSIBYFWVHC-RYUDHWBXSA-N 0 3 196.338 2.950 20 30 AFEDHN CC(C)C[C@H](C)N(C)C[C@@H](C)C#N 42582520 351523979 /nfs/dbraw/zinc/52/39/79/351523979.db2.gz YSDANTMJQMLIKR-QWRGUYRKSA-N 0 3 182.311 2.512 20 30 AFEDHN CC(C)C[C@@H](C)N(C)C[C@@H](C)C#N 42582517 351524166 /nfs/dbraw/zinc/52/41/66/351524166.db2.gz YSDANTMJQMLIKR-WDEREUQCSA-N 0 3 182.311 2.512 20 30 AFEDHN CC(C)CCN(CCC#N)CC(C)C 44295933 351537791 /nfs/dbraw/zinc/53/77/91/351537791.db2.gz MSSKZVPDXCLZEM-UHFFFAOYSA-N 0 3 196.338 2.904 20 30 AFEDHN CC[C@@H](C)CN(CC)C[C@@H](C)C#N 50424519 351554527 /nfs/dbraw/zinc/55/45/27/351554527.db2.gz WMAUAVQKAJQFQA-MNOVXSKESA-N 0 3 182.311 2.514 20 30 AFEDHN CC[C@@H](C)CN(CCC#N)C(C)C 50424525 351554554 /nfs/dbraw/zinc/55/45/54/351554554.db2.gz VOGGQUJTIQEHKP-LLVKDONJSA-N 0 3 182.311 2.657 20 30 AFEDHN C[C@H](C#N)CN[C@H]1CCCCC1(C)C 86845121 351655760 /nfs/dbraw/zinc/65/57/60/351655760.db2.gz KBNHMXNZPNCYMS-MNOVXSKESA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H](C#N)CN[C@@H]1CCCCC1(C)C 86845119 351656200 /nfs/dbraw/zinc/65/62/00/351656200.db2.gz KBNHMXNZPNCYMS-WDEREUQCSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H](C#N)CN[C@@H]1CCCCC1(C)C 86845116 351656229 /nfs/dbraw/zinc/65/62/29/351656229.db2.gz KBNHMXNZPNCYMS-GHMZBOCLSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H](C#N)CN[C@H]1CCCCC1(C)C 86845124 351656287 /nfs/dbraw/zinc/65/62/87/351656287.db2.gz KBNHMXNZPNCYMS-QWRGUYRKSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H]1CC(C)(C)CC[C@H]1NCCC#N 88131537 351661601 /nfs/dbraw/zinc/66/16/01/351661601.db2.gz LWPCCRKODATART-GHMZBOCLSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H]1CC(C)(C)CC[C@@H]1NCCC#N 88131536 351662259 /nfs/dbraw/zinc/66/22/59/351662259.db2.gz LWPCCRKODATART-QWRGUYRKSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H]1CC(C)(C)CC[C@H]1NCCC#N 88131538 351662277 /nfs/dbraw/zinc/66/22/77/351662277.db2.gz LWPCCRKODATART-WDEREUQCSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H]1CC(C)(C)CC[C@@H]1NCCC#N 88131535 351662291 /nfs/dbraw/zinc/66/22/91/351662291.db2.gz LWPCCRKODATART-MNOVXSKESA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)(C#N)CN[C@H]1CCC(C)(C)C1 126419278 351731270 /nfs/dbraw/zinc/73/12/70/351731270.db2.gz RNXCZUIDKOCEJL-JTQLQIEISA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H]1CCCC[C@@H]1NCC(C)(C)C#N 164670321 351765674 /nfs/dbraw/zinc/76/56/74/351765674.db2.gz COSJIVWCPVYQIH-QWRGUYRKSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H]1CCC[C@H](NCC(C)(C)C#N)C1 164666648 351765683 /nfs/dbraw/zinc/76/56/83/351765683.db2.gz PJVZZCNLFGCXPE-QWRGUYRKSA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)(C#N)CN[C@H]1CCCC1(C)C 164672429 351765706 /nfs/dbraw/zinc/76/57/06/351765706.db2.gz YCAFRMCIVODMJI-JTQLQIEISA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)(C#N)CN[C@@H]1CCCC1(C)C 164672549 351765717 /nfs/dbraw/zinc/76/57/17/351765717.db2.gz YCAFRMCIVODMJI-SNVBAGLBSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H]1CCCC[C@H]1NCC(C)(C)C#N 164670528 351765727 /nfs/dbraw/zinc/76/57/27/351765727.db2.gz COSJIVWCPVYQIH-WDEREUQCSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@H]1CCC[C@@H](NCC(C)(C)C#N)C1 164666873 351765795 /nfs/dbraw/zinc/76/57/95/351765795.db2.gz PJVZZCNLFGCXPE-WDEREUQCSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H]1CCCC[C@H]1NCC(C)(C)C#N 164670434 351765896 /nfs/dbraw/zinc/76/58/96/351765896.db2.gz COSJIVWCPVYQIH-GHMZBOCLSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H]1CCC[C@H](NCC(C)(C)C#N)C1 164666546 351765900 /nfs/dbraw/zinc/76/59/00/351765900.db2.gz PJVZZCNLFGCXPE-MNOVXSKESA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H]1CCC[C@@H](NCC(C)(C)C#N)C1 164666755 351765916 /nfs/dbraw/zinc/76/59/16/351765916.db2.gz PJVZZCNLFGCXPE-GHMZBOCLSA-N 0 3 194.322 2.704 20 30 AFEDHN C[C@@H]1CCCC[C@@H]1NCC(C)(C)C#N 164670205 351765932 /nfs/dbraw/zinc/76/59/32/351765932.db2.gz COSJIVWCPVYQIH-MNOVXSKESA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)(C)[C@@H]1CCCN(CCC#N)C1 201005851 351781150 /nfs/dbraw/zinc/78/11/50/351781150.db2.gz PHYSFYSXQQQMRC-LLVKDONJSA-N 0 3 194.322 2.658 20 30 AFEDHN CC(C)(C)[C@H]1CCCN(CCC#N)C1 201005887 351781247 /nfs/dbraw/zinc/78/12/47/351781247.db2.gz PHYSFYSXQQQMRC-NSHDSACASA-N 0 3 194.322 2.658 20 30 AFEDHN C=C[C@H](C)N[C@@H]1CCCc2occc21 229326926 351807338 /nfs/dbraw/zinc/80/73/38/351807338.db2.gz YUNZLIBYQUHGAE-GXSJLCMTSA-N 0 3 191.274 2.821 20 30 AFEDHN C=C[C@@H](C)N[C@H]1CCCc2occc21 229326934 351807356 /nfs/dbraw/zinc/80/73/56/351807356.db2.gz YUNZLIBYQUHGAE-KOLCDFICSA-N 0 3 191.274 2.821 20 30 AFEDHN C=C[C@H](C)N[C@H]1CCCc2occc21 229326943 351807395 /nfs/dbraw/zinc/80/73/95/351807395.db2.gz YUNZLIBYQUHGAE-ONGXEEELSA-N 0 3 191.274 2.821 20 30 AFEDHN C=C[C@@H](C)N[C@@H]1CCCc2occc21 229326916 351807418 /nfs/dbraw/zinc/80/74/18/351807418.db2.gz YUNZLIBYQUHGAE-MWLCHTKSSA-N 0 3 191.274 2.821 20 30 AFEDHN CN(CC1(C#N)CC1)C1CCCCC1 258835282 351867040 /nfs/dbraw/zinc/86/70/40/351867040.db2.gz DOBVBWRBFYRQGR-UHFFFAOYSA-N 0 3 192.306 2.555 20 30 AFEDHN N#CC1(CNC2CCCCC2)CCC1 258778971 351867355 /nfs/dbraw/zinc/86/73/55/351867355.db2.gz ZOYWTOKUTSRFJG-UHFFFAOYSA-N 0 3 192.306 2.603 20 30 AFEDHN CN(CC1(C#N)CCC1)C1CCCC1 258919473 351868120 /nfs/dbraw/zinc/86/81/20/351868120.db2.gz NBFHBCJLTCARQU-UHFFFAOYSA-N 0 3 192.306 2.555 20 30 AFEDHN C=C(C)CN1CCc2ccsc2C1 306441150 351930273 /nfs/dbraw/zinc/93/02/73/351930273.db2.gz LBLIKAXGWNNSKC-UHFFFAOYSA-N 0 3 193.315 2.682 20 30 AFEDHN C=CCCN1CCc2ccsc2C1 307334714 352004061 /nfs/dbraw/zinc/00/40/61/352004061.db2.gz RFKWQKYOZQAZBJ-UHFFFAOYSA-N 0 3 193.315 2.682 20 30 AFEDHN C=C(C)CN1CCC(F)(F)[C@H](C)C1 307458144 352014582 /nfs/dbraw/zinc/01/45/82/352014582.db2.gz ABYYNBHLQGNVBS-SECBINFHSA-N 0 3 189.249 2.540 20 30 AFEDHN C=C(C)CN1CCC(F)(F)[C@@H](C)C1 307458151 352014665 /nfs/dbraw/zinc/01/46/65/352014665.db2.gz ABYYNBHLQGNVBS-VIFPVBQESA-N 0 3 189.249 2.540 20 30 AFEDHN C=C1CCN([C@@H]2C=CCCC2)CC1 307751663 352038178 /nfs/dbraw/zinc/03/81/78/352038178.db2.gz OVWOPHNOMQYUSE-GFCCVEGCSA-N 0 3 177.291 2.747 20 30 AFEDHN C=C1CCN([C@H]2C=CCCC2)CC1 307751664 352038332 /nfs/dbraw/zinc/03/83/32/352038332.db2.gz OVWOPHNOMQYUSE-LBPRGKRZSA-N 0 3 177.291 2.747 20 30 AFEDHN C[C@H]1CCC[C@@H](C)N1CC1(C#N)CC1 334332702 352065218 /nfs/dbraw/zinc/06/52/18/352065218.db2.gz RIDLSHOOAVRNKG-PHIMTYICSA-N 0 3 192.306 2.553 20 30 AFEDHN N#CCCN1CCCC12CCCCC2 334349397 352065963 /nfs/dbraw/zinc/06/59/63/352065963.db2.gz DVTUOWONFDHNBX-UHFFFAOYSA-N 0 3 192.306 2.699 20 30 AFEDHN CC[C@H]1CC[C@H](C)N1CC1(C#N)CC1 334479192 352072623 /nfs/dbraw/zinc/07/26/23/352072623.db2.gz SNPPRJXHBUTVGB-QWRGUYRKSA-N 0 3 192.306 2.553 20 30 AFEDHN C[C@@H]1CCC[C@@H](C)N1CC1(C#N)CC1 334478337 352072713 /nfs/dbraw/zinc/07/27/13/352072713.db2.gz RIDLSHOOAVRNKG-GHMZBOCLSA-N 0 3 192.306 2.553 20 30 AFEDHN CC[C@H]1CC[C@@H](C)N1CC1(C#N)CC1 334479191 352072768 /nfs/dbraw/zinc/07/27/68/352072768.db2.gz SNPPRJXHBUTVGB-MNOVXSKESA-N 0 3 192.306 2.553 20 30 AFEDHN CC[C@@H]1CC[C@@H](C)N1CC1(C#N)CC1 334479189 352072862 /nfs/dbraw/zinc/07/28/62/352072862.db2.gz SNPPRJXHBUTVGB-GHMZBOCLSA-N 0 3 192.306 2.553 20 30 AFEDHN CC[C@@H]1CC[C@H](C)N1CC1(C#N)CC1 334479194 352072889 /nfs/dbraw/zinc/07/28/89/352072889.db2.gz SNPPRJXHBUTVGB-WDEREUQCSA-N 0 3 192.306 2.553 20 30 AFEDHN C[C@H]1CCC[C@H](C)N1CC1(C#N)CC1 334478340 352073275 /nfs/dbraw/zinc/07/32/75/352073275.db2.gz RIDLSHOOAVRNKG-QWRGUYRKSA-N 0 3 192.306 2.553 20 30 AFEDHN C[C@@H]1CCC(C)(C)N1CC1(C#N)CC1 334692604 352079842 /nfs/dbraw/zinc/07/98/42/352079842.db2.gz UIVUVKAXPDPCKL-SNVBAGLBSA-N 0 3 192.306 2.553 20 30 AFEDHN C[C@H]1CCC(C)(C)N1CC1(C#N)CC1 334692603 352080165 /nfs/dbraw/zinc/08/01/65/352080165.db2.gz UIVUVKAXPDPCKL-JTQLQIEISA-N 0 3 192.306 2.553 20 30 AFEDHN CC[C@@H]1CCCN1CC1(C#N)CCC1 335232002 352092028 /nfs/dbraw/zinc/09/20/28/352092028.db2.gz FNUHQEHKPGNFCM-LLVKDONJSA-N 0 3 192.306 2.555 20 30 AFEDHN CC[C@H]1CCCN1CC1(C#N)CCC1 335232004 352092242 /nfs/dbraw/zinc/09/22/42/352092242.db2.gz FNUHQEHKPGNFCM-NSHDSACASA-N 0 3 192.306 2.555 20 30 AFEDHN C[C@@H]1CCCCCN1CC1(C#N)CC1 335729426 352110428 /nfs/dbraw/zinc/11/04/28/352110428.db2.gz OLBPPVJTZIHQPZ-LLVKDONJSA-N 0 3 192.306 2.555 20 30 AFEDHN C=CCCN1CCCc2occc2C1 335792345 352112360 /nfs/dbraw/zinc/11/23/60/352112360.db2.gz YFMKTPKPQSVIBT-UHFFFAOYSA-N 0 3 191.274 2.604 20 30 AFEDHN C=C1CCN(CCC(C)(C)C#N)CC1 335957762 352120871 /nfs/dbraw/zinc/12/08/71/352120871.db2.gz SKYZEAWOMQOPTD-UHFFFAOYSA-N 0 3 192.306 2.578 20 30 AFEDHN C=C(C)CN1CCCc2occc2C1 335993896 352121956 /nfs/dbraw/zinc/12/19/56/352121956.db2.gz ZKKWGOIUTZZJRZ-UHFFFAOYSA-N 0 3 191.274 2.604 20 30 AFEDHN C[C@H]1CC[C@H](C)N1CC1(C#N)CCC1 336191522 352129081 /nfs/dbraw/zinc/12/90/81/352129081.db2.gz XSTWYIOSMMSJAG-QWRGUYRKSA-N 0 3 192.306 2.553 20 30 AFEDHN CC1(C)CCCN1CC1(C#N)CCC1 336201739 352128815 /nfs/dbraw/zinc/12/88/15/352128815.db2.gz GYCUWDLOALZKLW-UHFFFAOYSA-N 0 3 192.306 2.555 20 30 AFEDHN C=C(C)CN1CCC[C@H]1c1ccc[nH]1 336340978 352136553 /nfs/dbraw/zinc/13/65/53/352136553.db2.gz NDWSIDBAVOSOTG-LBPRGKRZSA-N 0 3 190.290 2.728 20 30 AFEDHN C=C(C)CN1CCC[C@@H]1c1ccc[nH]1 336340977 352136666 /nfs/dbraw/zinc/13/66/66/352136666.db2.gz NDWSIDBAVOSOTG-GFCCVEGCSA-N 0 3 190.290 2.728 20 30 AFEDHN CC1=CCN(CCC(C)(C)C#N)CC1 336553563 352146382 /nfs/dbraw/zinc/14/63/82/352146382.db2.gz KAMZOUSJRFTUQG-UHFFFAOYSA-N 0 3 192.306 2.578 20 30 AFEDHN C=C(C)CN1CCC(F)(F)C[C@H]1C 528768109 352181400 /nfs/dbraw/zinc/18/14/00/352181400.db2.gz NGRLMHALGMNOMP-SECBINFHSA-N 0 3 189.249 2.682 20 30 AFEDHN C=C(C)CN1CCC(F)(F)C[C@@H]1C 528768111 352181976 /nfs/dbraw/zinc/18/19/76/352181976.db2.gz NGRLMHALGMNOMP-VIFPVBQESA-N 0 3 189.249 2.682 20 30 AFEDHN CC[C@@H](CC#N)N[C@H]1CC=C(C)CC1 590362751 352913173 /nfs/dbraw/zinc/91/31/73/352913173.db2.gz QSDOSNOBVBMYOT-RYUDHWBXSA-N 0 3 192.306 2.767 20 30 AFEDHN CC[C@H](CC#N)N[C@H]1CC=C(C)CC1 590362749 352913143 /nfs/dbraw/zinc/91/31/43/352913143.db2.gz QSDOSNOBVBMYOT-NEPJUHHUSA-N 0 3 192.306 2.767 20 30 AFEDHN CC[C@@H](CC#N)N[C@@H]1CC=C(C)CC1 590362750 352913160 /nfs/dbraw/zinc/91/31/60/352913160.db2.gz 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649732708 410229714 /nfs/dbraw/zinc/22/97/14/410229714.db2.gz JOKJUZDUJBJLQX-UHFFFAOYSA-N 0 3 189.302 2.655 20 30 AFEDHN C=CCCCCCN1CC[C@H](F)C1 649940612 410247475 /nfs/dbraw/zinc/24/74/75/410247475.db2.gz LGNCBBIPLFDGDA-NSHDSACASA-N 0 3 185.286 2.777 20 30 AFEDHN C=CCCCCCN1CC[C@@H](F)C1 649946042 410251707 /nfs/dbraw/zinc/25/17/07/410251707.db2.gz LGNCBBIPLFDGDA-LLVKDONJSA-N 0 3 185.286 2.777 20 30 AFEDHN CCCCC[C@H](C)NC[C@@H](C)C#N 42207510 573926506 /nfs/dbraw/zinc/92/65/06/573926506.db2.gz WLZVLHVNPXYLIQ-QWRGUYRKSA-N 0 3 182.311 2.704 20 30 AFEDHN C=C(C)CN[C@H](C)c1cnc(C)s1 388589431 538433876 /nfs/dbraw/zinc/43/38/76/538433876.db2.gz KQVSQLJOYKIMBQ-MRVPVSSYSA-N 0 3 196.319 2.678 20 30 AFEDHN C=CCCCCNCc1nccs1 388735939 538436625 /nfs/dbraw/zinc/43/66/25/538436625.db2.gz WPCYPDGABRVVNF-UHFFFAOYSA-N 0 3 196.319 2.589 20 30 AFEDHN C=C(Cl)CN1CCC[C@H](C)CC1 306755052 629672403 /nfs/dbraw/zinc/67/24/03/629672403.db2.gz KPNSDZVCWLMXMT-VIFPVBQESA-N 0 3 187.714 2.861 20 30 AFEDHN 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20 30 AFEDHN C=C(Cl)CN(C)CC1CCCC1 308161047 629993850 /nfs/dbraw/zinc/99/38/50/629993850.db2.gz RIJULHVACJAJHB-UHFFFAOYSA-N 0 3 187.714 2.861 20 30 AFEDHN CC1(C)CCC[C@H](CNCCC#N)C1 308590196 630016305 /nfs/dbraw/zinc/01/63/05/630016305.db2.gz UWNVLVFGKLPGLG-NSHDSACASA-N 0 3 194.322 2.706 20 30 AFEDHN CCCCCC[C@@H](C)NCCC#N 20303580 630034969 /nfs/dbraw/zinc/03/49/69/630034969.db2.gz IKRVXTDKTRWFNS-LLVKDONJSA-N 0 3 182.311 2.849 20 30 AFEDHN CCCCCC[C@H](C)NCCC#N 20303582 630035523 /nfs/dbraw/zinc/03/55/23/630035523.db2.gz IKRVXTDKTRWFNS-NSHDSACASA-N 0 3 182.311 2.849 20 30 AFEDHN CCCCCCN[C@@H](CC)CC#N 54182081 630199948 /nfs/dbraw/zinc/19/99/48/630199948.db2.gz ZSAMNMPKLQTQGS-NSHDSACASA-N 0 3 182.311 2.849 20 30 AFEDHN CCCCCCN[C@H](CC)CC#N 54182084 630200867 /nfs/dbraw/zinc/20/08/67/630200867.db2.gz ZSAMNMPKLQTQGS-LLVKDONJSA-N 0 3 182.311 2.849 20 30 AFEDHN C=C(Cl)CN1CC[C@@H](C)[C@H](C)C1 306362647 630246635 /nfs/dbraw/zinc/24/66/35/630246635.db2.gz UJEWGBJKBIHATM-RKDXNWHRSA-N 0 3 187.714 2.717 20 30 AFEDHN C=C(Cl)CN1CC[C@@H](C)[C@@H](C)C1 306362644 630246834 /nfs/dbraw/zinc/24/68/34/630246834.db2.gz UJEWGBJKBIHATM-BDAKNGLRSA-N 0 3 187.714 2.717 20 30 AFEDHN C#C[C@H](C)NCc1cccc(C2CC2)c1 166352419 630759743 /nfs/dbraw/zinc/75/97/43/630759743.db2.gz KKBADMYWRBXKOA-NSHDSACASA-N 0 3 199.297 2.675 20 30 AFEDHN C#C[C@@H](C)NCc1cccc(C2CC2)c1 166352528 630760141 /nfs/dbraw/zinc/76/01/41/630760141.db2.gz KKBADMYWRBXKOA-LLVKDONJSA-N 0 3 199.297 2.675 20 30 AFEDHN C#C[C@H](C)NCc1ccc(C2CC2)cc1 166388528 630760458 /nfs/dbraw/zinc/76/04/58/630760458.db2.gz WIJZSDTUIHMAJK-NSHDSACASA-N 0 3 199.297 2.675 20 30 AFEDHN C=CCN(Cc1ccc(C)o1)C(C)C 917067552 630789066 /nfs/dbraw/zinc/78/90/66/630789066.db2.gz MKESFQYYFPYWEP-UHFFFAOYSA-N 0 3 193.290 2.984 20 30 AFEDHN C#CCN(C)[C@H](C)c1ccc(C)cc1 169207004 630858168 /nfs/dbraw/zinc/85/81/68/630858168.db2.gz WXJVBXXBSXKNEK-GFCCVEGCSA-N 0 3 187.286 2.621 20 30 AFEDHN C#CCN(C)[C@@H](C)c1ccc(C)cc1 169207091 630858958 /nfs/dbraw/zinc/85/89/58/630858958.db2.gz WXJVBXXBSXKNEK-LBPRGKRZSA-N 0 3 187.286 2.621 20 30 AFEDHN C=C(Cl)CNC1(CC(C)C)CC1 701496817 630885267 /nfs/dbraw/zinc/88/52/67/630885267.db2.gz BTOMAUGOELXHOU-UHFFFAOYSA-N 0 3 187.714 2.907 20 30 AFEDHN CC(C)[C@H]1CCC[C@@H](NCCC#N)C1 230987470 630886876 /nfs/dbraw/zinc/88/68/76/630886876.db2.gz BYPXXVSPQDUFCC-NWDGAFQWSA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)[C@@H]1CCC[C@@H](NCCC#N)C1 230987467 630887525 /nfs/dbraw/zinc/88/75/25/630887525.db2.gz BYPXXVSPQDUFCC-VXGBXAGGSA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)[C@H]1CCC[C@H](NCCC#N)C1 230987474 630887802 /nfs/dbraw/zinc/88/78/02/630887802.db2.gz BYPXXVSPQDUFCC-RYUDHWBXSA-N 0 3 194.322 2.704 20 30 AFEDHN CC(C)[C@@H]1CCC[C@H](NCCC#N)C1 230987473 630887893 /nfs/dbraw/zinc/88/78/93/630887893.db2.gz BYPXXVSPQDUFCC-NEPJUHHUSA-N 0 3 194.322 2.704 20 30 AFEDHN C=CCN1CCc2c(C)cccc2C1 200956817 631002150 /nfs/dbraw/zinc/00/21/50/631002150.db2.gz SIMNYTAEYJAYHJ-UHFFFAOYSA-N 0 3 187.286 2.539 20 30 AFEDHN 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