smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NCC#C[C@H]1CCCCO1 258172819 538287329 /nfs/dbraw/zinc/28/73/29/538287329.db2.gz LPCMPTYOUYGWQC-MRVPVSSYSA-N 0 3 139.198 0.518 50 30 ACEAHN NCC#C[C@@H]1CCCCO1 258172821 538288261 /nfs/dbraw/zinc/28/82/61/538288261.db2.gz LPCMPTYOUYGWQC-QMMMGPOBSA-N 0 3 139.198 0.518 50 30 ACEAHN [NH2+]=C(NO)c1cccc(C=N[O-])c1 382590112 1169602623 /nfs/dbraw/zinc/60/26/23/1169602623.db2.gz WFCYLXPFAAMTTH-UHFFFAOYSA-N 0 3 179.179 0.799 50 30 ACEAHN COC(=O)/C(=C/C=C/N(C)C)C(C)=O 12379239 571742674 /nfs/dbraw/zinc/74/26/74/571742674.db2.gz PRYMZHJRKDKKKR-PDTNFJSOSA-N 0 3 197.234 0.750 50 30 ACEAHN CNCc1cccc(/C(N)=N/O)c1 70603433 572709556 /nfs/dbraw/zinc/70/95/56/572709556.db2.gz DNMGPENDMBGSJO-UHFFFAOYSA-N 0 3 179.223 0.501 50 30 ACEAHN C#CCN1C[C@H]2C[C@H]2C1 306721183 572757605 /nfs/dbraw/zinc/75/76/05/572757605.db2.gz HRUOHVGPRWBSAB-OCAPTIKFSA-N 0 3 121.183 0.571 50 30 ACEAHN N#Cc1ccccc1C=NNC(=N)N 394301160 573743576 /nfs/dbraw/zinc/74/35/76/573743576.db2.gz RVYGMOJICSHJCP-UHFFFAOYSA-N 0 3 187.206 0.375 50 30 ACEAHN CC#CCOc1ccc(CN)cn1 263624945 491045904 /nfs/dbraw/zinc/04/59/04/491045904.db2.gz VKMKZCRDABMOSC-UHFFFAOYSA-N 0 3 176.219 0.942 50 30 ACEAHN C=C1CCCN(CCn2ccnn2)C1 952986230 698189431 /nfs/dbraw/zinc/18/94/31/698189431.db2.gz JRGDDUZHOLEPQK-UHFFFAOYSA-N 0 3 192.266 0.930 50 30 ACEAHN N#Cc1ccc(N2CCNCC2)cc1 169232 132178390 /nfs/dbraw/zinc/17/83/90/132178390.db2.gz DJJNYEXRPRQXPD-UHFFFAOYSA-N 0 3 187.246 0.968 50 30 in-vitro ACEAHN N#Cc1cccnc1N1CCNCC1 148271 132178535 /nfs/dbraw/zinc/17/85/35/132178535.db2.gz QSMNQUURWIAXAA-UHFFFAOYSA-N 0 3 188.234 0.363 50 30 in-vitro ACEAHN N#Cc1ccccc1N1CCNCC1 2390001 132179647 /nfs/dbraw/zinc/17/96/47/132179647.db2.gz FRICBZWJFIRJOB-UHFFFAOYSA-N 0 3 187.246 0.968 50 30 in-vivo ACEAHN N#Cc1ccnc(N2CCNCC2)c1 12505593 132182768 /nfs/dbraw/zinc/18/27/68/132182768.db2.gz OHABWGYGWOWJML-UHFFFAOYSA-N 0 3 188.234 0.363 50 30 in-vitro ACEAHN N#Cc1cccc(N2CCNCC2)c1 15443137 132184018 /nfs/dbraw/zinc/18/40/18/132184018.db2.gz LJUHEEFEADORHV-UHFFFAOYSA-N 0 3 187.246 0.968 50 30 in-vitro ACEAHN CC[C@H](N)CC#N 5922825 343009494 /nfs/dbraw/zinc/00/94/94/343009494.db2.gz FVPPLRDSFQDFLX-YFKPBYRVSA-N 0 3 98.149 0.637 50 30 ACEAHN Cc1ccc(C=NNC(=N)N)s1 6405917 343014094 /nfs/dbraw/zinc/01/40/94/343014094.db2.gz GQPAGGUWMBGXEF-ONNFQVAWSA-N 0 3 182.252 0.664 50 30 ACEAHN Cc1cc(C)n(CCN)c(=O)c1C#N 9482109 343021441 /nfs/dbraw/zinc/02/14/41/343021441.db2.gz LSEPMCJZQQAWOT-UHFFFAOYSA-N 0 3 191.234 0.296 50 30 ACEAHN CCCN1CCN(CCC#N)CC1 19471191 343055666 /nfs/dbraw/zinc/05/56/66/343055666.db2.gz PURGFLAKPMAGHN-UHFFFAOYSA-N 0 3 181.283 0.928 50 30 ACEAHN CN1CCC(CC=O)CC1 20357667 343071994 /nfs/dbraw/zinc/07/19/94/343071994.db2.gz RLBGFQHGJXQUKY-UHFFFAOYSA-N 0 3 141.214 0.917 50 30 in-vitro ACEAHN CN1CCN(CCS)CC1 26509703 343089237 /nfs/dbraw/zinc/08/92/37/343089237.db2.gz GKXASWWKVLIZQU-UHFFFAOYSA-N 0 3 160.286 0.164 50 30 ACEAHN C[C@H](CC#N)NN=C1CCN(C)CC1 72266512 343567946 /nfs/dbraw/zinc/56/79/46/343567946.db2.gz HDGJPMNLBBTMKI-SECBINFHSA-N 0 3 194.282 0.960 50 30 in-vitro ACEAHN C[C@]1(C#N)CCCNC1 72362064 343569886 /nfs/dbraw/zinc/56/98/86/343569886.db2.gz COEWRZLZAGOSHG-SSDOTTSWSA-N 0 3 124.187 0.900 50 30 in-vitro ACEAHN CC1(C)CCCN1CC(=O)NCC#N 75134562 343576050 /nfs/dbraw/zinc/57/60/50/343576050.db2.gz MUESBEAQVPLNBK-UHFFFAOYSA-N 0 3 195.266 0.501 50 30 ACEAHN C[C@H]1NCCC[C@@H]1C#N 95698528 343685510 /nfs/dbraw/zinc/68/55/10/343685510.db2.gz VHFVWTLMMGORAE-RNFRBKRXSA-N 0 3 124.187 0.898 50 30 ACEAHN CC12CN3CCN(CC(C3)/C1=N/O)C2 100752692 343720372 /nfs/dbraw/zinc/72/03/72/343720372.db2.gz RPOOBTYCPXMBNZ-LUAWRHEFSA-N 0 3 195.266 0.084 50 30 ACEAHN CN(C)/C=N/c1c(C#N)cnn1C 100329519 343715654 /nfs/dbraw/zinc/71/56/54/343715654.db2.gz PVNLEIYBIWHQEQ-UXBLZVDNSA-N 0 3 177.211 0.513 50 30 ACEAHN C#CC1(O)CCN(C)CC1 1304679 166015337 /nfs/dbraw/zinc/01/53/37/166015337.db2.gz DACKYLWJNMGQNC-UHFFFAOYSA-N 0 3 139.198 0.076 50 30 ACEAHN C#CCN(C)CC 41654991 166016819 /nfs/dbraw/zinc/01/68/19/166016819.db2.gz JMNBTXMXEHVQIO-UHFFFAOYSA-N 0 3 97.161 0.571 50 30 in-vitro ACEAHN C#CCN(C)CCOC 97125358 166016993 /nfs/dbraw/zinc/01/69/93/166016993.db2.gz ODTQGXAPSKBFFW-UHFFFAOYSA-N 0 3 127.187 0.198 50 30 in-vitro ACEAHN C#CCN(C)C1CCN(C(C)=O)CC1 32503357 166017976 /nfs/dbraw/zinc/01/79/76/166017976.db2.gz MNNYJPZFPGBDBK-UHFFFAOYSA-N 0 3 194.278 0.562 50 30 ACEAHN C#CCN(C)C1CC1 41654542 166018454 /nfs/dbraw/zinc/01/84/54/166018454.db2.gz SVURHILKMPRITB-UHFFFAOYSA-N 0 3 109.172 0.714 50 30 in-vitro ACEAHN C#CCN(C)C 19798470 166018740 /nfs/dbraw/zinc/01/87/40/166018740.db2.gz ILBIXZPOMJFOJP-UHFFFAOYSA-N 0 3 83.134 0.181 50 30 in-vitro ACEAHN C#CCN(CCC(=O)OC)C(C)C 19932656 166020039 /nfs/dbraw/zinc/02/00/39/166020039.db2.gz ORLUBVWEUYQVLY-UHFFFAOYSA-N 0 3 183.251 0.893 50 30 ACEAHN C#CCNC(=O)CN(C(C)C)C1CC1 69351842 166020624 /nfs/dbraw/zinc/02/06/24/166020624.db2.gz OSSVSVOAVQPVEA-UHFFFAOYSA-N 0 3 194.278 0.609 50 30 ACEAHN C#CCNCC=C 19735309 166021492 /nfs/dbraw/zinc/02/14/92/166021492.db2.gz RGVPSBWHTNATMF-UHFFFAOYSA-N 0 3 95.145 0.395 50 30 in-vitro ACEAHN C#CCNC1CC1 39215813 166022740 /nfs/dbraw/zinc/02/27/40/166022740.db2.gz QNJFRCLMHDVMQQ-UHFFFAOYSA-N 0 3 95.145 0.372 50 30 in-vitro ACEAHN C#CCNC[C@H]1CCCO1 57218643 166024588 /nfs/dbraw/zinc/02/45/88/166024588.db2.gz RAWCMNQMRODOIM-MRVPVSSYSA-N 0 3 139.198 0.388 50 30 ACEAHN C#CCNC[C@@H]1CCCO1 57218642 166024681 /nfs/dbraw/zinc/02/46/81/166024681.db2.gz RAWCMNQMRODOIM-QMMMGPOBSA-N 0 3 139.198 0.388 50 30 ACEAHN C#CCSC1=NCCN1 44549688 166030749 /nfs/dbraw/zinc/03/07/49/166030749.db2.gz PQGCJIPFHBUGSY-UHFFFAOYSA-N 0 3 140.211 0.312 50 30 ACEAHN C#CCn1cc(CNC)cn1 70631455 166035449 /nfs/dbraw/zinc/03/54/49/166035449.db2.gz TWRLRTDEPQZGGT-UHFFFAOYSA-N 0 3 149.197 0.236 50 30 ACEAHN C#CCn1ccc(CNCC)n1 70631952 166035836 /nfs/dbraw/zinc/03/58/36/166035836.db2.gz JWWSHPSUWQCBIO-UHFFFAOYSA-N 0 3 163.224 0.626 50 30 in-vitro ACEAHN C#C[C@@]1(O)CN2CCC1CC2 544570 166038186 /nfs/dbraw/zinc/03/81/86/166038186.db2.gz YRTHQTAVIFQEEG-SECBINFHSA-N 0 3 151.209 0.076 50 30 ACEAHN C#C[C@H](N)C(C)(C)C 78724383 166038768 /nfs/dbraw/zinc/03/87/68/166038768.db2.gz PMWAAXIXEBSFCD-LURJTMIESA-N 0 3 111.188 0.993 50 30 in-vitro ACEAHN C#C[C@H](N)[C@H]1CCCO1 83947720 166039190 /nfs/dbraw/zinc/03/91/90/166039190.db2.gz GLIYPZPVBJJGAP-NKWVEPMBSA-N 0 3 125.171 0.126 50 30 in-vitro ACEAHN C#C[C@H](N)[C@@H]1CCCO1 83947718 166039791 /nfs/dbraw/zinc/03/97/91/166039791.db2.gz GLIYPZPVBJJGAP-BQBZGAKWSA-N 0 3 125.171 0.126 50 30 in-vitro ACEAHN C#C[C@H](N)C(C)(C)OC 86073188 166040010 /nfs/dbraw/zinc/04/00/10/166040010.db2.gz HURSVCZFHARVIN-LURJTMIESA-N 0 3 127.187 0.372 50 30 in-vitro ACEAHN C#C[C@]1(O)CN2CCC1CC2 544571 166041077 /nfs/dbraw/zinc/04/10/77/166041077.db2.gz YRTHQTAVIFQEEG-VIFPVBQESA-N 0 3 151.209 0.076 50 30 ACEAHN C#Cc1cccc(NC(=O)CNC)c1 19441398 166042508 /nfs/dbraw/zinc/04/25/08/166042508.db2.gz CIBQOONGWDUBHJ-UHFFFAOYSA-N 0 3 188.230 0.826 50 30 in-vitro ACEAHN C#Cc1cnccc1N 104600640 166044787 /nfs/dbraw/zinc/04/47/87/166044787.db2.gz BKNDBCLJFUKLAQ-UHFFFAOYSA-N 0 3 118.139 0.645 50 30 ACEAHN C(=NNC1=NCCN1)c1ccco1 3164493 166046843 /nfs/dbraw/zinc/04/68/43/166046843.db2.gz XSNRWWJSBQHAIE-IZZDOVSWSA-N 0 3 178.195 0.162 50 30 ACEAHN CC(=NNC(=N)N)c1ccc(C)o1 33663291 166052840 /nfs/dbraw/zinc/05/28/40/166052840.db2.gz DSROFOBFTIVMIB-IZZDOVSWSA-N 0 3 180.211 0.585 50 30 ACEAHN CC(=NNC(=N)N)c1ccccc1 13763768 166052963 /nfs/dbraw/zinc/05/29/63/166052963.db2.gz MRKZNCISKCWGLP-KPKJPENVSA-N 0 3 176.223 0.894 50 30 ACEAHN CC(=NNC(=N)N)c1ccco1 5444391 166053231 /nfs/dbraw/zinc/05/32/31/166053231.db2.gz QXEPMOMNQWLVAM-BJMVGYQFSA-N 0 3 166.184 0.487 50 30 ACEAHN CC(=NNC(=N)N)c1ccc(C)cc1 33387985 166053236 /nfs/dbraw/zinc/05/32/36/166053236.db2.gz TZDPDLSSNJSETN-MDWZMJQESA-N 0 3 190.250 0.992 50 30 ACEAHN CNC(=N)c1ccccn1 32166315 166070493 /nfs/dbraw/zinc/07/04/93/166070493.db2.gz AOXRCUZMJRAEQZ-UHFFFAOYSA-N 0 3 135.170 0.417 50 30 ACEAHN C[N+](=O)Cc1ccccc1[O-] 2519757 166071202 /nfs/dbraw/zinc/07/12/02/166071202.db2.gz BRNVGNOXTHZOMD-TWGQIWQCSA-N 0 3 151.165 0.951 50 30 ACEAHN C1CN2CCC1[C@@]1(CO1)C2 11114771 166095698 /nfs/dbraw/zinc/09/56/98/166095698.db2.gz TYCHQBRUARUTCL-QMMMGPOBSA-N 0 3 139.198 0.481 50 30 in-vitro ACEAHN C1CN2CCC1[C@]1(CO1)C2 11114748 166095773 /nfs/dbraw/zinc/09/57/73/166095773.db2.gz TYCHQBRUARUTCL-MRVPVSSYSA-N 0 3 139.198 0.481 50 30 in-vitro ACEAHN C=C(C)C(=O)OCCN(C)C 1577272 166113523 /nfs/dbraw/zinc/11/35/23/166113523.db2.gz JKNCOURZONDCGV-UHFFFAOYSA-N 0 3 157.213 0.667 50 30 investigational ACEAHN C=C(C)CN1CCN(CCO)CC1 49773787 166121562 /nfs/dbraw/zinc/12/15/62/166121562.db2.gz DRVNPNPMAYONRI-UHFFFAOYSA-N 0 3 184.283 0.172 50 30 ACEAHN C=C(Cl)CN 95914967 166135884 /nfs/dbraw/zinc/13/58/84/166135884.db2.gz KRCDPKVWFBITBB-UHFFFAOYSA-N 0 3 91.541 0.698 50 30 in-vitro ACEAHN C=C(F)CN 66348017 166138837 /nfs/dbraw/zinc/13/88/37/166138837.db2.gz LMPNVBOFEQPGQD-UHFFFAOYSA-N 0 3 75.086 0.428 50 30 in-vitro ACEAHN C=CCCCOC1CNC1 42769763 166167404 /nfs/dbraw/zinc/16/74/04/166167404.db2.gz QXELKRQMWCAPHS-UHFFFAOYSA-N 0 3 141.214 0.941 50 30 ACEAHN C=CCN(CC=C)C(=O)[C@@H](C)N 19504701 166171299 /nfs/dbraw/zinc/17/12/99/166171299.db2.gz XHJCUXAEJCDHRA-MRVPVSSYSA-N 0 3 168.240 0.534 50 30 ACEAHN C=CCN(CC=C)C(=O)CN 19802574 166171949 /nfs/dbraw/zinc/17/19/49/166171949.db2.gz FAGIBPGTHKIZAY-UHFFFAOYSA-N 0 3 154.213 0.146 50 30 ACEAHN C=CCN(CC=C)C(=O)[C@H](C)N 19504702 166172120 /nfs/dbraw/zinc/17/21/20/166172120.db2.gz XHJCUXAEJCDHRA-QMMMGPOBSA-N 0 3 168.240 0.534 50 30 ACEAHN C=CCN(CC=C)CCO 1674259 166173125 /nfs/dbraw/zinc/17/31/25/166173125.db2.gz NSXPSOZPCYEURW-UHFFFAOYSA-N 0 3 141.214 0.653 50 30 in-vitro ACEAHN C=CCN(CC=C)C(=O)CNC 19437322 166173160 /nfs/dbraw/zinc/17/31/60/166173160.db2.gz BGTCGSNVQNTAKB-UHFFFAOYSA-N 0 3 168.240 0.406 50 30 ACEAHN C=CCN(C)CCO 5913415 166173443 /nfs/dbraw/zinc/17/34/43/166173443.db2.gz ZONBMWRPZHKNBV-UHFFFAOYSA-N 0 3 115.176 0.097 50 30 ACEAHN C=CC[N@H+](C)CCCNC(=O)/C=N/[O-] 2215585 166174479 /nfs/dbraw/zinc/17/44/79/166174479.db2.gz SBHAPPAEDOSGBF-DHZHZOJOSA-N 0 3 199.254 0.071 50 30 ACEAHN C=CC[N@@H+](C)CCCNC(=O)/C=N/[O-] 2215585 166174480 /nfs/dbraw/zinc/17/44/80/166174480.db2.gz SBHAPPAEDOSGBF-DHZHZOJOSA-N 0 3 199.254 0.071 50 30 ACEAHN C=CCN(CC=C)C(=O)C(C)(C)N 40920357 166174486 /nfs/dbraw/zinc/17/44/86/166174486.db2.gz IWYNXOYVXMDTNE-UHFFFAOYSA-N 0 3 182.267 0.924 50 30 ACEAHN C=CCN1CCC(O)CC1 39274700 166175332 /nfs/dbraw/zinc/17/53/32/166175332.db2.gz GKRZXCZNLFSUDI-UHFFFAOYSA-N 0 3 141.214 0.629 50 30 ACEAHN C=CCN(Cc1ccco1)C(=O)CN 32008899 166175941 /nfs/dbraw/zinc/17/59/41/166175941.db2.gz MJFVBABKWSLDNT-UHFFFAOYSA-N 0 3 194.234 0.753 50 30 ACEAHN C=CCN1CCC(C(N)=O)CC1 72318906 166176156 /nfs/dbraw/zinc/17/61/56/166176156.db2.gz ILHHQEZUHFVLJM-UHFFFAOYSA-N 0 3 168.240 0.370 50 30 ACEAHN C=CCNC(=O)C(C)(C)N 19672323 166183282 /nfs/dbraw/zinc/18/32/82/166183282.db2.gz KYYFVGOSMTXZHU-UHFFFAOYSA-N 0 3 142.202 0.026 50 30 ACEAHN C=CCNC(=O)[C@@H](C)N1CCCC1 69459014 166183894 /nfs/dbraw/zinc/18/38/94/166183894.db2.gz DFDMWKRLRWUVJZ-SECBINFHSA-N 0 3 182.267 0.773 50 30 ACEAHN C=CCNC(=O)[C@H]1CCCCN1 19436383 166184683 /nfs/dbraw/zinc/18/46/83/166184683.db2.gz KCFQYMKLWXDPDY-MRVPVSSYSA-N 0 3 168.240 0.431 50 30 ACEAHN C=CCNC(=O)[C@@H]1CCCCN1 19436381 166185298 /nfs/dbraw/zinc/18/52/98/166185298.db2.gz KCFQYMKLWXDPDY-QMMMGPOBSA-N 0 3 168.240 0.431 50 30 ACEAHN C=CCNC(=O)[C@H](N)C(C)C 19484528 166185369 /nfs/dbraw/zinc/18/53/69/166185369.db2.gz LZMHBKIIJIZBFY-SSDOTTSWSA-N 0 3 156.229 0.272 50 30 ACEAHN C=CCNC(=O)[C@H](C)N1CCCC1 69459012 166185379 /nfs/dbraw/zinc/18/53/79/166185379.db2.gz DFDMWKRLRWUVJZ-VIFPVBQESA-N 0 3 182.267 0.773 50 30 ACEAHN C=CCNC(=O)[C@@H](N)C(C)C 11958258 166185494 /nfs/dbraw/zinc/18/54/94/166185494.db2.gz LZMHBKIIJIZBFY-ZETCQYMHSA-N 0 3 156.229 0.272 50 30 ACEAHN C=CCNCCC(=O)OCC 19736930 166187642 /nfs/dbraw/zinc/18/76/42/166187642.db2.gz INQFIHXHEMNAHH-UHFFFAOYSA-N 0 3 157.213 0.715 50 30 ACEAHN C=CCNCCC(=O)OC 19736929 166187894 /nfs/dbraw/zinc/18/78/94/166187894.db2.gz DEYVYXCZEYFXJG-UHFFFAOYSA-N 0 3 143.186 0.325 50 30 in-vitro ACEAHN C=CCNCC#CC 2509944 166188382 /nfs/dbraw/zinc/18/83/82/166188382.db2.gz LIIACOIRPHMPON-UHFFFAOYSA-N 0 3 109.172 0.785 50 30 in-vitro ACEAHN C=CCNCc1cnn(C)c1 20074894 166191050 /nfs/dbraw/zinc/19/10/50/166191050.db2.gz NWSULOULOSNMSE-UHFFFAOYSA-N 0 3 151.213 0.696 50 30 ACEAHN C=CCN[C@@]1(C)CCS(=O)(=O)C1 3865817 166191303 /nfs/dbraw/zinc/19/13/03/166191303.db2.gz ORJPJRJOQNUOPX-QMMMGPOBSA-N 0 3 189.280 0.339 50 30 ACEAHN C=CCN[C@]1(C)CCS(=O)(=O)C1 3163120 166193014 /nfs/dbraw/zinc/19/30/14/166193014.db2.gz ORJPJRJOQNUOPX-MRVPVSSYSA-N 0 3 189.280 0.339 50 30 ACEAHN C=CCOC1CNC1 42769751 166195911 /nfs/dbraw/zinc/19/59/11/166195911.db2.gz CYEPCOCPXFHKSW-UHFFFAOYSA-N 0 3 113.160 0.161 50 30 ACEAHN C=CCOc1coc(CN)cc1=O 36262814 166198332 /nfs/dbraw/zinc/19/83/32/166198332.db2.gz CNAQQSNASUJZBR-UHFFFAOYSA-N 0 3 181.191 0.663 50 30 ACEAHN C=CCNC(=O)C1(N)CCCCC1 19427948 166181843 /nfs/dbraw/zinc/18/18/43/166181843.db2.gz VOZYPOAFELOPFM-UHFFFAOYSA-N 0 3 182.267 0.950 50 30 in-vitro ACEAHN CCCC(C(=O)OCC)[N+](=O)[O-] 2141617 167026310 /nfs/dbraw/zinc/02/63/10/167026310.db2.gz UOWTWXAHMCQODZ-LURJTMIESA-N 0 3 175.184 0.995 50 30 ACEAHN CCCC(C(=O)OCC)[N+](=O)[O-] 2141618 167061642 /nfs/dbraw/zinc/06/16/42/167061642.db2.gz UOWTWXAHMCQODZ-ZCFIWIBFSA-N 0 3 175.184 0.995 50 30 ACEAHN CCN(C)C[C@@H]1CO1 37078787 167144977 /nfs/dbraw/zinc/14/49/77/167144977.db2.gz BVYSYNWYAWBXRT-ZCFIWIBFSA-N 0 3 115.176 0.337 50 30 in-vitro ACEAHN CCN(C)C[C@H]1CO1 37078788 167147199 /nfs/dbraw/zinc/14/71/99/167147199.db2.gz BVYSYNWYAWBXRT-LURJTMIESA-N 0 3 115.176 0.337 50 30 in-vitro ACEAHN CCN(CC)CC#CCO 2567245 167163425 /nfs/dbraw/zinc/16/34/25/167163425.db2.gz ACGZBRWTWOZSFU-UHFFFAOYSA-N 0 3 141.214 0.324 50 30 in-vitro ACEAHN CCN(CC)CC#CCOC(C)=O 2556442 167163988 /nfs/dbraw/zinc/16/39/88/167163988.db2.gz AQEDWWHCJSXKHP-UHFFFAOYSA-N 0 3 183.251 0.895 50 30 ACEAHN CCN(CC)CCNCCC#N 19736876 167165103 /nfs/dbraw/zinc/16/51/03/167165103.db2.gz SNLMPDMSCXQJJZ-UHFFFAOYSA-N 0 3 169.272 0.831 50 30 in-vitro ACEAHN CCN1CCC(C=O)CC1 54238661 167198133 /nfs/dbraw/zinc/19/81/33/167198133.db2.gz CJWYRHTUDJMLSU-UHFFFAOYSA-N 0 3 141.214 0.917 50 30 in-vitro ACEAHN CCN1CCC(=NO)CC1 3896905 167198474 /nfs/dbraw/zinc/19/84/74/167198474.db2.gz IIQOVJQOSPDVCT-UHFFFAOYSA-N 0 3 142.202 0.932 50 30 in-vitro ACEAHN CCN1CCC(N)(C#N)CC1 20178180 167202699 /nfs/dbraw/zinc/20/26/99/167202699.db2.gz OSKHEBDRYLYZPN-UHFFFAOYSA-N 0 3 153.229 0.323 50 30 in-vitro ACEAHN CCNCCC#N 1694008 167263071 /nfs/dbraw/zinc/26/30/71/167263071.db2.gz RUVUQOOKKGVDNN-UHFFFAOYSA-N 0 3 98.149 0.510 50 30 in-vitro ACEAHN CCNC[C@@H](C)C#N 32627748 167268671 /nfs/dbraw/zinc/26/86/71/167268671.db2.gz MEMSLHNPBLAMRW-LURJTMIESA-N 0 3 112.176 0.756 50 30 in-vitro 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154.213 0.714 50 30 ACEAHN CO/N=C\C1=CCCN(C)C1 36288991 168075049 /nfs/dbraw/zinc/07/50/49/168075049.db2.gz YMMXHEYLRHNXAB-TWGQIWQCSA-N 0 3 154.213 0.881 50 30 in-vitro ACEAHN COC(=O)C1(C#N)CCNCC1 49804892 168080954 /nfs/dbraw/zinc/08/09/54/168080954.db2.gz GNKQILAUTUVSDE-UHFFFAOYSA-N 0 3 168.196 0.053 50 30 in-vitro ACEAHN COCCN1CCC(C=O)CC1 54238680 168161001 /nfs/dbraw/zinc/16/10/01/168161001.db2.gz MXOCNXUPXVNEIJ-UHFFFAOYSA-N 0 3 171.240 0.544 50 30 ACEAHN COc1ccc(C=NNC(=N)N)cc1 4280748 168243916 /nfs/dbraw/zinc/24/39/16/168243916.db2.gz KBAGVDXUQHVTTE-WUXMJOGZSA-N 0 3 192.222 0.303 50 30 ACEAHN COc1ccc(C=NNC(=N)N)cc1 12366775 168244313 /nfs/dbraw/zinc/24/43/13/168244313.db2.gz KBAGVDXUQHVTTE-SDQBBNPISA-N 0 3 192.222 0.303 50 30 ACEAHN COc1cccc(C=NNC(=N)N)c1 6485003 168268357 /nfs/dbraw/zinc/26/83/57/168268357.db2.gz GOPCEBLOAPYJGK-WUXMJOGZSA-N 0 3 192.222 0.303 50 30 ACEAHN CSc1ccc(C(N)=NN)cc1 42013659 168309603 /nfs/dbraw/zinc/30/96/03/168309603.db2.gz PIFDFDADHWEFRR-UHFFFAOYSA-N 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