smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305920 518298585 /nfs/dbraw/zinc/29/85/85/518298585.db2.gz HDUJQGHLDKFUOL-QFIPXVFZSA-N 1 1 463.578 4.111 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)CC1CC1 ZINC000036302315 518302733 /nfs/dbraw/zinc/30/27/33/518302733.db2.gz PQUAOQZAQVLNFJ-DEOSSOPVSA-N 1 1 475.589 4.204 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C(C)C ZINC000036305464 518310111 /nfs/dbraw/zinc/31/01/11/518310111.db2.gz IQCDALDILDGNAC-JOCHJYFZSA-N 1 1 463.578 4.109 50 30 JIEAMO CC[NH+]1CCN(c2oc(-c3ccc(COc4ccc(Br)cc4)o3)nc2C#N)CC1 ZINC000033324484 521701726 /nfs/dbraw/zinc/70/17/26/521701726.db2.gz HAUOKGBKIYUBQX-UHFFFAOYSA-N 1 1 457.328 4.290 50 30 JIEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@@H]12 ZINC000008790367 554683619 /nfs/dbraw/zinc/68/36/19/554683619.db2.gz QAVKKTGTMMWWSF-VAQUBHCBSA-N 1 1 469.622 4.300 50 30 biogenic JIEAMO C[N@@H+](CCNC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C1CCCCC1 ZINC000064838406 569637067 /nfs/dbraw/zinc/63/70/67/569637067.db2.gz OMHFZCPTXJMPSC-UHFFFAOYSA-N 1 1 489.645 4.007 50 30 JIEAMO COc1cc(C(=O)ONC(=[NH2+])c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc(OC)c1OC ZINC000034877021 569668625 /nfs/dbraw/zinc/66/86/25/569668625.db2.gz DEUIEQHSLJFDBP-UHFFFAOYSA-N 1 1 491.422 4.396 50 30 JIEAMO CCOC(=O)c1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000100212284 569755551 /nfs/dbraw/zinc/75/55/51/569755551.db2.gz MRRYNVGRUUFTDE-IKPAITLHSA-N 1 1 482.584 4.106 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036316172 569762355 /nfs/dbraw/zinc/76/23/55/569762355.db2.gz HHAFIUYEAZFMDZ-QFIPXVFZSA-N 1 1 481.543 4.380 50 30 JIEAMO CCOc1ccc(NC(=[NH+]C)S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000100567294 569764875 /nfs/dbraw/zinc/76/48/75/569764875.db2.gz SGGAHOJIBFPFDP-QGZVFWFLSA-N 1 1 462.369 4.120 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346071 569768726 /nfs/dbraw/zinc/76/87/26/569768726.db2.gz UKQUSIVUWKJNNB-QFIPXVFZSA-N 1 1 451.542 4.335 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346644 569770354 /nfs/dbraw/zinc/77/03/54/569770354.db2.gz DWTMKQKNCYJWRN-HSZRJFAPSA-N 1 1 469.532 4.472 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346667 569770471 /nfs/dbraw/zinc/77/04/71/569770471.db2.gz KLAJKNFZAXQLMW-QHCPKHFHSA-N 1 1 469.532 4.474 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000105002442 569849015 /nfs/dbraw/zinc/84/90/15/569849015.db2.gz IDNUMTSFOWRSRW-PKTZIBPZSA-N 1 1 493.579 4.010 50 30 JIEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](Cc4ccc(OC)c(OC)c4)C[C@@H](C)O)[C@H]3C[C@@H]12 ZINC000169366568 569868247 /nfs/dbraw/zinc/86/82/47/569868247.db2.gz VTQVYQCKURGPRZ-UJBSZFQGSA-N 1 1 457.611 4.201 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000245330642 570066999 /nfs/dbraw/zinc/06/69/99/570066999.db2.gz ZWZBTBGRLWSRPY-WIOPSUGQSA-N 1 1 486.678 4.262 50 30 JIEAMO C[NH+](C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)cc1)c1cccs1 ZINC000102702949 130248313 /nfs/dbraw/zinc/24/83/13/130248313.db2.gz VSLFXYOABMMVER-ZYNFKTDBSA-N 1 1 454.573 4.240 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306287 518297440 /nfs/dbraw/zinc/29/74/40/518297440.db2.gz BILDBYIZCWFQPQ-QFIPXVFZSA-N 1 1 463.578 4.111 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@@H]1CCCO1 ZINC000036306531 518299788 /nfs/dbraw/zinc/29/97/88/518299788.db2.gz OZJCFUSLMHSVAF-AHWVRZQESA-N 1 1 489.616 4.180 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302798 518310637 /nfs/dbraw/zinc/31/06/37/518310637.db2.gz BIKGPHZFLPPWME-HSZRJFAPSA-N 1 1 475.589 4.211 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302798 518310642 /nfs/dbraw/zinc/31/06/42/518310642.db2.gz BIKGPHZFLPPWME-HSZRJFAPSA-N 1 1 475.589 4.211 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC1CC1 ZINC000036309654 518713673 /nfs/dbraw/zinc/71/36/73/518713673.db2.gz BHQICWLBKGLYLL-QPPBQGQZSA-N 1 1 472.626 4.431 50 30 JIEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](Cc4ccc(OC)c(OC)c4)C[C@H](C)O)[C@H]3C[C@H]12 ZINC000008790343 554683580 /nfs/dbraw/zinc/68/35/80/554683580.db2.gz VTQVYQCKURGPRZ-IHDSIFOCSA-N 1 1 457.611 4.201 50 30 biogenic JIEAMO CCOc1ccc(NC(=[NH+]C)S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000017136183 556223795 /nfs/dbraw/zinc/22/37/95/556223795.db2.gz SGGAHOJIBFPFDP-KRWDZBQOSA-N 1 1 462.369 4.120 50 30 JIEAMO COc1cc2c(cc1OC)[C@H](C)[N@@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]31)CC2 ZINC000008681868 569592957 /nfs/dbraw/zinc/59/29/57/569592957.db2.gz ZFZHYNHHVLSRHQ-RLYLMJPFSA-N 1 1 455.595 4.148 50 30 biogenic JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036316338 569762499 /nfs/dbraw/zinc/76/24/99/569762499.db2.gz CELACIBEOQQFAZ-DEOSSOPVSA-N 1 1 459.590 4.450 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316369 569762738 /nfs/dbraw/zinc/76/27/38/569762738.db2.gz YVWWMXNOIVMGTK-HSZRJFAPSA-N 1 1 495.620 4.248 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316369 569762740 /nfs/dbraw/zinc/76/27/40/569762740.db2.gz YVWWMXNOIVMGTK-HSZRJFAPSA-N 1 1 495.620 4.248 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346003 569768799 /nfs/dbraw/zinc/76/87/99/569768799.db2.gz UNWFUEFFXBQFPD-QFIPXVFZSA-N 1 1 469.557 4.124 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346003 569768800 /nfs/dbraw/zinc/76/88/00/569768800.db2.gz UNWFUEFFXBQFPD-QFIPXVFZSA-N 1 1 469.557 4.124 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346391 569769747 /nfs/dbraw/zinc/76/97/47/569769747.db2.gz NBDOWWNGHAFNJW-HSZRJFAPSA-N 1 1 451.542 4.335 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105002856 569849292 /nfs/dbraw/zinc/84/92/92/569849292.db2.gz HGBNFYNDSCZVID-GVUKDKGQSA-N 1 1 498.689 4.369 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105008277 569850131 /nfs/dbraw/zinc/85/01/31/569850131.db2.gz GVMFAQZACUDFHN-RSXGOPAZSA-N 1 1 493.579 4.104 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000105008277 569850132 /nfs/dbraw/zinc/85/01/32/569850132.db2.gz GVMFAQZACUDFHN-RSXGOPAZSA-N 1 1 493.579 4.104 50 30 JIEAMO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000110549820 569860854 /nfs/dbraw/zinc/86/08/54/569860854.db2.gz CDFAQIZRLYQCEQ-WHWRDJHUSA-N 1 1 476.339 4.324 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)CC1CC1 ZINC000230111382 570045034 /nfs/dbraw/zinc/04/50/34/570045034.db2.gz SESUEAZCWRMOHQ-JTHBVZDNSA-N 1 1 484.662 4.301 50 30 JIEAMO COc1cc2c(cc1OC)[C@H](C)[N@@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]13)CC2 ZINC000012871497 195163745 /nfs/dbraw/zinc/16/37/45/195163745.db2.gz UCSAOIGRLWQSRE-JPNDKLRNSA-N 1 1 455.595 4.150 50 30 biogenic JIEAMO C=CCOC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036308887 128382702 /nfs/dbraw/zinc/38/27/02/128382702.db2.gz ZWZBTBGRLWSRPY-RDGATRHJSA-N 1 1 486.678 4.262 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)CC1CC1 ZINC000036306609 518301310 /nfs/dbraw/zinc/30/13/10/518301310.db2.gz HFUVXWNRKRCKQN-DEOSSOPVSA-N 1 1 459.590 4.411 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036302411 518311326 /nfs/dbraw/zinc/31/13/26/518311326.db2.gz PRWDORRASRTROA-XMMPIXPASA-N 1 1 477.605 4.450 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000036308316 518987181 /nfs/dbraw/zinc/98/71/81/518987181.db2.gz ZLSSPCGUIVBIJM-UKILVPOCSA-N 1 1 477.605 4.424 50 30 JIEAMO C[NH+](C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)cc1)c1cccs1 ZINC000009410820 522009080 /nfs/dbraw/zinc/00/90/80/522009080.db2.gz ODLSAQJUSJKNBU-OXJNMPFZSA-N 1 1 454.573 4.396 50 30 JIEAMO Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000009008260 527092336 /nfs/dbraw/zinc/09/23/36/527092336.db2.gz VPSNRUMRBUKVMR-QHCPKHFHSA-N 1 1 474.605 4.389 50 30 JIEAMO C=CC[N@@H+]1CC[C@@]23c4c5c(OC(=O)CCCCCCCC)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000001757905 553986160 /nfs/dbraw/zinc/98/61/60/553986160.db2.gz YWZDAAWBEIZRMC-CSZVXOJQSA-N 1 1 467.606 4.252 50 30 biogenic JIEAMO O=C(Nc1ccc(Cl)cc1)N1CC[NH+](C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1 ZINC000023118709 556012130 /nfs/dbraw/zinc/01/21/30/556012130.db2.gz IITJTBNBTDLZFL-NRFANRHFSA-N 1 1 490.991 4.300 50 30 JIEAMO CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000023451090 556065619 /nfs/dbraw/zinc/06/56/19/556065619.db2.gz QGEBVXDCWDGJSN-UHFFFAOYSA-N 1 1 490.633 4.003 50 30 JIEAMO CC[NH+]1CCN(C2(CNc3oc(-c4ccc(Br)o4)nc3C#N)CCCCC2)CC1 ZINC000032593617 556447973 /nfs/dbraw/zinc/44/79/73/556447973.db2.gz REEJQCOKJZEAQJ-UHFFFAOYSA-N 1 1 462.392 4.321 50 30 JIEAMO NC1=C(c2nc3ccccc3s2)C(=O)CN1CC[N@@H+](CCc1ccccc1)Cc1ccco1 ZINC000064838210 569637127 /nfs/dbraw/zinc/63/71/27/569637127.db2.gz BGHYFYLBHDCRPP-UHFFFAOYSA-N 1 1 458.587 4.146 50 30 JIEAMO Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000104175909 569842499 /nfs/dbraw/zinc/84/24/99/569842499.db2.gz JDDIIJRQZTUULI-MRJHHRETSA-N 1 1 480.362 4.466 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000169681546 569870774 /nfs/dbraw/zinc/87/07/74/569870774.db2.gz DRFBBWAGVGCLOR-DHLKQENFSA-N 1 1 486.678 4.227 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000245281351 570062324 /nfs/dbraw/zinc/06/23/24/570062324.db2.gz XLKUXNFBRRZDCC-RBBKRZOGSA-N 1 1 472.651 4.301 50 30 JIEAMO Cc1onc(-c2ccccc2Cl)c1C(=O)ONC(=[NH2+])c1ccc(I)cc1 ZINC000012655389 195078074 /nfs/dbraw/zinc/07/80/74/195078074.db2.gz XZWFFYSWWCFMKP-UHFFFAOYSA-N 1 1 481.677 4.385 50 30 JIEAMO Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102655307 130233465 /nfs/dbraw/zinc/23/34/65/130233465.db2.gz ZDHUGFUZDDLUKS-NMARHNTASA-N 1 1 457.530 4.027 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303945 518308355 /nfs/dbraw/zinc/30/83/55/518308355.db2.gz UPMZJXSCCUHMFV-HSZRJFAPSA-N 1 1 463.578 4.204 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)CC1CC1 ZINC000036302318 518310832 /nfs/dbraw/zinc/31/08/32/518310832.db2.gz PQUAOQZAQVLNFJ-XMMPIXPASA-N 1 1 475.589 4.204 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)COC(C)(C)C ZINC000036309184 518749478 /nfs/dbraw/zinc/74/94/78/518749478.db2.gz HHYQORVNNRGUNF-URXFXBBRSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)COC(C)(C)C ZINC000036309184 518749480 /nfs/dbraw/zinc/74/94/80/518749480.db2.gz HHYQORVNNRGUNF-URXFXBBRSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309411 518982621 /nfs/dbraw/zinc/98/26/21/518982621.db2.gz STNXOMFMNWPFBI-UPVQGACJSA-N 1 1 486.678 4.145 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307461 518983041 /nfs/dbraw/zinc/98/30/41/518983041.db2.gz HVVLOJQOBKVBKT-QFIPXVFZSA-N 1 1 469.557 4.030 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C1CC1 ZINC000036305503 518986829 /nfs/dbraw/zinc/98/68/29/518986829.db2.gz ASEKKLBRIMOHMY-QFIPXVFZSA-N 1 1 463.578 4.416 50 30 JIEAMO COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[N@@H+](C)CC3)cc1OC ZINC000020000465 555577416 /nfs/dbraw/zinc/57/74/16/555577416.db2.gz XGEONKMITIKAFN-UHFFFAOYSA-N 1 1 480.615 4.418 50 30 JIEAMO C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)c1 ZINC000027333833 556276552 /nfs/dbraw/zinc/27/65/52/556276552.db2.gz UJKOVVQDWXSXNW-XMMPIXPASA-N 1 1 479.602 4.228 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)(C)C ZINC000105004388 569849747 /nfs/dbraw/zinc/84/97/47/569849747.db2.gz IRRVRSZUPDNADZ-NZQKXSOJSA-N 1 1 490.641 4.056 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)(C)C ZINC000105004388 569849748 /nfs/dbraw/zinc/84/97/48/569849748.db2.gz IRRVRSZUPDNADZ-NZQKXSOJSA-N 1 1 490.641 4.056 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)COCC(C)C ZINC000169681965 569870967 /nfs/dbraw/zinc/87/09/67/569870967.db2.gz BJLKVCNKHFSRAP-RCZVLFRGSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)COCC(C)C ZINC000169681965 569870968 /nfs/dbraw/zinc/87/09/68/569870968.db2.gz BJLKVCNKHFSRAP-RCZVLFRGSA-N 1 1 486.678 4.083 50 30 JIEAMO COc1ccc(C[NH+]2CCC(N3CC(=O)C(c4nc(-c5ccccc5)cs4)=C3N)CC2)cc1OC ZINC000218439755 569883358 /nfs/dbraw/zinc/88/33/58/569883358.db2.gz YPVJDKCVJXKHGF-UHFFFAOYSA-N 1 1 490.629 4.004 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C[C@@H]1CCCO1 ZINC000230113562 570045044 /nfs/dbraw/zinc/04/50/44/570045044.db2.gz KADZKPBQMUMBNS-JRFVFWCSSA-N 1 1 469.626 4.265 50 30 JIEAMO COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)c1 ZINC000059040724 195387136 /nfs/dbraw/zinc/38/71/36/195387136.db2.gz SUFCGHGGCFCKHL-UHFFFAOYSA-N 1 1 453.542 4.223 50 30 JIEAMO C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3cc(C[NH+]4CCCCC4)cs3)CC2)C1=O ZINC000012211982 518602507 /nfs/dbraw/zinc/60/25/07/518602507.db2.gz NUEGIRZSFDVNPW-VWLOTQADSA-N 1 1 458.672 4.223 50 30 JIEAMO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]Cc2cn3c(C)csc3n2)c1=O ZINC000014994962 518653299 /nfs/dbraw/zinc/65/32/99/518653299.db2.gz PLWOFWDRJVUSCD-UHFFFAOYSA-N 1 1 458.971 4.079 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036308962 518714215 /nfs/dbraw/zinc/71/42/15/518714215.db2.gz LBUXCJLKJGVREF-YKSBVNFPSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036308962 518714221 /nfs/dbraw/zinc/71/42/21/518714221.db2.gz LBUXCJLKJGVREF-YKSBVNFPSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306718 518984338 /nfs/dbraw/zinc/98/43/38/518984338.db2.gz MPVXBJUNHHCWJK-NRFANRHFSA-N 1 1 469.557 4.030 50 30 JIEAMO C=CCOc1ccc2ccccc2c1C[NH+]1CCN(c2ccc(C(=O)OC)cc2[N+](=O)[O-])CC1 ZINC000020405890 519050158 /nfs/dbraw/zinc/05/01/58/519050158.db2.gz VMKIPVPWJQHGPD-UHFFFAOYSA-N 1 1 461.518 4.422 50 30 JIEAMO COc1cc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC(C)=O ZINC000019825859 556396725 /nfs/dbraw/zinc/39/67/25/556396725.db2.gz SBZWYPGQYSRTBU-ZTKZIYFRSA-N 1 1 473.573 4.370 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C ZINC000036313077 569760638 /nfs/dbraw/zinc/76/06/38/569760638.db2.gz JIOSROFBRKDSSN-GMAHTHKFSA-N 1 1 457.615 4.122 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036316417 569763063 /nfs/dbraw/zinc/76/30/63/569763063.db2.gz TVRBJFOEKFDNCH-HSZRJFAPSA-N 1 1 475.589 4.211 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036316417 569763065 /nfs/dbraw/zinc/76/30/65/569763065.db2.gz TVRBJFOEKFDNCH-HSZRJFAPSA-N 1 1 475.589 4.211 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1 ZINC000245325607 570064244 /nfs/dbraw/zinc/06/42/44/570064244.db2.gz BHQICWLBKGLYLL-ZJSXRUAMSA-N 1 1 472.626 4.431 50 30 JIEAMO COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H](c2cccs2)[NH+](C)C)ccc1O ZINC000102707545 130253882 /nfs/dbraw/zinc/25/38/82/130253882.db2.gz NTXKVLXSTGSPLF-MVQGBCMBSA-N 1 1 484.599 4.248 50 30 JIEAMO COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H](c2cccs2)[NH+](C)C)ccc1O ZINC000102707548 130253941 /nfs/dbraw/zinc/25/39/41/130253941.db2.gz NTXKVLXSTGSPLF-RHVFDXGSSA-N 1 1 484.599 4.248 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307217 518297013 /nfs/dbraw/zinc/29/70/13/518297013.db2.gz HVIXWZKPRJYROC-QFIPXVFZSA-N 1 1 451.542 4.241 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305977 518301221 /nfs/dbraw/zinc/30/12/21/518301221.db2.gz JBXFGUVFQFCCRF-QHCPKHFHSA-N 1 1 477.605 4.357 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C ZINC000036304450 518302471 /nfs/dbraw/zinc/30/24/71/518302471.db2.gz UZDCZUYPVPPPDV-QHCPKHFHSA-N 1 1 463.578 4.203 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H]1CCCO1 ZINC000036306846 518302976 /nfs/dbraw/zinc/30/29/76/518302976.db2.gz IDNUMTSFOWRSRW-XZOQPEGZSA-N 1 1 493.579 4.010 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C ZINC000036306684 518310886 /nfs/dbraw/zinc/31/08/86/518310886.db2.gz OYFUOCKYUOQLCQ-JOCHJYFZSA-N 1 1 465.569 4.487 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1 ZINC000036309268 518724191 /nfs/dbraw/zinc/72/41/91/518724191.db2.gz FDNDWSMSZNTYEP-REWPJTCUSA-N 1 1 493.069 4.182 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1 ZINC000036309268 518724194 /nfs/dbraw/zinc/72/41/94/518724194.db2.gz FDNDWSMSZNTYEP-REWPJTCUSA-N 1 1 493.069 4.182 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302719 518986223 /nfs/dbraw/zinc/98/62/23/518986223.db2.gz HLWNEVYJYKHSKZ-QHCPKHFHSA-N 1 1 495.620 4.248 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302719 518986225 /nfs/dbraw/zinc/98/62/25/518986225.db2.gz HLWNEVYJYKHSKZ-QHCPKHFHSA-N 1 1 495.620 4.248 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036306957 518991084 /nfs/dbraw/zinc/99/10/84/518991084.db2.gz CQCPXIYVDDIASF-JOCHJYFZSA-N 1 1 469.557 4.030 50 30 JIEAMO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1OC ZINC000006212337 554520093 /nfs/dbraw/zinc/52/00/93/554520093.db2.gz JYYOIXBDHRVRMN-UHFFFAOYSA-N 1 1 465.344 4.006 50 30 JIEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)C)cc2)c(O)c1 ZINC000020309704 555767360 /nfs/dbraw/zinc/76/73/60/555767360.db2.gz OIVKUSDCRQYPLJ-HSZRJFAPSA-N 1 1 452.551 4.054 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346686 569770550 /nfs/dbraw/zinc/77/05/50/569770550.db2.gz FTWZTECRUVXMDF-HSZRJFAPSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346686 569770551 /nfs/dbraw/zinc/77/05/51/569770551.db2.gz FTWZTECRUVXMDF-HSZRJFAPSA-N 1 1 487.547 4.263 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1)CC1CC1 ZINC000104999491 569848903 /nfs/dbraw/zinc/84/89/03/569848903.db2.gz OHKDJIIUFCLVDS-RUZDIDTESA-N 1 1 459.590 4.201 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105012014 569851287 /nfs/dbraw/zinc/85/12/87/569851287.db2.gz YKJGKTAPFRJXFF-VPUSJEBWSA-N 1 1 489.616 4.273 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105012014 569851288 /nfs/dbraw/zinc/85/12/88/569851288.db2.gz YKJGKTAPFRJXFF-VPUSJEBWSA-N 1 1 489.616 4.273 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245326629 570064882 /nfs/dbraw/zinc/06/48/82/570064882.db2.gz GOELTSKLAFHWFG-XUZZJYLKSA-N 1 1 454.636 4.292 50 30 JIEAMO C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC[NH+]([C@@H](C)c2ccccc2)CC1 ZINC000012733513 195099638 /nfs/dbraw/zinc/09/96/38/195099638.db2.gz JDAAXFISILDNBG-FQEVSTJZSA-N 1 1 495.624 4.180 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC(C)C ZINC000036305304 518299691 /nfs/dbraw/zinc/29/96/91/518299691.db2.gz DCMFASWGWQOPOV-QHCPKHFHSA-N 1 1 477.605 4.357 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C(C)C ZINC000036304125 518303071 /nfs/dbraw/zinc/30/30/71/518303071.db2.gz VYKDJNJXTGYZQP-QFIPXVFZSA-N 1 1 469.532 4.472 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307862 518307165 /nfs/dbraw/zinc/30/71/65/518307165.db2.gz VYVKALXONFLHQZ-HSZRJFAPSA-N 1 1 495.595 4.386 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307862 518307173 /nfs/dbraw/zinc/30/71/73/518307173.db2.gz VYVKALXONFLHQZ-HSZRJFAPSA-N 1 1 495.595 4.386 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1ccccc1F)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146772 518313480 /nfs/dbraw/zinc/31/34/80/518313480.db2.gz CGLWOKPDZXVMIZ-MOPGFXCFSA-N 1 1 465.352 4.138 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccccc1F)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146772 518313483 /nfs/dbraw/zinc/31/34/83/518313483.db2.gz CGLWOKPDZXVMIZ-MOPGFXCFSA-N 1 1 465.352 4.138 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000036309359 518711970 /nfs/dbraw/zinc/71/19/70/518711970.db2.gz RDOOIZWEBHTIDH-IFMALSPDSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000036309359 518711975 /nfs/dbraw/zinc/71/19/75/518711975.db2.gz RDOOIZWEBHTIDH-IFMALSPDSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036302565 518986110 /nfs/dbraw/zinc/98/61/10/518986110.db2.gz DRKKSDCCCYBLQP-QHCPKHFHSA-N 1 1 495.620 4.248 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036302565 518986117 /nfs/dbraw/zinc/98/61/17/518986117.db2.gz DRKKSDCCCYBLQP-QHCPKHFHSA-N 1 1 495.620 4.248 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302916 518986352 /nfs/dbraw/zinc/98/63/52/518986352.db2.gz AOCKDGKGEYRDEF-QHCPKHFHSA-N 1 1 465.594 4.239 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302916 518986360 /nfs/dbraw/zinc/98/63/60/518986360.db2.gz AOCKDGKGEYRDEF-QHCPKHFHSA-N 1 1 465.594 4.239 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036303217 518991657 /nfs/dbraw/zinc/99/16/57/518991657.db2.gz OFRLMIHIBNUHSU-HSZRJFAPSA-N 1 1 483.584 4.378 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036303217 518991660 /nfs/dbraw/zinc/99/16/60/518991660.db2.gz OFRLMIHIBNUHSU-HSZRJFAPSA-N 1 1 483.584 4.378 50 30 JIEAMO C=C[C@@](C)(O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036308722 519299447 /nfs/dbraw/zinc/29/94/47/519299447.db2.gz NPVMNYVBWRPOIC-AREMUKBSSA-N 1 1 451.567 4.367 50 30 JIEAMO COc1cc2c(cc1OC)[C@H](C)[N@@H+](C[C@@H]1C(=O)O[C@]34[C@@H]5O[C@]5(C)CC[C@H]3[C@H](C)CC[C@@H]14)CC2 ZINC000008918476 554815104 /nfs/dbraw/zinc/81/51/04/554815104.db2.gz CQJFZXWCWINNNN-RWPFGKDSSA-N 1 1 455.595 4.148 50 30 biogenic JIEAMO C=CCn1c(SCC(=O)N2CC[NH+]([C@H](C)c3ccccc3)CC2)nc2sc(C)c(C)c2c1=O ZINC000012788670 556112955 /nfs/dbraw/zinc/11/29/55/556112955.db2.gz MYSFGEBFXDLFNA-GOSISDBHSA-N 1 1 482.675 4.258 50 30 JIEAMO COc1ccc(F)cc1C[NH+]1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCC3)CC1 ZINC000019807890 556379389 /nfs/dbraw/zinc/37/93/89/556379389.db2.gz RCDLFTMBOGSYKJ-UHFFFAOYSA-N 1 1 455.537 4.318 50 30 JIEAMO C[C@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc(I)cc3)C2=O)C1 ZINC000100152922 569754145 /nfs/dbraw/zinc/75/41/45/569754145.db2.gz QATWVAXKVMWTDH-DCBSDEPNSA-N 1 1 459.331 4.448 50 30 JIEAMO C[C@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc(I)cc3)C2=O)C1 ZINC000100152922 569754146 /nfs/dbraw/zinc/75/41/46/569754146.db2.gz QATWVAXKVMWTDH-DCBSDEPNSA-N 1 1 459.331 4.448 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)noc1N(C)C1CCCCC1 ZINC000036249922 569758137 /nfs/dbraw/zinc/75/81/37/569758137.db2.gz QVVQPLLUWPSOSJ-QHCPKHFHSA-N 1 1 457.615 4.122 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036346438 569769631 /nfs/dbraw/zinc/76/96/31/569769631.db2.gz LVMHDYFSCZWFBH-XMMPIXPASA-N 1 1 463.553 4.335 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346735 569770638 /nfs/dbraw/zinc/77/06/38/569770638.db2.gz QXHKPFYDLLJRFA-QHCPKHFHSA-N 1 1 467.516 4.226 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346735 569770639 /nfs/dbraw/zinc/77/06/39/569770639.db2.gz QXHKPFYDLLJRFA-QHCPKHFHSA-N 1 1 467.516 4.226 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000105003383 569849491 /nfs/dbraw/zinc/84/94/91/569849491.db2.gz XLKUXNFBRRZDCC-IFMALSPDSA-N 1 1 472.651 4.301 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COCC(C)C ZINC000169680165 569870198 /nfs/dbraw/zinc/87/01/98/569870198.db2.gz VPSBNOAQPUNUMD-RCZVLFRGSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COCC(C)C ZINC000169680165 569870199 /nfs/dbraw/zinc/87/01/99/569870199.db2.gz VPSBNOAQPUNUMD-RCZVLFRGSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C[C@H]1CCCO1 ZINC000245327537 570065358 /nfs/dbraw/zinc/06/53/58/570065358.db2.gz KADZKPBQMUMBNS-QPTUXGOLSA-N 1 1 469.626 4.265 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)[C@@H](C)CC ZINC000036306177 518300804 /nfs/dbraw/zinc/30/08/04/518300804.db2.gz CNXMCJQHRYEAOT-GMAHTHKFSA-N 1 1 477.605 4.499 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036309306 518722453 /nfs/dbraw/zinc/72/24/53/518722453.db2.gz LRLHTEWKDIRVOX-RDPSFJRHSA-N 1 1 472.651 4.301 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036309083 518724535 /nfs/dbraw/zinc/72/45/35/518724535.db2.gz GOELTSKLAFHWFG-URXFXBBRSA-N 1 1 454.636 4.292 50 30 JIEAMO C=C[C@](C)(O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036308725 519303834 /nfs/dbraw/zinc/30/38/34/519303834.db2.gz NPVMNYVBWRPOIC-SANMLTNESA-N 1 1 451.567 4.367 50 30 JIEAMO CCOc1cc(C(=O)ONC(=[NH2+])c2ccc(Br)cc2)cc(OCC)c1OCC ZINC000010039075 520671135 /nfs/dbraw/zinc/67/11/35/520671135.db2.gz LFNDFCGYEZIUMU-UHFFFAOYSA-N 1 1 451.317 4.123 50 30 JIEAMO [NH2+]=C(NOC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000008626672 526809993 /nfs/dbraw/zinc/80/99/93/526809993.db2.gz SHMJDIZRYMFNFE-UHFFFAOYSA-N 1 1 480.311 4.384 50 30 JIEAMO C[NH+]=C(Nc1ccc(C)c(C)c1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O ZINC000018006931 556275703 /nfs/dbraw/zinc/27/57/03/556275703.db2.gz OVKYSVYSRYYCNU-QGZVFWFLSA-N 1 1 451.470 4.474 50 30 JIEAMO C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CC[NH+]([C@H](C)c2ccccc2)CC1 ZINC000032385779 556434932 /nfs/dbraw/zinc/43/49/32/556434932.db2.gz IMMNPDXHMZVUAF-JOCHJYFZSA-N 1 1 491.661 4.349 50 30 JIEAMO N#Cc1nc(COc2ccc(Br)cc2)oc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000054061549 563205889 /nfs/dbraw/zinc/20/58/89/563205889.db2.gz OSSYYBHSGMBOPJ-UHFFFAOYSA-N 1 1 453.340 4.210 50 30 JIEAMO Cc1cc2nc(C)c(=O)n(CCC(=O)NCC[NH+]3CCN(c4cccc(Cl)c4)CC3)c2cc1C ZINC000033005715 569614445 /nfs/dbraw/zinc/61/44/45/569614445.db2.gz SCTXYIVQTPLWMC-UHFFFAOYSA-N 1 1 482.028 4.144 50 30 JIEAMO N#Cc1cc2c(cccc2OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000095628825 569728350 /nfs/dbraw/zinc/72/83/50/569728350.db2.gz BYBYHCOEAFHGJL-RUZDIDTESA-N 1 1 466.585 4.186 50 30 investigational JIEAMO O=C(N1CC[N@H+]2CCC[C@@H]2C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097956279 569747850 /nfs/dbraw/zinc/74/78/50/569747850.db2.gz BVMGONMPTJZNKR-SSDOTTSWSA-N 1 1 472.245 4.032 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@H]1CCCO1 ZINC000245281444 570062330 /nfs/dbraw/zinc/06/23/30/570062330.db2.gz ZLSSPCGUIVBIJM-ILBGXUMGSA-N 1 1 477.605 4.424 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(C)C ZINC000036302040 518303309 /nfs/dbraw/zinc/30/33/09/518303309.db2.gz DYZJBTRDKJOEME-QHCPKHFHSA-N 1 1 463.578 4.203 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl ZINC000036303518 518308491 /nfs/dbraw/zinc/30/84/91/518308491.db2.gz UUXVPTDCMMNOKW-JOCHJYFZSA-N 1 1 483.996 4.086 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl ZINC000036303518 518308501 /nfs/dbraw/zinc/30/85/01/518308501.db2.gz UUXVPTDCMMNOKW-JOCHJYFZSA-N 1 1 483.996 4.086 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C(C)C ZINC000036304127 518310462 /nfs/dbraw/zinc/31/04/62/518310462.db2.gz VYKDJNJXTGYZQP-JOCHJYFZSA-N 1 1 469.532 4.472 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)(C)C ZINC000036309898 518749950 /nfs/dbraw/zinc/74/99/50/518749950.db2.gz IRRVRSZUPDNADZ-REWPJTCUSA-N 1 1 490.641 4.056 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)(C)C ZINC000036309898 518749958 /nfs/dbraw/zinc/74/99/58/518749958.db2.gz IRRVRSZUPDNADZ-REWPJTCUSA-N 1 1 490.641 4.056 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)COCC(C)C ZINC000036309175 518752460 /nfs/dbraw/zinc/75/24/60/518752460.db2.gz BJLKVCNKHFSRAP-WIOPSUGQSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)COCC(C)C ZINC000036309175 518752467 /nfs/dbraw/zinc/75/24/67/518752467.db2.gz BJLKVCNKHFSRAP-WIOPSUGQSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(C)C ZINC000036309273 518981331 /nfs/dbraw/zinc/98/13/31/518981331.db2.gz CVNQYCLABCKLRO-REWPJTCUSA-N 1 1 493.069 4.180 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F ZINC000036306721 518991723 /nfs/dbraw/zinc/99/17/23/518991723.db2.gz MPVXBJUNHHCWJK-OAQYLSRUSA-N 1 1 469.557 4.030 50 30 JIEAMO C=CCn1c(SCC(=O)N2CC[NH+]([C@H](C)c3ccccc3)CC2)nnc1-c1ccoc1C ZINC000027425187 556278440 /nfs/dbraw/zinc/27/84/40/556278440.db2.gz ZNJQOIXWTMBWAH-GOSISDBHSA-N 1 1 451.596 4.030 50 30 JIEAMO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@H+](Cc2cccc(O)c2)C2CCC(O)CC2)c1C#N ZINC000062606657 569613009 /nfs/dbraw/zinc/61/30/09/569613009.db2.gz REGPOJRSTVSUBW-UHFFFAOYSA-N 1 1 486.616 4.475 50 30 JIEAMO Cc1c(C)n(Cc2ccccc2)c(NC(=O)C[N@@H+](Cc2cccc(O)c2)C2CCC(O)CC2)c1C#N ZINC000062606657 569613010 /nfs/dbraw/zinc/61/30/10/569613010.db2.gz REGPOJRSTVSUBW-UHFFFAOYSA-N 1 1 486.616 4.475 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346261 569769457 /nfs/dbraw/zinc/76/94/57/569769457.db2.gz KYGOYQUGVDEVAR-QHCPKHFHSA-N 1 1 469.557 4.124 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346261 569769458 /nfs/dbraw/zinc/76/94/58/569769458.db2.gz KYGOYQUGVDEVAR-QHCPKHFHSA-N 1 1 469.557 4.124 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346307 569769536 /nfs/dbraw/zinc/76/95/36/569769536.db2.gz LUVMFVYMNAOPGU-QHCPKHFHSA-N 1 1 451.542 4.333 50 30 JIEAMO O=[N+]([O-])c1cccc(C(C[n+]2cccc3ccccc32)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000104263943 569844324 /nfs/dbraw/zinc/84/43/24/569844324.db2.gz SSUYNSPMDYKGRH-NJNXFGOHSA-N 1 1 473.425 4.368 50 30 JIEAMO NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000217965804 569882249 /nfs/dbraw/zinc/88/22/49/569882249.db2.gz KSPZVLLCXHQOPF-QFBILLFUSA-N 1 1 487.467 4.349 50 30 biogenic JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000245279535 570061467 /nfs/dbraw/zinc/06/14/67/570061467.db2.gz HGBNFYNDSCZVID-FBILRYNDSA-N 1 1 498.689 4.369 50 30 JIEAMO COCc1nccc([C@H]2CCC[N@@H+](CCC(=O)Nc3sc4c(c3C#N)CCCCC4)C2)n1 ZINC000058174848 195371635 /nfs/dbraw/zinc/37/16/35/195371635.db2.gz KIABQCCNKUEZKI-KRWDZBQOSA-N 1 1 453.612 4.033 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1 ZINC000036207977 518308333 /nfs/dbraw/zinc/30/83/33/518308333.db2.gz TXGUOUVZDOTGFH-HXUWFJFHSA-N 1 1 467.635 4.127 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC(C)C)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1 ZINC000036207977 518308339 /nfs/dbraw/zinc/30/83/39/518308339.db2.gz TXGUOUVZDOTGFH-HXUWFJFHSA-N 1 1 467.635 4.127 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036304568 518309249 /nfs/dbraw/zinc/30/92/49/518309249.db2.gz MXCOVRXCHGFTGZ-HSZRJFAPSA-N 1 1 463.578 4.204 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304653 518310153 /nfs/dbraw/zinc/31/01/53/518310153.db2.gz MSCHRNYXDSSXSK-XMMPIXPASA-N 1 1 475.589 4.204 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)COCC(C)C ZINC000036309176 518749344 /nfs/dbraw/zinc/74/93/44/518749344.db2.gz BJLKVCNKHFSRAP-DHLKQENFSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)COCC(C)C ZINC000036309176 518749351 /nfs/dbraw/zinc/74/93/51/518749351.db2.gz BJLKVCNKHFSRAP-DHLKQENFSA-N 1 1 486.678 4.083 50 30 JIEAMO Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000009008261 527092114 /nfs/dbraw/zinc/09/21/14/527092114.db2.gz VPSNRUMRBUKVMR-HSZRJFAPSA-N 1 1 474.605 4.389 50 30 JIEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CC2)cc1 ZINC000029093639 556346484 /nfs/dbraw/zinc/34/64/84/556346484.db2.gz GKQLSWWOLXYRST-QFIPXVFZSA-N 1 1 499.442 4.452 50 30 JIEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CC2)cc1 ZINC000029093639 556346486 /nfs/dbraw/zinc/34/64/86/556346486.db2.gz GKQLSWWOLXYRST-QFIPXVFZSA-N 1 1 499.442 4.452 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036316076 569762115 /nfs/dbraw/zinc/76/21/15/569762115.db2.gz XDWPMIASCHSVMY-AHWVRZQESA-N 1 1 489.616 4.180 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)CC1CC1 ZINC000036316339 569762672 /nfs/dbraw/zinc/76/26/72/569762672.db2.gz CELACIBEOQQFAZ-XMMPIXPASA-N 1 1 459.590 4.450 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342051 569765341 /nfs/dbraw/zinc/76/53/41/569765341.db2.gz UJMFEGRRFCCWSC-HSZRJFAPSA-N 1 1 469.557 4.124 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342051 569765343 /nfs/dbraw/zinc/76/53/43/569765343.db2.gz UJMFEGRRFCCWSC-HSZRJFAPSA-N 1 1 469.557 4.124 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036346205 569769182 /nfs/dbraw/zinc/76/91/82/569769182.db2.gz YKJGKTAPFRJXFF-BDYUSTAISA-N 1 1 489.616 4.273 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000036346205 569769183 /nfs/dbraw/zinc/76/91/83/569769183.db2.gz YKJGKTAPFRJXFF-BDYUSTAISA-N 1 1 489.616 4.273 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000105002390 569849035 /nfs/dbraw/zinc/84/90/35/569849035.db2.gz CNXMCJQHRYEAOT-FYYLOGMGSA-N 1 1 477.605 4.499 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C[C@@H]1CCCO1 ZINC000105005528 569849826 /nfs/dbraw/zinc/84/98/26/569849826.db2.gz KADZKPBQMUMBNS-QTJGBDASSA-N 1 1 469.626 4.265 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000105004706 569849832 /nfs/dbraw/zinc/84/98/32/569849832.db2.gz YZQWEOZOANQMAQ-ZJSXRUAMSA-N 1 1 490.641 4.058 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)COCC(C)C ZINC000169680163 569870183 /nfs/dbraw/zinc/87/01/83/569870183.db2.gz VPSBNOAQPUNUMD-RDGATRHJSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)COCC(C)C ZINC000169680163 569870184 /nfs/dbraw/zinc/87/01/84/569870184.db2.gz VPSBNOAQPUNUMD-RDGATRHJSA-N 1 1 486.678 4.083 50 30 JIEAMO C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@H]3CCC[N@H+]4CCCC[C@@H]34)c(=O)oc2c1 ZINC000229710935 570041144 /nfs/dbraw/zinc/04/11/44/570041144.db2.gz UIIWXOVXQAFVKG-YKSBVNFPSA-N 1 1 452.595 4.370 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@H]1CCCO1 ZINC000245280391 570061943 /nfs/dbraw/zinc/06/19/43/570061943.db2.gz OZJCFUSLMHSVAF-AOYPEHQESA-N 1 1 489.616 4.180 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F ZINC000245327431 570065301 /nfs/dbraw/zinc/06/53/01/570065301.db2.gz JHKIPULIKXNCKR-NZQKXSOJSA-N 1 1 490.641 4.058 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1 ZINC000036207948 518298354 /nfs/dbraw/zinc/29/83/54/518298354.db2.gz JOLGGYANKLINHS-IBGZPJMESA-N 1 1 474.026 4.164 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC(C)C)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1 ZINC000036207948 518298360 /nfs/dbraw/zinc/29/83/60/518298360.db2.gz JOLGGYANKLINHS-IBGZPJMESA-N 1 1 474.026 4.164 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@@H]1CCCO1 ZINC000036306844 518303025 /nfs/dbraw/zinc/30/30/25/518303025.db2.gz IDNUMTSFOWRSRW-GOTSBHOMSA-N 1 1 493.579 4.010 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036306901 518304104 /nfs/dbraw/zinc/30/41/04/518304104.db2.gz VQYOOUMGOVUWIJ-QFIPXVFZSA-N 1 1 463.553 4.241 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036304287 518309888 /nfs/dbraw/zinc/30/98/88/518309888.db2.gz QCFFPWKCVOHXQQ-HSZRJFAPSA-N 1 1 481.543 4.474 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C(C)C ZINC000036307073 518311161 /nfs/dbraw/zinc/31/11/61/518311161.db2.gz QLMRWHGDVHEXGX-JOCHJYFZSA-N 1 1 451.542 4.240 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1 ZINC000036310081 518712548 /nfs/dbraw/zinc/71/25/48/518712548.db2.gz LYMJNRPXEXDWER-HYBUGGRVSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1 ZINC000036310081 518712552 /nfs/dbraw/zinc/71/25/52/518712552.db2.gz LYMJNRPXEXDWER-HYBUGGRVSA-N 1 1 470.635 4.077 50 30 JIEAMO Cc1ccc(/C=C/C2=Cc3c(C#N)c(NC(=O)CN4CC[NH+](C)CC4)sc3C(C)(C)C2)o1 ZINC000022804074 525953110 /nfs/dbraw/zinc/95/31/10/525953110.db2.gz WZTKGQOIJYWDOC-SOFGYWHQSA-N 1 1 450.608 4.485 50 30 JIEAMO C=CCN(c1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000019913843 555539469 /nfs/dbraw/zinc/53/94/69/555539469.db2.gz JMWVWOGAGVPQTE-UHFFFAOYSA-N 1 1 489.641 4.186 50 30 JIEAMO COc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)C[N@@H+](C)CC3)cc1OC ZINC000019798947 556376111 /nfs/dbraw/zinc/37/61/11/556376111.db2.gz PNSRGATYCSGFBP-UHFFFAOYSA-N 1 1 474.586 4.356 50 30 JIEAMO COc1ccc(NC(=O)CSc2nc3c(c(-c4ccsc4)c2C#N)C[N@@H+](C)CC3)cc1OC ZINC000033525398 569627261 /nfs/dbraw/zinc/62/72/61/569627261.db2.gz YVOSJTNGBYSSLY-UHFFFAOYSA-N 1 1 480.615 4.418 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316368 569762821 /nfs/dbraw/zinc/76/28/21/569762821.db2.gz YVWWMXNOIVMGTK-QHCPKHFHSA-N 1 1 495.620 4.248 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316368 569762822 /nfs/dbraw/zinc/76/28/22/569762822.db2.gz YVWWMXNOIVMGTK-QHCPKHFHSA-N 1 1 495.620 4.248 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C ZINC000036341977 569765052 /nfs/dbraw/zinc/76/50/52/569765052.db2.gz KRJOEMCBXIWSDP-XMMPIXPASA-N 1 1 477.605 4.450 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)noc1N(C)C1CCCCC1 ZINC000169679499 569869807 /nfs/dbraw/zinc/86/98/07/569869807.db2.gz QVVQPLLUWPSOSJ-HSZRJFAPSA-N 1 1 457.615 4.122 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000169680287 569870349 /nfs/dbraw/zinc/87/03/49/569870349.db2.gz VVAKLWUEPGMVDB-JTHBVZDNSA-N 1 1 477.605 4.499 50 30 JIEAMO COc1cc2c(cc1OC)[C@H](C)[N@@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]13)CC2 ZINC000229992953 570043191 /nfs/dbraw/zinc/04/31/91/570043191.db2.gz UCSAOIGRLWQSRE-TUMSDBSOSA-N 1 1 455.595 4.150 50 30 biogenic JIEAMO C=CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245325580 570064296 /nfs/dbraw/zinc/06/42/96/570064296.db2.gz BBLPRBFJJIQNHP-XUZZJYLKSA-N 1 1 490.641 4.058 50 30 JIEAMO COc1cc2c(cc1OC)[C@H](C)[N@@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]13)CC2 ZINC000012660785 195080719 /nfs/dbraw/zinc/08/07/19/195080719.db2.gz ZFZHYNHHVLSRHQ-WMFHKMHDSA-N 1 1 455.595 4.148 50 30 biogenic JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C ZINC000036306682 518299547 /nfs/dbraw/zinc/29/95/47/518299547.db2.gz OYFUOCKYUOQLCQ-QFIPXVFZSA-N 1 1 465.569 4.487 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C ZINC000036304453 518311256 /nfs/dbraw/zinc/31/12/56/518311256.db2.gz UZDCZUYPVPPPDV-HSZRJFAPSA-N 1 1 463.578 4.203 50 30 JIEAMO C=CCN(C(=O)c1ccc(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1)c1nc(-c2ccccc2)cs1 ZINC000014723663 518739406 /nfs/dbraw/zinc/73/94/06/518739406.db2.gz KUYPXJOYUFFHBN-UHFFFAOYSA-N 1 1 463.563 4.303 50 30 JIEAMO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008898352 554788658 /nfs/dbraw/zinc/78/86/58/554788658.db2.gz SWENVGRTTSFRNL-OAQYLSRUSA-N 1 1 487.387 4.480 50 30 JIEAMO COc1cc2c(cc1OC)[C@H](C)[N@@H+](C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]31)CC2 ZINC000008952762 554836575 /nfs/dbraw/zinc/83/65/75/554836575.db2.gz UCSAOIGRLWQSRE-MCRBDSTFSA-N 1 1 455.595 4.150 50 30 biogenic JIEAMO C=CCOc1ccc(C[N@H+](C)CC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)cc1 ZINC000014198229 555730143 /nfs/dbraw/zinc/73/01/43/555730143.db2.gz CITREAFMBZLVBS-UHFFFAOYSA-N 1 1 450.579 4.083 50 30 JIEAMO C=CCOc1ccc(C[N@@H+](C)CC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)cc1 ZINC000014198229 555730144 /nfs/dbraw/zinc/73/01/44/555730144.db2.gz CITREAFMBZLVBS-UHFFFAOYSA-N 1 1 450.579 4.083 50 30 JIEAMO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccc(C)cc1 ZINC000020310265 555768395 /nfs/dbraw/zinc/76/83/95/555768395.db2.gz FJFALBHXWOBTAU-QHCPKHFHSA-N 1 1 452.551 4.019 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316000 569761869 /nfs/dbraw/zinc/76/18/69/569761869.db2.gz WVAQYPFNKXAUNU-QHCPKHFHSA-N 1 1 465.594 4.200 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036342065 569765270 /nfs/dbraw/zinc/76/52/70/569765270.db2.gz OUEJOEFBHNOUFC-HSZRJFAPSA-N 1 1 451.542 4.333 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036342129 569765536 /nfs/dbraw/zinc/76/55/36/569765536.db2.gz DRUQTBZIWMESKX-XMMPIXPASA-N 1 1 463.553 4.335 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1 ZINC000105002644 569849250 /nfs/dbraw/zinc/84/92/50/569849250.db2.gz FDNDWSMSZNTYEP-NFBKMPQASA-N 1 1 493.069 4.182 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1 ZINC000105002644 569849251 /nfs/dbraw/zinc/84/92/51/569849251.db2.gz FDNDWSMSZNTYEP-NFBKMPQASA-N 1 1 493.069 4.182 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307734 518297231 /nfs/dbraw/zinc/29/72/31/518297231.db2.gz XHZVTNOFUHQWQT-QFIPXVFZSA-N 1 1 451.542 4.241 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@H](C)CC ZINC000036305817 518303760 /nfs/dbraw/zinc/30/37/60/518303760.db2.gz VVAKLWUEPGMVDB-GGAORHGYSA-N 1 1 477.605 4.499 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308186 518306021 /nfs/dbraw/zinc/30/60/21/518306021.db2.gz VMCDWRPTIHWLSS-QHCPKHFHSA-N 1 1 471.557 4.485 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308186 518306029 /nfs/dbraw/zinc/30/60/29/518306029.db2.gz VMCDWRPTIHWLSS-QHCPKHFHSA-N 1 1 471.557 4.485 50 30 JIEAMO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]Cc2cn3cc(C)sc3n2)c1=O ZINC000011784723 518652557 /nfs/dbraw/zinc/65/25/57/518652557.db2.gz FNGKBAHTYUFMKK-UHFFFAOYSA-N 1 1 458.971 4.079 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C ZINC000036309896 518750757 /nfs/dbraw/zinc/75/07/57/518750757.db2.gz IRRVRSZUPDNADZ-OFNKIYASSA-N 1 1 490.641 4.056 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C ZINC000036309896 518750762 /nfs/dbraw/zinc/75/07/62/518750762.db2.gz IRRVRSZUPDNADZ-OFNKIYASSA-N 1 1 490.641 4.056 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307464 518991535 /nfs/dbraw/zinc/99/15/35/518991535.db2.gz HVVLOJQOBKVBKT-JOCHJYFZSA-N 1 1 469.557 4.030 50 30 JIEAMO CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(F)cc3F)CC2)C1=O ZINC000012124347 519339171 /nfs/dbraw/zinc/33/91/71/519339171.db2.gz CWGHAKSLMNIVNP-MHZLTWQESA-N 1 1 465.544 4.124 50 30 JIEAMO COc1cc2c(cc1OC)[C@H](C)[N@@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]13)CC2 ZINC000035361417 569682027 /nfs/dbraw/zinc/68/20/27/569682027.db2.gz UCSAOIGRLWQSRE-GHITYCBJSA-N 1 1 455.595 4.150 50 30 biogenic JIEAMO O=C(N1CC[N@H+]2CCC[C@H]2C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097956280 569747801 /nfs/dbraw/zinc/74/78/01/569747801.db2.gz BVMGONMPTJZNKR-ZETCQYMHSA-N 1 1 472.245 4.032 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1ccccc1F)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104985325 569848770 /nfs/dbraw/zinc/84/87/70/569848770.db2.gz CGLWOKPDZXVMIZ-RTBURBONSA-N 1 1 465.352 4.138 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccccc1F)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104985325 569848771 /nfs/dbraw/zinc/84/87/71/569848771.db2.gz CGLWOKPDZXVMIZ-RTBURBONSA-N 1 1 465.352 4.138 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@@H](O)COCC(C)C ZINC000169681964 569870947 /nfs/dbraw/zinc/87/09/47/569870947.db2.gz BJLKVCNKHFSRAP-RDGATRHJSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@@H](O)COCC(C)C ZINC000169681964 569870948 /nfs/dbraw/zinc/87/09/48/569870948.db2.gz BJLKVCNKHFSRAP-RDGATRHJSA-N 1 1 486.678 4.083 50 30 JIEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](Cc4ccc(OC)c(OC)c4)C[C@H](C)O)[C@H]3C[C@@H]12 ZINC000217492552 569880140 /nfs/dbraw/zinc/88/01/40/569880140.db2.gz VTQVYQCKURGPRZ-WXCPSSGJSA-N 1 1 457.611 4.201 50 30 biogenic JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245279523 570061553 /nfs/dbraw/zinc/06/15/53/570061553.db2.gz GVMFAQZACUDFHN-AOYPEHQESA-N 1 1 493.579 4.104 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000245279523 570061555 /nfs/dbraw/zinc/06/15/55/570061555.db2.gz GVMFAQZACUDFHN-AOYPEHQESA-N 1 1 493.579 4.104 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)CC1CC1 ZINC000245325659 570064455 /nfs/dbraw/zinc/06/44/55/570064455.db2.gz BUVWKEDQTSNVEB-ZJSXRUAMSA-N 1 1 472.626 4.431 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(C)C ZINC000036309274 128387267 /nfs/dbraw/zinc/38/72/67/128387267.db2.gz CVNQYCLABCKLRO-OFNKIYASSA-N 1 1 493.069 4.180 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303661 518301065 /nfs/dbraw/zinc/30/10/65/518301065.db2.gz ALUIRNGIIYLXEM-QHCPKHFHSA-N 1 1 483.996 4.086 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303661 518301069 /nfs/dbraw/zinc/30/10/69/518301069.db2.gz ALUIRNGIIYLXEM-QHCPKHFHSA-N 1 1 483.996 4.086 50 30 JIEAMO C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3cc(C[NH+]4CCCCC4)cs3)CC2)C1=O ZINC000012211985 518604411 /nfs/dbraw/zinc/60/44/11/518604411.db2.gz NUEGIRZSFDVNPW-RUZDIDTESA-N 1 1 458.672 4.223 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036309019 518713613 /nfs/dbraw/zinc/71/36/13/518713613.db2.gz SPVFFABQVMYBBP-QPPBQGQZSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036309019 518713621 /nfs/dbraw/zinc/71/36/21/518713621.db2.gz SPVFFABQVMYBBP-QPPBQGQZSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306335 518991958 /nfs/dbraw/zinc/99/19/58/518991958.db2.gz OTZGQQDZOIXZQW-HSZRJFAPSA-N 1 1 465.594 4.200 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)CC(C)C ZINC000036207590 518995948 /nfs/dbraw/zinc/99/59/48/518995948.db2.gz QGPJTCBVKIUHKH-MRXNPFEDSA-N 1 1 462.015 4.327 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)CC(C)C ZINC000036207590 518995953 /nfs/dbraw/zinc/99/59/53/518995953.db2.gz QGPJTCBVKIUHKH-MRXNPFEDSA-N 1 1 462.015 4.327 50 30 JIEAMO CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000002370970 554170370 /nfs/dbraw/zinc/17/03/70/554170370.db2.gz UDPGWWMKHRUIDT-YVWYTEFXSA-N 1 1 455.562 4.024 50 30 JIEAMO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+](C)Cc1ccccc1N1CCOCC1 ZINC000009206956 554976182 /nfs/dbraw/zinc/97/61/82/554976182.db2.gz JTFFKARYTIYJGA-GOSISDBHSA-N 1 1 452.624 4.184 50 30 JIEAMO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+](C)Cc1ccccc1N1CCOCC1 ZINC000009206956 554976184 /nfs/dbraw/zinc/97/61/84/554976184.db2.gz JTFFKARYTIYJGA-GOSISDBHSA-N 1 1 452.624 4.184 50 30 JIEAMO CCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000022906531 555965195 /nfs/dbraw/zinc/96/51/95/555965195.db2.gz KOZRZOPUSINLNP-UHFFFAOYSA-N 1 1 465.600 4.224 50 30 JIEAMO CCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000022906531 555965196 /nfs/dbraw/zinc/96/51/96/555965196.db2.gz KOZRZOPUSINLNP-UHFFFAOYSA-N 1 1 465.600 4.224 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1 ZINC000036316001 569761981 /nfs/dbraw/zinc/76/19/81/569761981.db2.gz WVAQYPFNKXAUNU-HSZRJFAPSA-N 1 1 465.594 4.200 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346685 569770711 /nfs/dbraw/zinc/77/07/11/569770711.db2.gz FTWZTECRUVXMDF-QHCPKHFHSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1 ZINC000036346685 569770712 /nfs/dbraw/zinc/77/07/12/569770712.db2.gz FTWZTECRUVXMDF-QHCPKHFHSA-N 1 1 487.547 4.263 50 30 JIEAMO Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000104175905 569842445 /nfs/dbraw/zinc/84/24/45/569842445.db2.gz JDDIIJRQZTUULI-JBCNATCCSA-N 1 1 480.362 4.466 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)CC1CC1 ZINC000105004218 569849632 /nfs/dbraw/zinc/84/96/32/569849632.db2.gz SESUEAZCWRMOHQ-GMAHTHKFSA-N 1 1 484.662 4.301 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)COC(C)(C)C ZINC000169680170 569870176 /nfs/dbraw/zinc/87/01/76/569870176.db2.gz HHYQORVNNRGUNF-ZJSXRUAMSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)COC(C)(C)C ZINC000169680170 569870177 /nfs/dbraw/zinc/87/01/77/569870177.db2.gz HHYQORVNNRGUNF-ZJSXRUAMSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)(C)C ZINC000169680144 569870241 /nfs/dbraw/zinc/87/02/41/569870241.db2.gz LZPCPJKPDQXXKE-ZJSXRUAMSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)(C)C ZINC000169680144 569870242 /nfs/dbraw/zinc/87/02/42/569870242.db2.gz LZPCPJKPDQXXKE-ZJSXRUAMSA-N 1 1 486.678 4.225 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl ZINC000036303516 518299418 /nfs/dbraw/zinc/29/94/18/518299418.db2.gz UUXVPTDCMMNOKW-QFIPXVFZSA-N 1 1 483.996 4.086 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl ZINC000036303516 518299423 /nfs/dbraw/zinc/29/94/23/518299423.db2.gz UUXVPTDCMMNOKW-QFIPXVFZSA-N 1 1 483.996 4.086 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@@H](C)CC ZINC000036305819 518301880 /nfs/dbraw/zinc/30/18/80/518301880.db2.gz VVAKLWUEPGMVDB-GMAHTHKFSA-N 1 1 477.605 4.499 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036307220 518309355 /nfs/dbraw/zinc/30/93/55/518309355.db2.gz HVIXWZKPRJYROC-JOCHJYFZSA-N 1 1 451.542 4.241 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1 ZINC000036306903 518310747 /nfs/dbraw/zinc/31/07/47/518310747.db2.gz VQYOOUMGOVUWIJ-JOCHJYFZSA-N 1 1 463.553 4.241 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036308885 518981598 /nfs/dbraw/zinc/98/15/98/518981598.db2.gz ZWZBTBGRLWSRPY-DHLKQENFSA-N 1 1 486.678 4.262 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000036308314 518986331 /nfs/dbraw/zinc/98/63/31/518986331.db2.gz ZLSSPCGUIVBIJM-ZCYQVOJMSA-N 1 1 477.605 4.424 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C1CC1 ZINC000036305857 518986915 /nfs/dbraw/zinc/98/69/15/518986915.db2.gz MONGKRUMZHAESO-QFIPXVFZSA-N 1 1 463.578 4.416 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C ZINC000036309412 518991205 /nfs/dbraw/zinc/99/12/05/518991205.db2.gz STNXOMFMNWPFBI-VWNXMTODSA-N 1 1 486.678 4.145 50 30 JIEAMO C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH+](Cc1cc(CC(C)C)[nH]n1)CC2 ZINC000011785105 518999807 /nfs/dbraw/zinc/99/98/07/518999807.db2.gz OAKJEMDRWNTJNJ-FTJBHMTQSA-N 1 1 482.694 4.247 50 30 JIEAMO CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CC[NH+](Cc3ccc(F)cc3F)CC2)C1=O ZINC000012124359 519341865 /nfs/dbraw/zinc/34/18/65/519341865.db2.gz CWGHAKSLMNIVNP-HHHXNRCGSA-N 1 1 465.544 4.124 50 30 JIEAMO COc1ccc(/C(C)=N/OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000012343334 523365455 /nfs/dbraw/zinc/36/54/55/523365455.db2.gz KINUTZLJNNZLGN-JBASAIQMSA-N 1 1 487.600 4.378 50 30 JIEAMO C[N@@H+](C[C@@H](O)COc1cccc2ccccc21)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000008952323 554835797 /nfs/dbraw/zinc/83/57/97/554835797.db2.gz NZWFCXYFICLASO-DCDPXAEJSA-N 1 1 479.617 4.038 50 30 biogenic JIEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)c3cccc(OCc4cn5ccccc5n4)c3)CC2)cc1 ZINC000023753743 556087636 /nfs/dbraw/zinc/08/76/36/556087636.db2.gz OXBAOSPLMDFLTB-UHFFFAOYSA-N 1 1 465.557 4.133 50 30 JIEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)c3cccc(OCc4cn5ccccc5n4)c3)CC2)cc1 ZINC000023753743 556087639 /nfs/dbraw/zinc/08/76/39/556087639.db2.gz OXBAOSPLMDFLTB-UHFFFAOYSA-N 1 1 465.557 4.133 50 30 JIEAMO C[C@@H]1CCC[N@H+](CN2c3ccccc3/C(=N/c3ccc(I)cc3)C2=O)C1 ZINC000100152918 569754135 /nfs/dbraw/zinc/75/41/35/569754135.db2.gz QATWVAXKVMWTDH-LYLVPTPKSA-N 1 1 459.331 4.448 50 30 JIEAMO C[C@@H]1CCC[N@@H+](CN2c3ccccc3/C(=N/c3ccc(I)cc3)C2=O)C1 ZINC000100152918 569754137 /nfs/dbraw/zinc/75/41/37/569754137.db2.gz QATWVAXKVMWTDH-LYLVPTPKSA-N 1 1 459.331 4.448 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316435 569762998 /nfs/dbraw/zinc/76/29/98/569762998.db2.gz XMTZGWKRVGWDDV-HSZRJFAPSA-N 1 1 477.605 4.458 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346569 569770085 /nfs/dbraw/zinc/77/00/85/569770085.db2.gz XYEPVYASWLBPFP-QFIPXVFZSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346569 569770086 /nfs/dbraw/zinc/77/00/86/569770086.db2.gz XYEPVYASWLBPFP-QFIPXVFZSA-N 1 1 487.547 4.263 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)[C@H](C)CC ZINC000105003175 569849173 /nfs/dbraw/zinc/84/91/73/569849173.db2.gz VVAKLWUEPGMVDB-FYYLOGMGSA-N 1 1 477.605 4.499 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000230111102 570044982 /nfs/dbraw/zinc/04/49/82/570044982.db2.gz HGBNFYNDSCZVID-LLZJGCNPSA-N 1 1 498.689 4.369 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000230111404 570045028 /nfs/dbraw/zinc/04/50/28/570045028.db2.gz RDOOIZWEBHTIDH-RBBKRZOGSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000230111404 570045029 /nfs/dbraw/zinc/04/50/29/570045029.db2.gz RDOOIZWEBHTIDH-RBBKRZOGSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000245329289 570066286 /nfs/dbraw/zinc/06/62/86/570066286.db2.gz SRTBBWJEYAAKDI-NZQKXSOJSA-N 1 1 460.615 4.431 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036303942 518298154 /nfs/dbraw/zinc/29/81/54/518298154.db2.gz UPMZJXSCCUHMFV-QHCPKHFHSA-N 1 1 463.578 4.204 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(C)C ZINC000036307405 518299571 /nfs/dbraw/zinc/29/95/71/518299571.db2.gz XCKCANSGXRVSAD-QHCPKHFHSA-N 1 1 465.569 4.487 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036302610 518303432 /nfs/dbraw/zinc/30/34/32/518303432.db2.gz KNLJNYMQCCRHTB-QHCPKHFHSA-N 1 1 475.589 4.211 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036302610 518303444 /nfs/dbraw/zinc/30/34/44/518303444.db2.gz KNLJNYMQCCRHTB-QHCPKHFHSA-N 1 1 475.589 4.211 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(C)C ZINC000036306792 518310848 /nfs/dbraw/zinc/31/08/48/518310848.db2.gz OMMRVBONIKXISQ-OAQYLSRUSA-N 1 1 451.542 4.240 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036302613 518311060 /nfs/dbraw/zinc/31/10/60/518311060.db2.gz KNLJNYMQCCRHTB-HSZRJFAPSA-N 1 1 475.589 4.211 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1 ZINC000036302613 518311065 /nfs/dbraw/zinc/31/10/65/518311065.db2.gz KNLJNYMQCCRHTB-HSZRJFAPSA-N 1 1 475.589 4.211 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303134 518992334 /nfs/dbraw/zinc/99/23/34/518992334.db2.gz NFQKZGVXWWDKNX-JOCHJYFZSA-N 1 1 483.584 4.378 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303134 518992341 /nfs/dbraw/zinc/99/23/41/518992341.db2.gz NFQKZGVXWWDKNX-JOCHJYFZSA-N 1 1 483.584 4.378 50 30 JIEAMO CCS(=O)(=O)N1CCc2cc(C3=CSC(=C4C=CC(=NC(=O)c5ccco5)C=C4)[NH2+]3)ccc21 ZINC000008943770 521668357 /nfs/dbraw/zinc/66/83/57/521668357.db2.gz BNMXZXDZIHXVJY-UHFFFAOYSA-N 1 1 479.583 4.246 50 30 JIEAMO N#Cc1ccc(C[N@H+]2CCCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CC2)cc1 ZINC000029093634 556346526 /nfs/dbraw/zinc/34/65/26/556346526.db2.gz GKQLSWWOLXYRST-JOCHJYFZSA-N 1 1 499.442 4.452 50 30 JIEAMO N#Cc1ccc(C[N@@H+]2CCCN(C(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)CC2)cc1 ZINC000029093634 556346528 /nfs/dbraw/zinc/34/65/28/556346528.db2.gz GKQLSWWOLXYRST-JOCHJYFZSA-N 1 1 499.442 4.452 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036346206 569769377 /nfs/dbraw/zinc/76/93/77/569769377.db2.gz YKJGKTAPFRJXFF-AHKZPQOWSA-N 1 1 489.616 4.273 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036346206 569769378 /nfs/dbraw/zinc/76/93/78/569769378.db2.gz YKJGKTAPFRJXFF-AHKZPQOWSA-N 1 1 489.616 4.273 50 30 JIEAMO CN1c2ccccc2C(C)(C)/C1=C\C(=O)C[NH+]1CCC(C(=O)NCCc2ccccc2F)CC1 ZINC000104245329 569844012 /nfs/dbraw/zinc/84/40/12/569844012.db2.gz FULYHNIOGSXRDM-NLRVBDNBSA-N 1 1 463.597 4.077 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000169680166 569870220 /nfs/dbraw/zinc/87/02/20/569870220.db2.gz CUVYXXPUNYXBEC-URXFXBBRSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000169680166 569870221 /nfs/dbraw/zinc/87/02/21/569870221.db2.gz CUVYXXPUNYXBEC-URXFXBBRSA-N 1 1 454.636 4.376 50 30 JIEAMO O=C1c2ccc([O-])c(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)c2O/C1=C\c1ccccc1Cl ZINC000217538568 569880266 /nfs/dbraw/zinc/88/02/66/569880266.db2.gz ZLUUGTUWQJNOGK-GALHACMUSA-N 1 1 474.944 4.443 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C[C@H]1CCCO1 ZINC000245327536 570065283 /nfs/dbraw/zinc/06/52/83/570065283.db2.gz KADZKPBQMUMBNS-GMKZXUHWSA-N 1 1 469.626 4.265 50 30 JIEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCc5cc(OC)c(OC)cc5[C@H]4CCO)[C@H]3C[C@@H]12 ZINC000252694789 570094909 /nfs/dbraw/zinc/09/49/09/570094909.db2.gz QAVKKTGTMMWWSF-LAOJUJNJSA-N 1 1 469.622 4.300 50 30 JIEAMO C=CCNc1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000004214772 194384827 /nfs/dbraw/zinc/38/48/27/194384827.db2.gz OBDOVFRMEYHSQB-UHFFFAOYSA-N 1 1 477.563 4.257 50 30 world JIEAMO COCc1nccc([C@@H]2CCC[N@@H+](CCC(=O)Nc3sc4c(c3C#N)CCCCC4)C2)n1 ZINC000058174846 195371892 /nfs/dbraw/zinc/37/18/92/195371892.db2.gz KIABQCCNKUEZKI-QGZVFWFLSA-N 1 1 453.612 4.033 50 30 JIEAMO Cc1cc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OC(C)C ZINC000102377694 130124858 /nfs/dbraw/zinc/12/48/58/130124858.db2.gz AWIILUCEAGYMKP-NPJIAGGLSA-N 1 1 496.579 4.065 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304199 518296131 /nfs/dbraw/zinc/29/61/31/518296131.db2.gz JWNBRKDDWVCOGA-QFIPXVFZSA-N 1 1 469.532 4.474 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@H]1CCCO1 ZINC000036306534 518300280 /nfs/dbraw/zinc/30/02/80/518300280.db2.gz OZJCFUSLMHSVAF-AZGAKELHSA-N 1 1 489.616 4.180 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036302656 518302591 /nfs/dbraw/zinc/30/25/91/518302591.db2.gz DETJOZVGEPKMQI-DEOSSOPVSA-N 1 1 489.616 4.458 50 30 JIEAMO C=C(C)COc1cc2oc(=O)c(CC(=O)N3CC[NH+](CCc4ccncc4)CC3)c(C)c2cc1Cl ZINC000020622863 518610660 /nfs/dbraw/zinc/61/06/60/518610660.db2.gz VSJDRCUYZBHFHA-UHFFFAOYSA-N 1 1 496.007 4.034 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000036309179 518712160 /nfs/dbraw/zinc/71/21/60/518712160.db2.gz CUVYXXPUNYXBEC-ZJSXRUAMSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000036309179 518712170 /nfs/dbraw/zinc/71/21/70/518712170.db2.gz CUVYXXPUNYXBEC-ZJSXRUAMSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036309360 518712496 /nfs/dbraw/zinc/71/24/96/518712496.db2.gz RDOOIZWEBHTIDH-IRLDBZIGSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036309360 518712503 /nfs/dbraw/zinc/71/25/03/518712503.db2.gz RDOOIZWEBHTIDH-IRLDBZIGSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036309338 518722520 /nfs/dbraw/zinc/72/25/20/518722520.db2.gz XLKUXNFBRRZDCC-UNMCSNQZSA-N 1 1 472.651 4.301 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1)Cc1ccccc1 ZINC000036155298 518723855 /nfs/dbraw/zinc/72/38/55/518723855.db2.gz PCLATKAGWKNKOD-NRFANRHFSA-N 1 1 467.566 4.134 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036306213 518986676 /nfs/dbraw/zinc/98/66/76/518986676.db2.gz NIMRXYZTHMGLMU-QFIPXVFZSA-N 1 1 463.578 4.416 50 30 JIEAMO COc1cc(/C=C/c2nc(C#N)c(N3CC[NH+](Cc4ccccc4)CC3)o2)cc(OC)c1OC ZINC000016768464 521943617 /nfs/dbraw/zinc/94/36/17/521943617.db2.gz FPNZMQBIAKDMNM-MDZDMXLPSA-N 1 1 460.534 4.065 50 30 JIEAMO COc1ccccc1[C@H]1c2c(=O)[nH]c(SCC[NH+](C)C)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000020134453 555659116 /nfs/dbraw/zinc/65/91/16/555659116.db2.gz TTZHBLXYVBJWNV-GOSISDBHSA-N 1 1 454.596 4.045 50 30 JIEAMO CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)c1 ZINC000022906523 555965226 /nfs/dbraw/zinc/96/52/26/555965226.db2.gz BNSVCKMDUZKXEC-UHFFFAOYSA-N 1 1 465.600 4.224 50 30 JIEAMO CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)c1 ZINC000022906523 555965228 /nfs/dbraw/zinc/96/52/28/555965228.db2.gz BNSVCKMDUZKXEC-UHFFFAOYSA-N 1 1 465.600 4.224 50 30 JIEAMO O=C(Nc1ccc(Cl)cc1)N1CC[NH+](C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1 ZINC000023118707 556012226 /nfs/dbraw/zinc/01/22/26/556012226.db2.gz IITJTBNBTDLZFL-OAQYLSRUSA-N 1 1 490.991 4.300 50 30 JIEAMO CCOc1ccc(C[N@H+](CC)CC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)cc1OC ZINC000013006950 556198425 /nfs/dbraw/zinc/19/84/25/556198425.db2.gz BEEKSDKXYVZCKO-OAQYLSRUSA-N 1 1 468.598 4.024 50 30 JIEAMO CCOc1ccc(C[N@@H+](CC)CC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)cc1OC ZINC000013006950 556198426 /nfs/dbraw/zinc/19/84/26/556198426.db2.gz BEEKSDKXYVZCKO-OAQYLSRUSA-N 1 1 468.598 4.024 50 30 JIEAMO C=C(N[NH+]=C1NC(C)(C)Cc2ccccc21)C(=NNC1=NC(C)(C)Cc2ccccc21)C(=O)OCC ZINC000100206606 569755299 /nfs/dbraw/zinc/75/52/99/569755299.db2.gz KDLODNJSXHBGKJ-OURBAXCBSA-N 1 1 486.620 4.024 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000036316156 569762073 /nfs/dbraw/zinc/76/20/73/569762073.db2.gz ASDJVEPCHYCASL-NRFANRHFSA-N 1 1 469.532 4.380 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036316434 569763016 /nfs/dbraw/zinc/76/30/16/569763016.db2.gz XMTZGWKRVGWDDV-QHCPKHFHSA-N 1 1 477.605 4.458 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036346102 569769017 /nfs/dbraw/zinc/76/90/17/569769017.db2.gz GBTTYZGENUIGQZ-HSZRJFAPSA-N 1 1 463.553 4.335 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036346409 569769692 /nfs/dbraw/zinc/76/96/92/569769692.db2.gz UNXTXJZCXMRUFP-AHWVRZQESA-N 1 1 493.579 4.104 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000036346409 569769694 /nfs/dbraw/zinc/76/96/94/569769694.db2.gz UNXTXJZCXMRUFP-AHWVRZQESA-N 1 1 493.579 4.104 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000245329294 570066385 /nfs/dbraw/zinc/06/63/85/570066385.db2.gz STNXOMFMNWPFBI-ISKFKSNPSA-N 1 1 486.678 4.145 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(C)C ZINC000036306790 518300500 /nfs/dbraw/zinc/30/05/00/518300500.db2.gz OMMRVBONIKXISQ-NRFANRHFSA-N 1 1 451.542 4.240 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)[C@H](C)CC ZINC000036306175 518300551 /nfs/dbraw/zinc/30/05/51/518300551.db2.gz CNXMCJQHRYEAOT-GGAORHGYSA-N 1 1 477.605 4.499 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036302409 518304002 /nfs/dbraw/zinc/30/40/02/518304002.db2.gz PRWDORRASRTROA-DEOSSOPVSA-N 1 1 477.605 4.450 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309625 518722768 /nfs/dbraw/zinc/72/27/68/518722768.db2.gz SRTBBWJEYAAKDI-REWPJTCUSA-N 1 1 460.615 4.431 50 30 JIEAMO C[NH+](C)[C@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)cc1)c1cccs1 ZINC000009410126 522069079 /nfs/dbraw/zinc/06/90/79/522069079.db2.gz ODLSAQJUSJKNBU-OXQOHEQNSA-N 1 1 454.573 4.396 50 30 JIEAMO COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H](c2cccs2)[NH+](C)C)ccc1O ZINC000009130564 522919354 /nfs/dbraw/zinc/91/93/54/522919354.db2.gz LFXSXNZTPUBJIV-YCRPNKLZSA-N 1 1 484.599 4.405 50 30 JIEAMO CCOc1ccc(/N=C2/c3ccccc3N(CN3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000095471735 569723603 /nfs/dbraw/zinc/72/36/03/569723603.db2.gz WGPKDDUKJLCCBB-OHYPFYFLSA-N 1 1 454.574 4.328 50 30 JIEAMO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000097984260 569748459 /nfs/dbraw/zinc/74/84/59/569748459.db2.gz CDFAQIZRLYQCEQ-RRUGBERISA-N 1 1 476.339 4.324 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C ZINC000036313076 569760580 /nfs/dbraw/zinc/76/05/80/569760580.db2.gz JIOSROFBRKDSSN-GGAORHGYSA-N 1 1 457.615 4.122 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C ZINC000036316388 569762788 /nfs/dbraw/zinc/76/27/88/569762788.db2.gz APWZOIUBLJAKSE-QHCPKHFHSA-N 1 1 477.605 4.457 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036342064 569765260 /nfs/dbraw/zinc/76/52/60/569765260.db2.gz OUEJOEFBHNOUFC-QHCPKHFHSA-N 1 1 451.542 4.333 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036342108 569765480 /nfs/dbraw/zinc/76/54/80/569765480.db2.gz GVMFAQZACUDFHN-AHWVRZQESA-N 1 1 493.579 4.104 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000036342108 569765481 /nfs/dbraw/zinc/76/54/81/569765481.db2.gz GVMFAQZACUDFHN-AHWVRZQESA-N 1 1 493.579 4.104 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)C[C@@H]1CCCO1 ZINC000105001821 569848866 /nfs/dbraw/zinc/84/88/66/569848866.db2.gz OZJCFUSLMHSVAF-RSXGOPAZSA-N 1 1 489.616 4.180 50 30 JIEAMO C=C(C)C[N@@H+](CC)CC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl ZINC000012734774 195099855 /nfs/dbraw/zinc/09/98/55/195099855.db2.gz SDKMMCVAQHFHBY-UHFFFAOYSA-N 1 1 450.004 4.392 50 30 JIEAMO C=C(C)C[N@H+](CC)CC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl ZINC000012734774 195099857 /nfs/dbraw/zinc/09/98/57/195099857.db2.gz SDKMMCVAQHFHBY-UHFFFAOYSA-N 1 1 450.004 4.392 50 30 JIEAMO COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H](c2cccs2)[NH+](C)C)ccc1O ZINC000102708671 130255335 /nfs/dbraw/zinc/25/53/35/130255335.db2.gz NTXKVLXSTGSPLF-UGUUBBIDSA-N 1 1 484.599 4.248 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036309243 518296096 /nfs/dbraw/zinc/29/60/96/518296096.db2.gz LZFMQMXUAYNKPQ-OZXSUGGESA-N 1 1 498.689 4.099 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1 ZINC000036309244 518309228 /nfs/dbraw/zinc/30/92/28/518309228.db2.gz LZFMQMXUAYNKPQ-BVAGGSTKSA-N 1 1 498.689 4.099 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309593 518713874 /nfs/dbraw/zinc/71/38/74/518713874.db2.gz BBLPRBFJJIQNHP-QPPBQGQZSA-N 1 1 490.641 4.058 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000036309305 518714346 /nfs/dbraw/zinc/71/43/46/518714346.db2.gz LRLHTEWKDIRVOX-YKSBVNFPSA-N 1 1 472.651 4.301 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036309337 518714362 /nfs/dbraw/zinc/71/43/62/518714362.db2.gz XLKUXNFBRRZDCC-IRLDBZIGSA-N 1 1 472.651 4.301 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COCC(C)C ZINC000036309010 518750035 /nfs/dbraw/zinc/75/00/35/518750035.db2.gz VPSBNOAQPUNUMD-DHLKQENFSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COCC(C)C ZINC000036309010 518750043 /nfs/dbraw/zinc/75/00/43/518750043.db2.gz VPSBNOAQPUNUMD-DHLKQENFSA-N 1 1 486.678 4.083 50 30 JIEAMO CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CC[NH+](Cc3c(F)cccc3Cl)CC2)C1=O ZINC000012156844 519342807 /nfs/dbraw/zinc/34/28/07/519342807.db2.gz UJHOTCDMLWKNOH-AREMUKBSSA-N 1 1 485.962 4.387 50 30 JIEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000022802062 519778465 /nfs/dbraw/zinc/77/84/65/519778465.db2.gz AOWBHZJUIRFFFH-SANMLTNESA-N 1 1 491.632 4.081 50 30 JIEAMO CCC[N@@H+]1CCc2c(sc3ncn4nc(CO/N=C(/C)c5ccc(OC)c(OC)c5)nc4c23)C1 ZINC000020440322 519863951 /nfs/dbraw/zinc/86/39/51/519863951.db2.gz LKDDRNUANLAWLP-MBTHVWNTSA-N 1 1 480.594 4.065 50 30 JIEAMO CCC[N@H+]1CCc2c(sc3ncn4nc(CO/N=C(/C)c5ccc(OC)c(OC)c5)nc4c23)C1 ZINC000020440322 519863954 /nfs/dbraw/zinc/86/39/54/519863954.db2.gz LKDDRNUANLAWLP-MBTHVWNTSA-N 1 1 480.594 4.065 50 30 JIEAMO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000009778642 555497641 /nfs/dbraw/zinc/49/76/41/555497641.db2.gz YHZIKYVZAVHMFY-SFHVURJKSA-N 1 1 452.624 4.184 50 30 JIEAMO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000009778642 555497643 /nfs/dbraw/zinc/49/76/43/555497643.db2.gz YHZIKYVZAVHMFY-SFHVURJKSA-N 1 1 452.624 4.184 50 30 JIEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c(O)c1 ZINC000020309675 555767315 /nfs/dbraw/zinc/76/73/15/555767315.db2.gz FVQSFLMBJSNVII-HXUWFJFHSA-N 1 1 479.360 4.238 50 30 JIEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c(O)c1 ZINC000020309677 555767403 /nfs/dbraw/zinc/76/74/03/555767403.db2.gz FVQSFLMBJSNVII-FQEVSTJZSA-N 1 1 479.360 4.238 50 30 JIEAMO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccc(C)cc1 ZINC000020310269 555768442 /nfs/dbraw/zinc/76/84/42/555768442.db2.gz FJFALBHXWOBTAU-HSZRJFAPSA-N 1 1 452.551 4.019 50 30 JIEAMO C=CCn1c(SCC(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)nc2sc(C)c(C)c2c1=O ZINC000012788678 556112939 /nfs/dbraw/zinc/11/29/39/556112939.db2.gz MYSFGEBFXDLFNA-SFHVURJKSA-N 1 1 482.675 4.258 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C ZINC000169680375 569870525 /nfs/dbraw/zinc/87/05/25/569870525.db2.gz IRRVRSZUPDNADZ-NFBKMPQASA-N 1 1 490.641 4.056 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C ZINC000169680375 569870526 /nfs/dbraw/zinc/87/05/26/569870526.db2.gz IRRVRSZUPDNADZ-NFBKMPQASA-N 1 1 490.641 4.056 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000230110877 570044990 /nfs/dbraw/zinc/04/49/90/570044990.db2.gz LBUXCJLKJGVREF-GBXCKJPGSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000230110877 570044991 /nfs/dbraw/zinc/04/49/91/570044991.db2.gz LBUXCJLKJGVREF-GBXCKJPGSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(C)C ZINC000245326045 570064520 /nfs/dbraw/zinc/06/45/20/570064520.db2.gz CVNQYCLABCKLRO-NFBKMPQASA-N 1 1 493.069 4.180 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036304566 518298692 /nfs/dbraw/zinc/29/86/92/518298692.db2.gz MXCOVRXCHGFTGZ-QHCPKHFHSA-N 1 1 463.578 4.204 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036307347 518301087 /nfs/dbraw/zinc/30/10/87/518301087.db2.gz DNNXOQHSFWERIJ-QHCPKHFHSA-N 1 1 463.553 4.241 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)C(C)C ZINC000036307071 518301301 /nfs/dbraw/zinc/30/13/01/518301301.db2.gz QLMRWHGDVHEXGX-QFIPXVFZSA-N 1 1 451.542 4.240 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](CCC(C)C)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1 ZINC000036207949 518307337 /nfs/dbraw/zinc/30/73/37/518307337.db2.gz JOLGGYANKLINHS-LJQANCHMSA-N 1 1 474.026 4.164 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC(C)C)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1 ZINC000036207949 518307343 /nfs/dbraw/zinc/30/73/43/518307343.db2.gz JOLGGYANKLINHS-LJQANCHMSA-N 1 1 474.026 4.164 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C ZINC000036305715 518310725 /nfs/dbraw/zinc/31/07/25/518310725.db2.gz PVBBKWXRICHUSI-HSZRJFAPSA-N 1 1 477.605 4.357 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036309084 518714141 /nfs/dbraw/zinc/71/41/41/518714141.db2.gz GOELTSKLAFHWFG-QPPBQGQZSA-N 1 1 454.636 4.292 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036310164 518722880 /nfs/dbraw/zinc/72/28/80/518722880.db2.gz YZQWEOZOANQMAQ-URXFXBBRSA-N 1 1 490.641 4.058 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)COC(C)(C)C ZINC000036309183 518752140 /nfs/dbraw/zinc/75/21/40/518752140.db2.gz HHYQORVNNRGUNF-XUZZJYLKSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)COC(C)(C)C ZINC000036309183 518752145 /nfs/dbraw/zinc/75/21/45/518752145.db2.gz HHYQORVNNRGUNF-XUZZJYLKSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1 ZINC000036306332 518983647 /nfs/dbraw/zinc/98/36/47/518983647.db2.gz OTZGQQDZOIXZQW-QHCPKHFHSA-N 1 1 465.594 4.200 50 30 JIEAMO CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CC[NH+](Cc3c(F)cccc3Cl)CC2)C1=O ZINC000012156838 519340965 /nfs/dbraw/zinc/34/09/65/519340965.db2.gz UJHOTCDMLWKNOH-SANMLTNESA-N 1 1 485.962 4.387 50 30 JIEAMO COc1ccc(/C(C)=N\OCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000012379014 523364574 /nfs/dbraw/zinc/36/45/74/523364574.db2.gz KINUTZLJNNZLGN-SWKFRHMKSA-N 1 1 487.600 4.378 50 30 JIEAMO COc1cc2c(cc1OC)[C@H](C)[N@@H+](C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@H]13)CC2 ZINC000012659250 556100074 /nfs/dbraw/zinc/10/00/74/556100074.db2.gz UCSAOIGRLWQSRE-FIUUUHTBSA-N 1 1 455.595 4.150 50 30 biogenic JIEAMO C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CC[NH+]([C@@H](C)c2ccccc2)CC1 ZINC000032385781 556434897 /nfs/dbraw/zinc/43/48/97/556434897.db2.gz IMMNPDXHMZVUAF-QFIPXVFZSA-N 1 1 491.661 4.349 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346072 569768729 /nfs/dbraw/zinc/76/87/29/569768729.db2.gz UKQUSIVUWKJNNB-JOCHJYFZSA-N 1 1 451.542 4.335 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1 ZINC000036346101 569769029 /nfs/dbraw/zinc/76/90/29/569769029.db2.gz GBTTYZGENUIGQZ-QHCPKHFHSA-N 1 1 463.553 4.335 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000036346410 569769782 /nfs/dbraw/zinc/76/97/82/569769782.db2.gz UNXTXJZCXMRUFP-AZGAKELHSA-N 1 1 493.579 4.104 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000036346410 569769783 /nfs/dbraw/zinc/76/97/83/569769783.db2.gz UNXTXJZCXMRUFP-AZGAKELHSA-N 1 1 493.579 4.104 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346570 569770145 /nfs/dbraw/zinc/77/01/45/569770145.db2.gz XYEPVYASWLBPFP-JOCHJYFZSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F ZINC000036346570 569770146 /nfs/dbraw/zinc/77/01/46/569770146.db2.gz XYEPVYASWLBPFP-JOCHJYFZSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346625 569770315 /nfs/dbraw/zinc/77/03/15/569770315.db2.gz BQPHFDFXUUMMLA-QHCPKHFHSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346625 569770316 /nfs/dbraw/zinc/77/03/16/569770316.db2.gz BQPHFDFXUUMMLA-QHCPKHFHSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1 ZINC000169680328 569870312 /nfs/dbraw/zinc/87/03/12/569870312.db2.gz LYMJNRPXEXDWER-RDPSFJRHSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1 ZINC000169680328 569870313 /nfs/dbraw/zinc/87/03/13/569870313.db2.gz LYMJNRPXEXDWER-RDPSFJRHSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000245279129 570061335 /nfs/dbraw/zinc/06/13/35/570061335.db2.gz DRFBBWAGVGCLOR-WIOPSUGQSA-N 1 1 486.678 4.227 50 30 JIEAMO C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(Cl)cc3)ccc2O1 ZINC000102545178 130200397 /nfs/dbraw/zinc/20/03/97/130200397.db2.gz DHBBHPLEWKDTFH-KZVIGXRYSA-N 1 1 477.948 4.372 50 30 JIEAMO Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102655305 130233513 /nfs/dbraw/zinc/23/35/13/130233513.db2.gz ZDHUGFUZDDLUKS-QHGVZKGJSA-N 1 1 457.530 4.027 50 30 JIEAMO C[NH+](C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)cc1)c1cccs1 ZINC000102696878 130243271 /nfs/dbraw/zinc/24/32/71/130243271.db2.gz VSLFXYOABMMVER-DRIIDJKOSA-N 1 1 454.573 4.240 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C(C)C ZINC000036306134 518311220 /nfs/dbraw/zinc/31/12/20/518311220.db2.gz XDNJNXCWGNZKJV-JOCHJYFZSA-N 1 1 463.578 4.109 50 30 JIEAMO C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@@H]34)c(=O)oc2c1 ZINC000043746889 518617239 /nfs/dbraw/zinc/61/72/39/518617239.db2.gz UIIWXOVXQAFVKG-RDPSFJRHSA-N 1 1 452.595 4.370 50 30 JIEAMO C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)c(=O)oc2c1 ZINC000012296454 518617942 /nfs/dbraw/zinc/61/79/42/518617942.db2.gz UIIWXOVXQAFVKG-GBXCKJPGSA-N 1 1 452.595 4.370 50 30 biogenic JIEAMO C=CCN(C(=O)C1CC[NH+](Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1)c1ccccc1 ZINC000015726368 518730964 /nfs/dbraw/zinc/73/09/64/518730964.db2.gz RAURLPDNFNBLSI-UHFFFAOYSA-N 1 1 462.550 4.185 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COC(C)(C)C ZINC000036309024 518751252 /nfs/dbraw/zinc/75/12/52/518751252.db2.gz LZPCPJKPDQXXKE-URXFXBBRSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COC(C)(C)C ZINC000036309024 518751257 /nfs/dbraw/zinc/75/12/57/518751257.db2.gz LZPCPJKPDQXXKE-URXFXBBRSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304046 518991802 /nfs/dbraw/zinc/99/18/02/518991802.db2.gz OISWWNNQRZAAKM-JOCHJYFZSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304046 518991808 /nfs/dbraw/zinc/99/18/08/518991808.db2.gz OISWWNNQRZAAKM-JOCHJYFZSA-N 1 1 487.547 4.263 50 30 JIEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](Cc4ccc(OC)c(OC)c4)C[C@@H](C)O)[C@H]3C[C@H]12 ZINC000008790344 554683608 /nfs/dbraw/zinc/68/36/08/554683608.db2.gz VTQVYQCKURGPRZ-NILXTZBJSA-N 1 1 457.611 4.201 50 30 biogenic JIEAMO Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)c2)c1 ZINC000009378649 555140335 /nfs/dbraw/zinc/14/03/35/555140335.db2.gz SMIXZGANIPCUTB-UHFFFAOYSA-N 1 1 488.613 4.016 50 30 JIEAMO Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)c2)c1 ZINC000009378649 555140338 /nfs/dbraw/zinc/14/03/38/555140338.db2.gz SMIXZGANIPCUTB-UHFFFAOYSA-N 1 1 488.613 4.016 50 30 JIEAMO COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCC[NH+](C)C)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000020134456 555659065 /nfs/dbraw/zinc/65/90/65/555659065.db2.gz TTZHBLXYVBJWNV-SFHVURJKSA-N 1 1 454.596 4.045 50 30 JIEAMO C=CCn1c(SCC(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)nnc1-c1ccoc1C ZINC000027425193 556278399 /nfs/dbraw/zinc/27/83/99/556278399.db2.gz ZNJQOIXWTMBWAH-SFHVURJKSA-N 1 1 451.596 4.030 50 30 JIEAMO C[N@@H+](C[C@H](O)COc1cccc2ccccc21)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000035363821 569682545 /nfs/dbraw/zinc/68/25/45/569682545.db2.gz NZWFCXYFICLASO-CGMMWWGQSA-N 1 1 479.617 4.038 50 30 biogenic JIEAMO C[NH+](C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)cc1)c1cccs1 ZINC000096797735 569743170 /nfs/dbraw/zinc/74/31/70/569743170.db2.gz ODLSAQJUSJKNBU-JXFKEZNVSA-N 1 1 454.573 4.396 50 30 JIEAMO C[N@@H+](C[C@@H](O)COc1cccc2ccccc21)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000105376018 569852967 /nfs/dbraw/zinc/85/29/67/569852967.db2.gz NZWFCXYFICLASO-KBWOMFKXSA-N 1 1 479.617 4.038 50 30 biogenic JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)CC1CC1 ZINC000245325605 570064241 /nfs/dbraw/zinc/06/42/41/570064241.db2.gz BHQICWLBKGLYLL-XUZZJYLKSA-N 1 1 472.626 4.431 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000245330641 570067006 /nfs/dbraw/zinc/06/70/06/570067006.db2.gz ZWZBTBGRLWSRPY-RCZVLFRGSA-N 1 1 486.678 4.262 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1 ZINC000247824398 570069680 /nfs/dbraw/zinc/06/96/80/570069680.db2.gz FDNDWSMSZNTYEP-NZQKXSOJSA-N 1 1 493.069 4.182 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1 ZINC000247824398 570069681 /nfs/dbraw/zinc/06/96/81/570069681.db2.gz FDNDWSMSZNTYEP-NZQKXSOJSA-N 1 1 493.069 4.182 50 30 JIEAMO CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(CC#Cc2ccccc2)CCO3)C1 ZINC000299756335 570174250 /nfs/dbraw/zinc/17/42/50/570174250.db2.gz HCMNABZNRYGVLK-SANMLTNESA-N 1 1 459.634 4.013 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](CCC(C)C)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1 ZINC000036207976 518296217 /nfs/dbraw/zinc/29/62/17/518296217.db2.gz TXGUOUVZDOTGFH-FQEVSTJZSA-N 1 1 467.635 4.127 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC(C)C)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1 ZINC000036207976 518296223 /nfs/dbraw/zinc/29/62/23/518296223.db2.gz TXGUOUVZDOTGFH-FQEVSTJZSA-N 1 1 467.635 4.127 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305568 518298253 /nfs/dbraw/zinc/29/82/53/518298253.db2.gz UXOVTGYDWGZNGT-QFIPXVFZSA-N 1 1 463.578 4.111 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F ZINC000036309191 518712379 /nfs/dbraw/zinc/71/23/79/518712379.db2.gz JHKIPULIKXNCKR-OFNKIYASSA-N 1 1 490.641 4.058 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)CC1CC1 ZINC000036309349 518712822 /nfs/dbraw/zinc/71/28/22/518712822.db2.gz SESUEAZCWRMOHQ-FYYLOGMGSA-N 1 1 484.662 4.301 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000036309016 518714295 /nfs/dbraw/zinc/71/42/95/518714295.db2.gz SPVFFABQVMYBBP-ZJSXRUAMSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000036309016 518714300 /nfs/dbraw/zinc/71/43/00/518714300.db2.gz SPVFFABQVMYBBP-ZJSXRUAMSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036303215 518985734 /nfs/dbraw/zinc/98/57/34/518985734.db2.gz OFRLMIHIBNUHSU-QHCPKHFHSA-N 1 1 483.584 4.378 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036303215 518985738 /nfs/dbraw/zinc/98/57/38/518985738.db2.gz OFRLMIHIBNUHSU-QHCPKHFHSA-N 1 1 483.584 4.378 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304043 518987349 /nfs/dbraw/zinc/98/73/49/518987349.db2.gz OISWWNNQRZAAKM-QFIPXVFZSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304043 518987353 /nfs/dbraw/zinc/98/73/53/518987353.db2.gz OISWWNNQRZAAKM-QFIPXVFZSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036306216 518994483 /nfs/dbraw/zinc/99/44/83/518994483.db2.gz NIMRXYZTHMGLMU-JOCHJYFZSA-N 1 1 463.578 4.416 50 30 JIEAMO CCc1ccc(OCC(=O)ONC(=[NH2+])c2ccc(Br)cc2)c(Br)c1 ZINC000009601521 524005799 /nfs/dbraw/zinc/00/57/99/524005799.db2.gz QLBJCJZLBSWUOD-UHFFFAOYSA-N 1 1 456.134 4.017 50 30 JIEAMO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)NCCN3CCc4ccccc4C3)cc12 ZINC000015961505 525077041 /nfs/dbraw/zinc/07/70/41/525077041.db2.gz GUZKIHXGJQNCND-UHFFFAOYSA-N 1 1 474.678 4.051 50 30 JIEAMO O=C1C(=NNc2ccccc2F)c2ccccc2N1CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022828746 526947412 /nfs/dbraw/zinc/94/74/12/526947412.db2.gz WRDYUQLBDGRXTO-NMJUNFTGSA-N 1 1 469.564 4.277 50 30 JIEAMO Cn1c(SCc2cccc(C(=[NH2+])NOC(=O)c3ccc(Cl)cc3)c2)nnc1C(F)(F)F ZINC000008637213 527086551 /nfs/dbraw/zinc/08/65/51/527086551.db2.gz BMHSALXAHKMLCM-UHFFFAOYSA-N 1 1 469.876 4.257 50 30 JIEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCc5cc(OC)c(OC)cc5[C@@H]4CCO)[C@H]3C[C@H]12 ZINC000008790366 554683585 /nfs/dbraw/zinc/68/35/85/554683585.db2.gz QAVKKTGTMMWWSF-QWANNYQPSA-N 1 1 469.622 4.300 50 30 biogenic JIEAMO C[N@@H+](C[C@H](O)COc1cccc2ccccc21)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000008952322 554835764 /nfs/dbraw/zinc/83/57/64/554835764.db2.gz NZWFCXYFICLASO-DFVBPPAESA-N 1 1 479.617 4.038 50 30 biogenic JIEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](CCCO)Cc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12 ZINC000012864154 556120008 /nfs/dbraw/zinc/12/00/08/556120008.db2.gz JLMUUZKBHLQEIY-OIBNQHEGSA-N 1 1 457.611 4.202 50 30 biogenic JIEAMO COc1ccc(NC(=O)CSc2nc3c(c(-c4ccsc4)c2C#N)C[N@@H+](C)CC3)cc1 ZINC000033528912 569627455 /nfs/dbraw/zinc/62/74/55/569627455.db2.gz GKYUUJHMXHYLML-UHFFFAOYSA-N 1 1 450.589 4.409 50 30 JIEAMO Cc1ccc(/C=C\C2=Cc3c(C#N)c(NC(=O)CN4CC[NH+](C)CC4)sc3C(C)(C)C2)o1 ZINC000096775112 569742943 /nfs/dbraw/zinc/74/29/43/569742943.db2.gz WZTKGQOIJYWDOC-VURMDHGXSA-N 1 1 450.608 4.485 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccccc1F)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104985328 569848696 /nfs/dbraw/zinc/84/86/96/569848696.db2.gz CGLWOKPDZXVMIZ-RBUKOAKNSA-N 1 1 465.352 4.138 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccccc1F)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000104985328 569848697 /nfs/dbraw/zinc/84/86/97/569848697.db2.gz CGLWOKPDZXVMIZ-RBUKOAKNSA-N 1 1 465.352 4.138 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000105004884 569850022 /nfs/dbraw/zinc/85/00/22/569850022.db2.gz LRLHTEWKDIRVOX-HYBUGGRVSA-N 1 1 472.651 4.301 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@@H](O)COC(C)(C)C ZINC000169680169 569870204 /nfs/dbraw/zinc/87/02/04/569870204.db2.gz HHYQORVNNRGUNF-QPPBQGQZSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@@H](O)COC(C)(C)C ZINC000169680169 569870205 /nfs/dbraw/zinc/87/02/05/569870205.db2.gz HHYQORVNNRGUNF-QPPBQGQZSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000245279536 570061578 /nfs/dbraw/zinc/06/15/78/570061578.db2.gz HGBNFYNDSCZVID-GGBSJPMNSA-N 1 1 498.689 4.369 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(C)C ZINC000245326049 570064458 /nfs/dbraw/zinc/06/44/58/570064458.db2.gz CVNQYCLABCKLRO-NZQKXSOJSA-N 1 1 493.069 4.180 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000245326631 570064916 /nfs/dbraw/zinc/06/49/16/570064916.db2.gz GOELTSKLAFHWFG-ZJSXRUAMSA-N 1 1 454.636 4.292 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307859 518299727 /nfs/dbraw/zinc/29/97/27/518299727.db2.gz VYVKALXONFLHQZ-QHCPKHFHSA-N 1 1 495.595 4.386 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036307859 518299729 /nfs/dbraw/zinc/29/97/29/518299729.db2.gz VYVKALXONFLHQZ-QHCPKHFHSA-N 1 1 495.595 4.386 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305666 518301324 /nfs/dbraw/zinc/30/13/24/518301324.db2.gz OFLKBUAGRRACTP-QHCPKHFHSA-N 1 1 475.589 4.111 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036307820 518309753 /nfs/dbraw/zinc/30/97/53/518309753.db2.gz HFWKSULFYIDTNH-HSZRJFAPSA-N 1 1 463.553 4.241 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036302658 518309807 /nfs/dbraw/zinc/30/98/07/518309807.db2.gz DETJOZVGEPKMQI-XMMPIXPASA-N 1 1 489.616 4.458 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307605 518310355 /nfs/dbraw/zinc/31/03/55/518310355.db2.gz JPERHNGOOPZNAY-JOCHJYFZSA-N 1 1 451.542 4.240 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C ZINC000036305980 518310948 /nfs/dbraw/zinc/31/09/48/518310948.db2.gz JBXFGUVFQFCCRF-HSZRJFAPSA-N 1 1 477.605 4.357 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000036308961 518713333 /nfs/dbraw/zinc/71/33/33/518713333.db2.gz LBUXCJLKJGVREF-HYBUGGRVSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000036308961 518713343 /nfs/dbraw/zinc/71/33/43/518713343.db2.gz LBUXCJLKJGVREF-HYBUGGRVSA-N 1 1 470.635 4.077 50 30 JIEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000022802035 519778516 /nfs/dbraw/zinc/77/85/16/519778516.db2.gz AOWBHZJUIRFFFH-AREMUKBSSA-N 1 1 491.632 4.081 50 30 JIEAMO N#Cc1c2c(sc1NC(=O)CC[NH+]1CCN(Cc3nc(-c4ccsc4)no3)CC1)CCCCC2 ZINC000022799678 526532888 /nfs/dbraw/zinc/53/28/88/526532888.db2.gz ZWVHRRHPBUPCGY-UHFFFAOYSA-N 1 1 496.662 4.147 50 30 JIEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](CCCO)Cc4ccc(OC)c(OC)c4)[C@H]3C[C@@H]12 ZINC000008918150 554814212 /nfs/dbraw/zinc/81/42/12/554814212.db2.gz JLMUUZKBHLQEIY-UNLCZIQNSA-N 1 1 457.611 4.202 50 30 biogenic JIEAMO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000009778638 555497634 /nfs/dbraw/zinc/49/76/34/555497634.db2.gz YHZIKYVZAVHMFY-GOSISDBHSA-N 1 1 452.624 4.184 50 30 JIEAMO C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+](C)Cc1ccc(N2CCOCC2)cc1 ZINC000009778638 555497636 /nfs/dbraw/zinc/49/76/36/555497636.db2.gz YHZIKYVZAVHMFY-GOSISDBHSA-N 1 1 452.624 4.184 50 30 JIEAMO CCOc1ccc(C[N@H+](CC)CC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)cc1OC ZINC000013006948 556198495 /nfs/dbraw/zinc/19/84/95/556198495.db2.gz BEEKSDKXYVZCKO-NRFANRHFSA-N 1 1 468.598 4.024 50 30 JIEAMO CCOc1ccc(C[N@@H+](CC)CC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)cc1OC ZINC000013006948 556198498 /nfs/dbraw/zinc/19/84/98/556198498.db2.gz BEEKSDKXYVZCKO-NRFANRHFSA-N 1 1 468.598 4.024 50 30 JIEAMO C[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000064838297 569637052 /nfs/dbraw/zinc/63/70/52/569637052.db2.gz WJIDJRYBYYABKO-SFHVURJKSA-N 1 1 489.645 4.007 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000036316157 569762024 /nfs/dbraw/zinc/76/20/24/569762024.db2.gz ASDJVEPCHYCASL-OAQYLSRUSA-N 1 1 469.532 4.380 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346390 569769715 /nfs/dbraw/zinc/76/97/15/569769715.db2.gz NBDOWWNGHAFNJW-QHCPKHFHSA-N 1 1 451.542 4.335 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000105003950 569849509 /nfs/dbraw/zinc/84/95/09/569849509.db2.gz BBLPRBFJJIQNHP-ZJSXRUAMSA-N 1 1 490.641 4.058 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C ZINC000169679763 569869928 /nfs/dbraw/zinc/86/99/28/569869928.db2.gz JIOSROFBRKDSSN-JTHBVZDNSA-N 1 1 457.615 4.122 50 30 JIEAMO C[NH+](C)[C@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)cc1)c1cccs1 ZINC000102702951 130248269 /nfs/dbraw/zinc/24/82/69/130248269.db2.gz VSLFXYOABMMVER-IXCJUEIHSA-N 1 1 454.573 4.240 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C(C)C ZINC000036305462 518299186 /nfs/dbraw/zinc/29/91/86/518299186.db2.gz IQCDALDILDGNAC-QFIPXVFZSA-N 1 1 463.578 4.109 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036307817 518300304 /nfs/dbraw/zinc/30/03/04/518300304.db2.gz HFWKSULFYIDTNH-QHCPKHFHSA-N 1 1 463.553 4.241 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1 ZINC000036305571 518308374 /nfs/dbraw/zinc/30/83/74/518308374.db2.gz UXOVTGYDWGZNGT-JOCHJYFZSA-N 1 1 463.578 4.111 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C(C)C ZINC000036302043 518310671 /nfs/dbraw/zinc/31/06/71/518310671.db2.gz DYZJBTRDKJOEME-HSZRJFAPSA-N 1 1 463.578 4.203 50 30 JIEAMO C=C(C)COc1cc2oc(=O)c(CC(=O)N3CC[NH+](CCc4ccccn4)CC3)c(C)c2cc1Cl ZINC000020623573 518611453 /nfs/dbraw/zinc/61/14/53/518611453.db2.gz HXTJVQUBJQBBGP-UHFFFAOYSA-N 1 1 496.007 4.034 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)CC1CC1 ZINC000036310197 518712286 /nfs/dbraw/zinc/71/22/86/518712286.db2.gz BUVWKEDQTSNVEB-QPPBQGQZSA-N 1 1 472.626 4.431 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1 ZINC000036309267 518715732 /nfs/dbraw/zinc/71/57/32/518715732.db2.gz FDNDWSMSZNTYEP-OFNKIYASSA-N 1 1 493.069 4.182 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1 ZINC000036309267 518715737 /nfs/dbraw/zinc/71/57/37/518715737.db2.gz FDNDWSMSZNTYEP-OFNKIYASSA-N 1 1 493.069 4.182 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000036309131 518716193 /nfs/dbraw/zinc/71/61/93/518716193.db2.gz DRFBBWAGVGCLOR-RCZVLFRGSA-N 1 1 486.678 4.227 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C1CC1 ZINC000036305506 518993734 /nfs/dbraw/zinc/99/37/34/518993734.db2.gz ASEKKLBRIMOHMY-JOCHJYFZSA-N 1 1 463.578 4.416 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C1CC1 ZINC000036305860 518994069 /nfs/dbraw/zinc/99/40/69/518994069.db2.gz MONGKRUMZHAESO-JOCHJYFZSA-N 1 1 463.578 4.416 50 30 JIEAMO COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H](c2cccs2)[NH+](C)C)ccc1O ZINC000009130566 522956503 /nfs/dbraw/zinc/95/65/03/522956503.db2.gz LFXSXNZTPUBJIV-VFNWGFHPSA-N 1 1 484.599 4.405 50 30 JIEAMO CN1c2ccccc2C(C)(C)/C1=C/C(=O)C[NH+]1CCC(C(=O)NCCc2ccccc2F)CC1 ZINC000070017625 524033558 /nfs/dbraw/zinc/03/35/58/524033558.db2.gz FULYHNIOGSXRDM-ITYLOYPMSA-N 1 1 463.597 4.077 50 30 JIEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)C)cc2)c(O)c1 ZINC000020309707 555767323 /nfs/dbraw/zinc/76/73/23/555767323.db2.gz OIVKUSDCRQYPLJ-QHCPKHFHSA-N 1 1 452.551 4.054 50 30 JIEAMO CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](C(C)C)C3)cc1 ZINC000011726320 555806290 /nfs/dbraw/zinc/80/62/90/555806290.db2.gz VFKXERNDEQNOMU-UHFFFAOYSA-N 1 1 474.652 4.059 50 30 JIEAMO CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](C(C)C)C3)cc1 ZINC000011726320 555806293 /nfs/dbraw/zinc/80/62/93/555806293.db2.gz VFKXERNDEQNOMU-UHFFFAOYSA-N 1 1 474.652 4.059 50 30 JIEAMO C=CCn1c(SCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)nnc1-c1ccc(Cl)cc1 ZINC000012765051 556109634 /nfs/dbraw/zinc/10/96/34/556109634.db2.gz FSYYQSZKDGQQDP-UHFFFAOYSA-N 1 1 490.073 4.028 50 30 JIEAMO Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(N3CCN(c4cc(C#N)ccn4)CC3)c2c1C ZINC000012926957 556145169 /nfs/dbraw/zinc/14/51/69/556145169.db2.gz QLUXKNSIWILRFH-UHFFFAOYSA-N 1 1 461.639 4.133 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1 ZINC000036346437 569769655 /nfs/dbraw/zinc/76/96/55/569769655.db2.gz LVMHDYFSCZWFBH-DEOSSOPVSA-N 1 1 463.553 4.335 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346626 569770394 /nfs/dbraw/zinc/77/03/94/569770394.db2.gz BQPHFDFXUUMMLA-HSZRJFAPSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346626 569770396 /nfs/dbraw/zinc/77/03/96/569770396.db2.gz BQPHFDFXUUMMLA-HSZRJFAPSA-N 1 1 487.547 4.263 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1 ZINC000105003964 569849389 /nfs/dbraw/zinc/84/93/89/569849389.db2.gz SRTBBWJEYAAKDI-NFBKMPQASA-N 1 1 460.615 4.431 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C ZINC000105003927 569849464 /nfs/dbraw/zinc/84/94/64/569849464.db2.gz STNXOMFMNWPFBI-LADGPHEKSA-N 1 1 486.678 4.145 50 30 JIEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4CCc5cc(OC)c(OC)cc5[C@H]4CCO)[C@H]3C[C@H]12 ZINC000217493031 569880163 /nfs/dbraw/zinc/88/01/63/569880163.db2.gz QAVKKTGTMMWWSF-UYGUMBCJSA-N 1 1 469.622 4.300 50 30 biogenic JIEAMO C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC[NH+]([C@H](C)c2ccccc2)CC1 ZINC000012733510 195099583 /nfs/dbraw/zinc/09/95/83/195099583.db2.gz JDAAXFISILDNBG-HXUWFJFHSA-N 1 1 495.624 4.180 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)CC(C)C ZINC000036207589 128298053 /nfs/dbraw/zinc/29/80/53/128298053.db2.gz QGPJTCBVKIUHKH-INIZCTEOSA-N 1 1 462.015 4.327 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)CC(C)C ZINC000036207589 128298056 /nfs/dbraw/zinc/29/80/56/128298056.db2.gz QGPJTCBVKIUHKH-INIZCTEOSA-N 1 1 462.015 4.327 50 30 JIEAMO COc1cc2c(cc1OC)[C@H](C)[N@@H+](C[C@H]1C(=O)O[C@]34[C@@H]5O[C@]5(C)CC[C@H]3[C@H](C)CC[C@@H]14)CC2 ZINC000012866856 195161728 /nfs/dbraw/zinc/16/17/28/195161728.db2.gz CQJFZXWCWINNNN-CCRUQSASSA-N 1 1 455.595 4.148 50 30 biogenic JIEAMO Cc1cc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OC(C)C ZINC000102377691 130124825 /nfs/dbraw/zinc/12/48/25/130124825.db2.gz AWIILUCEAGYMKP-IUKMQXEJSA-N 1 1 496.579 4.065 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC ZINC000036305923 518307650 /nfs/dbraw/zinc/30/76/50/518307650.db2.gz HDUJQGHLDKFUOL-JOCHJYFZSA-N 1 1 463.578 4.111 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)CC(C)C ZINC000036307408 518310986 /nfs/dbraw/zinc/31/09/86/518310986.db2.gz XCKCANSGXRVSAD-HSZRJFAPSA-N 1 1 465.569 4.487 50 30 JIEAMO C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC[NH+](Cc4ccccc4)CC3)c(=O)oc2c1 ZINC000020622150 518614526 /nfs/dbraw/zinc/61/45/26/518614526.db2.gz CPDRKQPUJLHSIA-UHFFFAOYSA-N 1 1 460.574 4.333 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309180 518714003 /nfs/dbraw/zinc/71/40/03/518714003.db2.gz CUVYXXPUNYXBEC-QPPBQGQZSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309180 518714008 /nfs/dbraw/zinc/71/40/08/518714008.db2.gz CUVYXXPUNYXBEC-QPPBQGQZSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)CC1CC1 ZINC000036310195 518721961 /nfs/dbraw/zinc/72/19/61/518721961.db2.gz BUVWKEDQTSNVEB-URXFXBBRSA-N 1 1 472.626 4.431 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303131 518986240 /nfs/dbraw/zinc/98/62/40/518986240.db2.gz NFQKZGVXWWDKNX-QFIPXVFZSA-N 1 1 483.584 4.378 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036303131 518986248 /nfs/dbraw/zinc/98/62/48/518986248.db2.gz NFQKZGVXWWDKNX-QFIPXVFZSA-N 1 1 483.584 4.378 50 30 JIEAMO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@@H]1N2C(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000003182590 554428633 /nfs/dbraw/zinc/42/86/33/554428633.db2.gz CDFAQIZRLYQCEQ-FNFWKMNBSA-N 1 1 476.339 4.324 50 30 JIEAMO Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008898324 554788664 /nfs/dbraw/zinc/78/86/64/554788664.db2.gz SWENVGRTTSFRNL-NRFANRHFSA-N 1 1 487.387 4.480 50 30 JIEAMO COc1cc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc(OC)c1OC ZINC000023153752 556024615 /nfs/dbraw/zinc/02/46/15/556024615.db2.gz GJGOYLMJWPVPKN-UHFFFAOYSA-N 1 1 463.559 4.456 50 30 JIEAMO COc1cc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc(OC)c1OC ZINC000023153752 556024617 /nfs/dbraw/zinc/02/46/17/556024617.db2.gz GJGOYLMJWPVPKN-UHFFFAOYSA-N 1 1 463.559 4.456 50 30 JIEAMO CCOc1cc(C(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)ccc1OCc1ccncc1 ZINC000031894072 556409369 /nfs/dbraw/zinc/40/93/69/556409369.db2.gz VWPVWDAYFPKJPS-UHFFFAOYSA-N 1 1 470.573 4.279 50 30 JIEAMO CCOc1cc(C(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)ccc1OCc1ccncc1 ZINC000031894072 556409371 /nfs/dbraw/zinc/40/93/71/556409371.db2.gz VWPVWDAYFPKJPS-UHFFFAOYSA-N 1 1 470.573 4.279 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342050 569765305 /nfs/dbraw/zinc/76/53/05/569765305.db2.gz UJMFEGRRFCCWSC-QHCPKHFHSA-N 1 1 469.557 4.124 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036342050 569765306 /nfs/dbraw/zinc/76/53/06/569765306.db2.gz UJMFEGRRFCCWSC-QHCPKHFHSA-N 1 1 469.557 4.124 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346004 569768844 /nfs/dbraw/zinc/76/88/44/569768844.db2.gz UNWFUEFFXBQFPD-JOCHJYFZSA-N 1 1 469.557 4.124 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F ZINC000036346004 569768846 /nfs/dbraw/zinc/76/88/46/569768846.db2.gz UNWFUEFFXBQFPD-JOCHJYFZSA-N 1 1 469.557 4.124 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346736 569770570 /nfs/dbraw/zinc/77/05/70/569770570.db2.gz QXHKPFYDLLJRFA-HSZRJFAPSA-N 1 1 467.516 4.226 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1 ZINC000036346736 569770572 /nfs/dbraw/zinc/77/05/72/569770572.db2.gz QXHKPFYDLLJRFA-HSZRJFAPSA-N 1 1 467.516 4.226 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)(C)C ZINC000169680143 569870169 /nfs/dbraw/zinc/87/01/69/569870169.db2.gz LZPCPJKPDQXXKE-QPPBQGQZSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)(C)C ZINC000169680143 569870170 /nfs/dbraw/zinc/87/01/70/569870170.db2.gz LZPCPJKPDQXXKE-QPPBQGQZSA-N 1 1 486.678 4.225 50 30 JIEAMO Cc1ccc2c(c1)[C@@H]1C[N@@H+](C)CC[C@H]1N2C(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000245237027 570057036 /nfs/dbraw/zinc/05/70/36/570057036.db2.gz CDFAQIZRLYQCEQ-SRBZOADZSA-N 1 1 476.339 4.324 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1 ZINC000245330597 570066741 /nfs/dbraw/zinc/06/67/41/570066741.db2.gz YZQWEOZOANQMAQ-XUZZJYLKSA-N 1 1 490.641 4.058 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1)CC1CC1 ZINC000036306612 518310625 /nfs/dbraw/zinc/31/06/25/518310625.db2.gz HFUVXWNRKRCKQN-XMMPIXPASA-N 1 1 459.590 4.411 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309624 518712417 /nfs/dbraw/zinc/71/24/17/518712417.db2.gz SRTBBWJEYAAKDI-OFNKIYASSA-N 1 1 460.615 4.431 50 30 JIEAMO C=CCC[C@@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1 ZINC000036310084 518712522 /nfs/dbraw/zinc/71/25/22/518712522.db2.gz LYMJNRPXEXDWER-YKSBVNFPSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1 ZINC000036310084 518712529 /nfs/dbraw/zinc/71/25/29/518712529.db2.gz LYMJNRPXEXDWER-YKSBVNFPSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1)Cc1ccccc1 ZINC000036155295 518715926 /nfs/dbraw/zinc/71/59/26/518715926.db2.gz PCLATKAGWKNKOD-OAQYLSRUSA-N 1 1 467.566 4.134 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F ZINC000036309192 518723992 /nfs/dbraw/zinc/72/39/92/518723992.db2.gz JHKIPULIKXNCKR-REWPJTCUSA-N 1 1 490.641 4.058 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COC(C)(C)C ZINC000036309023 518754072 /nfs/dbraw/zinc/75/40/72/518754072.db2.gz LZPCPJKPDQXXKE-XUZZJYLKSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COC(C)(C)C ZINC000036309023 518754080 /nfs/dbraw/zinc/75/40/80/518754080.db2.gz LZPCPJKPDQXXKE-XUZZJYLKSA-N 1 1 486.678 4.225 50 30 JIEAMO C=CCOc1ccccc1C[N@H+]1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C ZINC000012151399 519069310 /nfs/dbraw/zinc/06/93/10/519069310.db2.gz XCNZMINWBXYPOG-UGKGYDQZSA-N 1 1 450.608 4.388 50 30 JIEAMO C=CCOc1ccccc1C[N@@H+]1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C ZINC000012151399 519069319 /nfs/dbraw/zinc/06/93/19/519069319.db2.gz XCNZMINWBXYPOG-UGKGYDQZSA-N 1 1 450.608 4.388 50 30 JIEAMO N#Cc1c2c(sc1NC(=O)CC[NH+]1CCN(c3ccc(C(F)(F)F)cn3)CC1)CCCCC2 ZINC000013038758 556237766 /nfs/dbraw/zinc/23/77/66/556237766.db2.gz LBRNLOUUOUQKSF-UHFFFAOYSA-N 1 1 477.556 4.453 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C ZINC000036341976 569765019 /nfs/dbraw/zinc/76/50/19/569765019.db2.gz KRJOEMCBXIWSDP-DEOSSOPVSA-N 1 1 477.605 4.450 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000036342109 569765506 /nfs/dbraw/zinc/76/55/06/569765506.db2.gz GVMFAQZACUDFHN-AZGAKELHSA-N 1 1 493.579 4.104 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000036342109 569765507 /nfs/dbraw/zinc/76/55/07/569765507.db2.gz GVMFAQZACUDFHN-AZGAKELHSA-N 1 1 493.579 4.104 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000169677293 569868608 /nfs/dbraw/zinc/86/86/08/569868608.db2.gz SPVFFABQVMYBBP-URXFXBBRSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000169677293 569868609 /nfs/dbraw/zinc/86/86/09/569868609.db2.gz SPVFFABQVMYBBP-URXFXBBRSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000169677963 569869007 /nfs/dbraw/zinc/86/90/07/569869007.db2.gz LBUXCJLKJGVREF-RDPSFJRHSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1 ZINC000169677963 569869008 /nfs/dbraw/zinc/86/90/08/569869008.db2.gz LBUXCJLKJGVREF-RDPSFJRHSA-N 1 1 470.635 4.077 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1 ZINC000036306289 518307369 /nfs/dbraw/zinc/30/73/69/518307369.db2.gz BILDBYIZCWFQPQ-JOCHJYFZSA-N 1 1 463.578 4.111 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1 ZINC000036307737 518308003 /nfs/dbraw/zinc/30/80/03/518308003.db2.gz XHZVTNOFUHQWQT-JOCHJYFZSA-N 1 1 451.542 4.241 50 30 JIEAMO COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H](c2cccs2)[NH+](C)C)ccc1O ZINC000009130673 522919518 /nfs/dbraw/zinc/91/95/18/522919518.db2.gz LFXSXNZTPUBJIV-QVKFZJNVSA-N 1 1 484.599 4.405 50 30 JIEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c(O)c1 ZINC000020309697 555767280 /nfs/dbraw/zinc/76/72/80/555767280.db2.gz VGHADSGZRUGOAM-QHCPKHFHSA-N 1 1 466.578 4.228 50 30 JIEAMO N#CCn1c(CN2CC[NH+](Cc3cccs3)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000022921920 555975915 /nfs/dbraw/zinc/97/59/15/555975915.db2.gz OVDODDJEYHKAPR-UHFFFAOYSA-N 1 1 461.616 4.028 50 30 JIEAMO C=CCn1c(SCC(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)nnc1-c1ccc(Cl)cc1 ZINC000023043524 556002273 /nfs/dbraw/zinc/00/22/73/556002273.db2.gz SJFWLSADPAVLRQ-OAQYLSRUSA-N 1 1 468.026 4.267 50 30 JIEAMO N#Cc1c2c(c(NCCc3ccccc3)nc1N1CCOCC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000027103618 556274085 /nfs/dbraw/zinc/27/40/85/556274085.db2.gz VUSYMDZUMRCJSK-UHFFFAOYSA-N 1 1 453.590 4.003 50 30 JIEAMO N#Cc1c2c(c(NCCc3ccccc3)nc1N1CCOCC1)C[N@H+](Cc1ccccc1)CC2 ZINC000027103618 556274087 /nfs/dbraw/zinc/27/40/87/556274087.db2.gz VUSYMDZUMRCJSK-UHFFFAOYSA-N 1 1 453.590 4.003 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)C(C)C ZINC000036315988 569761902 /nfs/dbraw/zinc/76/19/02/569761902.db2.gz CNGRIPUCXAYWNN-NRFANRHFSA-N 1 1 469.532 4.379 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C(C)C ZINC000036316389 569762785 /nfs/dbraw/zinc/76/27/85/569762785.db2.gz APWZOIUBLJAKSE-HSZRJFAPSA-N 1 1 477.605 4.457 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F ZINC000105002870 569849316 /nfs/dbraw/zinc/84/93/16/569849316.db2.gz JHKIPULIKXNCKR-NFBKMPQASA-N 1 1 490.641 4.058 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000169677326 569868650 /nfs/dbraw/zinc/86/86/50/569868650.db2.gz RDOOIZWEBHTIDH-UNMCSNQZSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000169677326 569868651 /nfs/dbraw/zinc/86/86/51/569868651.db2.gz RDOOIZWEBHTIDH-UNMCSNQZSA-N 1 1 470.635 4.077 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280836 570062138 /nfs/dbraw/zinc/06/21/38/570062138.db2.gz UNXTXJZCXMRUFP-AOYPEHQESA-N 1 1 493.579 4.104 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H]1CCCO1 ZINC000245280836 570062139 /nfs/dbraw/zinc/06/21/39/570062139.db2.gz UNXTXJZCXMRUFP-AOYPEHQESA-N 1 1 493.579 4.104 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)CC1CC1 ZINC000245325657 570064464 /nfs/dbraw/zinc/06/44/64/570064464.db2.gz BUVWKEDQTSNVEB-XUZZJYLKSA-N 1 1 472.626 4.431 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1 ZINC000248133280 570075157 /nfs/dbraw/zinc/07/51/57/570075157.db2.gz LRLHTEWKDIRVOX-GBXCKJPGSA-N 1 1 472.651 4.301 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)C(C)C ZINC000036306131 518300135 /nfs/dbraw/zinc/30/01/35/518300135.db2.gz XDNJNXCWGNZKJV-QFIPXVFZSA-N 1 1 463.578 4.109 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)CC1CC1 ZINC000036304650 518303001 /nfs/dbraw/zinc/30/30/01/518303001.db2.gz MSCHRNYXDSSXSK-DEOSSOPVSA-N 1 1 475.589 4.204 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC1CC1 ZINC000036307350 518310374 /nfs/dbraw/zinc/31/03/74/518310374.db2.gz DNNXOQHSFWERIJ-HSZRJFAPSA-N 1 1 463.553 4.241 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308191 518313031 /nfs/dbraw/zinc/31/30/31/518313031.db2.gz VMCDWRPTIHWLSS-HSZRJFAPSA-N 1 1 471.557 4.485 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1 ZINC000036308191 518313040 /nfs/dbraw/zinc/31/30/40/518313040.db2.gz VMCDWRPTIHWLSS-HSZRJFAPSA-N 1 1 471.557 4.485 50 30 JIEAMO N#Cc1c(NC2CCCCC2)nc(NCCC[NH+]2CCOCC2)c2c1CCN(Cc1ccccc1)C2 ZINC000013511708 555483310 /nfs/dbraw/zinc/48/33/10/555483310.db2.gz AUBNQENXDPNKPQ-UHFFFAOYSA-N 1 1 488.680 4.390 50 30 JIEAMO C=CCc1ccc(OCCOCC[NH+]2CCN(c3nsc4ccccc43)CC2)c(OC)c1 ZINC000013729809 555602830 /nfs/dbraw/zinc/60/28/30/555602830.db2.gz OGKJILIGMOAEFE-UHFFFAOYSA-N 1 1 453.608 4.251 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)C(C)C ZINC000036315989 569761887 /nfs/dbraw/zinc/76/18/87/569761887.db2.gz CNGRIPUCXAYWNN-OAQYLSRUSA-N 1 1 469.532 4.379 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036316173 569762346 /nfs/dbraw/zinc/76/23/46/569762346.db2.gz HHAFIUYEAZFMDZ-JOCHJYFZSA-N 1 1 481.543 4.380 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346262 569769545 /nfs/dbraw/zinc/76/95/45/569769545.db2.gz KYGOYQUGVDEVAR-HSZRJFAPSA-N 1 1 469.557 4.124 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346262 569769546 /nfs/dbraw/zinc/76/95/46/569769546.db2.gz KYGOYQUGVDEVAR-HSZRJFAPSA-N 1 1 469.557 4.124 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000230111132 570044996 /nfs/dbraw/zinc/04/49/96/570044996.db2.gz CUVYXXPUNYXBEC-XUZZJYLKSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1 ZINC000230111132 570044997 /nfs/dbraw/zinc/04/49/97/570044997.db2.gz CUVYXXPUNYXBEC-XUZZJYLKSA-N 1 1 454.636 4.376 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000245281310 570062366 /nfs/dbraw/zinc/06/23/66/570062366.db2.gz XDWPMIASCHSVMY-AOYPEHQESA-N 1 1 489.616 4.180 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000248112043 570074366 /nfs/dbraw/zinc/07/43/66/570074366.db2.gz YKJGKTAPFRJXFF-XNMGPUDCSA-N 1 1 489.616 4.273 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000248112043 570074367 /nfs/dbraw/zinc/07/43/67/570074367.db2.gz YKJGKTAPFRJXFF-XNMGPUDCSA-N 1 1 489.616 4.273 50 30 JIEAMO C[NH+](C)[C@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)cc1)c1cccs1 ZINC000102696886 130243137 /nfs/dbraw/zinc/24/31/37/130243137.db2.gz VSLFXYOABMMVER-UKTJGKINSA-N 1 1 454.573 4.240 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302796 518302374 /nfs/dbraw/zinc/30/23/74/518302374.db2.gz BIKGPHZFLPPWME-QHCPKHFHSA-N 1 1 475.589 4.211 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1 ZINC000036302796 518302377 /nfs/dbraw/zinc/30/23/77/518302377.db2.gz BIKGPHZFLPPWME-QHCPKHFHSA-N 1 1 475.589 4.211 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309132 518712849 /nfs/dbraw/zinc/71/28/49/518712849.db2.gz DRFBBWAGVGCLOR-RDGATRHJSA-N 1 1 486.678 4.227 50 30 JIEAMO C=CC[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COCC(C)C ZINC000036309009 518754149 /nfs/dbraw/zinc/75/41/49/518754149.db2.gz VPSBNOAQPUNUMD-WIOPSUGQSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COCC(C)C ZINC000036309009 518754155 /nfs/dbraw/zinc/75/41/55/518754155.db2.gz VPSBNOAQPUNUMD-WIOPSUGQSA-N 1 1 486.678 4.083 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246125 518982756 /nfs/dbraw/zinc/98/27/56/518982756.db2.gz IJURBRCWDOPREM-SANMLTNESA-N 1 1 491.632 4.306 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036303304 518991611 /nfs/dbraw/zinc/99/16/11/518991611.db2.gz VQBYKPKCQKXJED-HSZRJFAPSA-N 1 1 483.584 4.378 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036303304 518991617 /nfs/dbraw/zinc/99/16/17/518991617.db2.gz VQBYKPKCQKXJED-HSZRJFAPSA-N 1 1 483.584 4.378 50 30 JIEAMO COc1cc(C[NH+]2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)cc(OC)c1OC ZINC000020058994 522385639 /nfs/dbraw/zinc/38/56/39/522385639.db2.gz AZDPODFRUKLOAX-UHFFFAOYSA-N 1 1 471.561 4.016 50 30 JIEAMO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+](C)Cc1ccccc1N1CCOCC1 ZINC000009206952 554976171 /nfs/dbraw/zinc/97/61/71/554976171.db2.gz JTFFKARYTIYJGA-SFHVURJKSA-N 1 1 452.624 4.184 50 30 JIEAMO C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+](C)Cc1ccccc1N1CCOCC1 ZINC000009206952 554976172 /nfs/dbraw/zinc/97/61/72/554976172.db2.gz JTFFKARYTIYJGA-SFHVURJKSA-N 1 1 452.624 4.184 50 30 JIEAMO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccc(C(C)C)cc1 ZINC000020310136 555768123 /nfs/dbraw/zinc/76/81/23/555768123.db2.gz WXIXVDOZUZPYOY-XMMPIXPASA-N 1 1 466.578 4.444 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1 ZINC000036346668 569770351 /nfs/dbraw/zinc/77/03/51/569770351.db2.gz KLAJKNFZAXQLMW-HSZRJFAPSA-N 1 1 469.532 4.474 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](CCC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1 ZINC000105003314 569849254 /nfs/dbraw/zinc/84/92/54/569849254.db2.gz LZFMQMXUAYNKPQ-JYFHCDHNSA-N 1 1 498.689 4.099 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H]1CCCO1 ZINC000245279560 570061496 /nfs/dbraw/zinc/06/14/96/570061496.db2.gz IDNUMTSFOWRSRW-DHIUTWEWSA-N 1 1 493.579 4.010 50 30 JIEAMO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(CC#Cc2ccccc2)CCO3)C1 ZINC000299756334 570174111 /nfs/dbraw/zinc/17/41/11/570174111.db2.gz HCMNABZNRYGVLK-AREMUKBSSA-N 1 1 459.634 4.013 50 30 JIEAMO C=CCOc1ccccc1C[N@H+]1CC[C@@H](N2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)OC)C1 ZINC000012726608 195097562 /nfs/dbraw/zinc/09/75/62/195097562.db2.gz TVHAMNMBIUTDHF-JYFHCDHNSA-N 1 1 495.639 4.356 50 30 JIEAMO C=CCOc1ccccc1CN1CC[C@@H]([NH+]2CCN(c3ccccc3F)CC2)[C@@H](CCC(=O)OC)C1 ZINC000012726608 195097564 /nfs/dbraw/zinc/09/75/64/195097564.db2.gz TVHAMNMBIUTDHF-JYFHCDHNSA-N 1 1 495.639 4.356 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C ZINC000036307603 518299647 /nfs/dbraw/zinc/29/96/47/518299647.db2.gz JPERHNGOOPZNAY-QFIPXVFZSA-N 1 1 451.542 4.240 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)CC1CC1 ZINC000036304284 518303948 /nfs/dbraw/zinc/30/39/48/518303948.db2.gz QCFFPWKCVOHXQQ-QHCPKHFHSA-N 1 1 481.543 4.474 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC1CC1 ZINC000036305669 518310428 /nfs/dbraw/zinc/31/04/28/518310428.db2.gz OFLKBUAGRRACTP-HSZRJFAPSA-N 1 1 475.589 4.111 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)CC(C)C ZINC000036305307 518310654 /nfs/dbraw/zinc/31/06/54/518310654.db2.gz DCMFASWGWQOPOV-HSZRJFAPSA-N 1 1 477.605 4.357 50 30 JIEAMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036303301 518987220 /nfs/dbraw/zinc/98/72/20/518987220.db2.gz VQBYKPKCQKXJED-QHCPKHFHSA-N 1 1 483.584 4.378 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1 ZINC000036303301 518987226 /nfs/dbraw/zinc/98/72/26/518987226.db2.gz VQBYKPKCQKXJED-QHCPKHFHSA-N 1 1 483.584 4.378 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302918 518990821 /nfs/dbraw/zinc/99/08/21/518990821.db2.gz AOCKDGKGEYRDEF-HSZRJFAPSA-N 1 1 465.594 4.239 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036302918 518990831 /nfs/dbraw/zinc/99/08/31/518990831.db2.gz AOCKDGKGEYRDEF-HSZRJFAPSA-N 1 1 465.594 4.239 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036302567 518991860 /nfs/dbraw/zinc/99/18/60/518991860.db2.gz DRKKSDCCCYBLQP-HSZRJFAPSA-N 1 1 495.620 4.248 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(OC)c1 ZINC000036302567 518991863 /nfs/dbraw/zinc/99/18/63/518991863.db2.gz DRKKSDCCCYBLQP-HSZRJFAPSA-N 1 1 495.620 4.248 50 30 JIEAMO C=CCn1c(SCc2ccccc2C(=O)N2CC[NH+](CC)CC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096291913 534444181 /nfs/dbraw/zinc/44/41/81/534444181.db2.gz NWZWNIIZMGVFJE-UHFFFAOYSA-N 1 1 492.605 4.109 50 30 JIEAMO COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H](c2cccs2)[NH+](C)C)ccc1O ZINC000009130565 522956190 /nfs/dbraw/zinc/95/61/90/522956190.db2.gz LFXSXNZTPUBJIV-BTYIYWSLSA-N 1 1 484.599 4.405 50 30 JIEAMO [NH2+]=C(NOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC000008618110 526809836 /nfs/dbraw/zinc/80/98/36/526809836.db2.gz RTBDCTZMVWDFMC-UHFFFAOYSA-N 1 1 487.316 4.295 50 30 JIEAMO [NH2+]=C(NOC(=O)c1ccccc1Cl)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000008637161 526810092 /nfs/dbraw/zinc/81/00/92/526810092.db2.gz KHRAESRFTNGRFQ-UHFFFAOYSA-N 1 1 463.342 4.445 50 30 JIEAMO CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000002370966 554170389 /nfs/dbraw/zinc/17/03/89/554170389.db2.gz UDPGWWMKHRUIDT-NJTIBFSMSA-N 1 1 455.562 4.024 50 30 JIEAMO COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C[N@@H+](C)CC3)cc1 ZINC000019889292 555528873 /nfs/dbraw/zinc/52/88/73/555528873.db2.gz XIVLJPZOOXFYFE-UHFFFAOYSA-N 1 1 450.589 4.409 50 30 JIEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c(O)c1 ZINC000020309694 555767396 /nfs/dbraw/zinc/76/73/96/555767396.db2.gz VGHADSGZRUGOAM-HSZRJFAPSA-N 1 1 466.578 4.228 50 30 JIEAMO C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)c1 ZINC000027333836 556276442 /nfs/dbraw/zinc/27/64/42/556276442.db2.gz UJKOVVQDWXSXNW-DEOSSOPVSA-N 1 1 479.602 4.228 50 30 JIEAMO N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2ccccc2C[NH+]2CCSCC2)CC1 ZINC000062582383 569611998 /nfs/dbraw/zinc/61/19/98/569611998.db2.gz MRZRWSFSQBVLBV-UHFFFAOYSA-N 1 1 477.590 4.210 50 30 JIEAMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000064838295 569637089 /nfs/dbraw/zinc/63/70/89/569637089.db2.gz WJIDJRYBYYABKO-GOSISDBHSA-N 1 1 489.645 4.007 50 30 JIEAMO C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@H]3CCC[N@H+]4CCCC[C@H]34)c(=O)oc2c1 ZINC000036584307 569776956 /nfs/dbraw/zinc/77/69/56/569776956.db2.gz UIIWXOVXQAFVKG-HYBUGGRVSA-N 1 1 452.595 4.370 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1 ZINC000230112049 570045038 /nfs/dbraw/zinc/04/50/38/570045038.db2.gz LYMJNRPXEXDWER-GBXCKJPGSA-N 1 1 470.635 4.077 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1 ZINC000230112049 570045039 /nfs/dbraw/zinc/04/50/39/570045039.db2.gz LYMJNRPXEXDWER-GBXCKJPGSA-N 1 1 470.635 4.077 50 30 JIEAMO COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H](c2cccs2)[NH+](C)C)ccc1O ZINC000102708677 130255347 /nfs/dbraw/zinc/25/53/47/130255347.db2.gz NTXKVLXSTGSPLF-NFGHKGSMSA-N 1 1 484.599 4.248 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C ZINC000036305713 518302577 /nfs/dbraw/zinc/30/25/77/518302577.db2.gz PVBBKWXRICHUSI-QHCPKHFHSA-N 1 1 477.605 4.357 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1ccccc1F)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146774 518306002 /nfs/dbraw/zinc/30/60/02/518306002.db2.gz CGLWOKPDZXVMIZ-OALUTQOASA-N 1 1 465.352 4.138 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1ccccc1F)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146774 518306006 /nfs/dbraw/zinc/30/60/06/518306006.db2.gz CGLWOKPDZXVMIZ-OALUTQOASA-N 1 1 465.352 4.138 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303663 518308760 /nfs/dbraw/zinc/30/87/60/518308760.db2.gz ALUIRNGIIYLXEM-HSZRJFAPSA-N 1 1 483.996 4.086 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303663 518308767 /nfs/dbraw/zinc/30/87/67/518308767.db2.gz ALUIRNGIIYLXEM-HSZRJFAPSA-N 1 1 483.996 4.086 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1 ZINC000036310162 518713118 /nfs/dbraw/zinc/71/31/18/518713118.db2.gz YZQWEOZOANQMAQ-QPPBQGQZSA-N 1 1 490.641 4.058 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)CC1CC1 ZINC000036309652 518721733 /nfs/dbraw/zinc/72/17/33/518721733.db2.gz BHQICWLBKGLYLL-URXFXBBRSA-N 1 1 472.626 4.431 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309595 518723884 /nfs/dbraw/zinc/72/38/84/518723884.db2.gz BBLPRBFJJIQNHP-URXFXBBRSA-N 1 1 490.641 4.058 50 30 JIEAMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 ZINC000036306954 518983755 /nfs/dbraw/zinc/98/37/55/518983755.db2.gz CQCPXIYVDDIASF-QFIPXVFZSA-N 1 1 469.557 4.030 50 30 JIEAMO COc1ccc(C[NH+]2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)c(OC)c1OC ZINC000012446144 524033659 /nfs/dbraw/zinc/03/36/59/524033659.db2.gz HJZFYMLSRWKWHS-UHFFFAOYSA-N 1 1 471.561 4.016 50 30 JIEAMO C=CCn1c(SCC(=O)N[C@H]2CC[N@@H+](Cc3ccccc3)C2)nnc1-c1ccc(Cl)cc1 ZINC000023043526 556002254 /nfs/dbraw/zinc/00/22/54/556002254.db2.gz SJFWLSADPAVLRQ-NRFANRHFSA-N 1 1 468.026 4.267 50 30 JIEAMO N#Cc1cc2c(cccc2OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 ZINC000095628824 569728380 /nfs/dbraw/zinc/72/83/80/569728380.db2.gz BYBYHCOEAFHGJL-VWLOTQADSA-N 1 1 466.585 4.186 50 30 investigational JIEAMO C=CCn1c(SCc2ccccc2C(=O)N2CC[NH+](CC)CC2)nnc1-c1cccs1 ZINC000095926383 569730372 /nfs/dbraw/zinc/73/03/72/569730372.db2.gz BBYDTZYARRWHBQ-UHFFFAOYSA-N 1 1 453.637 4.263 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N(C)Cc1ccccc1)CC1CC1 ZINC000036249905 569758177 /nfs/dbraw/zinc/75/81/77/569758177.db2.gz OHKDJIIUFCLVDS-VWLOTQADSA-N 1 1 459.590 4.201 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H]1CCCO1 ZINC000036316077 569762097 /nfs/dbraw/zinc/76/20/97/569762097.db2.gz XDWPMIASCHSVMY-AZGAKELHSA-N 1 1 489.616 4.180 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036316416 569762876 /nfs/dbraw/zinc/76/28/76/569762876.db2.gz TVRBJFOEKFDNCH-QHCPKHFHSA-N 1 1 475.589 4.211 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1 ZINC000036316416 569762877 /nfs/dbraw/zinc/76/28/77/569762877.db2.gz TVRBJFOEKFDNCH-QHCPKHFHSA-N 1 1 475.589 4.211 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346308 569769542 /nfs/dbraw/zinc/76/95/42/569769542.db2.gz LUVMFVYMNAOPGU-HSZRJFAPSA-N 1 1 451.542 4.333 50 30 JIEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1)C(C)C ZINC000036346643 569770405 /nfs/dbraw/zinc/77/04/05/569770405.db2.gz DWTMKQKNCYJWRN-QHCPKHFHSA-N 1 1 469.532 4.472 50 30 JIEAMO COc1ccc(-c2noc(CCC(=O)Nc3sc4c(c3C#N)CC[N@H+](C(C)C)C4)n2)cc1 ZINC000040150663 569819757 /nfs/dbraw/zinc/81/97/57/569819757.db2.gz MBVZYJJIVALWHA-UHFFFAOYSA-N 1 1 451.552 4.016 50 30 JIEAMO COc1ccc(-c2noc(CCC(=O)Nc3sc4c(c3C#N)CC[N@@H+](C(C)C)C4)n2)cc1 ZINC000040150663 569819758 /nfs/dbraw/zinc/81/97/58/569819758.db2.gz MBVZYJJIVALWHA-UHFFFAOYSA-N 1 1 451.552 4.016 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@@H]1CCCO1 ZINC000105007500 569849979 /nfs/dbraw/zinc/84/99/79/569849979.db2.gz XDWPMIASCHSVMY-RSXGOPAZSA-N 1 1 489.616 4.180 50 30 JIEAMO C=CCC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000230110942 570045010 /nfs/dbraw/zinc/04/50/10/570045010.db2.gz SPVFFABQVMYBBP-XUZZJYLKSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1 ZINC000230110942 570045011 /nfs/dbraw/zinc/04/50/11/570045011.db2.gz SPVFFABQVMYBBP-XUZZJYLKSA-N 1 1 454.636 4.376 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C ZINC000245327441 570065271 /nfs/dbraw/zinc/06/52/71/570065271.db2.gz JIOSROFBRKDSSN-FYYLOGMGSA-N 1 1 457.615 4.122 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304201 518308520 /nfs/dbraw/zinc/30/85/20/518308520.db2.gz JWNBRKDDWVCOGA-JOCHJYFZSA-N 1 1 469.532 4.474 50 30 JIEAMO C=CCC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)CC1CC1 ZINC000036309350 518713701 /nfs/dbraw/zinc/71/37/01/518713701.db2.gz SESUEAZCWRMOHQ-GGAORHGYSA-N 1 1 484.662 4.301 50 30 JIEAMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302722 518991524 /nfs/dbraw/zinc/99/15/24/518991524.db2.gz HLWNEVYJYKHSKZ-HSZRJFAPSA-N 1 1 495.620 4.248 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036302722 518991528 /nfs/dbraw/zinc/99/15/28/518991528.db2.gz HLWNEVYJYKHSKZ-HSZRJFAPSA-N 1 1 495.620 4.248 50 30 JIEAMO CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccc(C(C)C)cc1 ZINC000020310134 555768084 /nfs/dbraw/zinc/76/80/84/555768084.db2.gz WXIXVDOZUZPYOY-DEOSSOPVSA-N 1 1 466.578 4.444 50 30 JIEAMO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@H+](C(C)C)C3)cc1 ZINC000011667703 555798559 /nfs/dbraw/zinc/79/85/59/555798559.db2.gz ALOSPXWTOKBYOT-UHFFFAOYSA-N 1 1 488.679 4.449 50 30 JIEAMO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[N@@H+](C(C)C)C3)cc1 ZINC000011667703 555798561 /nfs/dbraw/zinc/79/85/61/555798561.db2.gz ALOSPXWTOKBYOT-UHFFFAOYSA-N 1 1 488.679 4.449 50 30 JIEAMO C[NH+](C)[C@H](CN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)cc1)c1cccs1 ZINC000096797736 569743157 /nfs/dbraw/zinc/74/31/57/569743157.db2.gz ODLSAQJUSJKNBU-UZLBHIALSA-N 1 1 454.573 4.396 50 30 JIEAMO C[NH+]=C(Nc1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O ZINC000100090247 569752756 /nfs/dbraw/zinc/75/27/56/569752756.db2.gz OVKYSVYSRYYCNU-KRWDZBQOSA-N 1 1 451.470 4.474 50 30 JIEAMO C#CCOC[C@@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1 ZINC000036342128 569765503 /nfs/dbraw/zinc/76/55/03/569765503.db2.gz DRUQTBZIWMESKX-DEOSSOPVSA-N 1 1 463.553 4.335 50 30 JIEAMO C=CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@@H]1CCCO1 ZINC000105002579 569848973 /nfs/dbraw/zinc/84/89/73/569848973.db2.gz ZLSSPCGUIVBIJM-NOZRDPDXSA-N 1 1 477.605 4.424 50 30 JIEAMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000105011149 569850970 /nfs/dbraw/zinc/85/09/70/569850970.db2.gz UNXTXJZCXMRUFP-RSXGOPAZSA-N 1 1 493.579 4.104 50 30 JIEAMO C#CCOC[C@H](O)C[N@H+](Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H]1CCCO1 ZINC000105011149 569850971 /nfs/dbraw/zinc/85/09/71/569850971.db2.gz UNXTXJZCXMRUFP-RSXGOPAZSA-N 1 1 493.579 4.104 50 30 JIEAMO