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(CCC(C)C)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=[NH2+])NC)[C@H]2C1 ZINC000085549815 291124201 /nfs/dbraw/zinc/12/42/01/291124201.db2.gz XIWOSZSAWJPJMA-TZWCSUAMSA-N 1 0 379.589 3.421 1 30 biogenic,in-vitro GGEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1ccc(O)c(OCO)c1 ZINC000085630776 291126983 /nfs/dbraw/zinc/12/69/83/291126983.db2.gz UYFWXBWBKRELPM-XAVKZTDYSA-N 1 0 377.481 3.068 1 30 biogenic,in-vitro GGEFRO C[NH2+]CCOc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O ZINC000085597128 291126995 /nfs/dbraw/zinc/12/69/95/291126995.db2.gz VUEZVKOVBBJXPR-GQCTYLIASA-N 1 0 399.487 3.395 1 30 biogenic,in-vitro GGEFRO C[NH+](C)CCCn1c(CCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21 ZINC000038308372 205035947 /nfs/dbraw/zinc/03/59/47/205035947.db2.gz RSGFYZCTBZEMGX-SDNWHVSQSA-N 1 0 392.503 3.292 1 30 GGEFRO CCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCC[N+](C)(C)C)o1 ZINC000073219718 205356361 /nfs/dbraw/zinc/35/63/61/205356361.db2.gz ZWCOWYNKHWGVNN-UHFFFAOYSA-N 1 0 387.566 3.271 1 30 GGEFRO Cn1c2ccc(S(=O)(=O)c3cccc(C#N)c3)cc2c2c1C[C@@H]1CC[C@H]2[NH2+]1 ZINC000082154281 205388830 /nfs/dbraw/zinc/38/88/30/205388830.db2.gz SRJDLGFCKJGRDS-KBXCAEBGSA-N 1 0 377.469 3.232 1 30 GGEFRO COc1ccc(COc2ccc(C#C[C@]3(O)C[NH+]4CCC3CC4)cc2)cc1OC ZINC000040917608 206193326 /nfs/dbraw/zinc/19/33/26/206193326.db2.gz ZMHZTWVVIRYIQX-DEOSSOPVSA-N 1 0 393.483 3.091 1 30 GGEFRO N#Cc1cccc(-c2cc3c(s2)c(C(N)=O)cnc3N[C@H]2CCC[NH2+]C2)c1 ZINC000064573202 222075383 /nfs/dbraw/zinc/07/53/83/222075383.db2.gz GGDINBVCDGNASK-AWEZNQCLSA-N 1 0 377.473 3.098 1 30 GGEFRO CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH3+])cc1 ZINC000073239947 222268595 /nfs/dbraw/zinc/26/85/95/222268595.db2.gz ZHSGAQXQNLRADO-HXUWFJFHSA-N 1 0 394.471 3.185 1 30 GGEFRO CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCC[NH3+])cc1 ZINC000073239949 222268655 /nfs/dbraw/zinc/26/86/55/222268655.db2.gz ZHSGAQXQNLRADO-FQEVSTJZSA-N 1 0 394.471 3.185 1 30 GGEFRO C=CCN1c2cc(C(=O)NCC[N@@H+](C)Cc3ccccc3)ccc2SCC1=O ZINC000003040920 518873980 /nfs/dbraw/zinc/87/39/80/518873980.db2.gz RIYHAQWHBWKIKS-UHFFFAOYSA-N 1 0 395.528 3.173 1 30 GGEFRO CC1(C)[C@H]2CC3=C(CCC[C@H]4CC[NH+]=C(N)N4)C(=O)C[C@]31[C@H](CCCO)CC2 ZINC000085549600 291125230 /nfs/dbraw/zinc/12/52/30/291125230.db2.gz XCKQSOOFBWIRJP-QPHKYOTMSA-N 1 0 387.568 3.318 1 30 biogenic,in-vitro GGEFRO C=C(C1CCCC1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=[NH2+])NC)[C@H]2C1 ZINC000085549807 291124197 /nfs/dbraw/zinc/12/41/97/291124197.db2.gz GOHSWGBXIWFSMW-TZWCSUAMSA-N 1 0 377.573 3.175 1 30 biogenic,in-vitro GGEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=C(CO)c1ccc(O)c(OC)c1 ZINC000085630732 291126980 /nfs/dbraw/zinc/12/69/80/291126980.db2.gz IJURXWQVFXSMRR-YCPFAOKUSA-N 1 0 391.508 3.111 1 30 biogenic,in-vitro GGEFRO C=CCOC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C ZINC000013863360 206247614 /nfs/dbraw/zinc/24/76/14/206247614.db2.gz IQOYMDLVBQKZTR-REWPJTCUSA-N 1 0 394.515 3.035 1 30 GGEFRO CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc([C@H]3C[NH2+]CCN3)cc2)c1 ZINC000027200427 207323552 /nfs/dbraw/zinc/32/35/52/207323552.db2.gz FIFIFHHKQXWADB-XZOQPEGZSA-N 1 0 390.531 3.357 1 30 GGEFRO CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@@H](O)COc1ccc(O)cc1C#N ZINC000028132036 207335106 /nfs/dbraw/zinc/33/51/06/207335106.db2.gz AMMJVFKSVGGOPS-GOSISDBHSA-N 1 0 379.460 3.096 1 30 GGEFRO C[C@]12C=C(C(F)(F)F)NN1C(=[NH2+])N=C2Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000028821086 207349562 /nfs/dbraw/zinc/34/95/62/207349562.db2.gz GGBBMNCXWGYSRP-CYBMUJFWSA-N 1 0 388.275 3.318 1 30 GGEFRO C[NH+]1CCN(c2ccc(NC(=O)c3cc(C#N)co3)c(N3CCCCC3)c2)CC1 ZINC000029047573 207353087 /nfs/dbraw/zinc/35/30/87/207353087.db2.gz JPWRKOPEOOXIMW-UHFFFAOYSA-N 1 0 393.491 3.146 1 30 GGEFRO CCCCCC(=O)NCCC[N+]12CCC[C@@H]1CC1=C(C(=O)C[C@H](C)O1)[C@H]2C ZINC000028973437 207353974 /nfs/dbraw/zinc/35/39/74/207353974.db2.gz HQGLTMUVZGGYQH-ACMNECOWSA-O 1 0 377.549 3.476 1 30 GGEFRO N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]34C[C@H]3CCSC(=[NH2+])N4)c2)nc1 ZINC000095592270 208236937 /nfs/dbraw/zinc/23/69/37/208236937.db2.gz WTFJZOZDEFATIG-CWTRNNRKSA-N 1 0 381.436 3.011 1 30 GGEFRO CCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1SCC[NH+](CC)CC ZINC000096939262 208331517 /nfs/dbraw/zinc/33/15/17/208331517.db2.gz BRCOPXMTARZZEP-CSKARUKUSA-N 1 0 394.541 3.171 1 30 GGEFRO C=C[C@@]1(O)c2ccc(C(=O)N3CCN(C)CC3)cc2Oc2ccc(Cl)cc21 ZINC000045356651 209095867 /nfs/dbraw/zinc/09/58/67/209095867.db2.gz KRFTWIGDDOPHGW-OAQYLSRUSA-N 1 0 384.863 3.255 1 30 GGEFRO NC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2 ZINC000014962109 210133802 /nfs/dbraw/zinc/13/38/02/210133802.db2.gz FJIMRIOSHHZOSF-UHFFFAOYSA-N 1 0 376.504 3.423 1 30 GGEFRO C[NH+]1CCC(c2c3c(c(O)cc2O)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)O3)CC1 ZINC000013473132 210062915 /nfs/dbraw/zinc/06/29/15/210062915.db2.gz ZCUPJNMFZQFHTK-YVLHZVERSA-N 1 0 396.399 3.431 1 30 GGEFRO C=C(C)n1c2ccccc2n(Cc2nc3ccccc3n2CC[NH+](C)C)c1=O ZINC000028569966 209180588 /nfs/dbraw/zinc/18/05/88/209180588.db2.gz UOLGNQXDHOHYJH-UHFFFAOYSA-N 1 0 375.476 3.253 1 30 GGEFRO C=CCc1cc(CCCCC(=O)OC)ccc1C#C[C@]1(O)C[NH+]2CCC1CC2 ZINC000003809407 209138500 /nfs/dbraw/zinc/13/85/00/209138500.db2.gz AUKBHEHVTGSWSW-DEOSSOPVSA-N 1 0 381.516 3.109 1 30 GGEFRO COc1ccc(C#Cc2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)cc1 ZINC000066259875 209136450 /nfs/dbraw/zinc/13/64/50/209136450.db2.gz NJOUYROALUIOFM-UHFFFAOYSA-N 1 0 397.478 3.452 1 30 GGEFRO N#Cc1c(-c2c3cc(Cl)ccc3[nH]c2-c2ccccc2)nc(NN)[nH+]c1NN ZINC000103272922 211426733 /nfs/dbraw/zinc/42/67/33/211426733.db2.gz MDAYBSFQZKKANI-UHFFFAOYSA-N 1 0 390.838 3.388 1 30 GGEFRO CCn1cnc2c1nc(N[C@H]1CC[C@H]([NH3+])CC1)nc2Nc1cccc(C#N)c1 ZINC000100821279 211391849 /nfs/dbraw/zinc/39/18/49/211391849.db2.gz DYAAPRUNBKMNMF-GASCZTMLSA-N 1 0 376.468 3.143 1 30 GGEFRO C[C@]([NH3+])(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095559872 211277130 /nfs/dbraw/zinc/27/71/30/211277130.db2.gz CJTZYXUUUDNHPG-SFHVURJKSA-N 1 0 388.349 3.184 1 30 GGEFRO Cc1cc(NN=Cc2ccc(S(C)(=O)=O)cc2)c2cc3c(cc2[nH+]1)OCO3 ZINC000084704184 211174250 /nfs/dbraw/zinc/17/42/50/211174250.db2.gz SDSAJAQHXHPQHZ-KEBDBYFISA-N 1 0 383.429 3.121 1 30 GGEFRO N#Cc1ncc(Nc2cc3cccc(Cl)c3cn2)nc1O[C@H]1CCC[NH2+]C1 ZINC000082152833 211163673 /nfs/dbraw/zinc/16/36/73/211163673.db2.gz WVKQZFKFRKWFMD-ZDUSSCGKSA-N 1 0 380.839 3.424 1 30 GGEFRO C[NH+](C)CCn1c2ccc(/C=C/C(=O)NO)cc2nc1[C@@H]1C[C@@H]1c1ccccc1 ZINC000072120424 211072250 /nfs/dbraw/zinc/07/22/50/211072250.db2.gz KKLRZFCXMVBPRB-FTXPIHLZSA-N 1 0 390.487 3.388 1 30 GGEFRO CC[C@H]1CCCC[N@@H+]1[C@@H](O)Cn1c2ccccc2n2c1c(C#N)c(C)cc2=O ZINC000066258511 211002377 /nfs/dbraw/zinc/00/23/77/211002377.db2.gz UZQJCHVBBRMKLW-KKSFZXQISA-N 1 0 378.476 3.017 1 30 GGEFRO N#Cc1nc2c(ncn2CCC[NH+]2CCCC2)c(Nc2cc(F)cc(F)c2)n1 ZINC000066136387 211001420 /nfs/dbraw/zinc/00/14/20/211001420.db2.gz WXMSCWVURUSJAB-UHFFFAOYSA-N 1 0 383.406 3.206 1 30 GGEFRO O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(C#Cc2ccccc2)n1 ZINC000084705443 212149435 /nfs/dbraw/zinc/14/94/35/212149435.db2.gz LBGDSTFVJVZORQ-UHFFFAOYSA-N 1 0 388.496 3.205 1 30 GGEFRO CC(C)(Cc1c[nH]c2ccc(O)cc12)[NH2+]C[C@H](O)COc1ccccc1C#N ZINC000005357150 212148397 /nfs/dbraw/zinc/14/83/97/212148397.db2.gz RLHZDXDBSDXXNX-SFHVURJKSA-N 1 0 379.460 3.096 1 30 GGEFRO C=C[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccc(I)cc1)[N@H+]2C ZINC000169326691 212112735 /nfs/dbraw/zinc/11/27/35/212112735.db2.gz CQFFQKYBSCXZRX-WCVJEAGWSA-N 1 0 397.256 3.485 1 30 GGEFRO C#CCOc1cccc2c1ccc1nc3cccc(C(=O)NCC[NH+](C)C)c3nc12 ZINC000027863429 212108071 /nfs/dbraw/zinc/10/80/71/212108071.db2.gz JBCDEDMCUOZYQA-UHFFFAOYSA-N 1 0 398.466 3.240 1 30 GGEFRO CO[C@@]1(C#CC(O)(Cc2ccccc2)Cc2ccccc2)C[NH+]2CCC1CC2 ZINC000028566023 212109940 /nfs/dbraw/zinc/10/99/40/212109940.db2.gz JGAVKZMDPWRTHU-VWLOTQADSA-N 1 0 375.512 3.317 1 30 GGEFRO C=CCc1cc(CCCCCC(=O)OC)ccc1C#C[C@@]1(O)C[NH+]2CCC1CC2 ZINC000001540168 212101604 /nfs/dbraw/zinc/10/16/04/212101604.db2.gz XRZORRQLEUYYNV-RUZDIDTESA-N 1 0 395.543 3.499 1 30 GGEFRO C[C@@H]1O[C@@H](OCC#Cc2c3ccccc3oc2-c2ccccc2)C[C@H]([NH3+])[C@@H]1O ZINC000066105129 212075805 /nfs/dbraw/zinc/07/58/05/212075805.db2.gz CFSUKXLPJJCSBT-RGGPELTISA-N 1 0 377.440 3.291 1 30 GGEFRO CC(C)NC(=[NH2+])NC(N)=NOCCCOc1cc(Cl)c(Cl)cc1Cl ZINC000005440266 220868339 /nfs/dbraw/zinc/86/83/39/220868339.db2.gz LXMYLZNSNKNNEJ-UHFFFAOYSA-N 1 0 396.706 3.184 1 30 GGEFRO C[C@@H]1CCC[N@@H+]1CCN1CCc2cc(Oc3ccc(C#N)nc3)ccc2C1=O ZINC000059114242 222055487 /nfs/dbraw/zinc/05/54/87/222055487.db2.gz HUHFBMZFDZXFIC-MRXNPFEDSA-N 1 0 376.460 3.228 1 30 GGEFRO C[C@@H]1CCC[N@@H+]1CCN1CCc2cc(Oc3ccc(C#N)cn3)ccc2C1=O ZINC000059114038 222056034 /nfs/dbraw/zinc/05/60/34/222056034.db2.gz VCQCSXTXOSODCY-MRXNPFEDSA-N 1 0 376.460 3.228 1 30 GGEFRO Cn1c2c(ccc(Cl)c2Cl)c2c1C(=O)NC1(CC[NH+](C)CC1)[C@H]2C#N ZINC000065662086 222134544 /nfs/dbraw/zinc/13/45/44/222134544.db2.gz XGUIMGJMQKZRGM-NSHDSACASA-N 1 0 377.275 3.300 1 30 GGEFRO Cn1c2ccc(S(=O)(=O)c3cccc(C#N)c3)cc2c2c1C[C@H]1CC[C@@H]2[NH2+]1 ZINC000082154278 222310739 /nfs/dbraw/zinc/31/07/39/222310739.db2.gz SRJDLGFCKJGRDS-KDOFPFPSSA-N 1 0 377.469 3.232 1 30 GGEFRO Cc1cc(NN=Cc2ccc(NS(C)(=O)=O)cc2)c2cc3c(cc2[nH+]1)OCO3 ZINC000084704113 222320748 /nfs/dbraw/zinc/32/07/48/222320748.db2.gz VAGNLTRQYDHZTQ-KEBDBYFISA-N 1 0 398.444 3.089 1 30 GGEFRO N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]34C[C@@H]3CCSC(=[NH2+])N4)c2)nc1 ZINC000095592269 222358491 /nfs/dbraw/zinc/35/84/91/222358491.db2.gz WTFJZOZDEFATIG-BUXKBTBVSA-N 1 0 381.436 3.011 1 30 GGEFRO CC(=O)Nc1ccc2c(c1)/C(=N\OC[C@H](O)C[NH2+]C(C)(C)C)c1ccccc1-2 ZINC000169332618 222535196 /nfs/dbraw/zinc/53/51/96/222535196.db2.gz IOHNIGNYWNRBRX-XMSLFVONSA-N 1 0 381.476 3.143 1 30 GGEFRO CCn1c(N)[n+](CC(=O)Nc2ccc(SC(F)F)cc2)c2ccccc21 ZINC000003301963 523206443 /nfs/dbraw/zinc/20/64/43/523206443.db2.gz MEPFXOYYOORHIH-UHFFFAOYSA-O 1 0 377.440 3.484 3 30 GGEFRO CCCCCC(=O)NCCC[N@@+]12CCC[C@@H]1CC1=C(C(=O)C[C@H](C)O1)[C@H]2C ZINC000253666926 717167551 /nfs/dbraw/zinc/16/75/51/717167551.db2.gz HQGLTMUVZGGYQH-UTBIRPSLSA-O 1 0 377.549 3.476 1 30 GGEFRO COc1ccc2[nH+]c(C)cc(NN=Cc3cc(OC)c(OC)cc3OC)c2c1 ZINC000045188722 205093412 /nfs/dbraw/zinc/09/34/12/205093412.db2.gz LTIJPUGKPQSJFP-WSDLNYQXSA-N 1 0 381.432 3.446 1 30 GGEFRO C[C@H]1C(=NN2C(=O)CNC2=S)C[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1 ZINC000045347583 205095309 /nfs/dbraw/zinc/09/53/09/205095309.db2.gz YTZHJGKIZPAONK-OQPLESRZSA-N 1 0 378.501 3.171 1 30 GGEFRO C[N@@H+]1CCC[C@@H](n2c3ccccc3nc2-c2cccc(/C=C/C(=O)NO)c2)C1 ZINC000049072179 205126105 /nfs/dbraw/zinc/12/61/05/205126105.db2.gz ABIUFIYFFWDIDH-IENJSVCTSA-N 1 0 376.460 3.489 1 30 GGEFRO C[NH+](C)[C@@H]1CCN(c2cc(Nc3ccccn3)nc(-c3cccc(C#N)c3)n2)C1 ZINC000084617823 205395211 /nfs/dbraw/zinc/39/52/11/205395211.db2.gz RVONZPKUQHHDTQ-GOSISDBHSA-N 1 0 385.475 3.294 1 30 GGEFRO COC(=O)[C@@H]1C[C@@]23C[N@H+](C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@@]31CC=C(C(C)C)OC1 ZINC000084669258 205397593 /nfs/dbraw/zinc/39/75/93/205397593.db2.gz GZJZQFLMLDVBRN-NEBPJVMRSA-N 1 0 399.531 3.353 1 30 GGEFRO C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4C/C(=N\OCCC[NH3+])CC[C@]34C)[C@@H]1CC[C@@H]2O ZINC000095554272 205498130 /nfs/dbraw/zinc/49/81/30/205498130.db2.gz ZPKNISUANZUGFX-NJAFMRGYSA-N 1 0 378.557 3.082 1 30 GGEFRO C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4C/C(=N\OCCC[NH3+])CC[C@]34C)[C@@H]1CC[C@H]2O ZINC000118927302 205683484 /nfs/dbraw/zinc/68/34/84/205683484.db2.gz ZPKNISUANZUGFX-CIDWNOLBSA-N 1 0 378.557 3.082 1 30 GGEFRO N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CC[NH2+]CC4)cc3)nc2c1 ZINC000066112532 222137248 /nfs/dbraw/zinc/13/72/48/222137248.db2.gz QZIOZFFODJNPBF-UHFFFAOYSA-N 1 0 376.416 3.074 1 30 GGEFRO O=C(/C=C/c1ccc2c(c1)[C@H](O)CC1(CC[NH+](Cc3ccccc3)CC1)O2)NO ZINC000073224750 222268492 /nfs/dbraw/zinc/26/84/92/222268492.db2.gz HVBDDBUKWJWNSG-FHVRUZERSA-N 1 0 394.471 3.056 1 30 GGEFRO C[N+]1(CC(=O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](O)c1ccccc1)C2 ZINC000100371779 717143263 /nfs/dbraw/zinc/14/32/63/717143263.db2.gz REFUXNZBPJQVLU-YCJFNXDBSA-N 1 0 394.491 3.286 1 30 in-man GGEFRO CCCCCC(=O)NCCC[N@+]12CCC[C@@H]1CC1=C(C(=O)C[C@@H](C)O1)[C@H]2C ZINC000253666922 717167574 /nfs/dbraw/zinc/16/75/74/717167574.db2.gz HQGLTMUVZGGYQH-RTPKDJLFSA-O 1 0 377.549 3.476 1 30 GGEFRO CC(=O)Nc1ccc(Oc2ccc(C#C[C@]3(O)C[NH+]4CCC3CC4)cc2)cc1 ZINC000073224906 209111120 /nfs/dbraw/zinc/11/11/20/209111120.db2.gz ROSHPMUADVBKAX-QHCPKHFHSA-N 1 0 376.456 3.246 1 30 GGEFRO CCOC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)C[NH+]4CCC3CC4)cc2)cc1 ZINC000073224439 209110129 /nfs/dbraw/zinc/11/01/29/209110129.db2.gz QOKVSISTOJSNTA-DEOSSOPVSA-N 1 0 391.467 3.464 1 30 GGEFRO C[C@@H]1O[C@@H](OCC#Cc2c3ccccc3oc2-c2ccccc2)C[C@H]([NH3+])[C@H]1O ZINC000066102785 206226939 /nfs/dbraw/zinc/22/69/39/206226939.db2.gz CFSUKXLPJJCSBT-SZLKJRAXSA-N 1 0 377.440 3.291 1 30 GGEFRO CS(=O)(=O)Nc1ccc(C#CC[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000013798604 206246425 /nfs/dbraw/zinc/24/64/25/206246425.db2.gz XUIIEFRDBMIDAY-UHFFFAOYSA-N 1 0 382.529 3.364 1 30 GGEFRO C=CC[NH+](CC=C)CCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O ZINC000013644880 206246829 /nfs/dbraw/zinc/24/68/29/206246829.db2.gz VKFKZKOLOJWSKL-UHFFFAOYSA-N 1 0 378.480 3.317 1 30 GGEFRO C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@@H](C)O)C[N@@H+](C)[C@@H]1C2 ZINC000029487000 206254668 /nfs/dbraw/zinc/25/46/68/206254668.db2.gz GSTYJRWRSMNLET-OAPZCEPQSA-N 1 0 382.504 3.100 1 30 GGEFRO CO[C@]1(C#CC(O)(c2cccc(F)c2)c2cccc(F)c2)C[NH+]2CCC1CC2 ZINC000028563227 206255747 /nfs/dbraw/zinc/25/57/47/206255747.db2.gz YBHBMQZXDTYBSG-JOCHJYFZSA-N 1 0 383.438 3.315 1 30 GGEFRO C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@H](C)O)C[N@@H+](C)[C@@H]1C2 ZINC000029487003 206256779 /nfs/dbraw/zinc/25/67/79/206256779.db2.gz GSTYJRWRSMNLET-COVSOMHOSA-N 1 0 382.504 3.100 1 30 GGEFRO COc1ccc(CC2CC[NH+](CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 ZINC000013813206 206247817 /nfs/dbraw/zinc/24/78/17/206247817.db2.gz DHGIUNURIAYCCZ-UHFFFAOYSA-N 1 0 375.472 3.171 1 30 GGEFRO C=CCc1cc(CCC(=O)N(CC)CC)ccc1C#C[C@@]1(O)C[NH+]2CCC1CC2 ZINC000027707039 206253238 /nfs/dbraw/zinc/25/32/38/206253238.db2.gz FDTPDCGRDPYHTO-RUZDIDTESA-N 1 0 394.559 3.024 1 30 GGEFRO Cc1cccc2n(C)c(C=Cc3ccc(C=NNC(=N)N4CCCC4)cc3)c[n+]21 ZINC000026825566 207318883 /nfs/dbraw/zinc/31/88/83/207318883.db2.gz FLJGPQIAXFNQIN-PSJWAGLYSA-N 1 0 387.511 3.197 1 30 GGEFRO CO[C@@]12CCCC[C@H]1c1ccc(F)cc1/C2=N/OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000026955744 207320644 /nfs/dbraw/zinc/32/06/44/207320644.db2.gz HRBIWFBRCHMSNN-CNQOUTFJSA-N 1 0 378.488 3.352 1 30 GGEFRO C[NH+](C)CCO/N=C1\CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3C[C@@H](O)[C@H]2C1 ZINC000027191992 207323331 /nfs/dbraw/zinc/32/33/31/207323331.db2.gz AIISYGZXILMWBQ-OITTWLBUSA-N 1 0 392.584 3.295 1 30 GGEFRO CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc([C@@H]3C[NH2+]CCN3)cc2)c1 ZINC000027200409 207324461 /nfs/dbraw/zinc/32/44/61/207324461.db2.gz FIFIFHHKQXWADB-PKTZIBPZSA-N 1 0 390.531 3.357 1 30 GGEFRO CC(C)(Cc1c[nH]c2ccccc12)[NH2+]C[C@H](O)COc1ccc(O)cc1C#N ZINC000028132042 207335389 /nfs/dbraw/zinc/33/53/89/207335389.db2.gz AMMJVFKSVGGOPS-SFHVURJKSA-N 1 0 379.460 3.096 1 30 GGEFRO N#Cc1ccc(-c2cc(N3C[C@H]([NH3+])[C@@H](c4cc(F)c(F)cc4F)C3)ncn2)cc1 ZINC000028823838 207349445 /nfs/dbraw/zinc/34/94/45/207349445.db2.gz WDTRYCMKSSYGFS-BEFAXECRSA-N 1 0 395.388 3.364 1 30 GGEFRO NC(=[NH2+])NN=Cc1cc(Br)ccc1OCc1ccc(F)cc1F ZINC000028888687 207351254 /nfs/dbraw/zinc/35/12/54/207351254.db2.gz WFXPFRXCICBYRJ-QPSGOUHRSA-N 1 0 383.196 3.123 1 30 GGEFRO COc1ccccc1-c1ccc(-c2cccc(Cl)c2)n1CC(=O)NC(N)=[NH2+] ZINC000029039664 207353367 /nfs/dbraw/zinc/35/33/67/207353367.db2.gz DKBVPKLONQMVJC-UHFFFAOYSA-N 1 0 382.851 3.284 1 30 GGEFRO N#Cc1cccc(-c2ccc(-c3cccc(Cl)c3)n2CC(=O)NC(N)=[NH2+])c1 ZINC000029039780 207353545 /nfs/dbraw/zinc/35/35/45/207353545.db2.gz XEIDEBNNXWNZFJ-UHFFFAOYSA-N 1 0 377.835 3.147 1 30 GGEFRO COc1ccc(-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=[NH2+])cc1 ZINC000029039988 207353907 /nfs/dbraw/zinc/35/39/07/207353907.db2.gz HHZRPYSHAAZGLV-UHFFFAOYSA-N 1 0 382.851 3.284 1 30 GGEFRO C[NH+](C)CCCOc1cccc([C@H]2NC(=S)N=C3c4ccccc4C(=O)C32)c1 ZINC000073196501 208034964 /nfs/dbraw/zinc/03/49/64/208034964.db2.gz OKSFLRRJLJWYRK-LJQANCHMSA-N 1 0 393.512 3.144 1 30 GGEFRO CCC1=CC[C@]2(CO1)[C@H]1C[N@H+](C)C[C@@]23C[C@@H](C(=O)OC)[C@H]2CC(=O)C(=C23)CC1 ZINC000084652013 208096714 /nfs/dbraw/zinc/09/67/14/208096714.db2.gz UTUJKBUHRNZPHE-GSVAVMSOSA-N 1 0 385.504 3.107 1 30 GGEFRO [NH3+]CCC[NH2+]CCCNC1=CC(=O)c2cc3cc4ccccc4cc3cc2C1=O ZINC000101642635 208395852 /nfs/dbraw/zinc/39/58/52/208395852.db2.gz ZZHWDUZTBUKEST-UHFFFAOYSA-N 1 0 387.483 3.174 1 30 GGEFRO COc1ccc(COc2ccc(C#C[C@@]3(O)C[NH+]4CCC3CC4)cc2)cc1OC ZINC000040917610 209092606 /nfs/dbraw/zinc/09/26/06/209092606.db2.gz ZMHZTWVVIRYIQX-XMMPIXPASA-N 1 0 393.483 3.091 1 30 GGEFRO CCCCCC(=O)NCCC[N@+]12CCC[C@@H]1CC1=C(C(=O)C[C@H](C)O1)[C@H]2C ZINC000253666918 717167043 /nfs/dbraw/zinc/16/70/43/717167043.db2.gz HQGLTMUVZGGYQH-MXEPURNFSA-O 1 0 377.549 3.476 1 30 GGEFRO CCCCCC(=O)NCCC[N@@+]12CCC[C@@H]1CC1=C(C(=O)C[C@@H](C)O1)[C@H]2C ZINC000253666913 717167142 /nfs/dbraw/zinc/16/71/42/717167142.db2.gz HQGLTMUVZGGYQH-FGDDKPPBSA-O 1 0 377.549 3.476 1 30 GGEFRO C[NH+]1CCC(Oc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)CC1 ZINC000013643223 210074302 /nfs/dbraw/zinc/07/43/02/210074302.db2.gz WTQRLVNDANHFDI-UHFFFAOYSA-N 1 0 386.843 3.119 1 30 GGEFRO CC(C)(Cc1c[nH]c2ccc(O)cc12)[NH2+]C[C@@H](O)COc1ccccc1C#N ZINC000005357160 209231158 /nfs/dbraw/zinc/23/11/58/209231158.db2.gz RLHZDXDBSDXXNX-GOSISDBHSA-N 1 0 379.460 3.096 1 30 GGEFRO COc1cc2[nH]c(=O)[nH]c2cc1C#CC[NH+]1CCC(Cc2ccc(F)cc2)CC1 ZINC000028224992 209180868 /nfs/dbraw/zinc/18/08/68/209180868.db2.gz KMRDOZYIDUQFKP-UHFFFAOYSA-N 1 0 393.462 3.310 1 30 GGEFRO C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@@H](C)[C@@H](C)O)C[N@@H+](C)[C@@H]1C2 ZINC000029487006 209180890 /nfs/dbraw/zinc/18/08/90/209180890.db2.gz GSTYJRWRSMNLET-UXPGNFPBSA-N 1 0 382.504 3.100 1 30 GGEFRO C[S@@](=O)c1ccc(Oc2ccc(C#C[C@]3(O)C[NH+]4CCC3CC4)cc2)cc1 ZINC000073224907 212059363 /nfs/dbraw/zinc/05/93/63/212059363.db2.gz BWRWARXRSYCARL-CUNXSJBXSA-N 1 0 381.497 3.025 1 30 GGEFRO C[S@](=O)c1ccc(Oc2ccc(C#C[C@]3(O)C[NH+]4CCC3CC4)cc2)cc1 ZINC000073224908 212058471 /nfs/dbraw/zinc/05/84/71/212058471.db2.gz BWRWARXRSYCARL-WXVAWEFUSA-N 1 0 381.497 3.025 1 30 GGEFRO CN(CC#CC[NH+]1CCC(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000026647266 209178227 /nfs/dbraw/zinc/17/82/27/209178227.db2.gz FTWQRKWRMDEMFJ-UHFFFAOYSA-N 1 0 382.529 3.190 1 30 GGEFRO C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000019366531 209173422 /nfs/dbraw/zinc/17/34/22/209173422.db2.gz MOPAGBUTUMYKRR-IEGUWTFLSA-N 1 0 393.531 3.464 1 30 GGEFRO C=CCc1cc(CCCCC(=O)OC)ccc1C#C[C@@]1(O)C[NH+]2CCC1CC2 ZINC000001540164 209167853 /nfs/dbraw/zinc/16/78/53/209167853.db2.gz AUKBHEHVTGSWSW-XMMPIXPASA-N 1 0 381.516 3.109 1 30 GGEFRO C=C[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccc(I)cc1)[N@H+]2C ZINC000013779955 209162759 /nfs/dbraw/zinc/16/27/59/209162759.db2.gz CQFFQKYBSCXZRX-JJXSEGSLSA-N 1 0 397.256 3.485 1 30 GGEFRO COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1 ZINC000066259915 209135468 /nfs/dbraw/zinc/13/54/68/209135468.db2.gz OGWQBBWUAWYTIK-UHFFFAOYSA-N 1 0 397.478 3.452 1 30 GGEFRO COc1ccc2c(c1CN1CC[NH2+]CC1)O/C(=C\c1c[nH]c3ccccc13)C2=O ZINC000095561662 211276389 /nfs/dbraw/zinc/27/63/89/211276389.db2.gz ZSHOEUJOJHPBFX-MTJSOVHGSA-N 1 0 389.455 3.198 1 30 GGEFRO C[NH+](C)CCCOc1cccc([C@@H]2NC(=S)N=C3c4ccccc4C(=O)C32)c1 ZINC000073196502 211125689 /nfs/dbraw/zinc/12/56/89/211125689.db2.gz OKSFLRRJLJWYRK-IBGZPJMESA-N 1 0 393.512 3.144 1 30 GGEFRO CC(C)N1CC(=O)N=C1[NH+]=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC1 ZINC000072118317 211069209 /nfs/dbraw/zinc/06/92/09/211069209.db2.gz GUTYBISBHZPEED-UHFFFAOYSA-N 1 0 382.295 3.273 1 30 GGEFRO N#Cc1ccc(-c2cc3c(o2)C(=O)Nc2ccc(N4CC[NH2+]CC4)cc2C3)cc1 ZINC000082158226 136174336 /nfs/dbraw/zinc/17/43/36/136174336.db2.gz YWYHWXBABMENQU-UHFFFAOYSA-N 1 0 384.439 3.384 1 30 GGEFRO CCCC[C@H]1CN(C(=O)c2cccc3ccccc32)CCN1C[C@@H]([NH3+])CS ZINC000022938322 581098006 /nfs/dbraw/zinc/09/80/06/581098006.db2.gz BICXECMCJCNEDG-MOPGFXCFSA-N 1 0 385.577 3.414 1 30 GGEFRO CCCCCC(=O)NCCC[N+]12CCC[C@@H]1CC1=C(C(=O)C[C@@H](C)O1)[C@H]2C ZINC000028973432 717116352 /nfs/dbraw/zinc/11/63/52/717116352.db2.gz HQGLTMUVZGGYQH-VYOJZBOUSA-O 1 0 377.549 3.476 1 30 GGEFRO CC1(C)[C@H]2CC3=C(CCCCNC(N)=[NH2+])C(=O)C[C@]31[C@H](CCCCO)CC2 ZINC000085549648 291125231 /nfs/dbraw/zinc/12/52/31/291125231.db2.gz XZQBPIWNPFGXHG-MCFFVMPBSA-N 1 0 375.557 3.305 1 30 biogenic,in-vitro GGEFRO C=CCn1cc2c3c1cccc3[C@H]1C[C@H](C(=O)O[C@@H](C)[C@@H](C)O)C[N@@H+](C)[C@@H]1C2 ZINC000169312882 212112961 /nfs/dbraw/zinc/11/29/61/212112961.db2.gz GSTYJRWRSMNLET-MHVGAEQCSA-N 1 0 382.504 3.100 1 30 GGEFRO C=CCc1cc(CCC(=O)N(CC)CC)ccc1C#C[C@]1(O)C[NH+]2CCC1CC2 ZINC000027707044 212107990 /nfs/dbraw/zinc/10/79/90/212107990.db2.gz FDTPDCGRDPYHTO-VWLOTQADSA-N 1 0 394.559 3.024 1 30 GGEFRO C=CCn1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@@H](C)[C@H](C)O)C[N@@H+](C)[C@@H]1C2 ZINC000029487009 212109780 /nfs/dbraw/zinc/10/97/80/212109780.db2.gz GSTYJRWRSMNLET-BQRMZNRMSA-N 1 0 382.504 3.100 1 30 GGEFRO CO[C@]1(C#CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)C[NH+]2CCC1CC2 ZINC000028565869 212109227 /nfs/dbraw/zinc/10/92/27/212109227.db2.gz XBHYDGIWYCSUSE-JOCHJYFZSA-N 1 0 383.438 3.315 1 30 GGEFRO C=CC[N@H+]1CC[C@]23CC(=O)CC[C@@]2(OCC)[C@H]1Cc1ccc(OC)c(OC)c13 ZINC000028224758 212108789 /nfs/dbraw/zinc/10/87/89/212108789.db2.gz KDFRJSVRNVMBEI-UEVCKROQSA-N 1 0 385.504 3.286 1 30 GGEFRO NS(=O)(=O)c1ccc(C#CCC[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000013798571 212098117 /nfs/dbraw/zinc/09/81/17/212098117.db2.gz VIOYTEZUBLWNPQ-UHFFFAOYSA-N 1 0 382.529 3.030 1 30 GGEFRO C[C@@H]1CCC[N@H+](CC#CCn2nc(-c3ccccc3)n(-c3ccccc3)c2=O)C1 ZINC000103170756 212081764 /nfs/dbraw/zinc/08/17/64/212081764.db2.gz SICDEVVHDDYYDI-HXUWFJFHSA-N 1 0 386.499 3.436 1 30 GGEFRO O=C(/C=C/c1cccc(-c2nc3ccccc3n2CC2CC[NH2+]CC2)c1)NO ZINC000034066264 221798742 /nfs/dbraw/zinc/79/87/42/221798742.db2.gz WVJQVRLYQJPEEL-CMDGGOBGSA-N 1 0 376.460 3.222 1 30 GGEFRO O=C(/C=C/c1cccc(-c2nc3ccccc3n2CC[NH+]2CCCC2)c1)NO ZINC000049089512 221996625 /nfs/dbraw/zinc/99/66/25/221996625.db2.gz XYWOQDSCIWZFQS-ZHACJKMWSA-N 1 0 376.460 3.318 1 30 GGEFRO CCCCCCCCc1nc(-c2ccc(NC(=O)[C@H]3[NH2+]CC[C@@H]3O)cc2)no1 ZINC000058519913 222054230 /nfs/dbraw/zinc/05/42/30/222054230.db2.gz IOXAZBCGKFMDCA-HKUYNNGSSA-N 1 0 386.496 3.301 1 30 GGEFRO C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@H]4C/C(=N/OCCC[NH3+])CC[C@]34C)[C@@H]1CC[C@H]2O ZINC000058492731 222054969 /nfs/dbraw/zinc/05/49/69/222054969.db2.gz ZPKNISUANZUGFX-MCMDVKQCSA-N 1 0 378.557 3.082 1 30 GGEFRO COc1ccc2c(c1)/C(=N\OCC[NH+]1CCCC1)c1c-2c(=O)[nH]c2ccccc12 ZINC000064573968 222075523 /nfs/dbraw/zinc/07/55/23/222075523.db2.gz JDWSZTDCKCPHIR-YYDJUVGSSA-N 1 0 389.455 3.382 1 30 GGEFRO C[NH+](C)CCn1c2ccc(/C=C/C(=O)NO)cc2nc1[C@H]1C[C@@H]1c1ccccc1 ZINC000072120425 222207238 /nfs/dbraw/zinc/20/72/38/222207238.db2.gz KKLRZFCXMVBPRB-UUWJFWACSA-N 1 0 390.487 3.388 1 30 GGEFRO CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CC[NH2+]CC4)no2)cc1C#N ZINC000072124359 222208269 /nfs/dbraw/zinc/20/82/69/222208269.db2.gz BVAJDOKRKXCEOR-UHFFFAOYSA-N 1 0 375.432 3.146 1 30 GGEFRO O=C(/C=C/c1ccc2c(c1)[C@@H](O)CC1(CC[NH+](Cc3ccccc3)CC1)O2)NO ZINC000073224749 222268462 /nfs/dbraw/zinc/26/84/62/222268462.db2.gz HVBDDBUKWJWNSG-JCOOBLOPSA-N 1 0 394.471 3.056 1 30 GGEFRO N#Cc1ncc(Nc2cc3cccc(Cl)c3cn2)nc1O[C@@H]1CCC[NH2+]C1 ZINC000082152830 222310734 /nfs/dbraw/zinc/31/07/34/222310734.db2.gz WVKQZFKFRKWFMD-CYBMUJFWSA-N 1 0 380.839 3.424 1 30 GGEFRO CCC1=CC[C@@]2(CO1)[C@H]1C[N@H+](C)C[C@@]23C[C@@H](C(=O)OC)[C@H]2CC(=O)C(=C23)CC1 ZINC000084652012 222319331 /nfs/dbraw/zinc/31/93/31/222319331.db2.gz UTUJKBUHRNZPHE-XIEMSIHMSA-N 1 0 385.504 3.107 1 30 GGEFRO COC(=O)[C@@H]1C[C@@]23C[N@H+](C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@]31CC=C(C(C)C)OC1 ZINC000084669257 222319676 /nfs/dbraw/zinc/31/96/76/222319676.db2.gz GZJZQFLMLDVBRN-ZXCKWKJXSA-N 1 0 399.531 3.353 1 30 GGEFRO N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]34C[C@@H]3CCSC(=[NH2+])N4)c2)nc1 ZINC000095592268 222358061 /nfs/dbraw/zinc/35/80/61/222358061.db2.gz WTFJZOZDEFATIG-HXPMCKFVSA-N 1 0 381.436 3.011 1 30 GGEFRO C[N+]1(CC(=O)c2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](O)c1ccccc1)C2 ZINC000100371774 717143255 /nfs/dbraw/zinc/14/32/55/717143255.db2.gz REFUXNZBPJQVLU-GKHHAURXSA-N 1 0 394.491 3.286 1 30 in-man GGEFRO