smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1cccc(C(=O)NO)c1OCC=C ZINC000169328708 187227347 /nfs/dbraw/zinc/22/73/47/187227347.db2.gz HTXZFAVWBPCXGW-UHFFFAOYSA-N 0 0 249.266 1.935 1 30 BDEFRN CC(=O)/C=C/[C@]1(O)[C@H](C)C[C@H](O)CC1(C)C ZINC000013333928 187250570 /nfs/dbraw/zinc/25/05/70/187250570.db2.gz CWLKAPCFJXJCEO-FKAWOFAZSA-N 0 0 226.316 1.680 1 30 BDEFRN C=C1C(=O)ON(C)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000040556705 187264706 /nfs/dbraw/zinc/26/47/06/187264706.db2.gz UENICCODEMAWQS-SNVBAGLBSA-N 0 0 234.211 1.596 1 30 BDEFRN N#C[C@]1(c2cccnc2)CCCC[S@]1=O ZINC000013651020 181072164 /nfs/dbraw/zinc/07/21/64/181072164.db2.gz TXRWGWPQFPQOQG-NHYWBVRUSA-N 0 0 220.297 1.733 1 30 BDEFRN N#Cc1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 ZINC000001649386 181165731 /nfs/dbraw/zinc/16/57/31/181165731.db2.gz AQUXOTGLIDBSPY-UHFFFAOYSA-N 0 0 245.629 1.041 1 30 BDEFRN N#Cc1ncc(C(N)=O)nc1NC1CCCCC1 ZINC000066098244 181170113 /nfs/dbraw/zinc/17/01/13/181170113.db2.gz PHVCCWXQBWEDSP-UHFFFAOYSA-N 0 0 245.286 1.192 1 30 BDEFRN CCOC(=O)c1cn(-c2cccc(C#N)c2)nn1 ZINC000107263298 369340336 /nfs/dbraw/zinc/34/03/36/369340336.db2.gz FATPZKBNXXGTKW-UHFFFAOYSA-N 0 0 242.238 1.316 2 30 BDEFRN Oc1ccc(/C=N/NC2=NCCCCC2)c(O)c1 ZINC000003179422 183266543 /nfs/dbraw/zinc/26/65/43/183266543.db2.gz RQPWSMAAULZNTD-OQLLNIDSSA-N 0 0 247.298 1.994 1 30 BDEFRN Cc1c2c(c(C#N)c(=O)n1C)CC[C@@H](C)C2 ZINC000027108421 177636769 /nfs/dbraw/zinc/63/67/69/177636769.db2.gz DVUTZYCKTXGJRP-MRVPVSSYSA-N 0 0 216.284 1.690 1 30 BDEFRN CC(C)OCNC1=CC(=O)c2ccccc2C1=O ZINC000103131070 167255482 /nfs/dbraw/zinc/25/54/82/167255482.db2.gz KEHIJRZXOPAYKP-UHFFFAOYSA-N 0 0 245.278 1.922 1 30 BDEFRN CN1Cc2cnnn2-c2ccccc2[C@H]1C#N ZINC000061942531 173200947 /nfs/dbraw/zinc/20/09/47/173200947.db2.gz LIFJDNKQUFWWDD-GFCCVEGCSA-N 0 0 225.255 1.277 3 30 BDEFRN COC(=O)N=C1NC[C@H](c2cccc(OC)c2)N1 ZINC000027715507 173498344 /nfs/dbraw/zinc/49/83/44/173498344.db2.gz COJIWGFZGMBLRV-SNVBAGLBSA-N 0 0 249.270 1.052 1 30 BDEFRN COC12C[C@@H]3C[C@@H](CC(CC(=O)NO)(C3)C1)C2 ZINC000095587215 174011942 /nfs/dbraw/zinc/01/19/42/174011942.db2.gz RVQDNISLCBAWRT-ASZHBFLOSA-N 0 0 239.315 1.867 1 30 BDEFRN COC1=CC(=O)c2[nH]c(C)c(C(C)=O)c2C1=O ZINC000026989623 174013190 /nfs/dbraw/zinc/01/31/90/174013190.db2.gz LKANBJDQRNFRMN-UHFFFAOYSA-N 0 0 233.223 1.435 1 30 BDEFRN COC1=CC(=O)c2sc(C)c(CO)c2C1=O ZINC000096923209 174014184 /nfs/dbraw/zinc/01/41/84/174014184.db2.gz UKZOSNRCQVQCGZ-UHFFFAOYSA-N 0 0 238.264 1.458 1 30 BDEFRN C[C@@H]1CCC(=NNc2ccccc2)C(=O)N1 ZINC000100061703 176057081 /nfs/dbraw/zinc/05/70/81/176057081.db2.gz DUJNOMHGZFALMQ-BJPKCCCNSA-N 0 0 217.272 1.753 3 30 BDEFRN C[C@H](c1cccc(C#N)n1)C1OCCO1 ZINC000026264826 177035950 /nfs/dbraw/zinc/03/59/50/177035950.db2.gz VILFVEPQMLJCDZ-MRVPVSSYSA-N 0 0 204.229 1.430 1 30 BDEFRN C#CCN1CCc2nc3ccccc3c(N)c2C1 ZINC000084632839 187243301 /nfs/dbraw/zinc/24/33/01/187243301.db2.gz FNQHORSBFVUWPZ-UHFFFAOYSA-N 0 0 237.306 1.808 1 30 BDEFRN C#CCCCC[n+]1ccccc1/C=N/[O-] ZINC000027559344 187255946 /nfs/dbraw/zinc/25/59/46/187255946.db2.gz QUWADLGXPRXKNF-UHFFFAOYSA-O 0 0 203.265 1.586 1 30 BDEFRN C#CCNC(=O)C(C)(C)[C@H](O)c1ccccc1 ZINC000040894435 188042861 /nfs/dbraw/zinc/04/28/61/188042861.db2.gz QCWBPDLETYOHDS-GFCCVEGCSA-N 0 0 231.295 1.496 1 30 BDEFRN C=C(CO)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1O ZINC000005713147 188051452 /nfs/dbraw/zinc/05/14/52/188051452.db2.gz YGRKPHJHMPSHAJ-QWHCGFSZSA-N 0 0 234.251 1.232 1 30 BDEFRN N#Cc1cc(C#N)c(N2C3CCC2CC3)nc1N ZINC000058592138 181082886 /nfs/dbraw/zinc/08/28/86/181082886.db2.gz UNGNQNNRZDERAB-UHFFFAOYSA-N 0 0 239.282 1.538 1 30 BDEFRN NC(=O)Nc1sc(C#CC2CC2)cc1C(N)=O ZINC000028524200 181263869 /nfs/dbraw/zinc/26/38/69/181263869.db2.gz KMOKNYYFGYTOIL-UHFFFAOYSA-N 0 0 249.295 1.099 1 30 BDEFRN NC(=S)N/N=C1\CCc2cc(Cl)ccc21 ZINC000040834253 181318695 /nfs/dbraw/zinc/31/86/95/181318695.db2.gz HGXDCCZONFMVGW-UKTHLTGXSA-N 0 0 239.731 1.824 1 30 BDEFRN NC(N)=NC(=O)c1cc2c(cccc2F)s1 ZINC000028525133 181322360 /nfs/dbraw/zinc/32/23/60/181322360.db2.gz KLRZZRMJXJDAFP-UHFFFAOYSA-N 0 0 237.259 1.454 1 30 BDEFRN O=C(C[C@@H](O)c1ccc(C(F)(F)F)cc1)NO ZINC000096931635 182012444 /nfs/dbraw/zinc/01/24/44/182012444.db2.gz IBFNZPDYLZCKOS-MRVPVSSYSA-N 0 0 249.188 1.634 1 30 BDEFRN O=C1OC(=O)C(NCc2ccccc2)C1Cl ZINC000101362731 183025066 /nfs/dbraw/zinc/02/50/66/183025066.db2.gz LTASDUDEPCCMHP-VSXLWIIGSA-N 0 0 239.658 1.942 1 30 BDEFRN C(#Cc1cccnc1)c1[nH]nc2ncccc12 ZINC000066251575 166226060 /nfs/dbraw/zinc/22/60/60/166226060.db2.gz BYOMFJXWNOZSOO-UHFFFAOYSA-N 0 0 220.235 1.753 1 30 BDEFRN CCNc1ncnc2c1c(C#N)cn2COCC ZINC000027105372 170178205 /nfs/dbraw/zinc/17/82/05/170178205.db2.gz UMVMWSWTTHONLZ-UHFFFAOYSA-N 0 0 245.286 1.729 1 30 BDEFRN CCOC(=O)N(C)[C@@H](C)C#CCn1cncc1C ZINC000013823349 170238010 /nfs/dbraw/zinc/23/80/10/170238010.db2.gz HCKPUWNFINFVTI-NSHDSACASA-N 0 0 249.314 1.672 1 30 BDEFRN CN(C)C(=S)N/N=C1\Cc2ccccc2C1=O ZINC000000241518 172394225 /nfs/dbraw/zinc/39/42/25/172394225.db2.gz GKHKHCZWRHKTHX-JLHYYAGUSA-N 0 0 247.323 1.218 1 30 BDEFRN CN1Cc2cnnn2-c2ccccc2[C@@H]1C#N ZINC000061942529 173201686 /nfs/dbraw/zinc/20/16/86/173201686.db2.gz LIFJDNKQUFWWDD-LBPRGKRZSA-N 0 0 225.255 1.277 3 30 BDEFRN COC(=O)N=C1N[C@H](c2ccccc2)[C@H](C)N1 ZINC000027713747 173497742 /nfs/dbraw/zinc/49/77/42/173497742.db2.gz SIJNLDDSNHLXGQ-WPRPVWTQSA-N 0 0 233.271 1.431 1 30 BDEFRN COC(=O)[C@H]1CCC[C@H]2C(CO)=C(C)C(=O)[C@H]21 ZINC000017221244 173814327 /nfs/dbraw/zinc/81/43/27/173814327.db2.gz PRBDOAIFHXDNOT-ATZCPNFKSA-N 0 0 238.283 1.083 1 30 BDEFRN CO[C@@](C)(CO)[C@H]1CC=C(/C=N/O)CC1 ZINC000028243677 174790940 /nfs/dbraw/zinc/79/09/40/174790940.db2.gz YGCQOXSZAGRSSV-WKRXVSLGSA-N 0 0 213.277 1.570 1 30 BDEFRN COc1ccc(NN=C2C(=O)CCC2=O)cc1 ZINC000001616633 175153018 /nfs/dbraw/zinc/15/30/18/175153018.db2.gz IMQPPHHJYWYSNC-UHFFFAOYSA-N 0 0 232.239 1.395 1 30 BDEFRN C[C@@H]1[C@H]2NC(NC#N)=N[C@]1(C)Oc1ccccc12 ZINC000103175285 176504182 /nfs/dbraw/zinc/50/41/82/176504182.db2.gz YVPPUWUWVRMDGI-XTWCZFFVSA-N 0 0 242.282 1.502 1 30 BDEFRN C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)N(C)O ZINC000028103578 177022969 /nfs/dbraw/zinc/02/29/69/177022969.db2.gz LSIAYBXAIDVLLZ-ZETCQYMHSA-N 0 0 240.215 1.210 1 30 BDEFRN Cc1c(/C=N/c2ccccc2)no[n+]1[O-] ZINC000006520619 177554676 /nfs/dbraw/zinc/55/46/76/177554676.db2.gz QYUQBAFNYSKIJX-YRNVUSSQSA-N 0 0 203.201 1.367 1 30 BDEFRN C[C@H](O)CC[C@H]1[C@@]2(CO2)CC(=O)CC1(C)C ZINC000033832392 560088345 /nfs/dbraw/zinc/08/83/45/560088345.db2.gz HYNHXOXLUXVTRM-NDMJEZRESA-N 0 0 226.316 1.922 1 30 biogenic,in-vitro BDEFRN C=C1C(=O)C2=C(C[C@@](C)(CO)C2)[C@](C)(O)C12CC2 ZINC000013328454 187250848 /nfs/dbraw/zinc/25/08/48/187250848.db2.gz QZJXMQBEUMDWAU-KBPBESRZSA-N 0 0 248.322 1.746 1 30 endogenous,in-man BDEFRN CC(C)[C@H]1CCC(=O)C2=C1[C@H](O)[C@](C)(O)CC2 ZINC000026282813 187255177 /nfs/dbraw/zinc/25/51/77/187255177.db2.gz SZSSWPDHIZIMCT-BIGNPOOSSA-N 0 0 238.327 1.824 1 30 biogenic,in-vitro BDEFRN CC(=O)c1ccc(N=C2C(=O)NN=C2C)cc1 ZINC000045348442 187269418 /nfs/dbraw/zinc/26/94/18/187269418.db2.gz CNSGKHPWCFVZPW-UHFFFAOYSA-N 0 0 229.239 1.467 1 30 BDEFRN CC(=O)/C=C/[C@H]1[C@H](C)C[C@H](O)[C@@H](O)C1(C)C ZINC000059588774 290756929 /nfs/dbraw/zinc/75/69/29/290756929.db2.gz ATKLFQNRZDAYDU-OHEZIACISA-N 0 0 226.316 1.536 1 30 biogenic,in-vitro BDEFRN C#Cc1ccc2ccn(-c3ccnc(N)n3)c2c1 ZINC000095605778 187362383 /nfs/dbraw/zinc/36/23/83/187362383.db2.gz ASHIKBJIMQAXRA-UHFFFAOYSA-N 0 0 234.262 1.984 1 30 BDEFRN C=CCC1C(=O)Nc2cccc3ncn(c32)C1=O ZINC000001654570 187364788 /nfs/dbraw/zinc/36/47/88/187364788.db2.gz MIQRDOMWJJADKA-MRVPVSSYSA-N 0 0 241.250 1.821 1 30 BDEFRN C=CCn1nnn(-c2ccccc2Cl)c1=O ZINC000028647557 187884469 /nfs/dbraw/zinc/88/44/69/187884469.db2.gz UXBGSKRDUKTVEU-UHFFFAOYSA-N 0 0 236.662 1.268 1 30 BDEFRN C=C1OC(=O)c2c(O)cc(O)c(C)c2[C@@]1(C)O ZINC000071315833 188047843 /nfs/dbraw/zinc/04/78/43/188047843.db2.gz RFLUVNUXLRYNNJ-LBPRGKRZSA-N 0 0 236.223 1.298 1 30 BDEFRN C=C(C)[C@@H](O)Cc1cc(C(=O)OC)ccc1O ZINC000014455175 188051849 /nfs/dbraw/zinc/05/18/49/188051849.db2.gz ADJMAKIJBCRROI-LBPRGKRZSA-N 0 0 236.267 1.658 1 30 BDEFRN N#Cc1ccc(-c2ccc(O)c(=O)[nH]2)cc1 ZINC000096940253 181095143 /nfs/dbraw/zinc/09/51/43/181095143.db2.gz WUPLZPIMZJVWCL-UHFFFAOYSA-N 0 0 212.208 1.619 1 30 BDEFRN N#Cc1cccc(C#Cc2cccc(C(N)=O)c2)n1 ZINC000084687986 181134785 /nfs/dbraw/zinc/13/47/85/181134785.db2.gz MHNXPHGNQWOBOR-UHFFFAOYSA-N 0 0 247.257 1.452 1 30 BDEFRN O=C(NO)[C@H]1CC(c2ccccc2Cl)=NO1 ZINC000103254150 182280377 /nfs/dbraw/zinc/28/03/77/182280377.db2.gz HPORMOUZMGGMJB-SECBINFHSA-N 0 0 240.646 1.338 1 30 BDEFRN O=C1Nc2ccccc2C1C=NCCO ZINC000101826571 183034856 /nfs/dbraw/zinc/03/48/56/183034856.db2.gz QVLABDVFFKPPGN-KPKJPENVSA-N 0 0 204.229 1.285 1 30 BDEFRN S=C(N/N=C/c1ccccn1)N1CCCCC1 ZINC000006345483 183311789 /nfs/dbraw/zinc/31/17/89/183311789.db2.gz SLOCYEFBRCHUHA-GXDHUFHOSA-N 0 0 248.355 1.776 1 30 BDEFRN C#CCC#CCN/N=C/Cc1cccc(OC)c1 ZINC000040836613 166113521 /nfs/dbraw/zinc/11/35/21/166113521.db2.gz BMBCXWBIOXRPIV-SFQUDFHCSA-N 0 0 240.306 1.840 1 30 BDEFRN C#C[C@@H](O)Cc1ccc(OC)c2occc21 ZINC000001857912 166213945 /nfs/dbraw/zinc/21/39/45/166213945.db2.gz BNTWGSRBOPPNOR-SNVBAGLBSA-N 0 0 216.236 1.978 1 30 BDEFRN C=CCN(C)/N=N/c1ccccc1C(N)=O ZINC000018153642 166314760 /nfs/dbraw/zinc/31/47/60/166314760.db2.gz ZZNRLEDQDUQGTL-BUHFOSPRSA-N 0 0 218.260 1.902 1 30 BDEFRN CC(C)(C)NC(=O)C(=O)/C=C/c1cccnc1 ZINC000072170227 166610632 /nfs/dbraw/zinc/61/06/32/166610632.db2.gz UDHUEJQKCQXXQW-VOTSOKGWSA-N 0 0 232.283 1.579 1 30 BDEFRN C=C1C(=O)c2cc(=O)n(C)cc2C(=O)C1OCC ZINC000000008262 170320563 /nfs/dbraw/zinc/32/05/63/170320563.db2.gz BUJWDBKNRAIPLZ-UHFFFAOYSA-N 0 0 247.250 1.075 1 30 BDEFRN CCOc1nc(NC(=O)OC)cc(N)c1C#N ZINC000014960088 170603043 /nfs/dbraw/zinc/60/30/43/170603043.db2.gz YXSAXIXYUBQUIW-UHFFFAOYSA-N 0 0 236.231 1.112 1 30 BDEFRN CCn1nc(C)cc1NC(=NC(C)(C)C)NC#N ZINC000033855175 172249353 /nfs/dbraw/zinc/24/93/53/172249353.db2.gz QGEZBHPWDFBQGX-UHFFFAOYSA-N 0 0 248.334 1.658 1 30 BDEFRN COC(=O)C(O)=CC(=O)c1ccc(F)c(F)c1 ZINC000100771741 173497996 /nfs/dbraw/zinc/49/79/96/173497996.db2.gz BBRUUIUKOBWFMD-UITAMQMPSA-N 0 0 242.177 1.606 1 30 BDEFRN COC(=O)C[C@@H]1O[C@H]1[C@@H](C)[C@@H](OC)C(C)C ZINC000003965534 173630514 /nfs/dbraw/zinc/63/05/14/173630514.db2.gz FCPKULATXBXMHU-QSFUFRPTSA-N 0 0 230.304 1.624 1 30 BDEFRN COC(=O)C[C@H]1O[C@H]1[C@@H](C)[C@H](OC)C(C)C ZINC000195427628 173639100 /nfs/dbraw/zinc/63/91/00/173639100.db2.gz FCPKULATXBXMHU-SPFNVWMYSA-N 0 0 230.304 1.624 1 30 BDEFRN COC1=C(OC)C(=O)C(Cl)=C(Cl)C1=O ZINC000100686276 174013289 /nfs/dbraw/zinc/01/32/89/174013289.db2.gz KLFUOFBBXROILA-UHFFFAOYSA-N 0 0 237.038 1.332 1 30 BDEFRN COC1=CC(=O)c2oc(C)c([C@@H](C)O)c2C1=O ZINC000096923206 174013831 /nfs/dbraw/zinc/01/38/31/174013831.db2.gz HBQSCYLIBGBHBJ-RXMQYKEDSA-N 0 0 236.223 1.551 1 30 BDEFRN COCCOC[C@H]1CC=C(/C=N/O)CC1 ZINC000026837088 174364108 /nfs/dbraw/zinc/36/41/08/174364108.db2.gz WYPXPLYMZLIGQZ-SERMCNLOSA-N 0 0 213.277 1.836 1 30 BDEFRN C[C@@H]1CN(C2=CC(=O)CCC2)C[C@@H](C)O1 ZINC000003181368 176280284 /nfs/dbraw/zinc/28/02/84/176280284.db2.gz UWKQTBRFDQZZRN-NXEZZACHSA-N 0 0 209.289 1.733 3 30 BDEFRN C[C@H]1[C@@H](c2ccccc2)OCCN1/C=N\C#N ZINC000169293709 177421759 /nfs/dbraw/zinc/42/17/59/177421759.db2.gz FZAZNFWGPQAQCA-DJUIBRTDSA-N 0 0 229.283 1.958 1 30 BDEFRN C[C@@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000095911294 560058254 /nfs/dbraw/zinc/05/82/54/560058254.db2.gz BVNCCXWAZAZQNM-CLTYBQGASA-N 0 0 226.316 1.632 1 30 biogenic,in-vitro BDEFRN C#CCSc1ncnc2c1cnn2CC=C ZINC000028895695 187207744 /nfs/dbraw/zinc/20/77/44/187207744.db2.gz OPYUOHWSVDPRIV-UHFFFAOYSA-N 0 0 230.296 1.738 1 30 BDEFRN CN(C)c1ccc(C#Cc2cc(N)ncn2)cc1 ZINC000028646466 187255696 /nfs/dbraw/zinc/25/56/96/187255696.db2.gz DVNLTHBXSWTGKT-UHFFFAOYSA-N 0 0 238.294 1.525 1 30 BDEFRN CC=C(Cc1ccccc1)C(=O)C[C@H](O)CCO ZINC000040980056 187264478 /nfs/dbraw/zinc/26/44/78/187264478.db2.gz JXOYQZRHFDTMMM-OPQGTQORSA-N 0 0 248.322 1.878 1 30 in-vivo BDEFRN CC(=O)NCCCO/N=C\c1ccc(F)cc1 ZINC000045245767 187269494 /nfs/dbraw/zinc/26/94/94/187269494.db2.gz IVPVFXFHAAAUBA-DHDCSXOGSA-N 0 0 238.262 1.702 1 30 BDEFRN CCC[C@@H](C#CC(=O)OC)O/C=C/C(=O)OC ZINC000034546867 187286644 /nfs/dbraw/zinc/28/66/44/187286644.db2.gz WPARPRXWCLJCIE-DDXVTDLHSA-N 0 0 240.255 1.035 1 30 BDEFRN CCC(=O)NC1=CC(=O)C(=O)c2ccccc21 ZINC000103193253 187291348 /nfs/dbraw/zinc/29/13/48/187291348.db2.gz KUILINSBTLODKI-UHFFFAOYSA-N 0 0 229.235 1.319 1 30 BDEFRN N#Cc1cccc(-n2nnc(-c3ccncc3)n2)c1 ZINC000103224504 187291807 /nfs/dbraw/zinc/29/18/07/187291807.db2.gz RZHZGYNIEPFEEI-UHFFFAOYSA-N 0 0 248.249 1.596 1 30 BDEFRN C=C(CO)[C@@H]1Cc2cc(O)c(C(C)=O)cc2O1 ZINC000014883236 290756368 /nfs/dbraw/zinc/75/63/68/290756368.db2.gz BNKGDEQDLRZJFW-LBPRGKRZSA-N 0 0 234.251 1.447 1 30 biogenic,in-vitro BDEFRN CCc1nccn1CC#CCN1CCCC1=O ZINC000013823262 187363529 /nfs/dbraw/zinc/36/35/29/187363529.db2.gz JFEABMDQGGZUJL-UHFFFAOYSA-N 0 0 231.299 1.071 1 30 BDEFRN C/C=C/C#CC#Cc1ccc([C@H](O)CO)s1 ZINC000013486459 187363580 /nfs/dbraw/zinc/36/35/80/187363580.db2.gz RCBXJOCDSLBWEX-QAVQXKDTSA-N 0 0 232.304 1.705 1 30 BDEFRN C=CCc1c(-c2ccccc2)nc(N)[nH]c1=O ZINC000012649249 188051786 /nfs/dbraw/zinc/05/17/86/188051786.db2.gz UGAOOSHDWLHJGJ-UHFFFAOYSA-N 0 0 227.267 1.748 1 30 BDEFRN CC(=O)N(C)[C@@H](C)C#CCn1ccnc1C ZINC000013823309 188051859 /nfs/dbraw/zinc/05/18/59/188051859.db2.gz FTIBMTUWMAQTHG-JTQLQIEISA-N 0 0 219.288 1.062 1 30 BDEFRN N#CCCn1nnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000013744416 181039950 /nfs/dbraw/zinc/03/99/50/181039950.db2.gz ZLWHHRRZGNHXAQ-UHFFFAOYSA-N 0 0 244.214 1.162 1 30 BDEFRN O=C(/C=C/c1ccccc1)C(=O)N1CCOCC1 ZINC000072170751 181839292 /nfs/dbraw/zinc/83/92/92/181839292.db2.gz FNUIWGHZQNCHSU-VOTSOKGWSA-N 0 0 245.278 1.128 1 30 BDEFRN O=C(NCCS)c1cc2cc(F)ccc2[nH]1 ZINC000005889384 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C=C(C(=O)/C(=C\C(=O)OC)OC)[C@@H](C)C(C)=O ZINC000103172155 187291890 /nfs/dbraw/zinc/29/18/90/187291890.db2.gz GATQTJVEEDYMQG-VSUWBIFXSA-N 0 0 240.255 1.040 1 30 BDEFRN C=C1CC[C@H]2C(=C)C[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)[C@@H]12 ZINC000105481726 187363561 /nfs/dbraw/zinc/36/35/61/187363561.db2.gz BFJZGJOZEZXOIT-PEDHHIEDSA-N 0 0 246.306 1.987 1 30 BDEFRN C=CC[C@H]1CCCC(=O)N2CC[C@H](O)[C@@H]12 ZINC000008680073 187364027 /nfs/dbraw/zinc/36/40/27/187364027.db2.gz IIMMASICKMFBEQ-JBLDHEPKSA-N 0 0 209.289 1.324 3 30 BDEFRN C=CC[C@@H]1CCCC(=O)N2CC[C@H](O)[C@H]12 ZINC000008680070 188029978 /nfs/dbraw/zinc/02/99/78/188029978.db2.gz IIMMASICKMFBEQ-SCVCMEIPSA-N 0 0 209.289 1.324 3 30 BDEFRN C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@]12O ZINC000049045757 188046222 /nfs/dbraw/zinc/04/62/22/188046222.db2.gz KYPVAEYWYXRXRQ-FWTMIXAASA-N 0 0 246.306 1.965 1 30 BDEFRN CC(=O)N(C)[C@@H](C)C#CCn1cncc1C ZINC000013823305 188051657 /nfs/dbraw/zinc/05/16/57/188051657.db2.gz URDOSWCAZYOAJH-JTQLQIEISA-N 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BDEFRN CN(C)C(=S)N=NCc1cccc(O)c1O ZINC000045201180 172350028 /nfs/dbraw/zinc/35/00/28/172350028.db2.gz FIHJGOBGVSIMQK-IZZDOVSWSA-N 0 0 239.300 1.279 1 30 BDEFRN CN1CCN(/C=C2\Oc3ccccc3C2=O)CC1 ZINC000101094519 173063760 /nfs/dbraw/zinc/06/37/60/173063760.db2.gz CBJSZOGYOLFZDC-RAXLEYEMSA-N 0 0 244.294 1.351 1 30 BDEFRN COc1cc2nc(C#N)nc(OC)c2cc1OC ZINC000026398511 175027696 /nfs/dbraw/zinc/02/76/96/175027696.db2.gz QVVUZHVZVVHOHI-UHFFFAOYSA-N 0 0 245.238 1.527 1 30 BDEFRN COc1ccc(-c2nnc(NC(=N)N)s2)cc1 ZINC000028010896 175042719 /nfs/dbraw/zinc/04/27/19/175042719.db2.gz PPJITZBSBWHHCP-UHFFFAOYSA-N 0 0 249.299 1.119 1 30 BDEFRN C=C1C(=O)OC[C@H]1COC(=O)CCCCC ZINC000005972984 560204080 /nfs/dbraw/zinc/20/40/80/560204080.db2.gz ZUGWRISHBCSTOJ-SNVBAGLBSA-N 0 0 226.272 1.839 1 30 in-vitro BDEFRN C[N+](C)(C)[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000014825002 560226929 /nfs/dbraw/zinc/22/69/29/560226929.db2.gz KDVBLCRQNNLSIV-LLVKDONJSA-O 0 0 224.280 1.094 1 30 biogenic,in-vitro BDEFRN 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Cc1cccnc1NC(=O)N=C1NC(=O)CN1C ZINC000028882877 179388505 /nfs/dbraw/zinc/38/85/05/179388505.db2.gz HBHUUTCZSGHMQC-UHFFFAOYSA-N 0 0 247.258 1.180 1 30 BDEFRN CCCCC1=CC2=CC(=O)[C@](C)(O)C(=O)C2=CO1 ZINC000008860601 187413378 /nfs/dbraw/zinc/41/33/78/187413378.db2.gz DHVISFQSWKKTCX-AWEZNQCLSA-N 0 0 248.278 1.804 3 30 BDEFRN Cc1ncc([N+](=O)[O-])n1CC/N=C/c1ccco1 ZINC000103216242 180176336 /nfs/dbraw/zinc/17/63/36/180176336.db2.gz GRWZRLBQQXGZQJ-KPKJPENVSA-N 0 0 248.242 1.812 1 30 BDEFRN Cc1oncc1CNC1=CC(=O)C[C@@H](C)C1 ZINC000102949940 180554088 /nfs/dbraw/zinc/55/40/88/180554088.db2.gz YYXCBHXFXWWCLM-QMMMGPOBSA-N 0 0 220.272 1.956 1 30 BDEFRN C=CCn1ncc2c(C)nc(C(C)C)n2c1=O ZINC000029413402 188060208 /nfs/dbraw/zinc/06/02/08/188060208.db2.gz XCXGKMAKDPPVCP-UHFFFAOYSA-N 0 0 232.287 1.509 1 30 BDEFRN C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)C=CC[C@@H]1C ZINC000034183012 188060954 /nfs/dbraw/zinc/06/09/54/188060954.db2.gz QINRUZADLMGSLB-BGJHODNPSA-N 0 0 248.322 1.576 1 30 BDEFRN CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1 ZINC000014960138 188106523 /nfs/dbraw/zinc/10/65/23/188106523.db2.gz ZKMRRJOUWKSONY-UHFFFAOYSA-N 0 0 234.259 1.281 1 30 BDEFRN C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(O)C[C@@H]12 ZINC000013572712 188106272 /nfs/dbraw/zinc/10/62/72/188106272.db2.gz KLMULHKUMZKNJD-WZVUWSIYSA-N 0 0 248.278 1.000 3 30 BDEFRN C=C(C(=O)c1cccs1)n1cncn1 ZINC000029253992 188215222 /nfs/dbraw/zinc/21/52/22/188215222.db2.gz IQQROUJOPXHGHJ-UHFFFAOYSA-N 0 0 205.242 1.693 1 30 BDEFRN COc1nc(C#CC(C)(C)C)nc(OC)n1 ZINC000005884855 188224893 /nfs/dbraw/zinc/22/48/93/188224893.db2.gz HDOQCYBURIMHGR-UHFFFAOYSA-N 0 0 221.260 1.286 1 30 BDEFRN CC(=O)Nc1nc(C#Cc2cccnc2)cs1 ZINC000013680925 188225626 /nfs/dbraw/zinc/22/56/26/188225626.db2.gz LNYMBABMFUHLAP-UHFFFAOYSA-N 0 0 243.291 1.896 1 30 in-vivo BDEFRN Fc1ccc([C@]2(Cn3cncn3)CO2)cc1F ZINC000084729264 180985027 /nfs/dbraw/zinc/98/50/27/180985027.db2.gz QMSBFDVXANJARM-NSHDSACASA-N 0 0 237.209 1.482 1 30 BDEFRN Fc1ccccc1C#Cc1nnn2c1CCC2 ZINC000096907574 181010545 /nfs/dbraw/zinc/01/05/45/181010545.db2.gz OGYUDRRPIFDBGT-UHFFFAOYSA-N 0 0 227.242 1.763 1 30 BDEFRN N#Cc1ccc(-c2nnc(-c3ccncc3)[nH]2)cn1 ZINC000049015698 181095749 /nfs/dbraw/zinc/09/57/49/181095749.db2.gz GUESUCVXBKMHEM-UHFFFAOYSA-N 0 0 248.249 1.800 1 30 BDEFRN NC(=S)N/N=C1\CCc2ccccc2O1 ZINC000040567033 181318728 /nfs/dbraw/zinc/31/87/28/181318728.db2.gz WFPDCRSOMYLJNF-FMIVXFBMSA-N 0 0 221.285 1.158 1 30 BDEFRN NC(N)=NC(=O)c1ccc(-c2ccc(F)cc2)o1 ZINC000013642667 181323300 /nfs/dbraw/zinc/32/33/00/181323300.db2.gz HUQOLJIBUGMBGL-UHFFFAOYSA-N 0 0 247.229 1.499 1 30 BDEFRN [NH3+]CCCO/N=C/c1cccc(C(=O)[O-])c1 ZINC000058538420 181383450 /nfs/dbraw/zinc/38/34/50/181383450.db2.gz NGWQDBYJQMEASV-MDWZMJQESA-N 0 0 222.244 1.084 1 30 BDEFRN O=C(NO)[C@H]1CC(c2cccc(Cl)c2)=NO1 ZINC000103254153 182280554 /nfs/dbraw/zinc/28/05/54/182280554.db2.gz MTFXZSBWHWTSAM-SECBINFHSA-N 0 0 240.646 1.338 1 30 BDEFRN Oc1ccc2[nH]cc(/C=N/NC3=NCCC3)c2c1 ZINC000013741847 183278265 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ITPSXKNOLFJEGR-QMMMGPOBSA-N 0 0 231.045 1.147 1 30 BDEFRN COC1=CC(=O)c2c(nc3n2CCCCC3)C1=O ZINC000049112487 174013262 /nfs/dbraw/zinc/01/32/62/174013262.db2.gz QPAXZFFCLYFTPC-UHFFFAOYSA-N 0 0 246.266 1.519 1 30 BDEFRN COc1cc2nc(C#N)oc(=O)c2cc1OC ZINC000026386519 175027139 /nfs/dbraw/zinc/02/71/39/175027139.db2.gz FBNUIDNUCWFCFO-UHFFFAOYSA-N 0 0 232.195 1.077 1 30 BDEFRN C[C@@]12CCCC[C@]13O[C@@H]3C(=O)[C@H](C#N)C2 ZINC000006491239 176549674 /nfs/dbraw/zinc/54/96/74/176549674.db2.gz FMXZQAROMDQACI-ZDDJMSTPSA-N 0 0 205.257 1.817 1 30 BDEFRN COC1=CC=C2C(=O)C3=C(C)C=CNC3=C2C1=O ZINC000100077035 560053491 /nfs/dbraw/zinc/05/34/91/560053491.db2.gz HSJDBZDGPOXXCJ-UHFFFAOYSA-N 0 0 241.246 1.296 1 30 biogenic,in-vitro BDEFRN C=C1CC[C@H]2C(=C)[C@H](O)C[C@@H]3C(=C)C(=O)O[C@H]3[C@@H]12 ZINC000014454408 571709147 /nfs/dbraw/zinc/70/91/47/571709147.db2.gz XYWIETPXXWYOFO-MQLXINIDSA-N 0 0 246.306 1.987 1 30 endogenous,in-man BDEFRN C#CC#C[C@@H](O)/C=C\[C@@H](O)CCCCCC ZINC000014722463 571722008 /nfs/dbraw/zinc/72/20/08/571722008.db2.gz AGXXOOILRXZQTH-GIQRUMHBSA-N 0 0 220.312 1.871 1 30 endogenous,in-man BDEFRN CC(=O)[C@]12C[C@H]3CC[C@@H](O)[C@H](C)[C@]3(C)[C@H]1O2 ZINC000100772089 571814822 /nfs/dbraw/zinc/81/48/22/571814822.db2.gz IDTQMVOQRHWPMV-PBPVVLKASA-N 0 0 224.300 1.530 1 30 endogenous,in-man BDEFRN CCc1nn(CC(=O)c2ccccc2)c(=N)s1 ZINC000003123299 342730624 /nfs/dbraw/zinc/73/06/24/342730624.db2.gz HKXXHBVHHUSSCR-UHFFFAOYSA-O 0 0 248.331 1.458 3 30 BDEFRN C=C(C)[C@H](O)Cc1c(O)ccc2ccc(=O)oc21 ZINC000014455181 290755873 /nfs/dbraw/zinc/75/58/73/290755873.db2.gz TTXCOFJJERKKFX-GFCCVEGCSA-N 0 0 246.262 1.978 1 30 biogenic,in-vitro BDEFRN C=C(C(=O)OC)[C@H]1CCC[C@H]2C(=C)C(=O)O[C@@H]21 ZINC000169319114 187390593 /nfs/dbraw/zinc/39/05/93/187390593.db2.gz VJCUJFIQUSYROD-OUAUKWLOSA-N 0 0 236.267 1.614 1 30 BDEFRN Cc1nc2c(c3c1C(=O)C=CC3=O)C(=O)CCC2 ZINC000040980838 180070357 /nfs/dbraw/zinc/07/03/57/180070357.db2.gz HMKJJEUAYPSZHI-UHFFFAOYSA-N 0 0 241.246 1.844 1 30 BDEFRN C#Cc1n[nH]c2c1Cc1cc(OC)c(OC)cc1-2 ZINC000028954384 188059426 /nfs/dbraw/zinc/05/94/26/188059426.db2.gz FFYURPALMHSIBJ-UHFFFAOYSA-N 0 0 240.262 1.979 1 30 BDEFRN C=C1C[C@@H]([C@@H](O)c2ccccc2)OC1=O ZINC000028474914 188059761 /nfs/dbraw/zinc/05/97/61/188059761.db2.gz SUHPYVRPWRNIIZ-QWRGUYRKSA-N 0 0 204.225 1.592 1 30 BDEFRN C=C[C@@H]1OC(C2CCCCC2)=N[C@H]1CO ZINC000028359172 188059818 /nfs/dbraw/zinc/05/98/18/188059818.db2.gz QQULKIIBIKMAGK-QWRGUYRKSA-N 0 0 209.289 1.911 1 30 BDEFRN Cn1ncc(C(=O)/C=C/c2ccccc2)cc1=O ZINC000028568826 188110106 /nfs/dbraw/zinc/11/01/06/188110106.db2.gz XLKJAAZIAZUGCM-BQYQJAHWSA-N 0 0 240.262 1.676 1 30 BDEFRN N#Cc1c2ncccc2[nH]c1N1CCC[C@@H]1CO ZINC000013490317 181078456 /nfs/dbraw/zinc/07/84/56/181078456.db2.gz YEAWKXBURFPDPC-SECBINFHSA-N 0 0 242.282 1.396 1 30 BDEFRN N#Cc1cccc(C#Cc2cccc(CO)n2)c1 ZINC000084731088 181134587 /nfs/dbraw/zinc/13/45/87/181134587.db2.gz IMARDXBCTPJHPE-UHFFFAOYSA-N 0 0 234.258 1.845 1 30 BDEFRN N/C(=N\O)NN=Cc1cccc(C(F)(F)F)c1 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LDCVQEHNEIJAPV-UHFFFAOYSA-N 0 0 209.245 1.523 1 30 BDEFRN CCC(=O)ON1C(=O)COc2ccc(F)cc21 ZINC000103221035 132433414 /nfs/dbraw/zinc/43/34/14/132433414.db2.gz XUJXTRCZNMNBIH-UHFFFAOYSA-N 0 0 239.202 1.419 1 30 BDEFRN C=CCNC(=O)C(C)(C)[C@@H](O)Cc1ccccc1 ZINC000040896669 166363425 /nfs/dbraw/zinc/36/34/25/166363425.db2.gz IMECDISASFJTLI-ZDUSSCGKSA-N 0 0 247.338 1.918 1 30 BDEFRN C=C1C(=O)c2[nH]c(C)c(C)c2C(=O)C1N1CC1 ZINC000027109113 168087957 /nfs/dbraw/zinc/08/79/57/168087957.db2.gz MONSKSQYVUUGNQ-UHFFFAOYSA-N 0 0 230.267 1.600 1 30 BDEFRN CCN1C[C@@H](c2ccccc2)NC1=NC(=O)OC ZINC000027719728 170031806 /nfs/dbraw/zinc/03/18/06/170031806.db2.gz JRAWJTZTHQYCOS-NSHDSACASA-N 0 0 247.298 1.775 1 30 BDEFRN CC[C@@H]([NH3+])/C(CCCCCC(=O)[O-])=N/O ZINC000103179641 170861317 /nfs/dbraw/zinc/86/13/17/170861317.db2.gz JWBZYLXQYGWPFQ-WLDSJTMESA-N 0 0 216.281 1.589 1 30 BDEFRN CCc1ccccc1S(=O)(=O)[C@@H]1CO1 ZINC000096923570 171892413 /nfs/dbraw/zinc/89/24/13/171892413.db2.gz IWWMJBVIRHTALT-SNVBAGLBSA-N 0 0 212.270 1.379 1 30 BDEFRN CNc1nc(C#N)nc(Nc2ccccc2)n1 ZINC000013831197 173485574 /nfs/dbraw/zinc/48/55/74/173485574.db2.gz HUGUWQVNZAHXOJ-UHFFFAOYSA-N 0 0 226.243 1.529 1 30 BDEFRN COC[C@@H](O)CNC(=O)ON=C1CCCCC1 ZINC000095555590 174495948 /nfs/dbraw/zinc/49/59/48/174495948.db2.gz AFTHCBHCLSBWPM-JTQLQIEISA-N 0 0 244.291 1.040 1 30 BDEFRN COc1cc2ccc(=O)oc2cc1OC[C@H]1CO1 ZINC000095592295 175027415 /nfs/dbraw/zinc/02/74/15/175027415.db2.gz RBJTXVDWPXGMJM-SECBINFHSA-N 0 0 248.234 1.579 1 30 BDEFRN COc1ccc(S(=O)(=O)CCCS)cc1 ZINC000029475025 175173662 /nfs/dbraw/zinc/17/36/62/175173662.db2.gz JIFLEYNNNKKNOQ-UHFFFAOYSA-N 0 0 246.353 1.789 1 30 in-vivo BDEFRN COc1ccc2c(c1)CC/C2=N\NC(N)=S ZINC000040913553 175207966 /nfs/dbraw/zinc/20/79/66/175207966.db2.gz DKIZGJUUWJZMMH-JLHYYAGUSA-N 0 0 235.312 1.179 1 30 BDEFRN C[C@@]12CCC(=O)C=C1[C@](C)(O)[C@H](O)CC2 ZINC000026293298 177471239 /nfs/dbraw/zinc/47/12/39/177471239.db2.gz ORLGUEREMYIFNG-WOPDTQHZSA-N 0 0 210.273 1.188 1 30 biogenic,in-vitro BDEFRN C=C1[C@H](O)C2=C[C@]3(C)CO[C@]2(C3)[C@](C)(O)C12CC2 ZINC000015166912 571734248 /nfs/dbraw/zinc/73/42/48/571734248.db2.gz WLMXEYUIRPFYIT-XPCVCDNBSA-N 0 0 248.322 1.554 1 30 endogenous,in-man BDEFRN Cc1ccc(-n2ccnc2/C=N/O)cc1 ZINC000103247510 178347326 /nfs/dbraw/zinc/34/73/26/178347326.db2.gz NLTUBOURFYRBMM-MDWZMJQESA-N 0 0 201.229 1.989 1 30 BDEFRN Cc1coc(NC(=O)[C@H](C)CS)n1 ZINC000103237297 179757099 /nfs/dbraw/zinc/75/70/99/179757099.db2.gz FCMXQBXQJUWGQH-RXMQYKEDSA-N 0 0 200.263 1.487 1 30 BDEFRN CC1=CCCC[C@@H]1[C@H]1C=CC(=O)[C@H](CO)O1 ZINC000027310666 188110228 /nfs/dbraw/zinc/11/02/28/188110228.db2.gz ZLHGOZXHEVJNEZ-UHTWSYAYSA-N 0 0 222.284 1.618 1 30 BDEFRN CC1=CCCC[C@H]1[C@@H]1C=C[C@@]2(CO2)[C@@H](CO)O1 ZINC000027429254 188110396 /nfs/dbraw/zinc/11/03/96/188110396.db2.gz LGEKJAQOJACOPA-XJFOESAGSA-N 0 0 236.311 1.818 1 30 BDEFRN O=C1NC(=O)c2cc(C#Cc3ccccc3)ccc21 ZINC000066073743 188224582 /nfs/dbraw/zinc/22/45/82/188224582.db2.gz RTUKPSOCDCOAMX-UHFFFAOYSA-N 0 0 247.253 1.970 1 30 BDEFRN C=CC[C@H]1NS(=O)(=O)OC[C@H]1C(C)C ZINC000012473053 188225128 /nfs/dbraw/zinc/22/51/28/188225128.db2.gz POTCBQIOLSMPDK-DTWKUNHWSA-N 0 0 219.306 1.068 3 30 BDEFRN N#CN=CNC(=N)NN=Cc1ccc(Cl)cc1 ZINC000103190419 181026609 /nfs/dbraw/zinc/02/66/09/181026609.db2.gz JHGIPZUFWHVKAK-FZSIALSZSA-N 0 0 248.677 1.088 1 30 BDEFRN O=C(C[C@H](O)c1cccc(C(F)(F)F)c1)NO ZINC000096931617 182023951 /nfs/dbraw/zinc/02/39/51/182023951.db2.gz KZJHIWWUCORXIF-QMMMGPOBSA-N 0 0 249.188 1.634 1 30 BDEFRN CC(C)c1ccc([C@H]2C[C@@H]2C(=O)N=C(N)N)cc1 ZINC000013864216 167621236 /nfs/dbraw/zinc/62/12/36/167621236.db2.gz NEDFGANMDRCNSI-NEPJUHHUSA-N 0 0 245.326 1.714 1 30 BDEFRN CN(C)/N=N/c1ccccc1C(=O)NCC#N ZINC000018128693 172353035 /nfs/dbraw/zinc/35/30/35/172353035.db2.gz NYXBBPKYDYESHK-CCEZHUSRSA-N 0 0 231.259 1.500 1 30 BDEFRN COC1=CC(=O)c2c(cc3n2C[C@H]2C[C@@H]32)C1=O ZINC000027215414 174013615 /nfs/dbraw/zinc/01/36/15/174013615.db2.gz RPXJENOBJUJRRD-RNFRBKRXSA-N 0 0 229.235 1.515 1 30 BDEFRN COc1cc(/C=C/C(C)=O)oc(=O)c1C ZINC000072179179 174940269 /nfs/dbraw/zinc/94/02/69/174940269.db2.gz ZYAUSSMPHVTIRL-SNAWJCMRSA-N 0 0 208.213 1.559 1 30 in-vitro BDEFRN C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000070455617 560047132 /nfs/dbraw/zinc/04/71/32/560047132.db2.gz RFNHIBOBKVVVCG-ZDUSSCGKSA-N 0 0 246.310 1.656 1 30 biogenic,in-vitro BDEFRN Cc1cc(NCC[18F])n2ncc(C#N)c2n1 ZINC000101721581 178162346 /nfs/dbraw/zinc/16/23/46/178162346.db2.gz SSLYZBHFIPUSPF-KXMUYVCJSA-N 0 0 218.226 1.291 1 30 BDEFRN Cc1ccc(C)c(S(=O)(=O)[C@H]2CO2)c1 ZINC000096923575 178493549 /nfs/dbraw/zinc/49/35/49/178493549.db2.gz QXBFVBNCHWHXBP-JTQLQIEISA-N 0 0 212.270 1.433 1 30 BDEFRN CC1=CC(=O)[C@H](O)C(C)(C)[C@H]1CC[C@@H](C)O ZINC000013333914 290757958 /nfs/dbraw/zinc/75/79/58/290757958.db2.gz ZWAAAEHDCOEGQK-SCVCMEIPSA-N 0 0 226.316 1.680 1 30 biogenic,in-vitro BDEFRN Cc1ccccc1-c1ccc(C(=O)N=C(N)N)o1 ZINC000013642637 179235574 /nfs/dbraw/zinc/23/55/74/179235574.db2.gz ACPWXEWIQCMXFE-UHFFFAOYSA-N 0 0 243.266 1.669 1 30 in-vivo BDEFRN CSc1ccc(CN=Nc2nncn2N)cc1 ZINC000012470968 187414702 /nfs/dbraw/zinc/41/47/02/187414702.db2.gz PYINOPZCOIHBMD-WUXMJOGZSA-N 0 0 248.315 1.160 1 30 BDEFRN Cc1nc(C#Cc2cnccn2)cs1 ZINC000013680899 187537773 /nfs/dbraw/zinc/53/77/73/187537773.db2.gz TZWSJNFDGNIKAZ-UHFFFAOYSA-N 0 0 201.254 1.641 1 30 in-vivo BDEFRN Cn1cc[n+](COC2CCCCC2)c1/C=N/[O-] ZINC000005764931 180680309 /nfs/dbraw/zinc/68/03/09/180680309.db2.gz KBVAQVFKLSOLAQ-UHFFFAOYSA-O 0 0 238.311 1.428 1 30 BDEFRN NC(=S)N/N=C1\CCc2cc(F)ccc21 ZINC000073165257 181318820 /nfs/dbraw/zinc/31/88/20/181318820.db2.gz UQVQHQGWBCVABA-UKTHLTGXSA-N 0 0 223.276 1.309 1 30 BDEFRN C#CCN(C1CCCC1)S(=O)(=O)C=C ZINC000036383021 166160421 /nfs/dbraw/zinc/16/04/21/166160421.db2.gz LIWCTEFGBOUWCQ-UHFFFAOYSA-N 0 0 213.302 1.338 1 30 BDEFRN C=CCNC(=S)N=NC(C)c1ccc(C)nn1 ZINC000026990822 166347972 /nfs/dbraw/zinc/34/79/72/166347972.db2.gz GXRMZSWJXFXPON-NTEUORMPSA-N 0 0 249.343 1.570 1 30 BDEFRN C=CCNC(=S)N=NC(C)c1ccncn1 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COC1=CC(=O)c2c(nc3n2CCCC3)C1=O ZINC000049783669 174013536 /nfs/dbraw/zinc/01/35/36/174013536.db2.gz CVVKGESDRXTAIY-UHFFFAOYSA-N 0 0 232.239 1.129 1 30 BDEFRN COC1=CC(=O)c2sc(C)cc2C1=O ZINC000096923214 174014617 /nfs/dbraw/zinc/01/46/17/174014617.db2.gz OEIJMLHNVHTPSD-UHFFFAOYSA-N 0 0 208.238 1.966 1 30 BDEFRN CO[C@H]1/C(=C\C(C)=O)c2ccccc2N1C(C)=O ZINC000017188299 174873410 /nfs/dbraw/zinc/87/34/10/174873410.db2.gz QNRGEYUNYRZINQ-UNJUUPHPSA-N 0 0 245.278 1.998 1 30 BDEFRN C[C@@H]1CN(/C=C/C(=O)C(F)(F)F)C[C@H](C)O1 ZINC000012417189 177210889 /nfs/dbraw/zinc/21/08/89/177210889.db2.gz DVMRBQDLPRTVAL-ZKMUWOAOSA-N 0 0 237.221 1.741 3 30 BDEFRN C=C1[C@@H](O)C2=C[C@@]3(C)CO[C@@]2(C3)[C@@](C)(O)C12CC2 ZINC000230094563 574420375 /nfs/dbraw/zinc/42/03/75/574420375.db2.gz WLMXEYUIRPFYIT-GUIRCDHDSA-N 0 0 248.322 1.554 1 30 endogenous,in-man BDEFRN CC#CC#CC#Cc1ccc([C@@H](O)CO)s1 ZINC000059585829 560083107 /nfs/dbraw/zinc/08/31/07/560083107.db2.gz WADATKPAGZFMOI-LBPRGKRZSA-N 0 0 230.288 1.152 1 30 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