smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)[NH2+]C[C@@H](O)CON=C1c2ccccc2-c2ccccc21 ZINC000003331413 181006895 /nfs/dbraw/zinc/00/68/95/181006895.db2.gz DSKDPDQUXBBVRD-CQSZACIVSA-N 1 0 324.424 3.185 3 30 DGEFRO CCCCCCCc1ccc(CCCC([NH3+])(CO)CO)cc1 ZINC000042920265 183318657 /nfs/dbraw/zinc/31/86/57/183318657.db2.gz HFKAXESIVZAQAP-UHFFFAOYSA-N 1 0 307.478 3.204 1 30 DGEFRO CCCCCCCCc1ccc([C@H]2C[C@H](CO)[NH2+][C@@H]2CO)cc1 ZINC000042923991 183319265 /nfs/dbraw/zinc/31/92/65/183319265.db2.gz JKQIHBSNXFQQCW-VAMGGRTRSA-N 1 0 319.489 3.388 1 30 DGEFRO O=C(NO)[C@@H](Cc1ccccc1)[NH2+]Cc1cccc2ccccc21 ZINC000095556170 185379763 /nfs/dbraw/zinc/37/97/63/185379763.db2.gz CVGWYUJDRBFDNH-LJQANCHMSA-N 1 0 320.392 3.046 1 30 DGEFRO C=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@@H](c2ccccc2)C1 ZINC000005853597 181289818 /nfs/dbraw/zinc/28/98/18/181289818.db2.gz HELIGSDMBVIDJX-GOSISDBHSA-N 1 0 319.408 3.311 1 30 DGEFRO CC[C@@]1(C[NH+](C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000017198841 182080244 /nfs/dbraw/zinc/08/02/44/182080244.db2.gz DBONBLFOSAQLDO-MXHVWWQHSA-N 1 0 301.386 3.120 1 30 DGEFRO CCCCCCCCCCc1cccc([C@@H](O)[C@@H]([NH3+])CO)n1 ZINC000043273972 183349691 /nfs/dbraw/zinc/34/96/91/183349691.db2.gz TXBKWORHPLZXEV-WMZOPIPTSA-N 1 0 308.466 3.118 1 30 DGEFRO CC[C@]1(C[NH+](C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000006002519 181304989 /nfs/dbraw/zinc/30/49/89/181304989.db2.gz DBONBLFOSAQLDO-MOVXZBDNSA-N 1 0 301.386 3.120 1 30 DGEFRO C[S+](C)[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)OC1 ZINC000103293735 193927074 /nfs/dbraw/zinc/92/70/74/193927074.db2.gz UFDYWOSPSFLELZ-UAPYVXQJSA-N 1 0 315.458 3.438 1 30 DGEFRO N#Cc1ccc(-c2csc([C@H]3C[N@@H+]4CCC[C@H]4CO3)n2)cc1 ZINC000317707173 434206544 /nfs/dbraw/zinc/20/65/44/434206544.db2.gz LIHIWNMAOJORRR-GOEBONIOSA-N 1 0 311.410 3.217 1 30 DGEFRO C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21 ZINC000263590945 717179781 /nfs/dbraw/zinc/17/97/81/717179781.db2.gz IWPKILOVPZQFBF-SNJIKRQNSA-N 1 0 309.433 3.309 3 30 DGEFRO C=CC[C@@]1(C[NH+](C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000006372009 181334972 /nfs/dbraw/zinc/33/49/72/181334972.db2.gz QOWVGLNENVVZTD-XATQLNLPSA-N 1 0 313.397 3.286 1 30 DGEFRO C[NH2+]CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000013825052 181903117 /nfs/dbraw/zinc/90/31/17/181903117.db2.gz UBXLXXUCPJOIED-HXUWFJFHSA-N 1 0 313.441 3.027 1 30 DGEFRO C[NH2+][C@H](C)C#Cc1ccc2sc3cccc(OC)c3c(=O)c2c1 ZINC000015934052 182025137 /nfs/dbraw/zinc/02/51/37/182025137.db2.gz TWNFFRIBVAWQDI-GFCCVEGCSA-N 1 0 323.417 3.383 3 30 DGEFRO Cc1c[n+](CC(N)=O)ccc1/C=C/c1cccc2ccccc12 ZINC000028224059 182512816 /nfs/dbraw/zinc/51/28/16/182512816.db2.gz UWAIEWBPAPCNJN-MDZDMXLPSA-O 1 0 303.385 3.091 1 30 DGEFRO C=CC[NH2+]CCCOc1cccc2c(=O)c3ccccc3oc12 ZINC000040933027 183148959 /nfs/dbraw/zinc/14/89/59/183148959.db2.gz UBHYHPOMDUHBQZ-UHFFFAOYSA-N 1 0 309.365 3.491 1 30 DGEFRO C=CC[N@H+]1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1cccc(OC)c13 ZINC000064415705 184296678 /nfs/dbraw/zinc/29/66/78/184296678.db2.gz QZROPLIDAWQBNN-QKLQHJQFSA-N 1 0 311.425 3.119 1 30 DGEFRO C[C@@H]1CC[C@@H]2CC3=C(CCCCNC(N)=[NH2+])C(=O)C[C@@]31C2(C)C ZINC000085549666 560071876 /nfs/dbraw/zinc/07/18/76/560071876.db2.gz ATMDWGLVBMVNRL-VPZZIHKRSA-N 1 0 317.477 3.162 1 30 biogenic,in-vitro DGEFRO C[NH2+]CCCn1c2ccccc2c(-c2ccccc2)c(C#N)c1=O ZINC000095585966 185381742 /nfs/dbraw/zinc/38/17/42/185381742.db2.gz AJYCVJFUVGNVAT-UHFFFAOYSA-N 1 0 317.392 3.150 1 30 DGEFRO C/C(=N\OC[C@H](O)C[NH2+]C(C)(C)C)c1ccc(C(C)C)cc1 ZINC000169326646 197741850 /nfs/dbraw/zinc/74/18/50/197741850.db2.gz HSGXOPOCOKPEPW-HDAKKWKLSA-N 1 0 306.450 3.300 1 30 DGEFRO C=C1CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@H]1CC(=O)N(C)C ZINC000005833492 181287941 /nfs/dbraw/zinc/28/79/41/181287941.db2.gz BJEIILJEIDCRBZ-KSSFIOAISA-N 1 0 323.440 3.122 1 30 DGEFRO CC[C@]1(C[NH+](C)C)CC/C(=C\c2ccc(OC)c(OC)c2)C1=O ZINC000006002517 181304704 /nfs/dbraw/zinc/30/47/04/181304704.db2.gz ZURMNRYILBUJSW-FERCGXDMSA-N 1 0 317.429 3.408 1 30 DGEFRO Nc1ccc(NC(=[NH2+])N2Cc3cccc4c3[C@@H](CCC4)C2)cc1 ZINC000100970739 193806550 /nfs/dbraw/zinc/80/65/50/193806550.db2.gz VJIOXELDFRRKBG-HNNXBMFYSA-N 1 0 306.413 3.151 1 30 DGEFRO CC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCC1 ZINC000058511543 184120845 /nfs/dbraw/zinc/12/08/45/184120845.db2.gz PUXGULRJMUARHM-UHFFFAOYSA-N 1 0 318.437 3.085 1 30 DGEFRO C[N@@H+]1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1 ZINC000062178463 184212206 /nfs/dbraw/zinc/21/22/06/184212206.db2.gz CXRCFQKCULIFAC-QUCCMNQESA-N 1 0 303.409 3.366 1 30 DGEFRO C[C@H]1C[N@@H+]2CCC[C@@H]2C[C@@]1(O)C#Cc1cccc2ccccc12 ZINC000141770935 186031233 /nfs/dbraw/zinc/03/12/33/186031233.db2.gz KJULEEZSUWCDAJ-SCWSEQNSSA-N 1 0 305.421 3.427 1 30 DGEFRO CN(C)/C(=[NH+]/C(=N/c1ccccc1)N1CCOCC1)C(C)(C)C ZINC000100795156 193804541 /nfs/dbraw/zinc/80/45/41/193804541.db2.gz UIZRZAQTYIDKFJ-RVXANVJBSA-N 1 0 316.449 3.013 1 30 DGEFRO CCCCCCCCCCCCCCNC(=O)[C@H]([NH3+])CO ZINC000043990696 183391852 /nfs/dbraw/zinc/39/18/52/183391852.db2.gz JMBPGLKXSPHDNV-MRXNPFEDSA-N 1 0 300.487 3.123 1 30 DGEFRO CCOc1ccc2c(NN=Cc3ccccn3)cc(C)[nH+]c2c1 ZINC000064585847 184301270 /nfs/dbraw/zinc/30/12/70/184301270.db2.gz RGQGYCYUKZIYQV-NDENLUEZSA-N 1 0 306.369 3.205 1 30 DGEFRO C[N+]1(CC(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1 ZINC000036381166 717125321 /nfs/dbraw/zinc/12/53/21/717125321.db2.gz HBEAVZMEJDJWPO-UHFFFAOYSA-N 1 0 312.389 3.138 1 30 DGEFRO C[S+](C)C[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1 ZINC000103293674 185444987 /nfs/dbraw/zinc/44/49/87/185444987.db2.gz XLKXYKOJHKCGFQ-IEBWSBKVSA-N 1 0 315.458 3.438 1 30 DGEFRO C[N@@H+]1C[C@H]2CCN(c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1 ZINC000062178512 184212351 /nfs/dbraw/zinc/21/23/51/184212351.db2.gz LXHWHNNNXKEUAG-QUCCMNQESA-N 1 0 303.409 3.366 1 30 DGEFRO CC[C@@]1(C[NH+](C)C)CC/C(=C\c2ccc(OC)c(OC)c2)C1=O ZINC000017198839 182080283 /nfs/dbraw/zinc/08/02/83/182080283.db2.gz ZURMNRYILBUJSW-LSSBLYJVSA-N 1 0 317.429 3.408 1 30 DGEFRO CCCCCCCCc1ccccc1CCC([NH3+])(CO)CO ZINC000042988742 183326180 /nfs/dbraw/zinc/32/61/80/183326180.db2.gz ZULGKFFCMLIYSY-UHFFFAOYSA-N 1 0 307.478 3.204 1 30 DGEFRO CCCCCCCOc1cccc(C[C@@H]2CNC(=[NH2+])N=C2N)c1 ZINC000043356676 183356713 /nfs/dbraw/zinc/35/67/13/183356713.db2.gz XTCMQKRJGTYGIJ-OAHLLOKOSA-N 1 0 316.449 3.299 1 30 DGEFRO C=CC[N@H+]1CC[C@]23CC(=O)C[C@H](C)[C@H]2[C@H]1Cc1ccc(O)cc13 ZINC000040791388 183133989 /nfs/dbraw/zinc/13/39/89/183133989.db2.gz PZHULVXDBMMNAZ-LGWHJFRWSA-N 1 0 311.425 3.062 1 30 DGEFRO C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[N@@H+](C)C(C)C)[C@@H]2CC1 ZINC000043059935 183333111 /nfs/dbraw/zinc/33/31/11/183333111.db2.gz WTFBCXJNFSCZFL-VTRKVOFISA-N 1 0 321.461 3.162 1 30 DGEFRO CCCCCCCCc1cccc(CCC([NH3+])(CO)CO)c1 ZINC000043009363 183326841 /nfs/dbraw/zinc/32/68/41/183326841.db2.gz VUKMITOWFKYWDF-UHFFFAOYSA-N 1 0 307.478 3.204 1 30 DGEFRO Cc1cc(NN=Cc2cccc(O)c2)c2cc3c(cc2[nH+]1)OCO3 ZINC000043024352 183331087 /nfs/dbraw/zinc/33/10/87/183331087.db2.gz YTVXCIVOSUZFAN-DJKKODMXSA-N 1 0 321.336 3.424 1 30 DGEFRO CCCCCCCCc1ccc([C@@H]2C[C@@H](CO)[NH2+][C@H]2CO)cc1 ZINC000043589916 183374038 /nfs/dbraw/zinc/37/40/38/183374038.db2.gz JKQIHBSNXFQQCW-UFYCRDLUSA-N 1 0 319.489 3.388 1 30 DGEFRO CC(C)C[C@@H](CC#N)N1CC[N@H+](Cc2ccccc2)CCC1=O ZINC000015937568 182025663 /nfs/dbraw/zinc/02/56/63/182025663.db2.gz ZERCZXVORUWRJW-GOSISDBHSA-N 1 0 313.445 3.049 3 30 DGEFRO N#CCCN1CC[NH+](Cn2c3ccccc3c3ccccc32)CC1 ZINC000022001051 182303121 /nfs/dbraw/zinc/30/31/21/182303121.db2.gz JKRZUQDNLQIBLY-UHFFFAOYSA-N 1 0 318.424 3.283 3 30 DGEFRO CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)s1 ZINC000042989981 183326333 /nfs/dbraw/zinc/32/63/33/183326333.db2.gz YQENAZSQOAHBTF-UHFFFAOYSA-N 1 0 313.507 3.266 1 30 DGEFRO C=C1CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1CC(=O)N(C)C ZINC000005833498 181287610 /nfs/dbraw/zinc/28/76/10/181287610.db2.gz BJEIILJEIDCRBZ-KDOFPFPSSA-N 1 0 323.440 3.122 1 30 DGEFRO C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000263590943 717179716 /nfs/dbraw/zinc/17/97/16/717179716.db2.gz IWPKILOVPZQFBF-GGHXAIQNSA-N 1 0 309.433 3.309 3 30 DGEFRO C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000263590946 717179769 /nfs/dbraw/zinc/17/97/69/717179769.db2.gz IWPKILOVPZQFBF-XCULCXKSSA-N 1 0 309.433 3.309 3 30 DGEFRO O=C(NO)[C@H](Cc1ccccc1)[NH2+]Cc1cccc2ccccc21 ZINC000095556169 185379653 /nfs/dbraw/zinc/37/96/53/185379653.db2.gz CVGWYUJDRBFDNH-IBGZPJMESA-N 1 0 320.392 3.046 1 30 DGEFRO N#Cc1ccc(-c2csc([C@H]3C[N@@H+]4CCC[C@@H]4CO3)n2)cc1 ZINC000317707172 231163078 /nfs/dbraw/zinc/16/30/78/231163078.db2.gz LIHIWNMAOJORRR-GDBMZVCRSA-N 1 0 311.410 3.217 1 30 DGEFRO Nc1ccc(C#CCC[N@H+]2CC=C(c3ccccc3)CC2)cn1 ZINC000001533850 180871538 /nfs/dbraw/zinc/87/15/38/180871538.db2.gz KAPNJGZVRYPTJW-UHFFFAOYSA-N 1 0 303.409 3.195 1 30 DGEFRO CCCCC#Cc1cnc(C(F)(F)F)c(OC[C@@H]2CC[NH2+]2)c1 ZINC000095582744 185381165 /nfs/dbraw/zinc/38/11/65/185381165.db2.gz HXROCIGKAXRLTG-ZDUSSCGKSA-N 1 0 312.335 3.383 1 30 DGEFRO C=C1CN2CCc3c4ccccc4[nH]c3[C@H]2C[C@H]1CC(=O)N(C)C ZINC000005833481 181287903 /nfs/dbraw/zinc/28/79/03/181287903.db2.gz BJEIILJEIDCRBZ-KBXCAEBGSA-N 1 0 323.440 3.122 1 30 DGEFRO C[C@]12CC[C@H](c3ccccc3)C[C@@]1(O)CC[C@@H]2/C=N/OCC[NH3+] ZINC000013471875 181853225 /nfs/dbraw/zinc/85/32/25/181853225.db2.gz JARRHTMVGICSPH-KLVYGRPLSA-N 1 0 316.445 3.063 1 30 DGEFRO C=CC[C@]1(C[NH+](C)C)CC/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000017198833 182080184 /nfs/dbraw/zinc/08/01/84/182080184.db2.gz QOWVGLNENVVZTD-JVVYVMHDSA-N 1 0 313.397 3.286 1 30 DGEFRO N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H]([NH3+])C3)cc2)cc1 ZINC000022941192 182343453 /nfs/dbraw/zinc/34/34/53/182343453.db2.gz RRBSCZCNYAJFEJ-LJQANCHMSA-N 1 0 321.424 3.027 1 30 DGEFRO CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H]([NH3+])CO ZINC000059066904 184134499 /nfs/dbraw/zinc/13/44/99/184134499.db2.gz AERBNCYCJBRYDG-KURKYZTESA-N 1 0 317.514 3.119 1 30 in-vitro DGEFRO CN1OC[C@@H]2C[NH2+][C@H](c3cccc(-c4ccc(C#N)cc4)c3)C[C@@H]21 ZINC000061942319 184197293 /nfs/dbraw/zinc/19/72/93/184197293.db2.gz XEKUPEKNDSXKER-UFYCRDLUSA-N 1 0 319.408 3.121 3 30 DGEFRO CCC[N@H+](C)C[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12 ZINC000139827816 186024722 /nfs/dbraw/zinc/02/47/22/186024722.db2.gz DGNZOGAZPAMCPY-FNQATDOPSA-N 1 0 321.461 3.164 1 30 DGEFRO C[NH+]1CCN(CC#CCn2c3ccccc3c3ccccc32)CC1 ZINC000019369072 182119909 /nfs/dbraw/zinc/11/99/09/182119909.db2.gz RYMXUUSZNQCDEU-UHFFFAOYSA-N 1 0 317.436 3.045 3 30 DGEFRO C[N@@H+]1CC[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21 ZINC000043013449 183327981 /nfs/dbraw/zinc/32/79/81/183327981.db2.gz OTUQJXJHMKWSBD-QUCCMNQESA-N 1 0 303.409 3.366 1 30 DGEFRO C=CC[N@H+]1[C@@H]2CC[C@H]1[C@H](C(=O)OC)[C@@H](c1ccc(F)cc1)C2 ZINC000022011616 182303399 /nfs/dbraw/zinc/30/33/99/182303399.db2.gz BNBZBLRBYOEGLO-WCXIOVBPSA-N 1 0 303.377 3.121 1 30 DGEFRO C=CC[N@@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(F)cc1)[C@H]2C(=O)OC ZINC000022011613 182303863 /nfs/dbraw/zinc/30/38/63/182303863.db2.gz BNBZBLRBYOEGLO-YLFCFFPRSA-N 1 0 303.377 3.121 1 30 DGEFRO CC[N+](CC)(CC)CCC#Cc1cc(OC)c(OC)c(OC)c1 ZINC000058576216 184122856 /nfs/dbraw/zinc/12/28/56/184122856.db2.gz DBUQAAZUTAOSMQ-UHFFFAOYSA-N 1 0 320.453 3.331 1 30 DGEFRO O=C(/C=C/c1ccc2c(c1)C[N@@H+](CCC1CCCCC1)C2)NO ZINC000072176868 191070406 /nfs/dbraw/zinc/07/04/06/191070406.db2.gz KRVGKRFOWVTXGV-VQHVLOKHSA-N 1 0 314.429 3.491 1 30 DGEFRO CCCCCCCOc1cccc(C[C@H]2CNC(=[NH2+])N=C2N)c1 ZINC000043356677 183356471 /nfs/dbraw/zinc/35/64/71/183356471.db2.gz XTCMQKRJGTYGIJ-HNNXBMFYSA-N 1 0 316.449 3.299 1 30 DGEFRO CCCCCCCCCCOC[C@H](C[N+](C)(C)CCO)OC ZINC000044324189 717129203 /nfs/dbraw/zinc/12/92/03/717129203.db2.gz LBMGOURVQAJBNZ-SFHVURJKSA-N 1 0 318.522 3.227 1 30 DGEFRO N#Cc1ccc(-c2csc([C@@H]3C[N@@H+]4CCC[C@H]4CO3)n2)cc1 ZINC000317707174 231163975 /nfs/dbraw/zinc/16/39/75/231163975.db2.gz LIHIWNMAOJORRR-HOCLYGCPSA-N 1 0 311.410 3.217 1 30 DGEFRO O=C1c2ccccc2C(=O)C1CC#CC[NH+]1CCCCCCC1 ZINC000103164338 185436321 /nfs/dbraw/zinc/43/63/21/185436321.db2.gz TZILWBYENAIVIR-UHFFFAOYSA-N 1 0 309.409 3.341 1 30 DGEFRO C[NH2+]CCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1 ZINC000064503996 184298869 /nfs/dbraw/zinc/29/88/69/184298869.db2.gz VOWUIFRLUKZWRM-UHFFFAOYSA-N 1 0 320.318 3.186 1 30 DGEFRO N#CC(CCN1CCC([NH3+])CC1)(c1ccccc1)c1ccccc1 ZINC000095559570 185380064 /nfs/dbraw/zinc/38/00/64/185380064.db2.gz MYUNWKYEAPYPNH-UHFFFAOYSA-N 1 0 319.452 3.309 1 30 DGEFRO Cc1cc(NN=Cc2ccncc2)c2cc3c(cc2[nH+]1)OCO3 ZINC000042921076 183318630 /nfs/dbraw/zinc/31/86/30/183318630.db2.gz LYQSKXRYHJDJHK-DJKKODMXSA-N 1 0 306.325 3.113 1 30 DGEFRO C=C[C@@H]1C[N@+]2(C)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21 ZINC000263590944 717179752 /nfs/dbraw/zinc/17/97/52/717179752.db2.gz IWPKILOVPZQFBF-HQGNGDKBSA-N 1 0 309.433 3.309 3 30 DGEFRO N#Cc1cc2ccc(NC(=O)[C@H]([NH3+])c3ccccc3)cc2s1 ZINC000096928988 185392239 /nfs/dbraw/zinc/39/22/39/185392239.db2.gz WNOIUYACHVOTBS-MRXNPFEDSA-N 1 0 307.378 3.411 1 30 DGEFRO CN1OC[C@@H]2C[NH2+][C@H](c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21 ZINC000061924034 184195647 /nfs/dbraw/zinc/19/56/47/184195647.db2.gz HQQPCACSOKYFEO-UFYCRDLUSA-N 1 0 319.408 3.121 3 30 DGEFRO CC[N+](C)(CC)CCS[C@H](N=O)C(=O)c1ccc(C#N)cc1 ZINC000169713405 717157082 /nfs/dbraw/zinc/15/70/82/717157082.db2.gz PQQALLYPIYWBSC-INIZCTEOSA-N 1 0 320.438 3.053 1 30 DGEFRO C=C[C@H]1C[N+]2(C)CCc3c4ccccc4[nH]c3[C@H]2C[C@@H]1CCO ZINC000238771241 717163244 /nfs/dbraw/zinc/16/32/44/717163244.db2.gz RBOQMFUKSFUNPQ-FGEHUHIKSA-N 1 0 311.449 3.416 1 30 DGEFRO COc1ccc(/C=C2\CC[C@@](C)(C[NH+](C)C)C2=O)cc1OC ZINC000017198819 182080259 /nfs/dbraw/zinc/08/02/59/182080259.db2.gz DIGYXVXMBVJVEE-MDNBWPLSSA-N 1 0 303.402 3.018 1 30 DGEFRO CC(C)CN(Cc1cc(Cl)ccc1C#N)[C@@H]1CCC[NH2+]C1 ZINC000029129428 182553518 /nfs/dbraw/zinc/55/35/18/182553518.db2.gz VPPVMKGWSISMAW-QGZVFWFLSA-N 1 0 305.853 3.422 1 30 DGEFRO CSC1=C(CC[NH3+])c2nc3ccccc3c3ccnc(c32)C1=O ZINC000040393764 183060979 /nfs/dbraw/zinc/06/09/79/183060979.db2.gz KEDRDGVCNOXHKD-UHFFFAOYSA-N 1 0 321.405 3.402 1 30 DGEFRO CCCCCCCOc1ccc(C[C@H]2CNC(=[NH2+])N=C2N)cc1 ZINC000043872087 183388543 /nfs/dbraw/zinc/38/85/43/183388543.db2.gz IMVZCVLYKODILU-HNNXBMFYSA-N 1 0 316.449 3.299 1 30 DGEFRO C[NH2+]CC[C@@]1(C)[C@H]2CC3=C(C)C(=O)C[C@]31[C@H](CCCCO)CC2 ZINC000085549701 560071878 /nfs/dbraw/zinc/07/18/78/560071878.db2.gz CVCNGIHSRMUFFI-YKCBXCCJSA-N 1 0 319.489 3.470 1 30 biogenic,in-vitro DGEFRO O[C@]1(C#Cc2ccc(-c3ccccc3)cc2)C[NH+]2CCC1CC2 ZINC000001483227 560180695 /nfs/dbraw/zinc/18/06/95/560180695.db2.gz MWHQFRXYYJSIFR-OAQYLSRUSA-N 1 0 303.405 3.162 1 30 in-vitro DGEFRO CO[C@@H]1C=C(C[NH+]2CCC(C)CC2)C(=O)[C@H](C2CCCCC2)O1 ZINC000103191504 185437565 /nfs/dbraw/zinc/43/75/65/185437565.db2.gz IROJOQYYWSZCRV-HKUYNNGSSA-N 1 0 321.461 3.165 1 30 DGEFRO C[C@@H](Oc1ccccc1/C=N/OCc1ccccc1)C1=[NH+]CCN1 ZINC000040957611 183151491 /nfs/dbraw/zinc/15/14/91/183151491.db2.gz KUWSYGHOSHDWCB-IKMPRTQCSA-N 1 0 323.396 3.006 1 30 DGEFRO CCCCCCCCCc1ccc(CC([NH3+])(CO)CO)cc1 ZINC000042989906 183326411 /nfs/dbraw/zinc/32/64/11/183326411.db2.gz HSOCTGSLJVCMPF-UHFFFAOYSA-N 1 0 307.478 3.204 1 30 DGEFRO CCCCCCCCCCCCCCNC(=O)[C@@H]([NH3+])CO ZINC000043463109 183365267 /nfs/dbraw/zinc/36/52/67/183365267.db2.gz JMBPGLKXSPHDNV-INIZCTEOSA-N 1 0 300.487 3.123 1 30 DGEFRO COc1cc(Br)c(C[N+](=O)C(C)(C)C)cc1OC ZINC000066251238 184398795 /nfs/dbraw/zinc/39/87/95/184398795.db2.gz BQQKWPNEMOLMMF-NVNXTCNLSA-N 1 0 316.195 3.194 1 30 DGEFRO CCOC(=O)[C@@H]1C(=O)C=C(N(CC)CC)C[C@H]1c1ccccc1 ZINC000040936478 183148798 /nfs/dbraw/zinc/14/87/98/183148798.db2.gz QMPXLPPBSFTAGJ-WMZOPIPTSA-N 1 0 315.413 3.148 1 30 DGEFRO CCOC(=O)[C@H]1C(=O)C=C(N(CC)CC)C[C@@H]1c1ccccc1 ZINC000040936480 183149031 /nfs/dbraw/zinc/14/90/31/183149031.db2.gz QMPXLPPBSFTAGJ-SJLPKXTDSA-N 1 0 315.413 3.148 1 30 DGEFRO Cc1cc(NN=Cc2ccc(O)cc2)c2cc3c(cc2[nH+]1)OCO3 ZINC000043016881 183328496 /nfs/dbraw/zinc/32/84/96/183328496.db2.gz JTIDIKZUWBMIAV-DJKKODMXSA-N 1 0 321.336 3.424 1 30 DGEFRO CCOC(=O)[C@H]1C(=O)C=C(N(CC)CC)C[C@H]1c1ccccc1 ZINC000040936476 183149289 /nfs/dbraw/zinc/14/92/89/183149289.db2.gz QMPXLPPBSFTAGJ-FUHWJXTLSA-N 1 0 315.413 3.148 1 30 DGEFRO CC[NH+](CC)C[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12 ZINC000136918364 196557315 /nfs/dbraw/zinc/55/73/15/196557315.db2.gz HQQPHJZDRXXSAK-KDFXZDMESA-N 1 0 321.461 3.164 1 30 DGEFRO C[n+]1cccc2cc(/C=C/C(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000072119871 191040039 /nfs/dbraw/zinc/04/00/39/191040039.db2.gz FZJHPIMHAUBPKY-VZUCSPMQSA-N 1 0 319.340 3.469 1 30 DGEFRO COc1ccc2[nH+]c(C)cc(NN=Cc3cc(C)ccc3O)c2c1 ZINC000004737346 181144417 /nfs/dbraw/zinc/14/44/17/181144417.db2.gz BQAVOAUHMCGBGY-RGVLZGJSSA-N 1 0 321.380 3.434 1 30 DGEFRO CSc1c(C#N)c2n(C)c3ccccc3[n+]2c2ncccc12 ZINC000013223106 181838407 /nfs/dbraw/zinc/83/84/07/181838407.db2.gz AXURZMXJDYYDFJ-UHFFFAOYSA-N 1 0 305.386 3.059 1 30 DGEFRO C[NH2+][C@@H](C)C#Cc1ccc2sc3cccc(OC)c3c(=O)c2c1 ZINC000015934051 182025365 /nfs/dbraw/zinc/02/53/65/182025365.db2.gz TWNFFRIBVAWQDI-LBPRGKRZSA-N 1 0 323.417 3.383 3 30 DGEFRO N#CCCN1CC[NH+](Cc2cc(-c3ccccc3)ccc2O)CC1 ZINC000022027443 182304764 /nfs/dbraw/zinc/30/47/64/182304764.db2.gz UFHCIZMKGASAMK-UHFFFAOYSA-N 1 0 321.424 3.090 3 30 DGEFRO CCCCCCCOc1ccc(C[C@@H]2CNC(=[NH2+])N=C2N)cc1 ZINC000043872084 183388590 /nfs/dbraw/zinc/38/85/90/183388590.db2.gz IMVZCVLYKODILU-OAHLLOKOSA-N 1 0 316.449 3.299 1 30 DGEFRO CCCc1c2ccc(C)n2cc[n+]1CC(=O)c1ccc(OC)cc1 ZINC000001946813 180903517 /nfs/dbraw/zinc/90/35/17/180903517.db2.gz CDXFZIKYBVZSKJ-UHFFFAOYSA-N 1 0 323.416 3.379 1 30 DGEFRO COc1ccc(/C=C2\CC[C@](C)(C[NH+](C)C)C2=O)cc1OC ZINC000017198821 182080019 /nfs/dbraw/zinc/08/00/19/182080019.db2.gz DIGYXVXMBVJVEE-PMXLPMHFSA-N 1 0 303.402 3.018 1 30 DGEFRO CCCCCCCCCCOC[C@@H](C[N+](C)(C)CCO)OC ZINC000044324185 717129458 /nfs/dbraw/zinc/12/94/58/717129458.db2.gz LBMGOURVQAJBNZ-GOSISDBHSA-N 1 0 318.522 3.227 1 30 DGEFRO CC[N+](C)(CC)CCS[C@@H](N=O)C(=O)c1ccc(C#N)cc1 ZINC000169713404 717156957 /nfs/dbraw/zinc/15/69/57/717156957.db2.gz PQQALLYPIYWBSC-MRXNPFEDSA-N 1 0 320.438 3.053 1 30 DGEFRO CCOc1ccc2c(NN=Cc3ccccn3)cc(C)[nH+]c2c1 ZINC000038889764 183011973 /nfs/dbraw/zinc/01/19/73/183011973.db2.gz RGQGYCYUKZIYQV-UDWIEESQSA-N 1 0 306.369 3.205 1 30 DGEFRO C[N@@H+]1CC[C@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@H]21 ZINC000062178486 184212062 /nfs/dbraw/zinc/21/20/62/184212062.db2.gz OTUQJXJHMKWSBD-AZUAARDMSA-N 1 0 303.409 3.366 1 30 DGEFRO N#Cc1ccc(-c2csc([C@@H]3C[N@@H+]4CCC[C@@H]4CO3)n2)cc1 ZINC000317707176 434204395 /nfs/dbraw/zinc/20/43/95/434204395.db2.gz LIHIWNMAOJORRR-ZBFHGGJFSA-N 1 0 311.410 3.217 1 30 DGEFRO COc1c(C)c(C)c2c(c1C)CC[C@](C)(C[N+](=O)C1CC1)O2 ZINC000028473556 182524757 /nfs/dbraw/zinc/52/47/57/182524757.db2.gz JBAJIXUHTJVWTE-HSNFWNHWSA-N 1 0 303.402 3.448 1 30 DGEFRO C[N@@H+]1C[C@@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1 ZINC000043017974 183328985 /nfs/dbraw/zinc/32/89/85/183328985.db2.gz CXRCFQKCULIFAC-AZUAARDMSA-N 1 0 303.409 3.366 1 30 DGEFRO CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H]([NH3+])CO ZINC000059066901 184134489 /nfs/dbraw/zinc/13/44/89/184134489.db2.gz AERBNCYCJBRYDG-KZNAEPCWSA-N 1 0 317.514 3.119 1 30 in-vitro DGEFRO C=C(C)C[N@H+]1Cc2cccc3[nH]c(=O)n(c32)[C@H](c2ccccc2)C1 ZINC000005853594 181289654 /nfs/dbraw/zinc/28/96/54/181289654.db2.gz HELIGSDMBVIDJX-SFHVURJKSA-N 1 0 319.408 3.311 1 30 DGEFRO CCOC(=O)[C@@H]1C(=O)C=C(N(CC)CC)C[C@@H]1c1ccccc1 ZINC000040936482 183148828 /nfs/dbraw/zinc/14/88/28/183148828.db2.gz QMPXLPPBSFTAGJ-AEFFLSMTSA-N 1 0 315.413 3.148 1 30 DGEFRO CCOc1ccc2[nH+]c(C)cc(NN=Cc3ccncc3)c2c1 ZINC000064622122 184301839 /nfs/dbraw/zinc/30/18/39/184301839.db2.gz QOAKGWZCWGIWOO-NDENLUEZSA-N 1 0 306.369 3.205 1 30 DGEFRO CCCCCCCC[NH2+]CCS(=O)(=O)NC1CCCCC1 ZINC000072136908 191046419 /nfs/dbraw/zinc/04/64/19/191046419.db2.gz PITMKHMPZICYRT-UHFFFAOYSA-N 1 0 318.527 3.189 3 30 DGEFRO O[C@@]1(C#Cc2ccc(-c3ccccc3)cc2)C[NH+]2CCC1CC2 ZINC000003795464 181046201 /nfs/dbraw/zinc/04/62/01/181046201.db2.gz MWHQFRXYYJSIFR-NRFANRHFSA-N 1 0 303.405 3.162 1 30 in-vitro DGEFRO COc1ccc2c(NN=C(C)c3ccccn3)cc(C)[nH+]c2c1 ZINC000064622112 184301721 /nfs/dbraw/zinc/30/17/21/184301721.db2.gz TUAUHRIKGDZJLN-BKUYFWCQSA-N 1 0 306.369 3.205 1 30 DGEFRO