smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1cnc(C)cc1=O 16844251 537777821 /nfs/dbraw/zinc/77/78/21/537777821.db2.gz KOUPCNSVBBNJRM-UHFFFAOYSA-N 0 0 150.181 0.738 40 30 ACEBRN C#Cc1ncnc2n[nH]cc12 685937580 537812941 /nfs/dbraw/zinc/81/29/41/537812941.db2.gz KSZOVVVVPDDQCP-UHFFFAOYSA-N 0 0 144.137 0.334 40 30 ACEBRN C#Cc1ncnc2nccnc12 685937846 537813408 /nfs/dbraw/zinc/81/34/08/537813408.db2.gz WRAFDNDDTCZVHN-UHFFFAOYSA-N 0 0 156.148 0.401 40 30 ACEBRN C#Cc1cn(C)cn1 39240429 537835436 /nfs/dbraw/zinc/83/54/36/537835436.db2.gz KHQAFOOAJHOTDD-UHFFFAOYSA-N 0 0 106.128 0.401 40 30 ACEBRN O=C(Cc1ccc(O)c(O)c1)NO 39598162 537835521 /nfs/dbraw/zinc/83/55/21/537835521.db2.gz HLVCUCPRKQVKLQ-UHFFFAOYSA-N 0 0 183.163 0.146 40 30 ACEBRN N#Cc1nc(NN)ccc1F 725245460 537896345 /nfs/dbraw/zinc/89/63/45/537896345.db2.gz IIPGUVDVRKBOIR-UHFFFAOYSA-N 0 0 152.132 0.378 40 30 ACEBRN C=CCNc1ncnc2c1ncn2C 200455013 538183165 /nfs/dbraw/zinc/18/31/65/538183165.db2.gz UJMSXIGRPCNAOS-UHFFFAOYSA-N 0 0 189.222 0.961 40 30 ACEBRN N#Cc1cnn2c(N)ccnc12 211882207 538189924 /nfs/dbraw/zinc/18/99/24/538189924.db2.gz AXADJBHTHJDKQP-UHFFFAOYSA-N 0 0 159.152 0.183 40 30 ACEBRN C=CCC[NH2+][C@H](C)C(=O)[O-] 70593014 948985008 /nfs/dbraw/zinc/98/50/08/948985008.db2.gz BIBPZLSHNULEDH-ZCFIWIBFSA-N 0 0 143.186 0.625 40 30 ACEBRN C=CCC[NH2+][C@@H](C)C(=O)[O-] 70593013 948985167 /nfs/dbraw/zinc/98/51/67/948985167.db2.gz BIBPZLSHNULEDH-LURJTMIESA-N 0 0 143.186 0.625 40 30 ACEBRN N#Cc1cc(Cl)nc(N)n1 260717133 757049048 /nfs/dbraw/zinc/04/90/48/757049048.db2.gz IQZBDTXIXMTLJS-UHFFFAOYSA-N 0 0 154.560 0.584 40 30 ACEBRN CCO[C@@H](CC)/C(N)=N/O 43540915 572197222 /nfs/dbraw/zinc/19/72/22/572197222.db2.gz JZCJNIMPJADOTM-YFKPBYRVSA-N 0 0 146.190 0.548 40 30 ACEBRN CCCC[C@@H]1COC[C@@](C#N)(CO)N1 308575258 573404080 /nfs/dbraw/zinc/40/40/80/573404080.db2.gz GZZDDPOLSTTXBV-NXEZZACHSA-N 0 0 198.266 0.420 40 30 ACEBRN CCCC[C@@H]1COC[C@](C#N)(CO)N1 308575260 573405903 /nfs/dbraw/zinc/40/59/03/573405903.db2.gz GZZDDPOLSTTXBV-ZJUUUORDSA-N 0 0 198.266 0.420 40 30 ACEBRN C[C@H]1Oc2ncc(C#N)cc2NC1=O 514261199 572346779 /nfs/dbraw/zinc/34/67/79/572346779.db2.gz LAIFXYBXFBXORO-RXMQYKEDSA-N 0 0 189.174 0.673 40 30 ACEBRN C[C@]1(C#N)CCC1=O 238453864 573628344 /nfs/dbraw/zinc/62/83/44/573628344.db2.gz URDYAKCLRNWBEP-ZCFIWIBFSA-N 0 0 109.128 0.879 40 30 ACEBRN N#Cc1cc(Cl)cnc1NN 85352195 573829892 /nfs/dbraw/zinc/82/98/92/573829892.db2.gz PKWKVDLJFZOLHE-UHFFFAOYSA-N 0 0 168.587 0.892 40 30 ACEBRN FC(F)[C@H]1CO1 113218626 574047855 /nfs/dbraw/zinc/04/78/55/574047855.db2.gz FTCQYMALCXGFFQ-UWTATZPHSA-N 0 0 94.060 0.650 40 30 in-vitro ACEBRN CO[C@H]1C=CC=C[C@@H]1NC(=O)CS 26891871 1169061681 /nfs/dbraw/zinc/06/16/81/1169061681.db2.gz ZRMXSPASXHAGNV-YUMQZZPRSA-N 0 0 199.275 0.542 40 30 ACEBRN CO[C@@H]1C=CC=C[C@@H]1NC(=O)CS 26891865 1169062600 /nfs/dbraw/zinc/06/26/00/1169062600.db2.gz ZRMXSPASXHAGNV-JGVFFNPUSA-N 0 0 199.275 0.542 40 30 ACEBRN CO[C@@H]1C=CC=C[C@H]1NC(=O)CS 26891877 1169062932 /nfs/dbraw/zinc/06/29/32/1169062932.db2.gz ZRMXSPASXHAGNV-HTQZYQBOSA-N 0 0 199.275 0.542 40 30 ACEBRN CO[C@H]1C=CC=C[C@H]1NC(=O)CS 26891881 1169063721 /nfs/dbraw/zinc/06/37/21/1169063721.db2.gz ZRMXSPASXHAGNV-SFYZADRCSA-N 0 0 199.275 0.542 40 30 ACEBRN Cc1cc(N)c(C#N)cn1 88187487 1169126544 /nfs/dbraw/zinc/12/65/44/1169126544.db2.gz GDVQTMXLSDXAHQ-UHFFFAOYSA-N 0 0 133.154 0.844 40 30 ACEBRN C#CC12C3C4C5C3C1C5C42 95922027 1169129899 /nfs/dbraw/zinc/12/98/99/1169129899.db2.gz ITNOVWJTSZHDJY-UHFFFAOYSA-N 0 0 128.174 0.987 40 30 ACEBRN C#Cc1ccc(O)cn1 95630942 1169130120 /nfs/dbraw/zinc/13/01/20/1169130120.db2.gz UULWQTTWXJAZBO-UHFFFAOYSA-N 0 0 119.123 0.769 40 30 ACEBRN COC(=O)c1c(C#N)sn(C)c1=O 105346348 1169140815 /nfs/dbraw/zinc/14/08/15/1169140815.db2.gz FDPMMGIRZYOPBT-UHFFFAOYSA-N 0 0 198.203 0.105 40 30 ACEBRN CCOC(=O)/C(C(C)=O)=C(\C)N 105264649 1169141217 /nfs/dbraw/zinc/14/12/17/1169141217.db2.gz 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/nfs/dbraw/zinc/29/87/31/1169298731.db2.gz YWUJYMBVOFQRKL-UHFFFAOYSA-N 0 0 125.171 0.919 40 30 ACEBRN N#Cc1cnc2[nH]ccc2n1 204525962 1169314885 /nfs/dbraw/zinc/31/48/85/1169314885.db2.gz ZHCAJBRYXOJXNE-UHFFFAOYSA-N 0 0 144.137 0.830 40 30 ACEBRN N#Cc1cncc(CCO)c1 236512124 1169417739 /nfs/dbraw/zinc/41/77/39/1169417739.db2.gz IIFNDFHFIDIWBY-UHFFFAOYSA-N 0 0 148.165 0.488 40 30 ACEBRN N#CC1(C(F)F)CNC1 260914510 1169450389 /nfs/dbraw/zinc/45/03/89/1169450389.db2.gz TZFNWWLHBRUXEE-UHFFFAOYSA-N 0 0 132.113 0.365 40 30 ACEBRN C=CCn1nc(C2CC2)n(C)c1=O 585652051 1169689450 /nfs/dbraw/zinc/68/94/50/1169689450.db2.gz VXQNONXNUSUOHG-UHFFFAOYSA-N 0 0 179.223 0.645 40 30 ACEBRN CC#CCn1nc(C)n(C2CC2)c1=O 585650931 1169689726 /nfs/dbraw/zinc/68/97/26/1169689726.db2.gz HRUQUXNVOCYCJP-UHFFFAOYSA-N 0 0 191.234 0.711 40 30 ACEBRN CO[C@H]1C[C@H](C#N)C1 606301305 1169694267 /nfs/dbraw/zinc/69/42/67/1169694267.db2.gz BQOOGEUFVPSNRE-IZLXSQMJSA-N 0 0 111.144 0.935 40 30 ACEBRN CO[C@H]1C[C@@H](C#N)C1 606301306 1169695023 /nfs/dbraw/zinc/69/50/23/1169695023.db2.gz BQOOGEUFVPSNRE-OLQVQODUSA-N 0 0 111.144 0.935 40 30 ACEBRN CO[C@H]1C[C@@H](OS(C)(=O)=O)C1 1542984488 1170649501 /nfs/dbraw/zinc/64/95/01/1170649501.db2.gz VPPFAGZXGLASQF-OLQVQODUSA-N 0 0 180.225 0.140 40 30 ACEBRN CCn1ncc(C#N)c1[N+](=O)[O-] 1548918965 1170651493 /nfs/dbraw/zinc/65/14/93/1170651493.db2.gz XOSKZRRNAZTSLD-UHFFFAOYSA-N 0 0 166.140 0.683 40 30 ACEBRN O=C(C(O)[C@@H]1CO1)[C@H]1CO1 1560404630 1170661609 /nfs/dbraw/zinc/66/16/09/1170661609.db2.gz XMAZCMKOGIZINY-GQHINLGOSA-N 0 0 144.126 0.112 40 30 ACEBRN O=C(C(O)[C@@H]1CO1)[C@H]1CO1 1560404631 1170662034 /nfs/dbraw/zinc/66/20/34/1170662034.db2.gz XMAZCMKOGIZINY-JCWNNEBTSA-N 0 0 144.126 0.112 40 30 ACEBRN N#Cc1ccc(CC([NH3+])C(=O)[O-])cc1 1560408673 1170662410 /nfs/dbraw/zinc/66/24/10/1170662410.db2.gz PIENBJXBMLJCSK-UHFFFAOYSA-N 0 0 189.194 0.676 40 30 ACEBRN SCc1ncccn1 116946298 571797308 /nfs/dbraw/zinc/79/73/08/571797308.db2.gz JQYYPSMCISCIRS-UHFFFAOYSA-N 0 0 126.184 0.906 40 30 ACEBRN C[C@H]1O[C@@]1(C)C(=O)/C=C/N(C)C 4280660 571822547 /nfs/dbraw/zinc/82/25/47/571822547.db2.gz ICKHRVJHIOZULB-VZRAIFRISA-N 0 0 169.224 0.808 40 30 ACEBRN C=CCOS(=O)(=O)C=C 38874145 571860309 /nfs/dbraw/zinc/86/03/09/571860309.db2.gz UIEFMYGRHVOUTG-UHFFFAOYSA-N 0 0 148.183 0.662 40 30 ACEBRN C=C1CC(O)C1 196122670 571869886 /nfs/dbraw/zinc/86/98/86/571869886.db2.gz WFOPSFJXXFOZCD-UHFFFAOYSA-N 0 0 84.118 0.697 40 30 ACEBRN C#Cn1cccc1 38292281 571885849 /nfs/dbraw/zinc/88/58/49/571885849.db2.gz ZAGCNMNFUSSSGF-UHFFFAOYSA-N 0 0 91.113 0.927 40 30 in-vitro ACEBRN C#CC(C)(C#C)OCCO 36437554 571908730 /nfs/dbraw/zinc/90/87/30/571908730.db2.gz UDJHIXZBHOAPAF-UHFFFAOYSA-N 0 0 138.166 0.020 40 30 ACEBRN CCOC(CC=O)OCC 39243507 571914822 /nfs/dbraw/zinc/91/48/22/571914822.db2.gz WTRPATCGXBMKKJ-UHFFFAOYSA-N 0 0 146.186 0.975 40 30 ACEBRN C#CCCCCOS(C)(=O)=O 39271495 571918441 /nfs/dbraw/zinc/91/84/41/571918441.db2.gz XSECZSJAHVFTEN-UHFFFAOYSA-N 0 0 176.237 0.766 40 30 ACEBRN C=CCC1=C[C@@H](O)CC1=O 39376565 571924199 /nfs/dbraw/zinc/92/41/99/571924199.db2.gz ZSYLSLUMVHPZLE-SSDOTTSWSA-N 0 0 138.166 0.823 40 30 ACEBRN CC(=O)ONC(=N)c1ccccn1 33992238 572047227 /nfs/dbraw/zinc/04/72/27/572047227.db2.gz ZFEUDVTYWMRWMG-UHFFFAOYSA-N 0 0 179.179 0.265 40 30 ACEBRN CC(C)(C)C(=O)ON 34122123 572058239 /nfs/dbraw/zinc/05/82/39/572058239.db2.gz RSDAEJUBONORIX-UHFFFAOYSA-N 0 0 117.148 0.449 40 30 ACEBRN N#C[C@@H](N)C(=O)OCc1ccccc1 34157622 572058945 /nfs/dbraw/zinc/05/89/45/572058945.db2.gz BIAHCDGTHBPHIW-SECBINFHSA-N 0 0 190.202 0.581 40 30 ACEBRN N#C[C@H](N)C(=O)OCc1ccccc1 34157623 572060617 /nfs/dbraw/zinc/06/06/17/572060617.db2.gz BIAHCDGTHBPHIW-VIFPVBQESA-N 0 0 190.202 0.581 40 30 ACEBRN C1COC2(CC[C@H]3O[C@H]32)O1 34598977 572101220 /nfs/dbraw/zinc/10/12/20/572101220.db2.gz DAFTXCNZIJLWIO-PHDIDXHHSA-N 0 0 142.154 0.291 40 30 ACEBRN CCO[C@H](CC)/C(N)=N/O 43540916 572198360 /nfs/dbraw/zinc/19/83/60/572198360.db2.gz JZCJNIMPJADOTM-RXMQYKEDSA-N 0 0 146.190 0.548 40 30 ACEBRN C[C@H]1Oc2cnc(C#N)nc2NC1=O 514261210 572334182 /nfs/dbraw/zinc/33/41/82/572334182.db2.gz VGPQXFADCDAIRC-SCSAIBSYSA-N 0 0 190.162 0.068 40 30 ACEBRN C[C@H]1Oc2cnc(C#N)cc2NC1=O 514261048 572340658 /nfs/dbraw/zinc/34/06/58/572340658.db2.gz ZXHGHUNRHHWEPQ-RXMQYKEDSA-N 0 0 189.174 0.673 40 30 ACEBRN C[C@@H]1Oc2ncc(C#N)nc2NC1=O 514261197 572345081 /nfs/dbraw/zinc/34/50/81/572345081.db2.gz FMFLPHBUYZJJRE-BYPYZUCNSA-N 0 0 190.162 0.068 40 30 ACEBRN C[C@@H]1Oc2cnc(C#N)cc2NC1=O 514261049 572346389 /nfs/dbraw/zinc/34/63/89/572346389.db2.gz ZXHGHUNRHHWEPQ-YFKPBYRVSA-N 0 0 189.174 0.673 40 30 ACEBRN C[C@@H]1Oc2ncc(C#N)cc2NC1=O 514261200 572347469 /nfs/dbraw/zinc/34/74/69/572347469.db2.gz LAIFXYBXFBXORO-YFKPBYRVSA-N 0 0 189.174 0.673 40 30 ACEBRN C[C@@H]1Oc2cnc(C#N)nc2NC1=O 514261209 572350301 /nfs/dbraw/zinc/35/03/01/572350301.db2.gz VGPQXFADCDAIRC-BYPYZUCNSA-N 0 0 190.162 0.068 40 30 ACEBRN NN=Cc1ccc([N+](=O)[O-])cc1 13542678 572620472 /nfs/dbraw/zinc/62/04/72/572620472.db2.gz 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134.129 0.755 40 30 ACEBRN C[C@H](O)C#CC(F)(F)F 5515406 582525211 /nfs/dbraw/zinc/52/52/11/582525211.db2.gz UHGWURGSCDBZRO-BYPYZUCNSA-N 0 0 138.088 0.933 40 30 ACEBRN COC(=O)Cc1ccc(O)cc1C#N 238393303 582558229 /nfs/dbraw/zinc/55/82/29/582558229.db2.gz AAAHTWQJGFZKFC-UHFFFAOYSA-N 0 0 191.186 0.979 40 30 ACEBRN Cc1[nH]c(=O)c(C#N)cc1N 253534730 491045873 /nfs/dbraw/zinc/04/58/73/491045873.db2.gz MYEHCRXODYHEIP-UHFFFAOYSA-N 0 0 149.153 0.550 40 30 ACEBRN CON/C=C1\C=CC(=O)C(OC)=C1 59493413 1188771146 /nfs/dbraw/zinc/77/11/46/1188771146.db2.gz GFHNZIGSUNEQSB-VOTSOKGWSA-N 0 0 181.191 0.691 40 30 ACEBRN C[C@@]1(C#N)CC[C@H]1O 238473125 1188793606 /nfs/dbraw/zinc/79/36/06/1188793606.db2.gz WADHODHKOLPUAR-RITPCOANSA-N 0 0 111.144 0.671 40 30 ACEBRN C[C@@]1(C#N)CC[C@@H]1O 238473088 1188793621 /nfs/dbraw/zinc/79/36/21/1188793621.db2.gz WADHODHKOLPUAR-WDSKDSINSA-N 0 0 111.144 0.671 40 30 ACEBRN C[C@@H]1C[C@@H]2O[C@@H]2C=C[C@H](O)CC(=O)O1 250896063 1188795156 /nfs/dbraw/zinc/79/51/56/1188795156.db2.gz JCWPVPJYCLLPQL-XAVMHZPKSA-N 0 0 198.218 0.396 40 30 in-vitro ACEBRN O=C1[C@H](O)Oc2ccccc2N1O 5934859 132176927 /nfs/dbraw/zinc/17/69/27/132176927.db2.gz COVOPZQGJGUPEY-MRVPVSSYSA-N 0 0 181.147 0.120 40 30 endogenous,in-man ACEBRN O=C1[C@@H](O)Oc2ccccc2N1O 5934860 132181597 /nfs/dbraw/zinc/18/15/97/132181597.db2.gz COVOPZQGJGUPEY-QMMMGPOBSA-N 0 0 181.147 0.120 40 30 endogenous,in-man ACEBRN O/N=C1\CO[C@H]2C[C@H](O)CC[C@H]12 4532833 133418749 /nfs/dbraw/zinc/41/87/49/133418749.db2.gz FYGKUSWMKUVGGH-SXBDUNCISA-N 0 0 171.196 0.376 40 30 ACEBRN [N-]=[N+]=Nc1nc2nonc2nc1N 408719328 133441728 /nfs/dbraw/zinc/44/17/28/133441728.db2.gz CGPBCIWMNLTGFF-UHFFFAOYSA-N 0 0 178.115 0.537 40 30 ACEBRN C=CCn1nnc(NC(=O)CC)n1 10010751 136407578 /nfs/dbraw/zinc/40/75/78/136407578.db2.gz JFZUTTWXSKMUIA-UHFFFAOYSA-N 0 0 181.199 0.208 40 30 ACEBRN N#CCN1CCCC(=O)C1 86492537 136411390 /nfs/dbraw/zinc/41/13/90/136411390.db2.gz USJMKTQWLOQYIQ-UHFFFAOYSA-N 0 0 138.170 0.175 40 30 ACEBRN Cc1nc(C#N)c(N(C)C)o1 192191 342931322 /nfs/dbraw/zinc/93/13/22/342931322.db2.gz KMUIFUDOVUPUET-UHFFFAOYSA-N 0 0 151.169 0.921 40 30 ACEBRN Cc1nc(C#N)c(N)[n+]([O-])c1Cl 1558916 342946999 /nfs/dbraw/zinc/94/69/99/342946999.db2.gz VBQCOPFBBNLCKV-UHFFFAOYSA-N 0 0 184.586 0.131 40 30 ACEBRN CC(=O)OCCC#N 1555375 342947055 /nfs/dbraw/zinc/94/70/55/342947055.db2.gz IJJJSNBMFDDFBC-UHFFFAOYSA-N 0 0 113.116 0.463 40 30 ACEBRN Cc1cccc[n+]1CC(=O)[O-] 1665221 342955198 /nfs/dbraw/zinc/95/51/98/342955198.db2.gz GKQUOEYTUXLOBV-UHFFFAOYSA-O 0 0 152.173 0.367 40 30 ACEBRN CC1(C)C[C@@](C)(O)NC(=O)[C@H]1C#N 1609921 342952077 /nfs/dbraw/zinc/95/20/77/342952077.db2.gz XDWBIWRQRCKUNQ-HZGVNTEJSA-N 0 0 182.223 0.381 40 30 ACEBRN Cc1ccc[n+](CC(=O)[O-])c1 1665222 342955236 /nfs/dbraw/zinc/95/52/36/342955236.db2.gz VFXBAVJDDVKDJA-UHFFFAOYSA-O 0 0 152.173 0.367 40 30 ACEBRN C[C@](C#N)(C(N)=O)c1ccccc1 1751894 342963832 /nfs/dbraw/zinc/96/38/32/342963832.db2.gz NAAZFNSIBGLOSW-SNVBAGLBSA-N 0 0 174.203 0.953 40 30 ACEBRN CN(C)/N=C/c1cccnc1 1755339 342963841 /nfs/dbraw/zinc/96/38/41/342963841.db2.gz NZYKDXOVAADJHS-JXMROGBWSA-N 0 0 149.197 0.977 40 30 ACEBRN CCCC[C@H](C#N)C(=O)NC(N)=O 2042818 342968911 /nfs/dbraw/zinc/96/89/11/342968911.db2.gz HURIVQHDHYOSBV-ZCFIWIBFSA-N 0 0 183.211 0.511 40 30 ACEBRN CN=C(C)NC#N 2539979 342975435 /nfs/dbraw/zinc/97/54/35/342975435.db2.gz HGUZMABFJZHYJY-UHFFFAOYSA-N 0 0 97.121 0.105 40 30 ACEBRN CCn1cc([N+](=O)[O-])c(C#N)n1 2537514 342975396 /nfs/dbraw/zinc/97/53/96/342975396.db2.gz GKEDYTKCFVAHMZ-UHFFFAOYSA-N 0 0 166.140 0.683 40 30 ACEBRN CN(N)c1ccc(C#N)cc1[N+](=O)[O-] 4277485 342990146 /nfs/dbraw/zinc/99/01/46/342990146.db2.gz SFZHGIKFLKHDHX-UHFFFAOYSA-N 0 0 192.178 0.776 40 30 ACEBRN Cc1[nH]nc(C#N)c1N 4878135 342996507 /nfs/dbraw/zinc/99/65/07/342996507.db2.gz FMPXYDMXPUDEJG-UHFFFAOYSA-N 0 0 122.131 0.172 40 30 ACEBRN Cc1[nH]nc(C#N)c1[N+](=O)[O-] 4878133 342996513 /nfs/dbraw/zinc/99/65/13/342996513.db2.gz GYLMTIPQIFVYBC-UHFFFAOYSA-N 0 0 152.113 0.498 40 30 ACEBRN CC1(C)C[C@](C)(O)NC(=O)[C@H]1C#N 4934457 342996911 /nfs/dbraw/zinc/99/69/11/342996911.db2.gz XDWBIWRQRCKUNQ-MUWHJKNJSA-N 0 0 182.223 0.381 40 30 ACEBRN CC/C=N\NC 4946289 342996923 /nfs/dbraw/zinc/99/69/23/342996923.db2.gz CFYWNDYYRPLZQO-XQRVVYSFSA-N 0 0 86.138 0.602 40 30 ACEBRN CC(C=O)=CO 5012291 342998369 /nfs/dbraw/zinc/99/83/69/342998369.db2.gz VXYSFSCCSQAYJV-UHFFFAOYSA-N 0 0 86.090 0.020 40 30 ACEBRN CC/C=N/NC 5459592 343003102 /nfs/dbraw/zinc/00/31/02/343003102.db2.gz CFYWNDYYRPLZQO-GQCTYLIASA-N 0 0 86.138 0.602 40 30 ACEBRN C[C@H](O)COCC#CC(C)(C)O 5515614 343004315 /nfs/dbraw/zinc/00/43/15/343004315.db2.gz ZFRCVNMGQGOBJI-QMMMGPOBSA-N 0 0 172.224 0.158 40 30 ACEBRN C=CCNC(=O)Nc1cnsn1 6022247 343011139 /nfs/dbraw/zinc/01/11/39/343011139.db2.gz UDDDQJJUJWPPQA-UHFFFAOYSA-N 0 0 184.224 0.846 40 30 ACEBRN C[C@H]1CC(=O)N=C(SCC#N)N1 6795610 343016432 /nfs/dbraw/zinc/01/64/32/343016432.db2.gz DLIFRLYCOOBIHT-YFKPBYRVSA-N 0 0 183.236 0.508 40 30 ACEBRN CC/C(C)=N\NC(N)=S 8579328 343019009 /nfs/dbraw/zinc/01/90/09/343019009.db2.gz NCQXVINEPVAIDB-DAXSKMNVSA-N 0 0 145.231 0.606 40 30 in-vivo ACEBRN Cc1cnc(C#N)c(-n2ccnc2)n1 13283428 343033673 /nfs/dbraw/zinc/03/36/73/343033673.db2.gz FVUHQSPGOJPMPR-UHFFFAOYSA-N 0 0 185.190 0.842 40 30 ACEBRN CN/N=C1/C(=O)Nc2ccc(C)cc21 17174982 343046439 /nfs/dbraw/zinc/04/64/39/343046439.db2.gz SFJNBMKINXKQPW-UHFFFAOYSA-N 0 0 189.218 0.871 40 30 ACEBRN Cc1cc([C@@H]2CO2)n(C)n1 23880150 343084485 /nfs/dbraw/zinc/08/44/85/343084485.db2.gz MGTPSNKIBPERIL-ZETCQYMHSA-N 0 0 138.170 0.800 40 30 ACEBRN CC(C)[C@@H](S)CO 34257028 343114879 /nfs/dbraw/zinc/11/48/79/343114879.db2.gz QBYYSQQYPUMFOX-YFKPBYRVSA-N 0 0 120.217 0.933 40 30 endogenous,in-man ACEBRN CCn1cc(C#N)c(N)n1 34448194 343119425 /nfs/dbraw/zinc/11/94/25/343119425.db2.gz OALFQLAIPMSUAW-UHFFFAOYSA-N 0 0 136.158 0.357 40 30 ACEBRN C=C(CO)C(=O)OC(C)(C)C 38522770 343188696 /nfs/dbraw/zinc/18/86/96/343188696.db2.gz SVBJTBWVTZLHIZ-UHFFFAOYSA-N 0 0 158.197 0.877 40 30 ACEBRN C#CCN1C=CC(C(=N)N=O)=CC1 38203967 343185704 /nfs/dbraw/zinc/18/57/04/343185704.db2.gz HTOYXZFMEQHXAZ-UHFFFAOYSA-N 0 0 175.191 0.899 40 30 ACEBRN CC1=CC(=O)CC1=O 38246789 343186016 /nfs/dbraw/zinc/18/60/16/343186016.db2.gz YBLTZWVPLZWIQF-UHFFFAOYSA-N 0 0 110.112 0.475 40 30 ACEBRN CC(C)NC(=O)C1(C#N)CC1 45795785 343272413 /nfs/dbraw/zinc/27/24/13/343272413.db2.gz ZMBKPMHHFBCSLM-UHFFFAOYSA-N 0 0 152.197 0.815 40 30 ACEBRN C[C@](C#N)(NCCO)C1CC1 53707835 343315205 /nfs/dbraw/zinc/31/52/05/343315205.db2.gz CMFZVNDMQXSVLM-MRVPVSSYSA-N 0 0 154.213 0.261 40 30 ACEBRN CC1(COC[C@H]2CO2)COC1 66309258 343409566 /nfs/dbraw/zinc/40/95/66/343409566.db2.gz PBGHNKDQOQNIJF-ZETCQYMHSA-N 0 0 158.197 0.438 40 30 ACEBRN CC(C)c1nn(C)c(N)c1C#N 66339242 343410462 /nfs/dbraw/zinc/41/04/62/343410462.db2.gz VBNVMLVGOHLKJI-UHFFFAOYSA-N 0 0 164.212 0.997 40 30 ACEBRN CCn1nccc1C(=O)NC[C@@H]1CO1 95096792 343682004 /nfs/dbraw/zinc/68/20/04/343682004.db2.gz NGYFIOBOCQSFTN-SSDOTTSWSA-N 0 0 195.222 0.032 40 30 ACEBRN CCC1=C(C(=O)OC)C(=O)[C@H](C)O1 95616606 343684394 /nfs/dbraw/zinc/68/43/94/343684394.db2.gz RNFRVBXZWXNWNF-YFKPBYRVSA-N 0 0 184.191 0.811 40 30 in-vitro ACEBRN CC[C@H](/C(C)=N/O)S(C)(=O)=O 96524582 343698209 /nfs/dbraw/zinc/69/82/09/343698209.db2.gz OALNKECDIUFPKI-LUFONEFESA-N 0 0 179.241 0.660 40 30 ACEBRN CNC=C1C(=O)CCC1=O 100225828 343713286 /nfs/dbraw/zinc/71/32/86/343713286.db2.gz WUIWOXSPCNAGIR-UHFFFAOYSA-N 0 0 139.154 0.022 40 30 ACEBRN O[C@@H](C=S)CS 104162446 343729362 /nfs/dbraw/zinc/72/93/62/343729362.db2.gz JDSCLJZNSHQXNY-VKHMYHEASA-N 0 0 122.214 0.277 40 30 ACEBRN CC(C)[C@H]1OC(N)=CC1=O 110771390 343753752 /nfs/dbraw/zinc/75/37/52/343753752.db2.gz CFYYAANIODLEOI-SSDOTTSWSA-N 0 0 141.170 0.410 40 30 ACEBRN C#CC(=O)OCCCC 2168575 166011046 /nfs/dbraw/zinc/01/10/46/166011046.db2.gz MVRXKXMBNDEGTE-UHFFFAOYSA-N 0 0 126.155 0.963 40 30 ACEBRN C#CC(=O)O[C@H]1C(=O)OCC1(C)C 3852339 166011128 /nfs/dbraw/zinc/01/11/28/166011128.db2.gz WIDYOJPWQWFSDI-ZETCQYMHSA-N 0 0 182.175 0.114 40 30 ACEBRN C#CC(=O)NC(C)C 82266217 166011619 /nfs/dbraw/zinc/01/16/19/166011619.db2.gz GWLCOGAYMMOKBU-UHFFFAOYSA-N 0 0 111.144 0.144 40 30 ACEBRN C#CCC(=O)OCC 88187517 166013610 /nfs/dbraw/zinc/01/36/10/166013610.db2.gz YUIKUBSCWKOQKS-UHFFFAOYSA-N 0 0 112.128 0.573 40 30 in-vitro ACEBRN C#CCC(C)(C)C(N)=O 1721070 166013785 /nfs/dbraw/zinc/01/37/85/166013785.db2.gz WEULRKCGOWJPQR-UHFFFAOYSA-N 0 0 125.171 0.521 40 30 ACEBRN C#CC1(OC[C@@H](O)CO)CCCCC1 1752829 166013850 /nfs/dbraw/zinc/01/38/50/166013850.db2.gz ROUVRJYBHHZMMS-JTQLQIEISA-N 0 0 198.262 0.692 40 30 ACEBRN C#CC(C)(C)OCCOCCO 2144163 166013987 /nfs/dbraw/zinc/01/39/87/166013987.db2.gz SSHCSHFVWKZMQX-UHFFFAOYSA-N 0 0 172.224 0.424 40 30 ACEBRN C#CC(C)(C)OC[C@@H]1CO1 5179323 166014109 /nfs/dbraw/zinc/01/41/09/166014109.db2.gz CZIQVPJGFVFPOR-ZETCQYMHSA-N 0 0 140.182 0.814 40 30 ACEBRN C#CCC1=C(C)[C@@H](O)CC1=O 2547798 166014197 /nfs/dbraw/zinc/01/41/97/166014197.db2.gz ISFGTDAAYLSOFY-QMMMGPOBSA-N 0 0 150.177 0.660 40 30 ACEBRN C#CCC(=C)S(=O)(=O)CC 96532228 166014213 /nfs/dbraw/zinc/01/42/13/166014213.db2.gz FGRIUVSWOVVXPX-UHFFFAOYSA-N 0 0 158.222 0.958 40 30 ACEBRN C#CC1=CC(=O)C(OC)=CC1=O 1590343 166014242 /nfs/dbraw/zinc/01/42/42/166014242.db2.gz ISBDNZMXGHATOW-UHFFFAOYSA-N 0 0 162.144 0.228 40 30 ACEBRN C#CC1(OC[C@H](O)CO)CCCCC1 2034945 166014455 /nfs/dbraw/zinc/01/44/55/166014455.db2.gz ROUVRJYBHHZMMS-SNVBAGLBSA-N 0 0 198.262 0.692 40 30 ACEBRN C#CC1(O)CCC2(CC1)OCCO2 38251439 166014592 /nfs/dbraw/zinc/01/45/92/166014592.db2.gz GBKHOSZWZAISIU-UHFFFAOYSA-N 0 0 182.219 0.668 40 30 ACEBRN C#CC=C 250534029 166014606 /nfs/dbraw/zinc/01/46/06/166014606.db2.gz WFYPICNXBKQZGB-UHFFFAOYSA-N 0 0 52.076 0.806 40 30 in-vitro ACEBRN C#CCC(=C)S(C)(=O)=O 96532226 166014835 /nfs/dbraw/zinc/01/48/35/166014835.db2.gz PPKZDOTZDWHSSX-UHFFFAOYSA-N 0 0 144.195 0.568 40 30 ACEBRN C#CCC1=C(C)[C@H](O)CC1=O 38265398 166014846 /nfs/dbraw/zinc/01/48/46/166014846.db2.gz ISFGTDAAYLSOFY-MRVPVSSYSA-N 0 0 150.177 0.660 40 30 ACEBRN C#CC(C)(C)OCCO 1670140 166014903 /nfs/dbraw/zinc/01/49/03/166014903.db2.gz ITDLQTDXCICMSK-UHFFFAOYSA-N 0 0 128.171 0.407 40 30 ACEBRN C#CC1=CCCC1=O 91251966 166014973 /nfs/dbraw/zinc/01/49/73/166014973.db2.gz JJWRTWANMMASGG-UHFFFAOYSA-N 0 0 106.124 0.909 40 30 ACEBRN C#CC(C)(C)OC[C@H]1CO1 1702064 166015050 /nfs/dbraw/zinc/01/50/50/166015050.db2.gz CZIQVPJGFVFPOR-SSDOTTSWSA-N 0 0 140.182 0.814 40 30 ACEBRN C#CCC1(C)C(=O)CCC1=O 5414850 166015188 /nfs/dbraw/zinc/01/51/88/166015188.db2.gz LQCXAPHLYVLUKY-UHFFFAOYSA-N 0 0 150.177 0.948 40 30 ACEBRN C#CCCC=O 36447710 166015245 /nfs/dbraw/zinc/01/52/45/166015245.db2.gz VWYVHZFRBJJWSM-UHFFFAOYSA-N 0 0 82.102 0.599 40 30 in-vitro ACEBRN C#CCC#C 2390335 166015250 /nfs/dbraw/zinc/01/52/50/166015250.db2.gz MDROPVLMRLHTDK-UHFFFAOYSA-N 0 0 64.087 0.643 40 30 ACEBRN C#CCCCCNN 104564509 166016045 /nfs/dbraw/zinc/01/60/45/166016045.db2.gz BVTLLWWJWDDZQM-UHFFFAOYSA-N 0 0 112.176 0.253 40 30 ACEBRN C#CCN(C)C(=O)c1ccn(C)n1 96528729 166016712 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ACEBRN N#Cc1cccnc1C(=N)N 71186748 169126541 /nfs/dbraw/zinc/12/65/41/169126541.db2.gz VIELCQMPNJLDFM-UHFFFAOYSA-N 0 0 146.153 0.237 40 30 ACEBRN N#Cc1ccn2ncnc2c1 82750022 169126607 /nfs/dbraw/zinc/12/66/07/169126607.db2.gz FKVNYPRXEFGGNO-UHFFFAOYSA-N 0 0 144.137 0.601 40 30 ACEBRN N#Cc1ccn(CCF)n1 95098615 169126734 /nfs/dbraw/zinc/12/67/34/169126734.db2.gz AWZVLDIVXHRLII-UHFFFAOYSA-N 0 0 139.133 0.724 40 30 ACEBRN N#Cc1ccnc(=S)[nH]1 72206912 169126938 /nfs/dbraw/zinc/12/69/38/169126938.db2.gz SKEOFJGCGAOJAR-UHFFFAOYSA-N 0 0 137.167 0.637 40 30 ACEBRN N#Cc1cccn1-n1cnnc1 223721197 169127029 /nfs/dbraw/zinc/12/70/29/169127029.db2.gz DCWXEJDJIJSADP-UHFFFAOYSA-N 0 0 159.152 0.263 40 30 ACEBRN N#Cc1cccnc1CN 82836786 169127043 /nfs/dbraw/zinc/12/70/43/169127043.db2.gz HIWFHCLFOZYPPX-UHFFFAOYSA-N 0 0 133.154 0.412 40 30 ACEBRN N#Cc1ccnc(-n2ccnc2)n1 72206918 169127154 /nfs/dbraw/zinc/12/71/54/169127154.db2.gz WAMUFYZVSUCHGM-UHFFFAOYSA-N 0 0 171.163 0.534 40 30 ACEBRN N#Cc1cccnc1C(N)=O 21985499 169127163 /nfs/dbraw/zinc/12/71/63/169127163.db2.gz PFKPTCLDFSITFB-UHFFFAOYSA-N 0 0 147.137 0.052 40 30 ACEBRN N#Cc1ccnc(N2CC[C@H](O)C2)c1 61707430 169127367 /nfs/dbraw/zinc/12/73/67/169127367.db2.gz WUXPDNUFJGJSHR-VIFPVBQESA-N 0 0 189.218 0.524 40 30 ACEBRN N#Cc1cccnc1SCC(N)=O 71195842 169127556 /nfs/dbraw/zinc/12/75/56/169127556.db2.gz CEIOQDAFVFEAJM-UHFFFAOYSA-N 0 0 193.231 0.531 40 30 ACEBRN N#Cc1cccnc1[N+](=O)[O-] 45787079 169127658 /nfs/dbraw/zinc/12/76/58/169127658.db2.gz RKJPWKKECQQVSX-UHFFFAOYSA-N 0 0 149.109 0.861 40 30 ACEBRN N#Cc1ccnc(N2CC[C@@H](O)C2)c1 61707431 169127713 /nfs/dbraw/zinc/12/77/13/169127713.db2.gz WUXPDNUFJGJSHR-SECBINFHSA-N 0 0 189.218 0.524 40 30 ACEBRN N#Cc1cccnc1CO 35570022 169127828 /nfs/dbraw/zinc/12/78/28/169127828.db2.gz WKERUWSCAVHYBQ-UHFFFAOYSA-N 0 0 134.138 0.446 40 30 ACEBRN N#Cc1cnc(N)cc1N 53277158 169128258 /nfs/dbraw/zinc/12/82/58/169128258.db2.gz TWMYIGNIDPMOSD-UHFFFAOYSA-N 0 0 134.142 0.118 40 30 ACEBRN N#Cc1cnc(F)c(N)c1 71255848 169128301 /nfs/dbraw/zinc/12/83/01/169128301.db2.gz IFGLKQAPPNPXQG-UHFFFAOYSA-N 0 0 137.117 0.675 40 30 ACEBRN N#Cc1cnc2c(c1)CC[C@@H]2O 96029020 169128374 /nfs/dbraw/zinc/12/83/74/169128374.db2.gz NCMYFVPRGVHPDH-QMMMGPOBSA-N 0 0 160.176 0.933 40 30 ACEBRN N#Cc1cnc2n(c1=N)CCCCC2 1767295 169128399 /nfs/dbraw/zinc/12/83/99/169128399.db2.gz DKAOZMRNFGFHCQ-UHFFFAOYSA-N 0 0 188.234 0.961 40 30 ACEBRN N#Cc1cnc2c(c1)CC[C@H]2O 96029021 169128447 /nfs/dbraw/zinc/12/84/47/169128447.db2.gz NCMYFVPRGVHPDH-MRVPVSSYSA-N 0 0 160.176 0.933 40 30 ACEBRN N#Cc1cnc(-c2ccccn2)nc1N 2576781 169128460 /nfs/dbraw/zinc/12/84/60/169128460.db2.gz LCQNWAJTDIKVMZ-UHFFFAOYSA-N 0 0 197.201 0.992 40 30 ACEBRN N#Cc1c[nH]cc(C=O)c1=O 263618331 169128478 /nfs/dbraw/zinc/12/84/78/169128478.db2.gz SKYFRVNULYCYMW-UHFFFAOYSA-N 0 0 148.121 0.471 40 30 ACEBRN N#Cc1cnc2nc[nH]c(=O)c2c1 95532029 169128529 /nfs/dbraw/zinc/12/85/29/169128529.db2.gz MIGQRVKRNVNJLU-UHFFFAOYSA-N 0 0 172.147 0.602 40 30 ACEBRN N#Cc1cnc(N)c(Cl)n1 223700096 169128589 /nfs/dbraw/zinc/12/85/89/169128589.db2.gz XGICENWDEDSFNC-UHFFFAOYSA-N 0 0 154.560 0.584 40 30 ACEBRN N#Cc1cncc(C#N)n1 91252243 169128935 /nfs/dbraw/zinc/12/89/35/169128935.db2.gz LNTNLQQGRYTCJI-UHFFFAOYSA-N 0 0 130.110 0.220 40 30 ACEBRN N#Cc1cnc2cccnn12 24551661 169128939 /nfs/dbraw/zinc/12/89/39/169128939.db2.gz YLXWTAXPOOYRSL-UHFFFAOYSA-N 0 0 144.137 0.601 40 30 ACEBRN N#Cc1c[nH]c2cc(=O)[nH]c-2c1 44712930 169128986 /nfs/dbraw/zinc/12/89/86/169128986.db2.gz IAQJCKMVCXPHJA-UHFFFAOYSA-N 0 0 159.148 0.448 40 30 in-vitro ACEBRN N#Cc1cnc(N)c([N+](=O)[O-])c1 21981864 169129018 /nfs/dbraw/zinc/12/90/18/169129018.db2.gz ZGTFLMGAQVWJEL-UHFFFAOYSA-N 0 0 164.124 0.444 40 30 ACEBRN N#Cc1cnc2ncccn12 24551613 169129052 /nfs/dbraw/zinc/12/90/52/169129052.db2.gz XTUJSIKOSHFIKB-UHFFFAOYSA-N 0 0 144.137 0.601 40 30 ACEBRN N#Cc1cnc(N)c(N)c1 39051949 169129085 /nfs/dbraw/zinc/12/90/85/169129085.db2.gz AZSZQUXILYAWCD-UHFFFAOYSA-N 0 0 134.142 0.118 40 30 ACEBRN N#Cc1ccnn1CCF 95098614 169129122 /nfs/dbraw/zinc/12/91/22/169129122.db2.gz NXXUSKRAQHNUQP-UHFFFAOYSA-N 0 0 139.133 0.724 40 30 ACEBRN N#Cc1c[nH]c2ccnn2c1=O 34596428 169129136 /nfs/dbraw/zinc/12/91/36/169129136.db2.gz TYZVCSBAMHPJOD-UHFFFAOYSA-N 0 0 160.136 0.307 40 30 ACEBRN N#Cc1cnc(CN)s1 38540482 169129192 /nfs/dbraw/zinc/12/91/92/169129192.db2.gz CDAUZZAJBNFDIE-UHFFFAOYSA-N 0 0 139.183 0.473 40 30 in-vitro ACEBRN N#Cc1cnc(N2CCCC2)nc1 96511729 169129220 /nfs/dbraw/zinc/12/92/20/169129220.db2.gz SUWSIDIMQDOITJ-UHFFFAOYSA-N 0 0 174.207 0.948 40 30 ACEBRN N#Cc1cn(Cc2cccnc2)nc1N 96510420 169129283 /nfs/dbraw/zinc/12/92/83/169129283.db2.gz SAKJTCLZEFLEAN-UHFFFAOYSA-N 0 0 199.217 0.780 40 30 ACEBRN N#Cc1cnc(N)nc1C1CC1 223697280 169129300 /nfs/dbraw/zinc/12/93/00/169129300.db2.gz PUGKOIJQAZVGCI-UHFFFAOYSA-N 0 0 160.180 0.808 40 30 ACEBRN N#Cc1cnc(-c2ccncc2)nc1N 2555757 169129370 /nfs/dbraw/zinc/12/93/70/169129370.db2.gz DHNOAUDHLPLXQG-UHFFFAOYSA-N 0 0 197.201 0.992 40 30 ACEBRN N#Cc1cnc2c(c1)CCN2 40539567 169129372 /nfs/dbraw/zinc/12/93/72/169129372.db2.gz UFNOCUCGEQCHBC-UHFFFAOYSA-N 0 0 145.165 0.921 40 30 ACEBRN N#Cc1cnc(C#N)cn1 34375739 169129404 /nfs/dbraw/zinc/12/94/04/169129404.db2.gz JVOPXXDHVVCVIJ-UHFFFAOYSA-N 0 0 130.110 0.220 40 30 in-vitro ACEBRN N#Cc1cn(CC2CC2)nc1N 96510418 169129474 /nfs/dbraw/zinc/12/94/74/169129474.db2.gz LHKFJISEXXQLHV-UHFFFAOYSA-N 0 0 162.196 0.747 40 30 ACEBRN N#Cc1cnc(N)c(Br)n1 223700175 169129507 /nfs/dbraw/zinc/12/95/07/169129507.db2.gz OXSZJAFUQCTNNC-UHFFFAOYSA-N 0 0 199.011 0.693 40 30 ACEBRN N#Cc1cncc([N+](=O)[O-])c1N 42750708 169129786 /nfs/dbraw/zinc/12/97/86/169129786.db2.gz OCHSJVLVASQBNJ-UHFFFAOYSA-N 0 0 164.124 0.444 40 30 ACEBRN N#Cc1cnccc1CCO 97454969 169129820 /nfs/dbraw/zinc/12/98/20/169129820.db2.gz OPUJRHFYIBQXDW-UHFFFAOYSA-N 0 0 148.165 0.488 40 30 ACEBRN N#Cc1cnn2cc[nH]c12 5647555 169129972 /nfs/dbraw/zinc/12/99/72/169129972.db2.gz ZGDPMMNCASKHKU-UHFFFAOYSA-N 0 0 132.126 0.534 40 30 in-vitro ACEBRN N#Cc1cnn(CCCO)c1 96528724 169130170 /nfs/dbraw/zinc/13/01/70/169130170.db2.gz DEKYJBBRBMHCNA-UHFFFAOYSA-N 0 0 151.169 0.137 40 30 ACEBRN N#Cc1cnn(C[C@@H]2CCCO2)c1 96526501 169130189 /nfs/dbraw/zinc/13/01/89/169130189.db2.gz MRCFAUAHCNBTOT-VIFPVBQESA-N 0 0 177.207 0.934 40 30 ACEBRN N#Cc1cnoc1C#N 90568456 169130361 /nfs/dbraw/zinc/13/03/61/169130361.db2.gz MHAFXALZGJGCFW-UHFFFAOYSA-N 0 0 119.083 0.418 40 30 ACEBRN N#Cc1cnn(C2CC2)c1N 18589760 169130378 /nfs/dbraw/zinc/13/03/78/169130378.db2.gz FFRVJMPRRCRKNL-UHFFFAOYSA-N 0 0 148.169 0.672 40 30 ACEBRN N#Cc1cnn(C[C@H]2CCCO2)c1 96526504 169130417 /nfs/dbraw/zinc/13/04/17/169130417.db2.gz MRCFAUAHCNBTOT-SECBINFHSA-N 0 0 177.207 0.934 40 30 ACEBRN N#Cc1cnccc1C=O 71260827 169130439 /nfs/dbraw/zinc/13/04/39/169130439.db2.gz PPDCVCUPLHQBQR-UHFFFAOYSA-N 0 0 132.122 0.766 40 30 in-vitro ACEBRN N#Cc1cnccc1[N+](=O)[O-] 21982000 169130505 /nfs/dbraw/zinc/13/05/05/169130505.db2.gz RSWUDFDGDSLOGK-UHFFFAOYSA-N 0 0 149.109 0.861 40 30 ACEBRN N#Cc1cncnc1CF 95643285 169130735 /nfs/dbraw/zinc/13/07/35/169130735.db2.gz ITPQZSPYAQEUQC-UHFFFAOYSA-N 0 0 137.117 0.818 40 30 ACEBRN N#Cc1cnoc1N1CCOCC1 35330 169130745 /nfs/dbraw/zinc/13/07/45/169130745.db2.gz PJFIQFIFOASNPG-UHFFFAOYSA-N 0 0 179.179 0.383 40 30 ACEBRN N#Cc1cnn(-c2cccnc2)c1N 90568277 169130761 /nfs/dbraw/zinc/13/07/61/169130761.db2.gz UUXPHPYQUCVVKO-UHFFFAOYSA-N 0 0 185.190 0.721 40 30 ACEBRN N#Cc1cnn(Cn2cc(N)cn2)c1 62701565 169130767 /nfs/dbraw/zinc/13/07/67/169130767.db2.gz KEFJUGFVXOOFJL-UHFFFAOYSA-N 0 0 188.194 0.039 40 30 ACEBRN N#Cc1ncnc2cc[nH]c12 89223694 169131176 /nfs/dbraw/zinc/13/11/76/169131176.db2.gz VTIXNHGMCUFVHB-UHFFFAOYSA-N 0 0 144.137 0.830 40 30 ACEBRN N#Cc1ncsc1N 98095520 169131468 /nfs/dbraw/zinc/13/14/68/169131468.db2.gz ZCZQTYANSLFOOT-UHFFFAOYSA-N 0 0 125.156 0.597 40 30 ACEBRN N#Cc1nnc2n1CCC2 24398278 169131536 /nfs/dbraw/zinc/13/15/36/169131536.db2.gz ZXVRZZCVHQJGNH-UHFFFAOYSA-N 0 0 134.142 0.096 40 30 ACEBRN N#Cc1ncoc1N 1720396 169131543 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169132967 /nfs/dbraw/zinc/13/29/67/169132967.db2.gz WDKQNCOJYGKYPL-UHFFFAOYSA-N 0 0 143.190 0.176 40 30 ACEBRN N/C(NC1CCCC1)=[NH+]\O 26895421 169132976 /nfs/dbraw/zinc/13/29/76/169132976.db2.gz GSNZBVDOEFOVCY-UHFFFAOYSA-N 0 0 143.190 0.223 40 30 ACEBRN NC(=S)N=NCC(F)(F)F 33488798 169132979 /nfs/dbraw/zinc/13/29/79/169132979.db2.gz APUQZWHPCKNYHK-QPIMQUGISA-N 0 0 171.147 0.779 40 30 ACEBRN NC(=S)N=NCc1ncccc1O 6092214 169133015 /nfs/dbraw/zinc/13/30/15/169133015.db2.gz ISFBDLBZPVCEKD-ONNFQVAWSA-N 0 0 196.235 0.366 40 30 ACEBRN N/C(Cc1ccncc1)=N\O 6897166 169133023 /nfs/dbraw/zinc/13/30/23/169133023.db2.gz VBLBLKXTGWSMPM-UHFFFAOYSA-N 0 0 151.169 0.371 40 30 in-vitro ACEBRN NC(=S)N=NCc1ccc(O)cc1 15991122 169133052 /nfs/dbraw/zinc/13/30/52/169133052.db2.gz IKDRFCOUGSBGNI-YHYXMXQVSA-N 0 0 195.247 0.971 40 30 ACEBRN NC(=N[N+](=O)[O-])Nc1ccccc1 6578372 169133176 /nfs/dbraw/zinc/13/31/76/169133176.db2.gz HUDUGAFSLWBJOZ-UHFFFAOYSA-N 0 0 180.167 0.605 40 30 ACEBRN N/C(Cc1cccc([N+](=O)[O-])c1)=N/O 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183.002 0.376 40 30 in-man ACEBRN NC(=O)C1C[C@@H]2CC[C@H](C1)C2=NO 85398744 169148067 /nfs/dbraw/zinc/14/80/67/169148067.db2.gz ZEUYJWXIRROAHM-MEKDEQNOSA-N 0 0 182.223 0.738 40 30 ACEBRN NC(=O)COc1ccccc1/C=N/O 6222265 169152948 /nfs/dbraw/zinc/15/29/48/169152948.db2.gz MTGJRXQOGAEBPJ-VZUCSPMQSA-N 0 0 194.190 0.359 40 30 ACEBRN NC(=O)O/N=C\c1ccccn1 17428483 169159359 /nfs/dbraw/zinc/15/93/59/169159359.db2.gz VMTKURJQTLNQQJ-YHYXMXQVSA-N 0 0 165.152 0.511 40 30 ACEBRN NC(=O)O/N=C/c1ccccn1 1705568 169159892 /nfs/dbraw/zinc/15/98/92/169159892.db2.gz VMTKURJQTLNQQJ-BJMVGYQFSA-N 0 0 165.152 0.511 40 30 ACEBRN NC(=S)NN=C1CCSCC1 5426099 169165986 /nfs/dbraw/zinc/16/59/86/169165986.db2.gz NYGBCMJLQHZDQP-UHFFFAOYSA-N 0 0 189.309 0.703 40 30 ACEBRN NC(=S)N/N=C\c1ccncc1 20282698 169166083 /nfs/dbraw/zinc/16/60/83/169166083.db2.gz QTSJJDIDTYFLFC-YHYXMXQVSA-N 0 0 180.236 0.249 40 30 in-vitro ACEBRN NC(=S)NN=Cc1cccs1 252448598 169166691 /nfs/dbraw/zinc/16/66/91/169166691.db2.gz 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