smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C[N@@H+]2CCC[C@@H](c3nc(CCOC)no3)C2)cc1C#N ZINC000072130677 203166777 /nfs/dbraw/zinc/16/67/77/203166777.db2.gz KCADZRJRXQFQKP-OAHLLOKOSA-N 1 0 343.431 2.331 50 30 EEEARO CSc1ncc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)cn1 ZINC000067947616 278180607 /nfs/dbraw/zinc/18/06/07/278180607.db2.gz CEROUNWHSIWQDX-GXFFZTMASA-N 1 0 338.440 2.406 50 30 EEEARO C[C@@H](C(=O)c1ccc(Br)cc1)[n+]1cccc(C(N)=O)c1 ZINC000003131055 462611797 /nfs/dbraw/zinc/61/17/97/462611797.db2.gz DKNFWYVTQRLPPO-JTQLQIEISA-O 1 0 334.193 2.279 50 30 EEEARO C=CCNc1ccccc1C(=O)NCC[C@@H](C)[NH+]1CCN(C)CC1 ZINC000065495153 462782327 /nfs/dbraw/zinc/78/23/27/462782327.db2.gz ICMLWFMLADUZKK-MRXNPFEDSA-N 1 0 330.476 2.040 50 30 EEEARO COc1cc(C[NH2+][C@H]2CCC[C@H]2Oc2cnn(C)c2)ccc1C#N ZINC000685941486 539989874 /nfs/dbraw/zinc/98/98/74/539989874.db2.gz XOABVLMKXXCETQ-DLBZAZTESA-N 1 0 326.400 2.390 50 30 EEEARO N#Cc1cc2c(ccn(CC3([NH+]4CCCC4)CCCC3)c2=O)nc1O ZINC000067727333 283115409 /nfs/dbraw/zinc/11/54/09/283115409.db2.gz CSIXCGGGJYVMSN-UHFFFAOYSA-N 1 0 338.411 2.382 50 30 EEEARO C=CC[C@@]1(CO)CCC[N@@H+](C2CCN(C(=O)c3ccccn3)CC2)C1 ZINC000092097444 218118590 /nfs/dbraw/zinc/11/85/90/218118590.db2.gz TXPBHMMPPLCMTB-HXUWFJFHSA-N 1 0 343.471 2.337 50 30 EEEARO N#Cc1cccc(C[N@H+]2CCC[C@]3(CCC(=O)N(CCCO)C3)C2)c1 ZINC000082096990 463514020 /nfs/dbraw/zinc/51/40/20/463514020.db2.gz AERRRRCULQXBMJ-FQEVSTJZSA-N 1 0 341.455 2.145 50 30 EEEARO CN(C)c1ccc(/C=[NH+]/[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004733000 522134410 /nfs/dbraw/zinc/13/44/10/522134410.db2.gz MQGSWEZTORQHAY-FCGSJESLSA-N 1 0 343.383 2.174 50 30 EEEARO COc1ccc(C(=[NH2+])NOC(=O)c2cc(OC)cc(OC)c2)cc1 ZINC000004318663 523370390 /nfs/dbraw/zinc/37/03/90/523370390.db2.gz LMHKJOGHCPXWAK-UHFFFAOYSA-N 1 0 330.340 2.190 50 30 biogenic EEEARO CN(C)[C@@H](C[NH2+]C[C@@H](O)COc1ccc(C#N)cc1)c1ccccc1 ZINC000025605713 202134211 /nfs/dbraw/zinc/13/42/11/202134211.db2.gz PGVZSFKHIKEBNK-QUCCMNQESA-N 1 0 339.439 2.190 50 30 EEEARO C=CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c[n+]2ccccc12 ZINC000000387329 209566110 /nfs/dbraw/zinc/56/61/10/209566110.db2.gz QZNIODKQIQFMPW-UHFFFAOYSA-N 1 0 328.417 2.451 50 30 EEEARO N#Cc1ccc(NC[C@H]2CC[N@@H+](Cc3ccc4c(c3)OC(=O)C4)C2)nc1 ZINC000065502600 201155764 /nfs/dbraw/zinc/15/57/64/201155764.db2.gz SFYVOMPWTYNEMC-MRXNPFEDSA-N 1 0 348.406 2.349 50 30 EEEARO Cn1cc(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)c(-c2ccccc2)n1 ZINC000071419090 203095004 /nfs/dbraw/zinc/09/50/04/203095004.db2.gz FWOKQFANCGAJPR-ZDUSSCGKSA-N 1 0 344.422 2.419 50 30 EEEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)NC)nn2CCc2ccccc2)C1 ZINC000014743136 211759456 /nfs/dbraw/zinc/75/94/56/211759456.db2.gz RHQXOBGXOPHGFW-INIZCTEOSA-N 1 0 338.455 2.118 50 30 EEEARO Cc1ccccc1C[N@H+]1CC[C@@H](CNC(=O)c2cc(C#N)cn2C)C1 ZINC000299798102 258101792 /nfs/dbraw/zinc/10/17/92/258101792.db2.gz VHVAAMLFRASDAF-INIZCTEOSA-N 1 0 336.439 2.457 50 30 EEEARO C=CCN1CC2(CCC1=O)CCN(C(=O)[C@H]([NH3+])c1ccccc1)CC2 ZINC000091391150 275427294 /nfs/dbraw/zinc/42/72/94/275427294.db2.gz GVIVHKQFYCTHRX-GOSISDBHSA-N 1 0 341.455 2.104 50 30 EEEARO CC1(C)Cc2c(C#N)c(N3CC[NH2+]CC3)nc(-c3ccco3)c2CO1 ZINC000020100309 278394523 /nfs/dbraw/zinc/39/45/23/278394523.db2.gz OVRBNSYFEUAUAT-UHFFFAOYSA-N 1 0 338.411 2.474 50 30 EEEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccccc1[N+](=O)[O-] ZINC000328579955 465062004 /nfs/dbraw/zinc/06/20/04/465062004.db2.gz YLFANRUCKZIPAB-DTQAZKPQSA-N 1 0 326.357 2.301 50 30 EEEARO Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)o1 ZINC000019883559 463022372 /nfs/dbraw/zinc/02/23/72/463022372.db2.gz UYFNGXJMWHPRLA-HNNXBMFYSA-N 1 0 344.367 2.321 50 30 EEEARO C=C(C)COc1cccc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)c1 ZINC000220443793 464116781 /nfs/dbraw/zinc/11/67/81/464116781.db2.gz QDHIAFJSDJSPRF-XMTFNYHQSA-N 1 0 330.428 2.089 50 30 EEEARO C=CCN1CCN(C(=O)NC2CC[NH+](Cc3cccs3)CC2)CC1 ZINC000584886543 468955611 /nfs/dbraw/zinc/95/56/11/468955611.db2.gz HDTSYIIKUJRVAI-UHFFFAOYSA-N 1 0 348.516 2.226 50 30 EEEARO C=C(C)COc1ccccc1C(=O)NCC[N@@H+]1CCCC[C@@H]1CO ZINC000055120399 214276946 /nfs/dbraw/zinc/27/69/46/214276946.db2.gz AWAJHCWGQAWGLZ-MRXNPFEDSA-N 1 0 332.444 2.218 50 30 EEEARO CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+][C@H](C)c1ccc(C#N)cc1 ZINC000107323755 287205749 /nfs/dbraw/zinc/20/57/49/287205749.db2.gz BFBJVSASPVLDPU-UNEWFSDZSA-N 1 0 335.473 2.269 50 30 EEEARO CC#CC(=O)N1CCC[C@@H]([NH+]2CCN(c3ccccc3C)CC2)C1 ZINC000064131709 273488597 /nfs/dbraw/zinc/48/85/97/273488597.db2.gz MFPYFNQWAMEZRH-GOSISDBHSA-N 1 0 325.456 2.131 50 30 EEEARO Cn1ccnc1[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)cc1)C1CC1 ZINC000244626599 464461456 /nfs/dbraw/zinc/46/14/56/464461456.db2.gz FOUFQBTVNJULJU-KRWDZBQOSA-N 1 0 337.423 2.424 50 30 EEEARO C=CC[C@@]1(CO)CCC[N@H+](CCC(=O)NCc2ccc(F)cc2)C1 ZINC000091794166 519108876 /nfs/dbraw/zinc/10/88/76/519108876.db2.gz AAFFANCAWYENGT-LJQANCHMSA-N 1 0 334.435 2.483 50 30 EEEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)NCc3cccs3)nn2C)C1 ZINC000014753523 1225944054 /nfs/dbraw/zinc/94/40/54/1225944054.db2.gz FCVBFGIDDWKCGS-LBPRGKRZSA-N 1 0 330.457 2.045 50 30 EEEARO O=C(C[N+]12CCN(CC1)CC2)NC(c1ccccc1)c1ccccc1 ZINC000003368572 210020340 /nfs/dbraw/zinc/02/03/40/210020340.db2.gz JBLQAQGCUCTNRC-UHFFFAOYSA-O 1 0 336.459 2.038 50 30 EEEARO CN(C(=O)C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)C(C)(C)C#N ZINC000024856182 202122340 /nfs/dbraw/zinc/12/23/40/202122340.db2.gz RSOVCUNQRSDPLI-UHFFFAOYSA-N 1 0 342.443 2.098 50 30 EEEARO CCOC(=O)C1CC[NH+](CCC(=O)Nc2sccc2C#N)CC1 ZINC000021364995 212223376 /nfs/dbraw/zinc/22/33/76/212223376.db2.gz PXCCEABPMVJXQY-UHFFFAOYSA-N 1 0 335.429 2.223 50 30 EEEARO C#CCOc1c(Br)cc(C[NH2+][C@H](CC)CO)cc1OC ZINC000002890545 462606856 /nfs/dbraw/zinc/60/68/56/462606856.db2.gz PJSBGIDOOWNTTL-GFCCVEGCSA-N 1 0 342.233 2.330 50 30 EEEARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1ccc(Cl)c(C#N)c1 ZINC000106911698 463550318 /nfs/dbraw/zinc/55/03/18/463550318.db2.gz WPFIEKGYQKULRM-AAEUAGOBSA-N 1 0 339.848 2.069 50 30 EEEARO C=CCn1cc(C[NH2+]C[C@@H](c2ccc(C)o2)N2CCOCC2)c(C)n1 ZINC000055369605 519280962 /nfs/dbraw/zinc/28/09/62/519280962.db2.gz GVXFSWVYGXMOTB-SFHVURJKSA-N 1 0 344.459 2.442 50 30 EEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000018173002 523372071 /nfs/dbraw/zinc/37/20/71/523372071.db2.gz JIVMDXCGISMCIZ-UHFFFAOYSA-N 1 0 330.340 2.190 50 30 biogenic EEEARO C=C(C)COc1ccc(C(=O)NC[C@@H]2CC[N@@H+](CCOC)C2)cc1 ZINC000055108711 214274924 /nfs/dbraw/zinc/27/49/24/214274924.db2.gz XRCRIQHNFQPLPH-INIZCTEOSA-N 1 0 332.444 2.340 50 30 EEEARO C[NH+](C)[C@@H](CNC(=O)COc1ccccc1C#N)c1cccc(F)c1 ZINC000032732317 202230669 /nfs/dbraw/zinc/23/06/69/202230669.db2.gz JMLVOUOQROPLLL-KRWDZBQOSA-N 1 0 341.386 2.495 50 30 EEEARO C[N@@H+]1C[C@H](NC(=O)c2ccc(-c3ccccc3C#N)cc2)C[C@H]1CO ZINC000426401723 241275588 /nfs/dbraw/zinc/27/55/88/241275588.db2.gz KHNIPBWJJRZZPE-MSOLQXFVSA-N 1 0 335.407 2.020 50 30 EEEARO C[C@@H](C1CCN(C(=O)c2cccc(C#N)c2)CC1)[NH+]1CCOCC1 ZINC000072418263 203218977 /nfs/dbraw/zinc/21/89/77/203218977.db2.gz DYLCKIHRHZZKFF-HNNXBMFYSA-N 1 0 327.428 2.131 50 30 EEEARO CN(c1cccnn1)C1CC[NH+](CCOc2ccccc2C#N)CC1 ZINC000105807322 463470454 /nfs/dbraw/zinc/47/04/54/463470454.db2.gz WLUKEYCLOJUEEZ-UHFFFAOYSA-N 1 0 337.427 2.328 50 30 EEEARO C=CCn1c(CN2CCC[C@@](CO)(C[NH+](C)C)C2)nc2ccccc21 ZINC000215846661 534440739 /nfs/dbraw/zinc/44/07/39/534440739.db2.gz FCYZVONCECRFJC-HXUWFJFHSA-N 1 0 342.487 2.358 50 30 EEEARO N#Cc1c(N)nc2c(c1-c1cccn1-c1ccccn1)C[C@H]([NH3+])CC2 ZINC000071751641 303177120 /nfs/dbraw/zinc/17/71/20/303177120.db2.gz BLDUQCWLNGSOCM-GFCCVEGCSA-N 1 0 330.395 2.204 50 30 EEEARO CCOc1ccc(C(=O)C[n+]2c(C)n(C)c(=O)c3ccccc32)cc1 ZINC000002546681 462595475 /nfs/dbraw/zinc/59/54/75/462595475.db2.gz QYQCHUAPMOLSJW-UHFFFAOYSA-N 1 0 337.399 2.416 50 30 EEEARO C=CCN(Cc1ccccc1OCC)C(=O)C[C@@H]1CN(C)CC[N@@H+]1C ZINC000055392839 518787374 /nfs/dbraw/zinc/78/73/74/518787374.db2.gz FNOROEFVXINHJC-GOSISDBHSA-N 1 0 345.487 2.236 50 30 EEEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)N(C)Cc3ccco3)nn2CC)C1 ZINC000014733016 518960627 /nfs/dbraw/zinc/96/06/27/518960627.db2.gz NBJURGKWPPLQSG-AWEZNQCLSA-N 1 0 342.443 2.401 50 30 EEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F ZINC000020080702 202031530 /nfs/dbraw/zinc/03/15/30/202031530.db2.gz VLXONQXPWWLGHO-MRXNPFEDSA-N 1 0 334.391 2.452 50 30 EEEARO C=CCOC[C@H](O)C[N@@H+](CCCOC)Cc1ccc(F)cc1F ZINC000036031186 213056140 /nfs/dbraw/zinc/05/61/40/213056140.db2.gz VAOZNDFYGQTMIO-MRXNPFEDSA-N 1 0 329.387 2.367 50 30 EEEARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000067679045 202222309 /nfs/dbraw/zinc/22/23/09/202222309.db2.gz GKGOZNDKIDZENQ-KRWDZBQOSA-N 1 0 328.456 2.269 50 30 EEEARO N#Cc1c(NC[C@@H]2C[C@H](O)C[N@H+]2Cc2ccccc2)nc2ccccn12 ZINC000108466300 204263180 /nfs/dbraw/zinc/26/31/80/204263180.db2.gz TYYXDPINLYCDQB-IRXDYDNUSA-N 1 0 347.422 2.253 50 30 EEEARO CCSc1nc(N2CC[NH2+]CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000009048516 462797707 /nfs/dbraw/zinc/79/77/07/462797707.db2.gz ITWNFBJEIBOPEM-UHFFFAOYSA-N 1 0 332.473 2.326 50 30 EEEARO C#CCOC[C@H](O)C[N@@H+](Cc1ccc(C)cc1C)C[C@@H]1CCCO1 ZINC000104973646 463432173 /nfs/dbraw/zinc/43/21/73/463432173.db2.gz LDMUZHRTKAAVBX-UXHICEINSA-N 1 0 331.456 2.295 50 30 EEEARO C=CCn1c(SCc2nncn2C(C)C)nnc1C1CC[NH2+]CC1 ZINC000426477808 534446578 /nfs/dbraw/zinc/44/65/78/534446578.db2.gz YXGICDDCRHKQPU-UHFFFAOYSA-N 1 0 347.492 2.396 50 30 EEEARO Cc1cccc(OCC(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000013482315 258056166 /nfs/dbraw/zinc/05/61/66/258056166.db2.gz UUIRMVHYJSMKCW-UHFFFAOYSA-N 1 0 343.339 2.340 50 30 EEEARO Cc1cc(C)nc(NC(=[NH2+])N2CCN(c3ccccc3F)CC2)n1 ZINC000054253634 132190626 /nfs/dbraw/zinc/19/06/26/132190626.db2.gz URAJOMXGEKTMTN-UHFFFAOYSA-N 1 0 328.395 2.001 50 30 EEEARO Cc1c(C[N@@H+]2CCCC[C@@H]2CCN2CCOCC2)cc(C#N)n1C ZINC000077505628 462996959 /nfs/dbraw/zinc/99/69/59/462996959.db2.gz MXXNYLGHJZXLDA-GOSISDBHSA-N 1 0 330.476 2.282 50 30 EEEARO C[C@H](C1CC1)[N@H+](C)CC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000110705403 463662796 /nfs/dbraw/zinc/66/27/96/463662796.db2.gz KBGXCZZEGKPGQH-VQIMIIECSA-N 1 0 340.471 2.126 50 30 EEEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1 ZINC000014744579 518960997 /nfs/dbraw/zinc/96/09/97/518960997.db2.gz BFXRDANCNWEUAS-INIZCTEOSA-N 1 0 338.455 2.325 50 30 EEEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2ccccc2OC)C1=O ZINC000004188060 210141537 /nfs/dbraw/zinc/14/15/37/210141537.db2.gz XTCXIJHFRYPPQR-ZDUSSCGKSA-N 1 0 335.429 2.046 50 30 EEEARO C=C(C)C[NH+]1CCN(c2cc(C)nc3nc(C(F)(F)F)nn32)CC1 ZINC000012421735 211375646 /nfs/dbraw/zinc/37/56/46/211375646.db2.gz HGOGLMUPJRAKPW-UHFFFAOYSA-N 1 0 340.353 2.150 50 30 EEEARO CCN1CC[C@]2(CN(Cc3ccc(C#N)cc3)CC[N@@H+]2C)CCC1=O ZINC000091452734 218009163 /nfs/dbraw/zinc/00/91/63/218009163.db2.gz RMNCNFVPMMNAIA-FQEVSTJZSA-N 1 0 340.471 2.077 50 30 EEEARO C=CCc1cc(C(=O)N2C[C@H](CO)C[C@H](C[NH+](C)C)C2)ccc1OC ZINC000091754999 218059055 /nfs/dbraw/zinc/05/90/55/218059055.db2.gz LJBLRJPNENNDHZ-HZPDHXFCSA-N 1 0 346.471 2.056 50 30 EEEARO COCCN1C[C@@]2(CCC[N@H+](Cc3cccc(C#N)c3)C2)CCC1=O ZINC000077452815 462987005 /nfs/dbraw/zinc/98/70/05/462987005.db2.gz SRGKPPPHDLJYPF-FQEVSTJZSA-N 1 0 341.455 2.409 50 30 EEEARO COc1ccc(C(=[NH2+])NOC(=O)Cc2ccc(OC)c(OC)c2)cc1 ZINC000004191714 523366815 /nfs/dbraw/zinc/36/68/15/523366815.db2.gz DEAURHCATALVPR-UHFFFAOYSA-N 1 0 344.367 2.119 50 30 biogenic EEEARO Cc1c(CCO)sc[n+]1CC(=O)OC12CC3CC(CC(C3)C1)C2 ZINC000004714707 525703304 /nfs/dbraw/zinc/70/33/04/525703304.db2.gz ZFUUQYOLRPPMIU-UHFFFAOYSA-N 1 0 336.477 2.391 50 30 EEEARO N#Cc1c(F)cccc1NCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000029584876 463263273 /nfs/dbraw/zinc/26/32/73/463263273.db2.gz FBKXGJWUMLMSFO-UHFFFAOYSA-N 1 0 340.406 2.112 50 30 EEEARO N#Cc1cccc(S(=O)(=O)N2CCC(C[NH+]3CCCCC3)CC2)c1 ZINC000032951817 463404317 /nfs/dbraw/zinc/40/43/17/463404317.db2.gz DRDZZYXIMISQEC-UHFFFAOYSA-N 1 0 347.484 2.445 50 30 EEEARO C#CCOC[C@@H](O)C[N@H+](Cc1cccc(OC)c1OC)CC(C)C ZINC000036097087 463433757 /nfs/dbraw/zinc/43/37/57/463433757.db2.gz HVMUIXXWIUNQHS-KRWDZBQOSA-N 1 0 335.444 2.173 50 30 EEEARO C=CC[NH2+][C@@H]1CCc2c(c(C(=O)NCCc3ccccc3)nn2C)C1 ZINC000014748014 1225938252 /nfs/dbraw/zinc/93/82/52/1225938252.db2.gz GZVVBNIUTBUFRY-MRXNPFEDSA-N 1 0 338.455 2.026 50 30 EEEARO OCC#Cc1csc(CN2CCCO[C@H](C[NH+]3CCCCC3)C2)c1 ZINC000828644555 800791876 /nfs/dbraw/zinc/79/18/76/800791876.db2.gz DMXOGIWVGICPPW-GOSISDBHSA-N 1 0 348.512 2.169 50 30 EEEARO Cc1ccc(NC(=O)N2CCC[C@](CO)(C[NH+](C)C)C2)cc1C#N ZINC000299783075 258091405 /nfs/dbraw/zinc/09/14/05/258091405.db2.gz UAHSOGPCMDAZJR-SFHVURJKSA-N 1 0 330.432 2.035 50 30 EEEARO COc1ccccc1CC(=O)ONC(=[NH2+])Cc1ccc([N+](=O)[O-])cc1 ZINC000008573020 462789457 /nfs/dbraw/zinc/78/94/57/462789457.db2.gz DLWGLTFJNFKMLO-UHFFFAOYSA-N 1 0 343.339 2.204 50 30 EEEARO Cn1ccnc1SCC[NH2+]C1CCN(c2cc(C#N)ccn2)CC1 ZINC000095522288 463101702 /nfs/dbraw/zinc/10/17/02/463101702.db2.gz PFVKENDUOOXUGA-UHFFFAOYSA-N 1 0 342.472 2.037 50 30 EEEARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N(C)C(C)(C)C#N ZINC000028724832 463231450 /nfs/dbraw/zinc/23/14/50/463231450.db2.gz SGUCMNZUVNBYMI-AWEZNQCLSA-N 1 0 340.431 2.021 50 30 EEEARO N#Cc1cccc(CN2C(=O)[C@@H]3C[NH+](Cc4ccccc4)C[C@H]3C2=O)c1 ZINC000102048566 463383777 /nfs/dbraw/zinc/38/37/77/463383777.db2.gz BVCRNYVOOFZERN-RTBURBONSA-N 1 0 345.402 2.175 50 30 EEEARO CC(C)C(=[NH2+])NOC(=O)c1ccc(I)cc1 ZINC000004576883 210225133 /nfs/dbraw/zinc/22/51/33/210225133.db2.gz OUYYTPNOWNXEGD-UHFFFAOYSA-N 1 0 332.141 2.376 50 30 EEEARO C=CCOc1cc(Br)c(C[NH2+]CCO)cc1OCC ZINC000004840168 210295225 /nfs/dbraw/zinc/29/52/25/210295225.db2.gz CLJRQGFPEVASSP-UHFFFAOYSA-N 1 0 330.222 2.495 50 30 EEEARO CC(=O)N1CC[NH+](c2[nH]c(=S)c(C#N)c3c2COC(C)(C)C3)CC1 ZINC000000496250 462567733 /nfs/dbraw/zinc/56/77/33/462567733.db2.gz KNYPDZPCIYUKJV-UHFFFAOYSA-N 1 0 346.456 2.136 50 30 EEEARO CCOC(=O)CSc1sc2ccccc2[n+]1CC(=O)OCC ZINC000006349863 462683201 /nfs/dbraw/zinc/68/32/01/462683201.db2.gz ZQMSZBFUXDKFOM-UHFFFAOYSA-N 1 0 340.446 2.407 50 30 EEEARO C[C@@H](C(=O)[C@@H](C#N)C(=O)NC1CCCC1)N1CCc2ccccc2C1 ZINC000101831574 463382780 /nfs/dbraw/zinc/38/27/80/463382780.db2.gz ZBZQSMAWLHGNEC-KBXCAEBGSA-N 1 0 339.439 2.201 50 30 EEEARO C[NH+](C)[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)C1CCCCC1 ZINC000032927470 463403685 /nfs/dbraw/zinc/40/36/85/463403685.db2.gz BITOYBIUZHABMA-KRWDZBQOSA-N 1 0 335.473 2.347 50 30 EEEARO CCCSc1ncc(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)cn1 ZINC000071551656 463417952 /nfs/dbraw/zinc/41/79/52/463417952.db2.gz PNCZFJOCFKHOEY-NSHDSACASA-N 1 0 340.456 2.311 50 30 EEEARO C=CCC[C@@H](O)C[N@@H+](CCN1CCOCC1)Cc1ccccc1C ZINC000036104392 463433810 /nfs/dbraw/zinc/43/38/10/463433810.db2.gz POABJMJOZYWXPF-HXUWFJFHSA-N 1 0 332.488 2.456 50 30 EEEARO COc1cccc(C(=O)ONC(=[NH2+])Cc2ccc(OC)c(OC)c2)c1 ZINC000004184103 525837533 /nfs/dbraw/zinc/83/75/33/525837533.db2.gz BABGVHIROFXIJZ-UHFFFAOYSA-N 1 0 344.367 2.384 50 30 EEEARO OCC#Cc1csc(CN2CCCO[C@@H](C[NH+]3CCCCC3)C2)c1 ZINC000828644556 800791433 /nfs/dbraw/zinc/79/14/33/800791433.db2.gz DMXOGIWVGICPPW-SFHVURJKSA-N 1 0 348.512 2.169 50 30 EEEARO N#Cc1ccc(C(=O)N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)cn1 ZINC000072162660 216051804 /nfs/dbraw/zinc/05/18/04/216051804.db2.gz SIMUYVDMWYCAGL-FQEVSTJZSA-N 1 0 346.434 2.269 50 30 EEEARO NC(=O)CC[NH+]1CCN(Cc2ccccc2C#Cc2ccccc2)CC1 ZINC000215020122 241103040 /nfs/dbraw/zinc/10/30/40/241103040.db2.gz WHZKVMQDLVGBIZ-UHFFFAOYSA-N 1 0 347.462 2.079 50 30 EEEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](CCC(=O)NC2CCCC2)C1 ZINC000065513793 462786337 /nfs/dbraw/zinc/78/63/37/462786337.db2.gz LBJPLKMCJSOKCG-OAHLLOKOSA-N 1 0 341.459 2.136 50 30 EEEARO C[N@H+]1CC=C(c2noc(CCC(=O)Nc3ccccc3C#N)n2)CC1 ZINC000033268861 463419438 /nfs/dbraw/zinc/41/94/38/463419438.db2.gz ZXDFHRLPUYZJIG-UHFFFAOYSA-N 1 0 337.383 2.231 50 30 EEEARO O=C(c1ccco1)N1CCC[C@H]([NH2+]Cc2cc(C#CCO)cs2)C1 ZINC000952979195 796126161 /nfs/dbraw/zinc/12/61/61/796126161.db2.gz ZLIZZGARJLGBPE-HNNXBMFYSA-N 1 0 344.436 2.079 50 30 EEEARO CCOC(=O)[C@@H]1CCC[N@H+](CCC(=O)Nc2sccc2C#N)C1 ZINC000021365094 212223328 /nfs/dbraw/zinc/22/33/28/212223328.db2.gz VSUVCBGJHFJQIJ-CYBMUJFWSA-N 1 0 335.429 2.223 50 30 EEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccco1 ZINC000019883651 212079971 /nfs/dbraw/zinc/07/99/71/212079971.db2.gz PIQNLLJHGGAXIW-OAHLLOKOSA-N 1 0 344.367 2.403 50 30 EEEARO N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@@H+](C2CCOCC2)C3)cc1 ZINC000091594218 218027651 /nfs/dbraw/zinc/02/76/51/218027651.db2.gz OVGGKIQQIVJQMC-QFBILLFUSA-N 1 0 339.439 2.274 50 30 EEEARO CCN/C(=[NH+]\CC)S[C@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000018067817 276096257 /nfs/dbraw/zinc/09/62/57/276096257.db2.gz DMODIJUNUOQSPE-AWEZNQCLSA-N 1 0 333.457 2.075 50 30 EEEARO C=C(C)C[NH+]1CCC(NC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)CC1 ZINC000121874019 463208910 /nfs/dbraw/zinc/20/89/10/463208910.db2.gz ZPMKGRLDKAMYCX-APWZRJJASA-N 1 0 335.492 2.364 50 30 EEEARO C[C@@H]1C[N@@H+]2C[C@H]3CCC(=O)C4=C(CCO)CC[C@@]45C(=O)[C@@H]1C[C@@H]2[C@@]35C ZINC000034773231 463428991 /nfs/dbraw/zinc/42/89/91/463428991.db2.gz XALHQXXUICHGPI-YSQOEHLKSA-N 1 0 343.467 2.354 50 30 biogenic EEEARO C[NH+](C)Cc1ccc(N2CCN(c3cccc(F)c3C#N)CC2)nc1 ZINC000105794078 463465346 /nfs/dbraw/zinc/46/53/46/463465346.db2.gz ULLHMOAARXSPEN-UHFFFAOYSA-N 1 0 339.418 2.481 50 30 EEEARO N#Cc1ccc(OCC[NH+]2CCC(c3ccnn3CCO)CC2)cc1 ZINC000058305853 463574373 /nfs/dbraw/zinc/57/43/73/463574373.db2.gz MRWPZCMFFVGQQJ-UHFFFAOYSA-N 1 0 340.427 2.005 50 30 EEEARO C=CCS(=O)(=O)N1CC[C@H](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000015075062 519073969 /nfs/dbraw/zinc/07/39/69/519073969.db2.gz HZUAUPMTOJCDRW-SFHVURJKSA-N 1 0 349.500 2.131 50 30 EEEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@]3(CNC(=O)O3)CC2)s1 ZINC000828305618 800672165 /nfs/dbraw/zinc/67/21/65/800672165.db2.gz YSSWZGZCNIVVDM-GOSISDBHSA-N 1 0 348.468 2.335 50 30 EEEARO C=CCOC[C@@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020725732 212165782 /nfs/dbraw/zinc/16/57/82/212165782.db2.gz FBXUFLWRPZQGOY-INIZCTEOSA-N 1 0 344.377 2.391 50 30 EEEARO COc1ccc2c(c1O)[C@@]13CC[N@H+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000001280591 295277686 /nfs/dbraw/zinc/27/76/86/295277686.db2.gz INYYVPJSBIVGPH-QHRIQVFBSA-N 1 0 329.396 2.018 50 30 biogenic,in-vitro EEEARO C=CCN(CC=C)C(=O)C[N@@H+]1CCC[C@@H](c2nnc3ccccn32)C1 ZINC000065372224 462760130 /nfs/dbraw/zinc/76/01/30/462760130.db2.gz SGTCWGKXTOJWHN-MRXNPFEDSA-N 1 0 339.443 2.109 50 30 EEEARO C#CCOc1ccccc1C[NH2+]Cc1ccc(N2CCOCC2)nc1 ZINC000030636829 518333345 /nfs/dbraw/zinc/33/33/45/518333345.db2.gz GTHBRMGDQCPIJZ-UHFFFAOYSA-N 1 0 337.423 2.220 50 30 EEEARO N#Cc1cc2c(ccn([C@H]3CC[N@H+](Cc4ccccc4)C3)c2=O)nc1O ZINC000067743666 215202097 /nfs/dbraw/zinc/20/20/97/215202097.db2.gz ISYTULJVOQHETL-INIZCTEOSA-N 1 0 346.390 2.421 50 30 EEEARO CCOC(=O)CC(=O)C[n+]1cc(-c2ccc(C)cc2)n2c1CCC2 ZINC000006463413 462687069 /nfs/dbraw/zinc/68/70/69/462687069.db2.gz XETUMTUPQLQDNS-UHFFFAOYSA-N 1 0 327.404 2.220 50 30 EEEARO Cc1ncc2c(c1C#N)CC[N@@H+](CCC(=O)N1CCC[C@@H](C)C1)C2 ZINC000065369893 462758763 /nfs/dbraw/zinc/75/87/63/462758763.db2.gz WQMYOIWEWLYENR-CQSZACIVSA-N 1 0 326.444 2.268 50 30 EEEARO C[C@@H](C(=O)[C@H](C#N)C(=O)NC1CCCC1)N1CCc2ccccc2C1 ZINC000101831585 463383218 /nfs/dbraw/zinc/38/32/18/463383218.db2.gz ZBZQSMAWLHGNEC-KSSFIOAISA-N 1 0 339.439 2.201 50 30 EEEARO Cn1cc([C@H]2CCC[N@@H+]2C[C@@H](O)COc2ccc(CC#N)cc2)cn1 ZINC000106837547 463540451 /nfs/dbraw/zinc/54/04/51/463540451.db2.gz XDUDEUYGMVMGMS-IEBWSBKVSA-N 1 0 340.427 2.063 50 30 EEEARO N#Cc1c(N)nc2c(c1-c1cccc3c1OC(F)(F)O3)C[NH2+]CC2 ZINC000072174017 283078014 /nfs/dbraw/zinc/07/80/14/283078014.db2.gz RTBQCQFBRATXNY-UHFFFAOYSA-N 1 0 330.294 2.170 50 30 EEEARO N#Cc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000023386625 212374645 /nfs/dbraw/zinc/37/46/45/212374645.db2.gz DJMOQTLYCVLOPJ-LJQANCHMSA-N 1 0 337.423 2.120 50 30 EEEARO CN1CC[N@H+](C)C[C@H]1CNC(=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000426361475 241264308 /nfs/dbraw/zinc/26/43/08/241264308.db2.gz ZTDLUYYGHKKTNE-HXUWFJFHSA-N 1 0 348.450 2.201 50 30 EEEARO CC[C@H](Cn1ccnc1)NC(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000217425537 241249140 /nfs/dbraw/zinc/24/91/40/241249140.db2.gz CNQZWRSYNNAQNZ-QGZVFWFLSA-N 1 0 325.412 2.214 50 30 EEEARO C[NH+](C)CC#CCNC(=O)c1cc(Br)ccc1Cl ZINC000085470518 462550008 /nfs/dbraw/zinc/55/00/08/462550008.db2.gz FWVANWOBZHZAMK-UHFFFAOYSA-N 1 0 329.625 2.397 50 30 EEEARO C=CC[N@@H+]1CCC=C(CN2CCC[C@H](NC(=O)c3ccco3)C2)C1 ZINC000067921550 463068235 /nfs/dbraw/zinc/06/82/35/463068235.db2.gz YOVHOARPUWWEDJ-KRWDZBQOSA-N 1 0 329.444 2.292 50 30 EEEARO N#Cc1ccc(C[NH+]2CCC(c3ccnn3CCO)CC2)c(F)c1 ZINC000058289996 463569728 /nfs/dbraw/zinc/56/97/28/463569728.db2.gz KXVUNLXXPGFIDQ-UHFFFAOYSA-N 1 0 328.391 2.266 50 30 EEEARO C[N@@H+]1CCCC[C@@H]1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000609491460 469934015 /nfs/dbraw/zinc/93/40/15/469934015.db2.gz ZDEHPIZLMNEPPX-LJQANCHMSA-N 1 0 340.471 2.077 50 30 EEEARO C=CCOc1ccccc1C[NH2+][C@H]1C[C@@H](C(=O)NCC)N(C(C)C)C1 ZINC000023363275 212370764 /nfs/dbraw/zinc/37/07/64/212370764.db2.gz ZXKOHBDRLOVDEY-ROUUACIJSA-N 1 0 345.487 2.328 50 30 EEEARO C[N@@H+]1CCc2nc(SCC(N)=O)c(C#N)c(-c3cccs3)c2C1 ZINC000019889286 212079745 /nfs/dbraw/zinc/07/97/45/212079745.db2.gz FOXINZYQONVFTK-UHFFFAOYSA-N 1 0 344.465 2.247 50 30 EEEARO C[N@@H+]1CCCCC[C@H]1C(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000095381040 218313895 /nfs/dbraw/zinc/31/38/95/218313895.db2.gz RKXOZHCBTUHPQI-SFHVURJKSA-N 1 0 326.444 2.081 50 30 EEEARO CCC[N@@H+]1CCC[C@@H](NS(=O)(=O)c2ccc(C#N)cc2Cl)C1 ZINC000670466656 485653110 /nfs/dbraw/zinc/65/31/10/485653110.db2.gz MAQSNLAULGJCGY-CYBMUJFWSA-N 1 0 341.864 2.364 50 30 EEEARO C[NH+]1CCC(Cc2noc(-c3ccc(C#CC(C)(C)O)o3)n2)CC1 ZINC000067818264 215219286 /nfs/dbraw/zinc/21/92/86/215219286.db2.gz FNSVGOMPFLOBBS-UHFFFAOYSA-N 1 0 329.400 2.336 50 30 EEEARO CC(C)[N@@H+]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@@H]1CCO ZINC000019837816 212074151 /nfs/dbraw/zinc/07/41/51/212074151.db2.gz YRTRVVOUPZVYFC-FQEVSTJZSA-N 1 0 344.499 2.086 50 30 EEEARO [NH2+]=C(Nc1ccccc1C(F)(F)F)Nc1nc2c(c(=O)[nH]1)CCC2 ZINC000013110649 462884486 /nfs/dbraw/zinc/88/44/86/462884486.db2.gz XFKHVPWQAXWFGS-UHFFFAOYSA-N 1 0 337.305 2.336 50 30 EEEARO C[NH+]=C(NCc1ccco1)NC[C@@H](c1cccc(OC)c1)N(C)C ZINC000103337611 463400049 /nfs/dbraw/zinc/40/00/49/463400049.db2.gz SPANGSLNQJRKMS-KRWDZBQOSA-N 1 0 330.432 2.256 50 30 EEEARO C[C@@H]1CN(C[C@@H](C#N)CCC#N)CC[N@@H+]1C[C@H](O)c1ccccc1 ZINC000106785550 463535772 /nfs/dbraw/zinc/53/57/72/463535772.db2.gz GGJVYLMRTBWNMT-LMMKCTJWSA-N 1 0 326.444 2.170 50 30 EEEARO Cc1cc([C@H]2CCC[N@@H+]2C[C@@H](O)COc2ccc(C#N)cc2)on1 ZINC000106826472 463540672 /nfs/dbraw/zinc/54/06/72/463540672.db2.gz FJXVAOSUSAURFH-NVXWUHKLSA-N 1 0 327.384 2.432 50 30 EEEARO CC(C)(O)C#Cc1ccc(C(=O)NC(C)(C)C[NH+]2CCCC2)cc1 ZINC000584890573 468956926 /nfs/dbraw/zinc/95/69/26/468956926.db2.gz YTKKZRROLCGYOE-UHFFFAOYSA-N 1 0 328.456 2.413 50 30 EEEARO C[NH+](C)[C@@H]1CCCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC001506429694 1114604943 /nfs/dbraw/zinc/60/49/43/1114604943.db2.gz WBAPBMYKTDCFRO-GOSISDBHSA-N 1 0 328.456 2.365 50 30 EEEARO C=CCNc1ccccc1C(=O)NCCC[N@H+]1CCCC[C@@H]1CO ZINC000055414087 214322770 /nfs/dbraw/zinc/32/27/70/214322770.db2.gz FEIYQRSHEKFWRH-MRXNPFEDSA-N 1 0 331.460 2.251 50 30 EEEARO C=CC(C)(C)OC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012421372 211374853 /nfs/dbraw/zinc/37/48/53/211374853.db2.gz QPCTZVBYKDXURB-MRXNPFEDSA-N 1 0 334.460 2.159 50 30 EEEARO C=CCc1c(C)[nH+]c(N)nc1NC[C@@H](O)c1ccc(OC)c(OC)c1 ZINC000095375397 218308292 /nfs/dbraw/zinc/30/82/92/218308292.db2.gz YKICYSYZAARJDZ-CQSZACIVSA-N 1 0 344.415 2.258 50 30 EEEARO N#CC1(C(=O)NCC[NH+]2CCC(c3ccccc3)CC2)CCOCC1 ZINC000299801583 258104961 /nfs/dbraw/zinc/10/49/61/258104961.db2.gz PUTZRVFASQOPAS-UHFFFAOYSA-N 1 0 341.455 2.303 50 30 EEEARO CCOC(=O)C[n+]1cccc(-c2nn(-c3ccccc3)cc2C=O)c1 ZINC000003188452 462610806 /nfs/dbraw/zinc/61/08/06/462610806.db2.gz SMPFOPOVQCUIQJ-UHFFFAOYSA-N 1 0 336.371 2.202 50 30 EEEARO C=CCN1C(=O)C[n+]2ccccc2[C@@H]1C(=O)Nc1c(C)cccc1C ZINC000005006473 462644172 /nfs/dbraw/zinc/64/41/72/462644172.db2.gz HBFJVUYOEDXNTI-LJQANCHMSA-O 1 0 336.415 2.299 50 30 EEEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](CC(=O)NCc2ccccc2)C1 ZINC000065512097 462784628 /nfs/dbraw/zinc/78/46/28/462784628.db2.gz NJNNXTYDPFNQML-QGZVFWFLSA-N 1 0 349.438 2.003 50 30 EEEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1cccc([N+](=O)[O-])c1 ZINC000012655591 462862154 /nfs/dbraw/zinc/86/21/54/462862154.db2.gz UQULVTWBZKVWPU-UHFFFAOYSA-N 1 0 344.283 2.175 50 30 EEEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000013139894 462885746 /nfs/dbraw/zinc/88/57/46/462885746.db2.gz NWXQZURBJNMWLE-AWEZNQCLSA-N 1 0 349.456 2.436 50 30 EEEARO N#Cc1cccc(N2CC[N@H+](Cc3cc4ccccc4[nH]3)C[C@@H](O)C2)n1 ZINC000097213035 463348547 /nfs/dbraw/zinc/34/85/47/463348547.db2.gz ZWNNFPUTTKVJKK-GOSISDBHSA-N 1 0 347.422 2.118 50 30 EEEARO C#CCOc1cc(F)ccc1NC(=O)N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000101356004 463377135 /nfs/dbraw/zinc/37/71/35/463377135.db2.gz CLJLQLWOMBOQIG-HNNXBMFYSA-N 1 0 329.375 2.316 50 30 EEEARO C=CC[NH2+]C1CCN(c2ccc(C(=O)N3CCC[C@H](O)C3)cc2)CC1 ZINC000011787406 518950424 /nfs/dbraw/zinc/95/04/24/518950424.db2.gz LRHFKJULWFDPKV-IBGZPJMESA-N 1 0 343.471 2.028 50 30 EEEARO COc1ccc(C(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005513608 523769156 /nfs/dbraw/zinc/76/91/56/523769156.db2.gz DTSJKWYDEGLDEB-UHFFFAOYSA-N 1 0 329.312 2.275 50 30 EEEARO CN(C)c1ccc(/C=[NH+]\CCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000102424385 1369621228 /nfs/dbraw/zinc/62/12/28/1369621228.db2.gz DPUKJXYTRFOZIC-UYRXBGFRSA-N 1 0 331.441 2.062 50 30 EEEARO C=C(C)COc1ccc(C(=O)NC[C@H]2CC[N@@H+](CCOC)C2)cc1 ZINC000055108714 214274864 /nfs/dbraw/zinc/27/48/64/214274864.db2.gz XRCRIQHNFQPLPH-MRXNPFEDSA-N 1 0 332.444 2.340 50 30 EEEARO CC(C)[N@@H+]1CC[C@H](CNC(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000067679044 215182549 /nfs/dbraw/zinc/18/25/49/215182549.db2.gz GKGOZNDKIDZENQ-QGZVFWFLSA-N 1 0 328.456 2.269 50 30 EEEARO CN1CC[N@H+](C)C[C@@H]1CNc1c(C#N)cnc2ccc(Cl)cc21 ZINC000110626973 220049808 /nfs/dbraw/zinc/04/98/08/220049808.db2.gz CCSYRSRWDWUZNA-AWEZNQCLSA-N 1 0 329.835 2.418 50 30 EEEARO N#Cc1cnc(NCC2CC[NH+](C[C@@H](O)c3ccccc3)CC2)cn1 ZINC000123934724 222354508 /nfs/dbraw/zinc/35/45/08/222354508.db2.gz ZSWGHBFJYUHXBE-GOSISDBHSA-N 1 0 337.427 2.206 50 30 EEEARO O=C(C[N+]12CCC(CC1)[C@@H](O)C2)c1ccc(Br)cc1 ZINC000001808737 462587670 /nfs/dbraw/zinc/58/76/70/462587670.db2.gz CWOPBJCTIKKORC-VXKCQOAXSA-N 1 0 325.226 2.233 50 30 EEEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2cc(Cl)ccc2OC)n1 ZINC000018193496 463008456 /nfs/dbraw/zinc/00/84/56/463008456.db2.gz JKNXEQIXXRWNLI-UHFFFAOYSA-N 1 0 335.795 2.443 50 30 EEEARO CC1(C)CC(=O)C=C(C(=O)NC[C@H]2CCC[N@H+](Cc3ccco3)C2)O1 ZINC000067773797 463049287 /nfs/dbraw/zinc/04/92/87/463049287.db2.gz XRLYYOLMDGPIGI-CQSZACIVSA-N 1 0 346.427 2.260 50 30 EEEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000095532303 463106377 /nfs/dbraw/zinc/10/63/77/463106377.db2.gz XTWKEHUBTLKLER-CYBMUJFWSA-N 1 0 335.429 2.046 50 30 EEEARO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCCC[C@@H]2Cn2cccn2)cc1 ZINC000106843248 463541484 /nfs/dbraw/zinc/54/14/84/463541484.db2.gz SIJJJVFNOBBWPR-QZTJIDSGSA-N 1 0 340.427 2.049 50 30 EEEARO C=CCc1ccc(OCCOCCN2CC[NH+](CC)CC2)c(OC)c1 ZINC000020406412 519137372 /nfs/dbraw/zinc/13/73/72/519137372.db2.gz ZVRBBVYJVAVGSM-UHFFFAOYSA-N 1 0 348.487 2.457 50 30 EEEARO N#Cc1ccccc1C(=O)N1CC[N@@H+](C2CCCCC2)C[C@@H](O)C1 ZINC000097759495 219055478 /nfs/dbraw/zinc/05/54/78/219055478.db2.gz MOXPCHRVSHBCBW-QGZVFWFLSA-N 1 0 327.428 2.010 50 30 EEEARO N#Cc1ccc(C[N@H+]2CCCN([C@H](C(N)=O)c3ccccc3)CC2)cc1 ZINC000021406959 212223408 /nfs/dbraw/zinc/22/34/08/212223408.db2.gz NBVUOAUSSHTGMW-FQEVSTJZSA-N 1 0 348.450 2.293 50 30 EEEARO CCC[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000020595124 212150332 /nfs/dbraw/zinc/15/03/32/212150332.db2.gz YUCWJGVZDHTFAB-UHFFFAOYSA-N 1 0 346.500 2.465 50 30 EEEARO COC(=O)[C@@H](Cc1ccc(O)c(O)c1)/[NH+]=C/c1ccc(N(C)C)cc1 ZINC000000517863 462568175 /nfs/dbraw/zinc/56/81/75/462568175.db2.gz KKSNBVREMNWMEH-DDLUMYACSA-N 1 0 342.395 2.367 50 30 biogenic EEEARO O=C(C[n+]1cccc(Br)c1)Nc1cccc([N+](=O)[O-])c1 ZINC000001818101 462588087 /nfs/dbraw/zinc/58/80/87/462588087.db2.gz YNTPOUNCVFSLKF-UHFFFAOYSA-O 1 0 337.153 2.284 50 30 EEEARO C=CCOc1c(Cl)cc(C[NH2+]CCN2CCOCC2)cc1OC ZINC000019549936 463019895 /nfs/dbraw/zinc/01/98/95/463019895.db2.gz XDAXZOJNYJHBQK-UHFFFAOYSA-N 1 0 340.851 2.335 50 30 EEEARO N#Cc1ccc(NCC[NH+]2CCN(c3ccc(F)cc3)CC2)nc1 ZINC000029618987 463265757 /nfs/dbraw/zinc/26/57/57/463265757.db2.gz SAISUAKFVVAHHQ-UHFFFAOYSA-N 1 0 325.391 2.326 50 30 EEEARO N#Cc1c(N)nc2c(c1-c1ccc(CO)o1)CC1(CC[NH2+]CC1)CC2 ZINC000071745555 463419586 /nfs/dbraw/zinc/41/95/86/463419586.db2.gz CRSJAKDNSCKONI-UHFFFAOYSA-N 1 0 338.411 2.146 50 30 EEEARO C=CCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000015074341 518919449 /nfs/dbraw/zinc/91/94/49/518919449.db2.gz HLERGTQFAYACJS-GOSISDBHSA-N 1 0 342.487 2.060 50 30 EEEARO C[C@@H]1C[C@@H](OC[C@@H](S)C[NH+]2CCN(CCO)CC2)CC(C)(C)C1 ZINC000020806367 525284967 /nfs/dbraw/zinc/28/49/67/525284967.db2.gz PURXJYWXKBULRX-ZACQAIPSSA-N 1 0 344.565 2.126 50 30 EEEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)NCCc3ccccc3)nn2C)C1 ZINC000014748013 1225938290 /nfs/dbraw/zinc/93/82/90/1225938290.db2.gz GZVVBNIUTBUFRY-INIZCTEOSA-N 1 0 338.455 2.026 50 30 EEEARO C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CC1CCCCC1 ZINC000012029806 799952175 /nfs/dbraw/zinc/95/21/75/799952175.db2.gz XFYZCCBSMUAQIM-QGZVFWFLSA-N 1 0 335.492 2.182 50 30 EEEARO C[C@H](Cc1ccc2c(c1)OCO2)c1c(C#N)c(N)nc2c1C[NH2+]CC2 ZINC000072153877 216041681 /nfs/dbraw/zinc/04/16/81/216041681.db2.gz BFEQPVAMOJEVGO-LLVKDONJSA-N 1 0 336.395 2.256 50 30 EEEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]CC1CC1)C2 ZINC000019595061 212050132 /nfs/dbraw/zinc/05/01/32/212050132.db2.gz GOHMKCMIIPPOEK-HNNXBMFYSA-N 1 0 328.460 2.162 50 30 EEEARO C[N@@H+]1CCC[C@@H](CCC(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000092107988 218122722 /nfs/dbraw/zinc/12/27/22/218122722.db2.gz GLADPXLJRLCIPX-SFHVURJKSA-N 1 0 340.471 2.329 50 30 EEEARO CCSc1ncc(-c2c(C#N)c(N)nc3c2C[N@H+](CC)CC3)cn1 ZINC000072161172 258064518 /nfs/dbraw/zinc/06/45/18/258064518.db2.gz RBCSAIWGUUYYAM-UHFFFAOYSA-N 1 0 340.456 2.482 50 30 EEEARO CC(C)(C)c1ccc(S(=O)(=O)NCC#CC[NH+]2CCCC2)cc1 ZINC000085470557 462550566 /nfs/dbraw/zinc/55/05/66/462550566.db2.gz PWRYVCPSLSRWHC-UHFFFAOYSA-N 1 0 334.485 2.362 50 30 EEEARO C[N@H+]1CC=C(c2noc(CCC(=O)Nc3cccc(C#N)c3)n2)CC1 ZINC000006800221 462705848 /nfs/dbraw/zinc/70/58/48/462705848.db2.gz VDGVBOMZCIOTIL-UHFFFAOYSA-N 1 0 337.383 2.231 50 30 EEEARO C=CCc1ccc(OCCOCCN2CC[NH+](C)CC2)c(OC)c1 ZINC000019370298 463017429 /nfs/dbraw/zinc/01/74/29/463017429.db2.gz TVFZGSMNWCEWPJ-UHFFFAOYSA-N 1 0 334.460 2.067 50 30 EEEARO COC(=O)[C@H](C)C[N@H+](CC(=O)N(C)C(C)(C)C#N)Cc1ccccc1 ZINC000058394351 463592011 /nfs/dbraw/zinc/59/20/11/463592011.db2.gz DWDDDSGHCNUMRN-OAHLLOKOSA-N 1 0 345.443 2.058 50 30 EEEARO N#Cc1cccc(N2CC[N@H+](Cc3cc4ccccc4[nH]3)C[C@H](O)C2)n1 ZINC000225327469 464156007 /nfs/dbraw/zinc/15/60/07/464156007.db2.gz ZWNNFPUTTKVJKK-SFHVURJKSA-N 1 0 347.422 2.118 50 30 EEEARO COc1cccc2cc(C(=O)C[n+]3ccc(N(C)C)cc3)c(=O)oc21 ZINC000002480666 209856935 /nfs/dbraw/zinc/85/69/35/209856935.db2.gz XTINAQIMLIPNAC-UHFFFAOYSA-N 1 0 339.371 2.038 50 30 EEEARO C=CCOc1ccc(C[NH2+]CCCN2CCOCC2)cc1OCC ZINC000020064277 212098578 /nfs/dbraw/zinc/09/85/78/212098578.db2.gz XHKWFHXZHCEVTQ-UHFFFAOYSA-N 1 0 334.460 2.462 50 30 EEEARO C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000012421453 211374665 /nfs/dbraw/zinc/37/46/65/211374665.db2.gz IAFFRPSKIJMCEA-RTBURBONSA-N 1 0 334.435 2.127 50 30 EEEARO N#Cc1ccc(C[NH+]2CCC3(CCC(=O)N(CCCO)C3)CC2)cc1 ZINC000092036929 218107731 /nfs/dbraw/zinc/10/77/31/218107731.db2.gz ANNDUWFZMBGOOC-UHFFFAOYSA-N 1 0 341.455 2.145 50 30 EEEARO N#Cc1ncccc1-c1cccc(C(=O)N[C@H]2C[NH+]3CCC2CC3)c1 ZINC000299767866 258081990 /nfs/dbraw/zinc/08/19/90/258081990.db2.gz WTYDLTAKFWSRSF-IBGZPJMESA-N 1 0 332.407 2.444 50 30 EEEARO N#Cc1ccc(C[N@H+]2CCCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1 ZINC000021406964 212223582 /nfs/dbraw/zinc/22/35/82/212223582.db2.gz NBVUOAUSSHTGMW-HXUWFJFHSA-N 1 0 348.450 2.293 50 30 EEEARO CCN1CC[C@@]2(CN(Cc3ccc(C#N)cc3)CC[N@@H+]2C)CCC1=O ZINC000091452735 218009007 /nfs/dbraw/zinc/00/90/07/218009007.db2.gz RMNCNFVPMMNAIA-HXUWFJFHSA-N 1 0 340.471 2.077 50 30 EEEARO C#Cc1ccc(C[NH+]2CCC(CCC(=O)NCCOC)CC2)cc1 ZINC000012196345 258017261 /nfs/dbraw/zinc/01/72/61/258017261.db2.gz FUSXSWWTYUTMIY-UHFFFAOYSA-N 1 0 328.456 2.423 50 30 EEEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(Cl)cc2Cl)n1 ZINC000018157195 463007980 /nfs/dbraw/zinc/00/79/80/463007980.db2.gz AXMZOGAYVOESLI-UHFFFAOYSA-N 1 0 342.186 2.281 50 30 EEEARO C[NH+](C)CCCn1ccnc1[C@@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000095528526 463105000 /nfs/dbraw/zinc/10/50/00/463105000.db2.gz XUSIKXOKCYQJKQ-MRXNPFEDSA-N 1 0 338.459 2.485 50 30 EEEARO Cc1nc(N2CCC[C@@H](C[N@@H+]3CC[C@H](O)C3)C2)c(Cl)cc1C#N ZINC000585132803 468984973 /nfs/dbraw/zinc/98/49/73/468984973.db2.gz WOXOUUVBUUMOPG-ZFWWWQNUSA-N 1 0 334.851 2.198 50 30 EEEARO C=C(C)COc1ccccc1C[NH2+]CCS(=O)(=O)N1CCCC1 ZINC000055402936 214319838 /nfs/dbraw/zinc/31/98/38/214319838.db2.gz FRZXHZKDSLKGFM-UHFFFAOYSA-N 1 0 338.473 2.157 50 30 EEEARO CCOC(=O)c1ccc[n+](CC(=O)c2cc3ccccc3oc2=O)c1 ZINC000001885539 209802589 /nfs/dbraw/zinc/80/25/89/209802589.db2.gz RUKNLLJCTODDRC-UHFFFAOYSA-N 1 0 338.339 2.140 50 30 EEEARO N#Cc1ccccc1C[NH+]1CCC(C(=O)NC[C@H]2CCCO2)CC1 ZINC000027620352 212569196 /nfs/dbraw/zinc/56/91/96/212569196.db2.gz HFOXTBDFEXXGDM-GOSISDBHSA-N 1 0 327.428 2.065 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccco1 ZINC000019582808 212047712 /nfs/dbraw/zinc/04/77/12/212047712.db2.gz AAPWTUIOZKCYEL-MRXNPFEDSA-N 1 0 340.379 2.420 50 30 EEEARO OC(C#C[C@@]1(O)C[NH+]2CCC1CC2)(c1ccccc1)c1ccccc1 ZINC000001274950 462579316 /nfs/dbraw/zinc/57/93/16/462579316.db2.gz ASIPGOGFAUZXMX-OAQYLSRUSA-N 1 0 333.431 2.383 50 30 EEEARO C=CC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000012381805 462851978 /nfs/dbraw/zinc/85/19/78/462851978.db2.gz SOFNLLORXHVROU-KRWDZBQOSA-N 1 0 334.460 2.159 50 30 EEEARO Cc1csc(C2=C(N)N(C3CC(C)(C)[NH2+]C(C)(C)C3)CC2=O)n1 ZINC000013693051 462901243 /nfs/dbraw/zinc/90/12/43/462901243.db2.gz RYEMXZPQKLCKQE-UHFFFAOYSA-N 1 0 334.489 2.273 50 30 EEEARO N#Cc1c(NC[C@@H]2C[C@@H](O)C[N@H+]2Cc2ccccc2)nc2ccccn12 ZINC000108466302 463605263 /nfs/dbraw/zinc/60/52/63/463605263.db2.gz TYYXDPINLYCDQB-DLBZAZTESA-N 1 0 347.422 2.253 50 30 EEEARO C=CCNC(=O)C[N@H+]1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21 ZINC000244601812 464461718 /nfs/dbraw/zinc/46/17/18/464461718.db2.gz DSCBQIZGQPWKNU-NLWGTHIKSA-N 1 0 328.456 2.441 50 30 EEEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccccc1[N+](=O)[O-] ZINC000328579956 465062256 /nfs/dbraw/zinc/06/22/56/465062256.db2.gz YLFANRUCKZIPAB-SSZFMOIBSA-N 1 0 326.357 2.301 50 30 EEEARO Cc1cccc(N2CC[NH+](CCC(=O)N3CCC[C@H](C#N)C3)CC2)c1 ZINC000095383791 463073665 /nfs/dbraw/zinc/07/36/65/463073665.db2.gz ZSSLGSJBYNPOPN-GOSISDBHSA-N 1 0 340.471 2.269 50 30 EEEARO C=CCc1cc(C[NH+]2CCN(c3ncccn3)CC2)c(O)c(OC)c1 ZINC000024001900 463075851 /nfs/dbraw/zinc/07/58/51/463075851.db2.gz WEJYCNOEXOICCX-UHFFFAOYSA-N 1 0 340.427 2.242 50 30 EEEARO C[C@H]1C[N@H+](C)CC[C@H]1N(C)S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000110625581 463660971 /nfs/dbraw/zinc/66/09/71/463660971.db2.gz OOVKCGHONIAULK-SMDDNHRTSA-N 1 0 341.864 2.172 50 30 EEEARO C[N@@H+]1CCCC[C@H]1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000602048697 469162013 /nfs/dbraw/zinc/16/20/13/469162013.db2.gz ZDEHPIZLMNEPPX-IBGZPJMESA-N 1 0 340.471 2.077 50 30 EEEARO C=CCN1CC2(CCC1=O)CCN(C(=O)C[C@H]1CCCC[N@H+]1C)CC2 ZINC000091663763 218043568 /nfs/dbraw/zinc/04/35/68/218043568.db2.gz QUYWQRCVAZOMPG-QGZVFWFLSA-N 1 0 347.503 2.278 50 30 EEEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000002490442 276255218 /nfs/dbraw/zinc/25/52/18/276255218.db2.gz NWXQZURBJNMWLE-CQSZACIVSA-N 1 0 349.456 2.436 50 30 EEEARO COc1c2c(cc3c1[C@H](C#CC[NH+]1CCCC1)N(C)CC3)OCO2 ZINC000000487090 462566556 /nfs/dbraw/zinc/56/65/56/462566556.db2.gz GBBHOVXMTWFAEM-HNNXBMFYSA-N 1 0 328.412 2.052 50 30 biogenic EEEARO CC[N@@H+]1CCC[C@H]1CNC(=O)CCCOc1ccc(C#N)cc1OC ZINC000032930886 463402927 /nfs/dbraw/zinc/40/29/27/463402927.db2.gz VCRRRQRWAJPWHF-INIZCTEOSA-N 1 0 345.443 2.326 50 30 EEEARO C=CCN1CC[C@@]2(CN(Cc3csc(C)n3)CC[N@H+]2C)CCC1=O ZINC000107419792 463570143 /nfs/dbraw/zinc/57/01/43/463570143.db2.gz UKLRORGXFUPCAP-GOSISDBHSA-N 1 0 348.516 2.136 50 30 EEEARO N#Cc1cccc(C(=O)N2CCCO[C@@H](C[NH+]3CCCCC3)C2)c1 ZINC000670454878 485650226 /nfs/dbraw/zinc/65/02/26/485650226.db2.gz MEGMVLSGMXXODO-SFHVURJKSA-N 1 0 327.428 2.275 50 30 EEEARO C=CCn1c(SCc2cc(=O)[nH]c(C)n2)nnc1C1CC[NH2+]CC1 ZINC000426604508 534444250 /nfs/dbraw/zinc/44/42/50/534444250.db2.gz NWFKSAZKUIOEJO-UHFFFAOYSA-N 1 0 346.460 2.027 50 30 EEEARO C[C@@H](Cc1ccc2c(c1)OCO2)c1c(C#N)c(N)nc2c1C[NH2+]CC2 ZINC000072153876 216042833 /nfs/dbraw/zinc/04/28/33/216042833.db2.gz BFEQPVAMOJEVGO-NSHDSACASA-N 1 0 336.395 2.256 50 30 EEEARO CCCc1n(CC(=O)OCC)c2ccccc2[n+]1CC(=O)OCC ZINC000005567986 210490745 /nfs/dbraw/zinc/49/07/45/210490745.db2.gz WSKLRYISQKMCOB-UHFFFAOYSA-N 1 0 333.408 2.008 50 30 EEEARO COc1ccc(CC(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1OC ZINC000006814227 258052210 /nfs/dbraw/zinc/05/22/10/258052210.db2.gz IHYRJKMZXBVHRU-UHFFFAOYSA-N 1 0 328.368 2.418 50 30 EEEARO Cc1c(C[NH+]2CCC(C(=O)N3CCCCC3)CC2)cc(C#N)n1C ZINC000077440221 462984402 /nfs/dbraw/zinc/98/44/02/462984402.db2.gz VRUVXRYDXZOLCV-UHFFFAOYSA-N 1 0 328.460 2.430 50 30 EEEARO Cc1ccc(C#N)c(N2CCC[C@@H](c3nccn3CC[NH+](C)C)C2)n1 ZINC000095530182 463105734 /nfs/dbraw/zinc/10/57/34/463105734.db2.gz QEHBZBCMICCVHI-QGZVFWFLSA-N 1 0 338.459 2.404 50 30 EEEARO C=CC[NH2+][C@@H]1CCc2c(c(C(=O)N(C)Cc3ccco3)nn2CC)C1 ZINC000014733017 518959006 /nfs/dbraw/zinc/95/90/06/518959006.db2.gz NBJURGKWPPLQSG-CQSZACIVSA-N 1 0 342.443 2.401 50 30 EEEARO OCC#Cc1csc(C[N@@H+]2CCCN(Cc3ccncc3)CC2)c1 ZINC000216274286 241181267 /nfs/dbraw/zinc/18/12/67/241181267.db2.gz FHYHVOBQHVRPFZ-UHFFFAOYSA-N 1 0 341.480 2.195 50 30 EEEARO C=CCN1CC[C@]2(CN(C(=O)OCCCC)CC[N@@H+]2C)CCC1=O ZINC000091603571 218030024 /nfs/dbraw/zinc/03/00/24/218030024.db2.gz GMKUNHKMNPLYEE-SFHVURJKSA-N 1 0 337.464 2.108 50 30 EEEARO C=CCOc1c(Br)cc(C[NH2+]C[C@H](C)O)cc1OC ZINC000002178121 462590452 /nfs/dbraw/zinc/59/04/52/462590452.db2.gz UUZWKXXQNBJPJN-JTQLQIEISA-N 1 0 330.222 2.493 50 30 EEEARO C=CCN1CC[C@@]2(CN(Cc3ccc(C)o3)CC[N@H+]2C)CCC1=O ZINC000107400470 463570595 /nfs/dbraw/zinc/57/05/95/463570595.db2.gz ZEXBHEBLZFWKPD-LJQANCHMSA-N 1 0 331.460 2.273 50 30 EEEARO C=CCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CC[NH2+]CC2)C1=O ZINC000067558921 215161651 /nfs/dbraw/zinc/16/16/51/215161651.db2.gz ZCLFOLWSVSDGOP-LJQANCHMSA-N 1 0 345.418 2.235 50 30 EEEARO N#Cc1ccccc1C[N@H+]1CC[C@H](CNC(=O)c2cccc(N)c2)C1 ZINC000067677235 215182529 /nfs/dbraw/zinc/18/25/29/215182529.db2.gz ZIHPCTDPPHJBAK-OAHLLOKOSA-N 1 0 334.423 2.392 50 30 EEEARO CCn1ccc(C(=O)NC[C@H]2CC[N@H+](Cc3ccccc3C#N)C2)n1 ZINC000067769950 215208453 /nfs/dbraw/zinc/20/84/53/215208453.db2.gz AITOZHUOTICEJQ-OAHLLOKOSA-N 1 0 337.427 2.027 50 30 EEEARO N#Cc1ccccc1C[N@H+]1CC[C@H](CNC(=O)NCc2ccco2)C1 ZINC000067872984 215237960 /nfs/dbraw/zinc/23/79/60/215237960.db2.gz XQBCCRZWTCHQDS-OAHLLOKOSA-N 1 0 338.411 2.473 50 30 EEEARO CO[C@]12CC[N@H+](Cc3ccccc3C#N)[C@H]1C[C@H](OCCO)CC2 ZINC000426711515 241330494 /nfs/dbraw/zinc/33/04/94/241330494.db2.gz WHBYWNLDFLHOTF-CEXWTWQISA-N 1 0 330.428 2.079 50 30 EEEARO COCC[C@H]1C[N@H+](CCCC(=O)Nc2ccc(C#N)cc2)CCO1 ZINC000244691553 243058444 /nfs/dbraw/zinc/05/84/44/243058444.db2.gz JEWYMELXTYVFBG-KRWDZBQOSA-N 1 0 331.416 2.014 50 30 EEEARO N#CCN1CC[NH+](C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000019361936 212021789 /nfs/dbraw/zinc/02/17/89/212021789.db2.gz MTTNAOBRLSUTDB-QGZVFWFLSA-N 1 0 348.450 2.297 50 30 EEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1F ZINC000020080698 258057389 /nfs/dbraw/zinc/05/73/89/258057389.db2.gz VLXONQXPWWLGHO-INIZCTEOSA-N 1 0 334.391 2.452 50 30 EEEARO CC(C)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)[NH+]1CCN(C)CC1 ZINC000012793977 462868797 /nfs/dbraw/zinc/86/87/97/462868797.db2.gz GOGPKICZQURWLM-KRWDZBQOSA-N 1 0 331.420 2.150 50 30 EEEARO C=C(C)C[NH+]1CCN(C[C@@H](O)Cn2cc(C=O)c3ccccc32)CC1 ZINC000019891688 463022312 /nfs/dbraw/zinc/02/23/12/463022312.db2.gz OZDKIMFNGGSLPQ-GOSISDBHSA-N 1 0 341.455 2.008 50 30 EEEARO C=CCN1CC[C@@]2(CN(Cc3ccncc3C)CC[N@H+]2C)CCC1=O ZINC000107414316 463570369 /nfs/dbraw/zinc/57/03/69/463570369.db2.gz YYUZPMVVCAVDTK-HXUWFJFHSA-N 1 0 342.487 2.075 50 30 EEEARO C[C@@H]1C[C@H](OC[C@@H](S)C[NH+]2CCN(CCO)CC2)CC(C)(C)C1 ZINC000020806377 525458034 /nfs/dbraw/zinc/45/80/34/525458034.db2.gz PURXJYWXKBULRX-IKGGRYGDSA-N 1 0 344.565 2.126 50 30 EEEARO CC[NH+](CC)CCC[C@@H](C)NC(=O)N1CCCn2nc(C#N)cc2C1 ZINC000426648234 535519286 /nfs/dbraw/zinc/51/92/86/535519286.db2.gz ZZYCCVSPBKRSMW-OAHLLOKOSA-N 1 0 346.479 2.181 50 30 EEEARO Cc1ccc([C@@H]2CN(C(=O)c3ccc(C#N)nc3)C[C@H]2[NH+](C)C)cc1 ZINC000095517031 1369709190 /nfs/dbraw/zinc/70/91/90/1369709190.db2.gz ABWAHQMQBNWGPM-RBUKOAKNSA-N 1 0 334.423 2.432 50 30 EEEARO CSCC[NH+]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000952990650 796161853 /nfs/dbraw/zinc/16/18/53/796161853.db2.gz WVVDJTOKXSFSFG-UHFFFAOYSA-N 1 0 332.513 2.290 50 30 EEEARO C=CCOc1cccc(C[N@H+]2C[C@@H](Cc3cc(C)n[nH]3)[C@H](O)C2)c1 ZINC001529120827 1121326206 /nfs/dbraw/zinc/32/62/06/1121326206.db2.gz NDNZYYMGTBPJCU-VQIMIIECSA-N 1 0 327.428 2.318 50 30 EEEARO C[NH+](C)[C@H](CNS(=O)(=O)c1cccc(C#N)c1)C1CCCCC1 ZINC000032927472 202243023 /nfs/dbraw/zinc/24/30/23/202243023.db2.gz BITOYBIUZHABMA-QGZVFWFLSA-N 1 0 335.473 2.347 50 30 EEEARO N#Cc1ccsc1NC(=O)c1cccc(C[N@H+]2CC[C@H](O)C2)c1 ZINC000067884915 202944625 /nfs/dbraw/zinc/94/46/25/202944625.db2.gz KUXDERWFKJUYJC-HNNXBMFYSA-N 1 0 327.409 2.439 50 30 EEEARO C=CC[C@]1(CO)CCC[N@H+](CC(=O)NCCc2ccc(F)cc2)C1 ZINC000091952028 218095111 /nfs/dbraw/zinc/09/51/11/218095111.db2.gz RKCRSDCFVVQGNL-IBGZPJMESA-N 1 0 334.435 2.135 50 30 EEEARO CC(C)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)[NH+]1CCN(C)CC1 ZINC000012793971 207250584 /nfs/dbraw/zinc/25/05/84/207250584.db2.gz GOGPKICZQURWLM-QGZVFWFLSA-N 1 0 331.420 2.150 50 30 EEEARO N#Cc1c[nH]c(C(=O)N2CCC[N@@H+](C3Cc4ccccc4C3)CC2)c1 ZINC000299797155 258101215 /nfs/dbraw/zinc/10/12/15/258101215.db2.gz PVPVHYDNVKXWOI-UHFFFAOYSA-N 1 0 334.423 2.202 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccco1 ZINC000004310916 462630091 /nfs/dbraw/zinc/63/00/91/462630091.db2.gz SSKRIXNULBXLGH-UYTDBDHRSA-N 1 0 340.379 2.263 50 30 EEEARO Cc1ncc2c(c1C#N)CC[N@@H+](CCC(=O)N1CCC[C@H](C)C1)C2 ZINC000065369892 462758643 /nfs/dbraw/zinc/75/86/43/462758643.db2.gz WQMYOIWEWLYENR-AWEZNQCLSA-N 1 0 326.444 2.268 50 30 EEEARO CCCCN(CC#Cc1ccccc1)C(=O)C[C@@H]1CN(C)CC[N@@H+]1C ZINC000065397703 462764399 /nfs/dbraw/zinc/76/43/99/462764399.db2.gz QTWZLGMPEHNETF-HXUWFJFHSA-N 1 0 341.499 2.303 50 30 EEEARO C=CCc1cc(OC)ccc1OCCOCCN1CC[NH+](C)CC1 ZINC000022309624 463048473 /nfs/dbraw/zinc/04/84/73/463048473.db2.gz GOROSMJECOSLQN-UHFFFAOYSA-N 1 0 334.460 2.067 50 30 EEEARO C#Cc1ccc(CN2CCN(Cc3cccc(C)n3)[C@H](CCO)C2)cc1 ZINC000105625404 463457483 /nfs/dbraw/zinc/45/74/83/463457483.db2.gz BHLIWGMRMOADDY-JOCHJYFZSA-N 1 0 349.478 2.440 50 30 EEEARO Cc1nnc(CCNC(=O)N2CCC[N@@H+](C3CCCC3)CC2)s1 ZINC000329745258 465422733 /nfs/dbraw/zinc/42/27/33/465422733.db2.gz RDBPDKXEGIEGFY-UHFFFAOYSA-N 1 0 337.493 2.253 50 30 EEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(OC)cc2OC)cc1 ZINC000004723523 523371167 /nfs/dbraw/zinc/37/11/67/523371167.db2.gz PLDKWYQHEGRGFF-UHFFFAOYSA-N 1 0 330.340 2.190 50 30 EEEARO C#CCOc1ccc(C(=O)c2ccc(OCCOCC[NH3+])cc2)cc1 ZINC000685965950 539991014 /nfs/dbraw/zinc/99/10/14/539991014.db2.gz KXFOOVXWBVYUIH-UHFFFAOYSA-N 1 0 339.391 2.284 50 30 EEEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](CC(=O)NCc2ccccc2)C1 ZINC000065512098 201155273 /nfs/dbraw/zinc/15/52/73/201155273.db2.gz NJNNXTYDPFNQML-KRWDZBQOSA-N 1 0 349.438 2.003 50 30 EEEARO Cn1cc(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)c(-c2ccccc2)n1 ZINC000071419091 203095130 /nfs/dbraw/zinc/09/51/30/203095130.db2.gz FWOKQFANCGAJPR-CYBMUJFWSA-N 1 0 344.422 2.419 50 30 EEEARO CCC#CC[NH+]1CCC(c2nnc(Cn3ccnc3C)n2CC)CC1 ZINC000091830064 218073269 /nfs/dbraw/zinc/07/32/69/218073269.db2.gz WAOUPTPVERPYIM-UHFFFAOYSA-N 1 0 340.475 2.444 50 30 EEEARO CN1C[C@@H]2CC[C@H](CC1=O)[N@@H+]2Cc1ccc(C#CC(C)(C)O)s1 ZINC000067934683 463069694 /nfs/dbraw/zinc/06/96/94/463069694.db2.gz NYCOUPLOTKOVLC-KGLIPLIRSA-N 1 0 332.469 2.066 50 30 EEEARO C=CCOc1cccc(C[N@@H+]2C[C@@H](Cc3cnccn3)[C@H](O)C2)c1 ZINC001529113021 1121322431 /nfs/dbraw/zinc/32/24/31/1121322431.db2.gz WTADOAAYCWKARS-VQIMIIECSA-N 1 0 325.412 2.077 50 30 EEEARO COc1nc2ccn(CCCC[NH+]3CCCC3)c(=O)c2cc1C#N ZINC000067688368 202926414 /nfs/dbraw/zinc/92/64/14/202926414.db2.gz QRUFOERBJFNWPT-UHFFFAOYSA-N 1 0 326.400 2.153 50 30 EEEARO N#Cc1ccc(C(=O)N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)cn1 ZINC000072162661 203177181 /nfs/dbraw/zinc/17/71/81/203177181.db2.gz SIMUYVDMWYCAGL-HXUWFJFHSA-N 1 0 346.434 2.269 50 30 EEEARO CC[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1 ZINC000019902587 212081604 /nfs/dbraw/zinc/08/16/04/212081604.db2.gz NWBQZFLOWPDTGP-CYBMUJFWSA-N 1 0 346.500 2.321 50 30 EEEARO C[N@@H+]1CCc2nc(SCC(N)=O)c(C#N)c(-c3ccccc3)c2C1 ZINC000019889353 290255111 /nfs/dbraw/zinc/25/51/11/290255111.db2.gz KZGHKCXVPTVJLA-UHFFFAOYSA-N 1 0 338.436 2.186 50 30 EEEARO COc1ccc(NC(=O)C[n+]2cn(C)c3ccccc32)cc1OC ZINC000003375706 462617470 /nfs/dbraw/zinc/61/74/70/462617470.db2.gz LPRFAWGNWYEQBX-UHFFFAOYSA-O 1 0 326.376 2.122 50 30 EEEARO COc1cc[nH+]c(N2CCN(C(=O)c3ccc(C#N)cc3C)CC2)c1 ZINC000120790308 463039358 /nfs/dbraw/zinc/03/93/58/463039358.db2.gz BIXVOQBNZBKFER-UHFFFAOYSA-N 1 0 336.395 2.233 50 30 EEEARO COC1=C(OC)[C@]2(O)[C@@H](C)CC[C@]2(C[N@H+](C)Cc2ccccc2)C1=O ZINC000071786749 463424640 /nfs/dbraw/zinc/42/46/40/463424640.db2.gz GYDJYCYBTQPWQH-PNHOKKKMSA-N 1 0 345.439 2.353 50 30 EEEARO N#Cc1ccc(C[N@H+]2CCCN(C(=O)Cc3cccnc3)CC2)cc1 ZINC000264793998 464466830 /nfs/dbraw/zinc/46/68/30/464466830.db2.gz XZLFSLJQUGEEMJ-UHFFFAOYSA-N 1 0 334.423 2.230 50 30 EEEARO N#Cc1ccc(NC[C@@H]2CC[N@@H+](Cc3ccc4c(c3)OC(=O)C4)C2)nc1 ZINC000065502606 201156208 /nfs/dbraw/zinc/15/62/08/201156208.db2.gz SFYVOMPWTYNEMC-INIZCTEOSA-N 1 0 348.406 2.349 50 30 EEEARO Cc1cc(C)n(C[C@@H](C)[NH2+]C2CCN(c3ncccc3C#N)CC2)n1 ZINC000067472829 132811754 /nfs/dbraw/zinc/81/17/54/132811754.db2.gz BNKYWFMMBUXAEY-OAHLLOKOSA-N 1 0 338.459 2.414 50 30 EEEARO C[C@H](C1CC1)[N@H+](C)CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000110707278 463662783 /nfs/dbraw/zinc/66/27/83/463662783.db2.gz BPPUYJRWLAJTKN-GDBMZVCRSA-N 1 0 346.500 2.187 50 30 EEEARO Cc1nc(N2CCC[C@@H](C[N@@H+]3CC[C@@H](O)C3)C2)c(Cl)cc1C#N ZINC000585132800 468984360 /nfs/dbraw/zinc/98/43/60/468984360.db2.gz WOXOUUVBUUMOPG-DZGCQCFKSA-N 1 0 334.851 2.198 50 30 EEEARO C=CCC(=O)N1CCC[C@H]([NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000012306109 211340435 /nfs/dbraw/zinc/34/04/35/211340435.db2.gz UDPVNLXOIMFUFQ-SFHVURJKSA-N 1 0 343.471 2.384 50 30 EEEARO C[N@@H+]1CCc2nc(CC3CC3)nc(N3CCC[C@H](C#N)C3)c2CC1 ZINC000072418584 290254193 /nfs/dbraw/zinc/25/41/93/290254193.db2.gz ZWEYXYRDNDRBLE-OAHLLOKOSA-N 1 0 325.460 2.199 50 30 EEEARO C=CCN1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1c(C)cccc1C ZINC000005006471 462643374 /nfs/dbraw/zinc/64/33/74/462643374.db2.gz HBFJVUYOEDXNTI-IBGZPJMESA-O 1 0 336.415 2.299 50 30 EEEARO N#Cc1ccccc1C(=O)N1C[C@H](CO)[C@H](C[NH+]2CCCCCC2)C1 ZINC000091645900 462895867 /nfs/dbraw/zinc/89/58/67/462895867.db2.gz CCRQKCYXXOENPG-QZTJIDSGSA-N 1 0 341.455 2.115 50 30 EEEARO N#Cc1ccc(OCC(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000014093146 462909883 /nfs/dbraw/zinc/90/98/83/462909883.db2.gz XXXMTDOVEIOIQL-QGZVFWFLSA-N 1 0 339.395 2.483 50 30 EEEARO COc1ccc([C@H]2N=C(Nc3ccccc3)NC(=[NH2+])N2)cc1OC ZINC000019798672 463023028 /nfs/dbraw/zinc/02/30/28/463023028.db2.gz MAEYMGYDYJVMAQ-OAHLLOKOSA-N 1 0 325.372 2.107 50 30 EEEARO C=CCn1c(C[NH3+])nnc1SCc1cnc(C(F)(F)F)nc1C ZINC000534656086 468271077 /nfs/dbraw/zinc/27/10/77/468271077.db2.gz NVOQRJLJSFFRSE-UHFFFAOYSA-N 1 0 344.366 2.332 50 30 EEEARO Cc1ccc(OCC(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004680444 525398147 /nfs/dbraw/zinc/39/81/47/525398147.db2.gz WHNAADUFCFLBQK-UHFFFAOYSA-N 1 0 343.339 2.340 50 30 EEEARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=S)Nc2ccccc2)CC1 ZINC000004574634 210224303 /nfs/dbraw/zinc/22/43/03/210224303.db2.gz NPDXCFQPPNEZMB-UHFFFAOYSA-N 1 0 346.500 2.410 50 30 EEEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000018068068 201991947 /nfs/dbraw/zinc/99/19/47/201991947.db2.gz CDECIFSKOZYFFG-ZDUSSCGKSA-N 1 0 335.429 2.046 50 30 EEEARO Cc1ccc(C2(O)CC[NH+](Cc3cc(C#CCO)cs3)CC2)nc1 ZINC000067740532 202306660 /nfs/dbraw/zinc/30/66/60/202306660.db2.gz NNCVAZMLZHUFAQ-UHFFFAOYSA-N 1 0 342.464 2.279 50 30 EEEARO Cc1c(Cl)cccc1S(=O)(=O)NCC#CC[NH+]1CCCC1 ZINC000075164719 202377139 /nfs/dbraw/zinc/37/71/39/202377139.db2.gz XYURQWPOSAKJNG-UHFFFAOYSA-N 1 0 326.849 2.026 50 30 EEEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)cc1OC ZINC000328579825 465062577 /nfs/dbraw/zinc/06/25/77/465062577.db2.gz AUASQXFQXHOCTO-JXAWBTAJSA-N 1 0 341.412 2.410 50 30 EEEARO Cc1ccc(C[N@@H+]2CCN(c3ncccc3C#N)C[C@H]2CCO)cc1 ZINC000107012003 463555675 /nfs/dbraw/zinc/55/56/75/463555675.db2.gz UBHDLVWRZSGINV-LJQANCHMSA-N 1 0 336.439 2.335 50 30 EEEARO C=CCn1c(SCc2nc(CC)no2)nnc1C1CC[NH2+]CC1 ZINC000426550109 534444801 /nfs/dbraw/zinc/44/48/01/534444801.db2.gz XLWAYJLSWADKQE-UHFFFAOYSA-N 1 0 334.449 2.169 50 30 EEEARO N#Cc1ccc(C[NH+]2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1 ZINC000027613001 202157498 /nfs/dbraw/zinc/15/74/98/202157498.db2.gz VBXKCFUMLJZUCA-SFHVURJKSA-N 1 0 327.428 2.065 50 30 EEEARO N#Cc1cccnc1N1CCC(Nc2cc([C@H]3C[C@H]([NH3+])C3)ncn2)CC1 ZINC000243901439 243033922 /nfs/dbraw/zinc/03/39/22/243033922.db2.gz BBLWPVHLMKYHFB-SHTZXODSSA-N 1 0 349.442 2.029 50 30 EEEARO CN(C)Cc1nnc([C@@H]2CCC[N@H+](Cc3ccc(C#N)cc3)C2)n1C ZINC000072462935 203228060 /nfs/dbraw/zinc/22/80/60/203228060.db2.gz ZGHDYAAUPHXDSR-QGZVFWFLSA-N 1 0 338.459 2.128 50 30 EEEARO COC(=O)c1cc(C#N)c(N2CC([N@@H+]3CCCC[C@H]3C)C2)nc1C ZINC000077394164 203386689 /nfs/dbraw/zinc/38/66/89/203386689.db2.gz LWBKGEQUFOTQOO-GFCCVEGCSA-N 1 0 328.416 2.111 50 30 EEEARO N#Cc1ccccc1-c1ccc(C[N@@H+]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3C2)o1 ZINC000216006469 258072447 /nfs/dbraw/zinc/07/24/47/258072447.db2.gz PDJZIDBJWYZBBJ-QXGSTGNESA-N 1 0 338.407 2.382 50 30 EEEARO N#Cc1c(N)nc2c(c1-c1ccc(-n3cccn3)cc1)C[C@H]([NH3+])CC2 ZINC000071753554 294863779 /nfs/dbraw/zinc/86/37/79/294863779.db2.gz PBMFFWHZCHDVGA-CYBMUJFWSA-N 1 0 330.395 2.204 50 30 EEEARO C#CCOc1c(Br)cc(C[NH2+][C@@H](CC)CO)cc1OC ZINC000002890543 462606758 /nfs/dbraw/zinc/60/67/58/462606758.db2.gz PJSBGIDOOWNTTL-LBPRGKRZSA-N 1 0 342.233 2.330 50 30 EEEARO C[NH+](C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2 ZINC000006764555 462704483 /nfs/dbraw/zinc/70/44/83/462704483.db2.gz PTWJPAUSIFDETI-UHFFFAOYSA-N 1 0 346.500 2.322 50 30 EEEARO COc1ccc(C[N@H+](C)C[C@@H](O)COc2ccc(C#N)cc2)cc1 ZINC000007015366 462716372 /nfs/dbraw/zinc/71/63/72/462716372.db2.gz FUQIRSQYQJKZCS-QGZVFWFLSA-N 1 0 326.396 2.439 50 30 EEEARO COCCC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000012659891 462862211 /nfs/dbraw/zinc/86/22/11/462862211.db2.gz MUTNTWORRQUWBW-GJWPJNNNSA-N 1 0 337.460 2.140 50 30 biogenic EEEARO Cc1nc(NC(=[NH2+])Nc2ccccc2C(F)(F)F)[nH]c(=O)c1C ZINC000013634115 462898300 /nfs/dbraw/zinc/89/83/00/462898300.db2.gz MCENUUBCWNVVRF-UHFFFAOYSA-N 1 0 325.294 2.464 50 30 EEEARO Cc1ccc(C#N)c(N2CCC(c3nccn3CC[NH+](C)C)CC2)n1 ZINC000091892861 462912321 /nfs/dbraw/zinc/91/23/21/462912321.db2.gz DBSXARAYRLDFRQ-UHFFFAOYSA-N 1 0 338.459 2.404 50 30 EEEARO NC(=[NH2+])Nc1ccc(C(=O)C(=O)c2ccc(Br)cc2)cc1 ZINC000049131978 462956277 /nfs/dbraw/zinc/95/62/77/462956277.db2.gz MTEDXLKQKSFNLZ-UHFFFAOYSA-N 1 0 346.184 2.420 50 30 in-vitro EEEARO CCc1cc(C#N)ccc1NC(=O)NCC1([NH+](C)C)CCOCC1 ZINC000095506493 463097733 /nfs/dbraw/zinc/09/77/33/463097733.db2.gz GVOVUPSCVBSLQG-UHFFFAOYSA-N 1 0 330.432 2.353 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccco1 ZINC000019927991 521759504 /nfs/dbraw/zinc/75/95/04/521759504.db2.gz YUFVNRWACPEGDV-AWEZNQCLSA-N 1 0 330.340 2.013 50 30 EEEARO CCC[C@@H]1CN(c2nc(C)c(C(=O)OC)cc2C#N)C[C@H]1[NH+](C)C ZINC000082136837 217474472 /nfs/dbraw/zinc/47/44/72/217474472.db2.gz UNSPFPGBWNWXKV-CZUORRHYSA-N 1 0 330.432 2.215 50 30 EEEARO COc1ccc(C(=[NH2+])NOC(=O)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000013543730 258056106 /nfs/dbraw/zinc/05/61/06/258056106.db2.gz ZZVRBIHQQFQQHM-UHFFFAOYSA-N 1 0 329.312 2.389 50 30 EEEARO N#Cc1ncccc1-c1cccc(C(=O)N[C@@H]2C[NH+]3CCC2CC3)c1 ZINC000299767867 258082063 /nfs/dbraw/zinc/08/20/63/258082063.db2.gz WTYDLTAKFWSRSF-LJQANCHMSA-N 1 0 332.407 2.444 50 30 EEEARO CSCC(=O)N[C@H]1C[N@H+](Cc2cccc(C#N)c2)C[C@@H]1C(C)C ZINC000091663287 462896893 /nfs/dbraw/zinc/89/68/93/462896893.db2.gz PLMUWACLVBWENY-SJORKVTESA-N 1 0 331.485 2.494 50 30 EEEARO C=CCSc1nc2ccccc2n1C[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000025605901 463131761 /nfs/dbraw/zinc/13/17/61/463131761.db2.gz KNAWYLGWNINYFP-ZDUSSCGKSA-N 1 0 330.457 2.469 50 30 EEEARO Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)o1 ZINC000004310989 525983470 /nfs/dbraw/zinc/98/34/70/525983470.db2.gz JECOAYQDJMYPGF-IDTYTIONSA-N 1 0 344.367 2.164 50 30 EEEARO C=CCN1CC[C@@]2(C[N@@H+](CCCCCF)CCN2C)CCC1=O ZINC000216647665 564076803 /nfs/dbraw/zinc/07/68/03/564076803.db2.gz HDZDGQXKHRHYCZ-GOSISDBHSA-N 1 0 325.472 2.311 50 30 EEEARO C=C(C)C[NH+]1CCC(NC(=O)N2CCC(Cn3cccn3)CC2)CC1 ZINC000125978460 222634568 /nfs/dbraw/zinc/63/45/68/222634568.db2.gz DSEZDVYUNDFNHB-UHFFFAOYSA-N 1 0 345.491 2.345 50 30 EEEARO CN1CCN(CN2c3ccccc3C(=NNc3ccccc3)C2=O)CC1 ZINC000100912347 219110870 /nfs/dbraw/zinc/11/08/70/219110870.db2.gz XKQQYXUSSLZFDZ-QOCHGBHMSA-N 1 0 349.438 2.054 50 30 EEEARO Cc1ncc(C[N@@H+]2CC[C@H](Nc3nccnc3C#N)[C@@H](C)C2)s1 ZINC000110613686 220048684 /nfs/dbraw/zinc/04/86/84/220048684.db2.gz BOWLQIKOJRTRTF-FZMZJTMJSA-N 1 0 328.445 2.436 50 30 EEEARO C=CCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CC[NH2+]CC2 ZINC000299769955 465885634 /nfs/dbraw/zinc/88/56/34/465885634.db2.gz NJUSUHAAWXTAOS-MSOLQXFVSA-N 1 0 346.496 2.413 50 30 EEEARO C=CCC[C@H](O)C[N@@H+](CCN1CCOCC1)Cc1ccccc1C ZINC000036104394 518723295 /nfs/dbraw/zinc/72/32/95/518723295.db2.gz POABJMJOZYWXPF-FQEVSTJZSA-N 1 0 332.488 2.456 50 30 EEEARO C=CCn1c(CN2CCC[C@](CO)(C[NH+](C)C)C2)nc2ccccc21 ZINC000215846710 534441171 /nfs/dbraw/zinc/44/11/71/534441171.db2.gz FCYZVONCECRFJC-FQEVSTJZSA-N 1 0 342.487 2.358 50 30 EEEARO C=CCn1c(SCc2ccn(CC)n2)nnc1C1CC[NH2+]CC1 ZINC000426698272 534444296 /nfs/dbraw/zinc/44/42/96/534444296.db2.gz NXTWVNZEEDEDJI-UHFFFAOYSA-N 1 0 332.477 2.440 50 30 EEEARO COc1ccc(C(=[NH2+])NOC(=O)c2c(OC)cccc2OC)cc1 ZINC000013800686 523368459 /nfs/dbraw/zinc/36/84/59/523368459.db2.gz SFIRJBSBDKYHFA-UHFFFAOYSA-N 1 0 330.340 2.190 50 30 biogenic EEEARO C=CCOc1cccc(C(=O)NCC[C@@H](C)[NH+]2CCN(C)CC2)c1 ZINC000952961356 796078023 /nfs/dbraw/zinc/07/80/23/796078023.db2.gz IVUPZGQWUMZOIU-MRXNPFEDSA-N 1 0 331.460 2.007 50 30 EEEARO C=CCc1cc(C[NH2+]CCN2CCC[C@@H](C(N)=O)C2)ccc1OCC ZINC000055413478 214321309 /nfs/dbraw/zinc/32/13/09/214321309.db2.gz LUGYQIOTJBSRFE-GOSISDBHSA-N 1 0 345.487 2.101 50 30 EEEARO C=CC[C@@]1(CO)CCC[N@H+](CC(=O)NCCc2ccc(F)cc2)C1 ZINC000091952033 218094445 /nfs/dbraw/zinc/09/44/45/218094445.db2.gz RKCRSDCFVVQGNL-LJQANCHMSA-N 1 0 334.435 2.135 50 30 EEEARO C[N@H+](Cc1cc(C#N)ccn1)CC1(N2CCOCC2)CCCCC1 ZINC000299790885 258097012 /nfs/dbraw/zinc/09/70/12/258097012.db2.gz CTMNNFADQWYEJS-UHFFFAOYSA-N 1 0 328.460 2.420 50 30 EEEARO CN(C)Cc1nnc(C2CC[NH+](Cc3ccc(C#N)cc3)CC2)n1C ZINC000077357452 462973107 /nfs/dbraw/zinc/97/31/07/462973107.db2.gz UBIRJGSUPNVIDL-UHFFFAOYSA-N 1 0 338.459 2.128 50 30 EEEARO C[C@H](C(=O)[C@H](C#N)C(=O)NC1CCCC1)N1CCc2ccccc2C1 ZINC000101831591 463382631 /nfs/dbraw/zinc/38/26/31/463382631.db2.gz ZBZQSMAWLHGNEC-KDOFPFPSSA-N 1 0 339.439 2.201 50 30 EEEARO COc1ccc(C(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1[N+](=O)[O-] ZINC000004906760 523767886 /nfs/dbraw/zinc/76/78/86/523767886.db2.gz YDETVOOIRJJJJB-UHFFFAOYSA-N 1 0 329.312 2.389 50 30 EEEARO O=C(c1ccco1)N1CCC[C@H]([NH2+]Cc2ccc(C#CCO)s2)C1 ZINC000952975972 796120880 /nfs/dbraw/zinc/12/08/80/796120880.db2.gz KRJYBHLDKBQZSX-AWEZNQCLSA-N 1 0 344.436 2.079 50 30 EEEARO COc1nc2ccn(CCNc3cc[nH+]cc3C)c(=O)c2cc1C#N ZINC000067934223 215252702 /nfs/dbraw/zinc/25/27/02/215252702.db2.gz RQQQDMVRCUUPKD-UHFFFAOYSA-N 1 0 335.367 2.092 50 30 EEEARO C=CCOC[C@@H](O)C[N@@H+](CC)C[C@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000036146643 213073245 /nfs/dbraw/zinc/07/32/45/213073245.db2.gz STGLJSQJJUXKBB-FUHWJXTLSA-N 1 0 348.443 2.074 50 30 EEEARO Cc1c(C[NH2+]CC2(N3CCCCC3)CCOCC2)cc(C#N)n1C ZINC000111403920 463678182 /nfs/dbraw/zinc/67/81/82/463678182.db2.gz FWZONMYZCOWXJT-UHFFFAOYSA-N 1 0 330.476 2.330 50 30 EEEARO C=CCN(Cc1ccccc1OCC)C(=O)C[C@H]1CN(C)CC[N@@H+]1C ZINC000055392840 518788095 /nfs/dbraw/zinc/78/80/95/518788095.db2.gz FNOROEFVXINHJC-SFHVURJKSA-N 1 0 345.487 2.236 50 30 EEEARO COc1ccc(CC(=[NH2+])NOC(=O)COc2ccccc2C)cc1 ZINC000004191813 523865607 /nfs/dbraw/zinc/86/56/07/523865607.db2.gz KVHBPRIKVFCREU-UHFFFAOYSA-N 1 0 328.368 2.441 50 30 EEEARO C#CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000067194129 215122768 /nfs/dbraw/zinc/12/27/68/215122768.db2.gz KXXKZFLVEALVKA-UHFFFAOYSA-N 1 0 338.427 2.175 50 30 EEEARO Cc1c(C[N@@H+]2CCCC[C@H]2CCN2CCOCC2)cc(C#N)n1C ZINC000077505629 462996976 /nfs/dbraw/zinc/99/69/76/462996976.db2.gz MXXNYLGHJZXLDA-SFHVURJKSA-N 1 0 330.476 2.282 50 30 EEEARO COCCN1C[C@@H](C[NH+]2CCC(C#N)(c3ccccc3)CC2)CC1=O ZINC000299780938 465886074 /nfs/dbraw/zinc/88/60/74/465886074.db2.gz BHKWILSKNCMCNF-QGZVFWFLSA-N 1 0 341.455 2.039 50 30 EEEARO C=CCOc1cccc(C(=O)NCC[C@H](C)[NH+]2CCN(C)CC2)c1 ZINC000952961355 796077920 /nfs/dbraw/zinc/07/79/20/796077920.db2.gz IVUPZGQWUMZOIU-INIZCTEOSA-N 1 0 331.460 2.007 50 30 EEEARO C=CC[NH2+]CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2=O ZINC000003902226 210088719 /nfs/dbraw/zinc/08/87/19/210088719.db2.gz OOHIKMIVYGTQMJ-UHFFFAOYSA-N 1 0 336.413 2.158 50 30 EEEARO CCn1cc(C(=O)NC[C@H]2CC[N@H+](Cc3ccccc3C#N)C2)cn1 ZINC000067946319 215255582 /nfs/dbraw/zinc/25/55/82/215255582.db2.gz DVZLMZVQTMLSGI-OAHLLOKOSA-N 1 0 337.427 2.027 50 30 EEEARO Cc1[nH]c2ccc(C#N)cc2c1CCNc1ncnc2c1CC[NH2+]CC2 ZINC000072430690 216224263 /nfs/dbraw/zinc/22/42/63/216224263.db2.gz HYIDUHAJWMCSKC-UHFFFAOYSA-N 1 0 346.438 2.481 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccco1 ZINC000019582804 212047412 /nfs/dbraw/zinc/04/74/12/212047412.db2.gz AAPWTUIOZKCYEL-INIZCTEOSA-N 1 0 340.379 2.420 50 30 EEEARO C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000012421452 211374524 /nfs/dbraw/zinc/37/45/24/211374524.db2.gz IAFFRPSKIJMCEA-MOPGFXCFSA-N 1 0 334.435 2.127 50 30 EEEARO Cc1cc(C)c(C#N)c(N2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)n1 ZINC000091830841 218072919 /nfs/dbraw/zinc/07/29/19/218072919.db2.gz FTVAXXPNPCRZSM-IAGOWNOFSA-N 1 0 328.460 2.101 50 30 EEEARO CCOc1cc(C=NNC(N)=[NH2+])ccc1OCc1ccccc1C#N ZINC000001410745 462581101 /nfs/dbraw/zinc/58/11/01/462581101.db2.gz BNYMCEVZEVIVNS-SSDVNMTOSA-N 1 0 337.383 2.353 50 30 EEEARO C[C@H](C(=O)c1ccc(Br)cc1)[n+]1cccc(C(N)=O)c1 ZINC000003131056 462611271 /nfs/dbraw/zinc/61/12/71/462611271.db2.gz DKNFWYVTQRLPPO-SNVBAGLBSA-O 1 0 334.193 2.279 50 30 EEEARO CC(C)[NH+](CC#CCNS(=O)(=O)c1cc(F)ccc1F)C(C)C ZINC000075164565 462689702 /nfs/dbraw/zinc/68/97/02/462689702.db2.gz GLPCYGIXQXGBCB-UHFFFAOYSA-N 1 0 344.427 2.365 50 30 EEEARO C=CCN1CC[N@@H+](Cc2ccc(C#CC(C)(C)O)cc2)CCC1=O ZINC000014878809 462934109 /nfs/dbraw/zinc/93/41/09/462934109.db2.gz RZSVMQIXCJVEGV-UHFFFAOYSA-N 1 0 326.440 2.029 50 30 EEEARO CCc1cc(C(=O)NC[C@@H]2CC[N@H+](Cc3cccc(C#N)c3)C2)on1 ZINC000067757747 215206868 /nfs/dbraw/zinc/20/68/68/215206868.db2.gz FKWWEWHHLYVCAJ-INIZCTEOSA-N 1 0 338.411 2.361 50 30 EEEARO Cc1cc(=O)oc2cc(OC(=O)c3ccc(NC(N)=[NH2+])cc3)ccc12 ZINC000006069641 210584212 /nfs/dbraw/zinc/58/42/12/210584212.db2.gz AHAAYVQLZJYEOX-UHFFFAOYSA-N 1 0 337.335 2.226 50 30 EEEARO Cc1ccc2oc(=O)n(CCC(=[NH2+])NOC(=O)c3cccs3)c2c1 ZINC000004333542 524087135 /nfs/dbraw/zinc/08/71/35/524087135.db2.gz OHLWNCFOPKSQKJ-UHFFFAOYSA-N 1 0 345.380 2.484 50 30 EEEARO CC(C)[N@@H+]1CCC[C@@H](CCNS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000067783792 215210926 /nfs/dbraw/zinc/21/09/26/215210926.db2.gz AEGJMERTCQUJLZ-INIZCTEOSA-N 1 0 335.473 2.347 50 30 EEEARO N#CC1(c2ccccc2)CCN(c2ncnc3c2CC[NH2+]CC3)CC1 ZINC000072424525 216214613 /nfs/dbraw/zinc/21/46/13/216214613.db2.gz SLJNFSFWXQJXRK-UHFFFAOYSA-N 1 0 333.439 2.227 50 30 EEEARO C=CC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012421373 211374862 /nfs/dbraw/zinc/37/48/62/211374862.db2.gz QPCTZVBYKDXURB-INIZCTEOSA-N 1 0 334.460 2.159 50 30 EEEARO C=C(C)C[N@@H+](C)C[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000012003277 211280385 /nfs/dbraw/zinc/28/03/85/211280385.db2.gz AEEHVLDWDUDUFK-SFHVURJKSA-N 1 0 338.398 2.326 50 30 EEEARO Cc1ccc(NC(=O)N2CCC[C@@](CO)(C[NH+](C)C)C2)cc1C#N ZINC000299783058 258091419 /nfs/dbraw/zinc/09/14/19/258091419.db2.gz UAHSOGPCMDAZJR-GOSISDBHSA-N 1 0 330.432 2.035 50 30 EEEARO N#Cc1ccc(COCC2CC[NH+](CC(=O)NC3CC3)CC2)cc1 ZINC000075156597 462688002 /nfs/dbraw/zinc/68/80/02/462688002.db2.gz CZAFGSWZKRWFHO-UHFFFAOYSA-N 1 0 327.428 2.065 50 30 EEEARO O=S(=O)(NCC#CC[NH+]1CCCCC1)c1cccc2cccnc21 ZINC000075164805 462690197 /nfs/dbraw/zinc/69/01/97/462690197.db2.gz DLASLZRSOSWRHY-UHFFFAOYSA-N 1 0 343.452 2.002 50 30 EEEARO C=CCN1CC[C@H]([NH+]2CCN(Cc3ccccc3)CC2)CCC1=O ZINC000020780988 1229613504 /nfs/dbraw/zinc/61/35/04/1229613504.db2.gz IAKFLKTVDAVTQZ-LJQANCHMSA-N 1 0 327.472 2.371 50 30 EEEARO CCn1cc(C(=O)NC[C@@H]2CC[N@H+](Cc3ccccc3C#N)C2)cn1 ZINC000067946317 215256612 /nfs/dbraw/zinc/25/66/12/215256612.db2.gz DVZLMZVQTMLSGI-HNNXBMFYSA-N 1 0 337.427 2.027 50 30 EEEARO COc1ccc(N(C(=O)C[n+]2ccccc2)[C@H]2COCC=C2C)cc1 ZINC000001789851 462586441 /nfs/dbraw/zinc/58/64/41/462586441.db2.gz FOWBBGNDQKDWOT-IBGZPJMESA-N 1 0 339.415 2.361 50 30 EEEARO NC(=NC(=O)Nc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019890927 463022479 /nfs/dbraw/zinc/02/24/79/463022479.db2.gz NNAOTVWWVVQRBM-UHFFFAOYSA-N 1 0 337.427 2.351 50 30 EEEARO C[NH+](C)C[C@]1(O)CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1 ZINC000426370266 535976157 /nfs/dbraw/zinc/97/61/57/535976157.db2.gz DIOBWPMGCOHKQU-OAQYLSRUSA-N 1 0 349.434 2.364 50 30 EEEARO N#Cc1cc2c(ccn(CCCC[NH+]3CCCCCC3)c2=O)[nH]c1=O ZINC000067934103 215252715 /nfs/dbraw/zinc/25/27/15/215252715.db2.gz QBHWDSBJJXWUJS-UHFFFAOYSA-N 1 0 340.427 2.218 50 30 EEEARO Cc1ccc(S(=O)(=O)NCC#CC[N@@H+](C)Cc2ccccc2)cc1 ZINC000085470658 462550136 /nfs/dbraw/zinc/55/01/36/462550136.db2.gz NVZLVNJPMWXZOG-UHFFFAOYSA-N 1 0 342.464 2.409 50 30 EEEARO N#Cc1ccc(NC[C@@H]2CC[N@@H+](CC(=O)NCc3ccccc3)C2)nc1 ZINC000065512123 462784878 /nfs/dbraw/zinc/78/48/78/462784878.db2.gz MEAXEZJBTBEMCY-SFHVURJKSA-N 1 0 349.438 2.003 50 30 EEEARO N#Cc1ccc(CNC(=O)C2CC[NH+](C3CCOCC3)CC2)cc1 ZINC000097155638 463338134 /nfs/dbraw/zinc/33/81/34/463338134.db2.gz MSCBQKXALWDDEV-UHFFFAOYSA-N 1 0 327.428 2.065 50 30 EEEARO C=CC[C@]1(CO)CCCN(c2cc(CC)[nH+]c(N3CCOCC3)n2)C1 ZINC000091486943 218013476 /nfs/dbraw/zinc/01/34/76/218013476.db2.gz BHNHGOVSCIBCBQ-IBGZPJMESA-N 1 0 346.475 2.031 50 30 EEEARO COc1cc2c(cc1OC)[C@]13C[C@H](OC)C=C[C@]14O[C@@H]4C[N@@H+]3CCC2 ZINC000096023763 295043250 /nfs/dbraw/zinc/04/32/50/295043250.db2.gz JCKPCZAYDZJZIL-LMFCIFFHSA-N 1 0 343.423 2.273 50 30 biogenic EEEARO C=C(C)COc1cccc(C[N@@H+]2CCC[C@@H](C(=O)NCCCO)C2)c1 ZINC000055404492 214319746 /nfs/dbraw/zinc/31/97/46/214319746.db2.gz SYHAAYQFKPRAHW-GOSISDBHSA-N 1 0 346.471 2.352 50 30 EEEARO CC(C)[NH+](CC#CCNS(=O)(=O)c1ccc(F)cc1)C(C)C ZINC000075164547 462690274 /nfs/dbraw/zinc/69/02/74/462690274.db2.gz VHOICDYQFHHVQU-UHFFFAOYSA-N 1 0 326.437 2.226 50 30 EEEARO C=CCS(=O)(=O)N1CC[C@@H](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000015075061 462941143 /nfs/dbraw/zinc/94/11/43/462941143.db2.gz HZUAUPMTOJCDRW-GOSISDBHSA-N 1 0 349.500 2.131 50 30 EEEARO CN(C)Cc1nnc(C2CC[NH+](Cc3ccccc3C#N)CC2)n1C ZINC000077438445 462984760 /nfs/dbraw/zinc/98/47/60/462984760.db2.gz XXQCRHLMFLXRLD-UHFFFAOYSA-N 1 0 338.459 2.128 50 30 EEEARO COCCN1C[C@]2(CCC[N@H+](Cc3ccc(C#N)cc3)C2)CCC1=O ZINC000077553686 463005559 /nfs/dbraw/zinc/00/55/59/463005559.db2.gz ZMSQHINTTKEKFG-HXUWFJFHSA-N 1 0 341.455 2.409 50 30 EEEARO N#Cc1ccccc1C[N@H+]1CCC[C@@]2(CCC(=O)N(CCCO)C2)C1 ZINC000082167323 463521316 /nfs/dbraw/zinc/52/13/16/463521316.db2.gz YMMDVFSZZWBZAT-HXUWFJFHSA-N 1 0 341.455 2.145 50 30 EEEARO N#Cc1ccc(N2CC[N@H+](CC3CCCCC3)[C@@H](CCO)C2)nc1 ZINC000106945393 463554454 /nfs/dbraw/zinc/55/44/54/463554454.db2.gz HOZMHWXOUWYMBJ-SFHVURJKSA-N 1 0 328.460 2.407 50 30 EEEARO COCCN1C[C@H](C[NH+]2CCC(C#N)(c3ccccc3)CC2)CC1=O ZINC000299780937 465885498 /nfs/dbraw/zinc/88/54/98/465885498.db2.gz BHKWILSKNCMCNF-KRWDZBQOSA-N 1 0 341.455 2.039 50 30 EEEARO C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2ccccc2C12CC[NH2+]CC2 ZINC000299779486 465886226 /nfs/dbraw/zinc/88/62/26/465886226.db2.gz OHRRZMSZDHATTF-MSOLQXFVSA-N 1 0 326.440 2.460 50 30 EEEARO C=CCn1c(SCc2noc(CC)n2)nnc1C1CC[NH2+]CC1 ZINC000426383343 534445685 /nfs/dbraw/zinc/44/56/85/534445685.db2.gz SMFMIHJSOBQGPS-UHFFFAOYSA-N 1 0 334.449 2.169 50 30 EEEARO CN(C)S(=O)(=O)c1ccc(CSC(=[NH2+])NC(C)(C)C)cc1 ZINC000119640584 778952834 /nfs/dbraw/zinc/95/28/34/778952834.db2.gz CTXKGQJUVHHYNC-UHFFFAOYSA-N 1 0 329.491 2.283 50 30 EEEARO C=CCN1C[C@@H](C(=O)Nc2cccc(C[NH+]3CCCC3)c2)CC1=O ZINC000952961084 796076663 /nfs/dbraw/zinc/07/66/63/796076663.db2.gz IGKSDFHQMGPIHL-INIZCTEOSA-N 1 0 327.428 2.255 50 30 EEEARO COc1ccc(N(C(=O)C[n+]2ccccc2)[C@@H]2COCC=C2C)cc1 ZINC000001789849 209793823 /nfs/dbraw/zinc/79/38/23/209793823.db2.gz FOWBBGNDQKDWOT-LJQANCHMSA-N 1 0 339.415 2.361 50 30 EEEARO CN(C)Cc1nnc([C@H]2CCC[N@H+](Cc3ccc(C#N)cc3)C2)n1C ZINC000072462936 216245944 /nfs/dbraw/zinc/24/59/44/216245944.db2.gz ZGHDYAAUPHXDSR-KRWDZBQOSA-N 1 0 338.459 2.128 50 30 EEEARO O=C(C[N+]12CCC(CC1)[C@H](O)C2)c1ccc(Br)cc1 ZINC000001808736 462587306 /nfs/dbraw/zinc/58/73/06/462587306.db2.gz CWOPBJCTIKKORC-YAJUMTOWSA-N 1 0 325.226 2.233 50 30 EEEARO CC(C)N1C(=O)N[C@]2(CC[N@@H+]([C@H](C)c3ccc(C#N)cc3)C2)C1=O ZINC000107322900 463564460 /nfs/dbraw/zinc/56/44/60/463564460.db2.gz CFYZZHAAPHJWFT-ACJLOTCBSA-N 1 0 326.400 2.024 50 30 EEEARO CCn1cc(C[N@@H+]2CC[C@H](CNC(=O)c3ccc(C#N)cc3)C2)cn1 ZINC000067867035 215234300 /nfs/dbraw/zinc/23/43/00/215234300.db2.gz CQJZIKOGNJFPLB-MRXNPFEDSA-N 1 0 337.427 2.027 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccco1 ZINC000104229387 219362826 /nfs/dbraw/zinc/36/28/26/219362826.db2.gz NGTCDAQWFICEJY-SXWSKBOKSA-N 1 0 346.408 2.324 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccs1 ZINC000019582817 212047327 /nfs/dbraw/zinc/04/73/27/212047327.db2.gz RSMBIEQXAZDGKY-CQSZACIVSA-N 1 0 346.408 2.481 50 30 EEEARO N#CCN1CC[NH+](C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1 ZINC000019372572 212022062 /nfs/dbraw/zinc/02/20/62/212022062.db2.gz MTTNAOBRLSUTDB-KRWDZBQOSA-N 1 0 348.450 2.297 50 30 EEEARO Cc1cc(C#N)c(N2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)nc1C ZINC000091637092 218036489 /nfs/dbraw/zinc/03/64/89/218036489.db2.gz UCOCDDKORHHOOI-QZTJIDSGSA-N 1 0 328.460 2.101 50 30 EEEARO N#Cc1c(N)nc2c(c1-c1cnc(-c3ccco3)nc1)C[C@@H]([NH3+])CC2 ZINC000071479563 274917989 /nfs/dbraw/zinc/91/79/89/274917989.db2.gz YGYPNUZAXHTDII-NSHDSACASA-N 1 0 332.367 2.068 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccco1 ZINC000104229392 463410734 /nfs/dbraw/zinc/41/07/34/463410734.db2.gz NGTCDAQWFICEJY-MRPLLJTBSA-N 1 0 346.408 2.324 50 30 EEEARO C=CCN1C[C@@H](C(=O)Nc2ccccc2C[NH+]2CCCC2)CC1=O ZINC000952961031 796077078 /nfs/dbraw/zinc/07/70/78/796077078.db2.gz AKIJICYHHJNUTO-INIZCTEOSA-N 1 0 327.428 2.255 50 30 EEEARO CC(C)[N@@H+]1CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 ZINC001506406118 1114597806 /nfs/dbraw/zinc/59/78/06/1114597806.db2.gz ZFJLETLCGDAOAK-UHFFFAOYSA-N 1 0 328.456 2.365 50 30 EEEARO C=CC[NH2+][C@@H]1CCc2c(c(C(=O)NC)nn2CC2CCCCC2)C1 ZINC000014745128 211758804 /nfs/dbraw/zinc/75/88/04/211758804.db2.gz NGMVLRMQSLBUPS-OAHLLOKOSA-N 1 0 330.476 2.456 50 30 EEEARO COc1ccc(C#CC(=O)N2CCN(c3cc[nH+]cc3C)CC2)cc1 ZINC000020866400 277869829 /nfs/dbraw/zinc/86/98/29/277869829.db2.gz FMFFOFANBNBGQW-UHFFFAOYSA-N 1 0 335.407 2.099 50 30 EEEARO [NH2+]=C1NC(Nc2ccc(Cl)cc2)=N[C@@H](c2ccc3c(c2)OCO3)N1 ZINC000096026523 463142623 /nfs/dbraw/zinc/14/26/23/463142623.db2.gz CRBAHNXPHQQJDN-AWEZNQCLSA-N 1 0 343.774 2.472 50 30 EEEARO C=CC[NH2+]CC[C@@H]1CCC(=O)N1Cc1cc(OC)c(OC)c(OC)c1 ZINC000299779915 518951388 /nfs/dbraw/zinc/95/13/88/518951388.db2.gz RHDZTRZAZINRNY-HNNXBMFYSA-N 1 0 348.443 2.369 50 30 EEEARO [NH2+]=C(NCCc1ccccc1)SCc1cc(=O)n2ccccc2n1 ZINC000029495262 526800942 /nfs/dbraw/zinc/80/09/42/526800942.db2.gz FZTRDRUGZHRKED-UHFFFAOYSA-N 1 0 338.436 2.485 50 30 EEEARO C[N+](C)(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1 ZINC000003898717 210087984 /nfs/dbraw/zinc/08/79/84/210087984.db2.gz JDBXVSFWRLHBHV-UHFFFAOYSA-O 1 0 342.375 2.471 50 30 EEEARO CCCCNC(=[NH2+])SCc1cc(=O)n2nc(CC)sc2n1 ZINC000024514375 212424162 /nfs/dbraw/zinc/42/41/62/212424162.db2.gz MCYHSMSKTGKEJG-UHFFFAOYSA-N 1 0 325.463 2.061 50 30 EEEARO Cc1ccccc1C[N@H+]1CC[C@H](CNC(=O)c2cc(C#N)cn2C)C1 ZINC000299798104 258101842 /nfs/dbraw/zinc/10/18/42/258101842.db2.gz VHVAAMLFRASDAF-MRXNPFEDSA-N 1 0 336.439 2.457 50 30 EEEARO CC1(C)CC(=O)C=C(C(=O)NC[C@@H]2CCC[N@H+](Cc3ccco3)C2)O1 ZINC000067773794 463049988 /nfs/dbraw/zinc/04/99/88/463049988.db2.gz XRLYYOLMDGPIGI-AWEZNQCLSA-N 1 0 346.427 2.260 50 30 EEEARO COCC[NH2+][C@@H](c1ccc(C#N)cc1)[C@H]1CCN(CC2CC2)C1=O ZINC000096663711 463295274 /nfs/dbraw/zinc/29/52/74/463295274.db2.gz QZEJUHKUELILPB-MSOLQXFVSA-N 1 0 327.428 2.094 50 30 EEEARO CCCCCCCC(=O)N1CCN(C(=O)[C@H]([NH3+])C(C)C)C[C@H]1C ZINC000102992423 282652182 /nfs/dbraw/zinc/65/21/82/282652182.db2.gz UXJGBKKICNQQLP-NVXWUHKLSA-N 1 0 325.497 2.390 50 30 EEEARO CCC#CC[N@@H+]1CCC[C@]2(CO)CN(Cc3cccc(O)c3)CC[C@@H]12 ZINC000072154874 463482269 /nfs/dbraw/zinc/48/22/69/463482269.db2.gz KBSKHOGYGAAFEI-NHCUHLMSSA-N 1 0 342.483 2.454 50 30 EEEARO C=CCC[C@H](O)C[N@@H+](CCN1CCOCC1)Cc1ccc(C)cc1 ZINC000036101715 518723045 /nfs/dbraw/zinc/72/30/45/518723045.db2.gz DVFMJVWAXYBYFP-FQEVSTJZSA-N 1 0 332.488 2.456 50 30 EEEARO C=CCn1c(SCc2nnc(C)s2)nnc1C1CC[NH2+]CC1 ZINC000426538614 534446913 /nfs/dbraw/zinc/44/69/13/534446913.db2.gz QRJGEKDAVBEDEG-UHFFFAOYSA-N 1 0 336.490 2.383 50 30 EEEARO N#Cc1c(N)nc2c(c1-c1ccccc1Cn1cccn1)C[NH2+]CC2 ZINC000072146985 216034155 /nfs/dbraw/zinc/03/41/55/216034155.db2.gz VRKNMYGCPGCNHE-UHFFFAOYSA-N 1 0 330.395 2.093 50 30 EEEARO Cc1c(C[NH+]2CCC(c3cc(=O)[nH]c(C)n3)CC2)cc(C#N)n1C ZINC000072166254 216055748 /nfs/dbraw/zinc/05/57/48/216055748.db2.gz MKMWMPIPVJAQIS-UHFFFAOYSA-N 1 0 325.416 2.389 50 30 EEEARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3cc(C#N)c[nH]3)CC2)o1 ZINC000299797198 258100953 /nfs/dbraw/zinc/10/09/53/258100953.db2.gz PUIVYEFXUUBQKH-UHFFFAOYSA-N 1 0 326.400 2.430 50 30 EEEARO CC#CC(=O)N1CCC[C@H]([NH+]2CCN(c3ccccc3C)CC2)C1 ZINC000064131708 273488531 /nfs/dbraw/zinc/48/85/31/273488531.db2.gz MFPYFNQWAMEZRH-SFHVURJKSA-N 1 0 325.456 2.131 50 30 EEEARO N#Cc1c(N)nc2c(c1-c1cnc(-c3ccco3)nc1)C[C@H]([NH3+])CC2 ZINC000071479564 274917995 /nfs/dbraw/zinc/91/79/95/274917995.db2.gz YGYPNUZAXHTDII-LLVKDONJSA-N 1 0 332.367 2.068 50 30 EEEARO COc1ccc(C[N@H+](C)C[C@H](O)COc2ccc(C#N)cc2)cc1 ZINC000007015363 462715948 /nfs/dbraw/zinc/71/59/48/462715948.db2.gz FUQIRSQYQJKZCS-KRWDZBQOSA-N 1 0 326.396 2.439 50 30 EEEARO COCc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(Cl)c(Cl)c2)n1 ZINC000015924292 462966984 /nfs/dbraw/zinc/96/69/84/462966984.db2.gz MLUJQMFLXKJTOJ-UHFFFAOYSA-N 1 0 342.186 2.281 50 30 EEEARO COCCN1C[C@@]2(CCC[N@H+](Cc3ccccc3C#N)C2)CCC1=O ZINC000077376275 462975657 /nfs/dbraw/zinc/97/56/57/462975657.db2.gz PUSMOGSESMDLSA-FQEVSTJZSA-N 1 0 341.455 2.409 50 30 EEEARO CCOc1ccc(NC(=[NH2+])Nc2nc3c(c(=O)[nH]2)CCCC3)cc1 ZINC000096101666 463172698 /nfs/dbraw/zinc/17/26/98/463172698.db2.gz UIUBKMVHHLPRNG-UHFFFAOYSA-N 1 0 327.388 2.106 50 30 EEEARO CN(CCC#N)c1ccc(C[NH2+]CC(C)(C)N2CCOCC2)cc1 ZINC000022784168 522675166 /nfs/dbraw/zinc/67/51/66/522675166.db2.gz DVJBDBJOCUCZBG-UHFFFAOYSA-N 1 0 330.476 2.237 50 30 EEEARO CC#CC(=O)N1CCC[C@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000055270719 214299324 /nfs/dbraw/zinc/29/93/24/214299324.db2.gz MWPNUEOQCQVXQS-SFHVURJKSA-N 1 0 345.874 2.476 50 30 EEEARO C[N@@H+]1CCCCC[C@@H]1C(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000095381039 218313708 /nfs/dbraw/zinc/31/37/08/218313708.db2.gz RKXOZHCBTUHPQI-GOSISDBHSA-N 1 0 326.444 2.081 50 30 EEEARO CCc1c(C)[nH+]c(N)nc1N1CCN(Cc2cccc(C#N)c2)CC1 ZINC000095382630 218314780 /nfs/dbraw/zinc/31/47/80/218314780.db2.gz UQBLZJWOPAWXAI-UHFFFAOYSA-N 1 0 336.443 2.124 50 30 EEEARO COc1ccc(OC)c(C[NH2+]CCCCCc2[nH]nc(N)c2C#N)c1 ZINC000008725298 210992661 /nfs/dbraw/zinc/99/26/61/210992661.db2.gz IPKVAWAXDRCRAE-UHFFFAOYSA-N 1 0 343.431 2.383 50 30 EEEARO N#CCCn1ccc(NC(=O)N2CC[C@H](C[NH+]3CCCCC3)C2)n1 ZINC000120151795 221495443 /nfs/dbraw/zinc/49/54/43/221495443.db2.gz IBGKVPTZDQHWAO-OAHLLOKOSA-N 1 0 330.436 2.136 50 30 EEEARO CC(C)Cc1nc(N2CC[NH2+]CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000004769663 277513459 /nfs/dbraw/zinc/51/34/59/277513459.db2.gz IDLYNSHPKMAMNG-UHFFFAOYSA-N 1 0 328.460 2.413 50 30 EEEARO CS(=O)(=O)O[C@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000066323534 278115115 /nfs/dbraw/zinc/11/51/15/278115115.db2.gz NDPXFTKKMLHXBB-INIZCTEOSA-N 1 0 339.457 2.176 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccco1 ZINC000004310915 462630482 /nfs/dbraw/zinc/63/04/82/462630482.db2.gz SSKRIXNULBXLGH-IBOXJLQUSA-N 1 0 340.379 2.263 50 30 EEEARO COc1ccc(CC(=[NH2+])NOC(=O)Cc2ccccc2)cc1OC ZINC000005107653 462646410 /nfs/dbraw/zinc/64/64/10/462646410.db2.gz VLWWZXNUVCQUAJ-UHFFFAOYSA-N 1 0 328.368 2.304 50 30 EEEARO N#Cc1ccc(NC[C@H]2CC[N@@H+](CC(=O)NCc3ccccc3)C2)nc1 ZINC000065512119 462784952 /nfs/dbraw/zinc/78/49/52/462784952.db2.gz MEAXEZJBTBEMCY-GOSISDBHSA-N 1 0 349.438 2.003 50 30 EEEARO N#Cc1cccc(C[N@H+]2CC[C@H](CNC(=O)c3ccc(C#N)nc3)C2)c1 ZINC000067641664 463030293 /nfs/dbraw/zinc/03/02/93/463030293.db2.gz UTOVIRLFOKLOSN-QGZVFWFLSA-N 1 0 345.406 2.077 50 30 EEEARO C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@H]3[C@H](C(=O)N4CCOCC4)[C@H]3C2)CC1 ZINC000101391851 463377877 /nfs/dbraw/zinc/37/78/77/463377877.db2.gz DIGDZCDPENHMRV-YRXWBPOGSA-N 1 0 330.472 2.326 50 30 EEEARO C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cn(CC[NH+]2CCCCC2)nn1 ZINC000011842601 519107326 /nfs/dbraw/zinc/10/73/26/519107326.db2.gz WNDMYARIUOBJRH-IAGOWNOFSA-N 1 0 343.475 2.499 50 30 EEEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)N3CCSCC3)nn2CCC)C1 ZINC000014542206 1225741269 /nfs/dbraw/zinc/74/12/69/1225741269.db2.gz PUBLGKZJPRRESD-AWEZNQCLSA-N 1 0 348.516 2.115 50 30 EEEARO CCOCC[N@@H+]1CCC=C([C@@H](C)NC(=O)c2cccc(C#N)c2)C1 ZINC000067851008 215231927 /nfs/dbraw/zinc/23/19/27/215231927.db2.gz UXPAFKOBKMMDRV-OAHLLOKOSA-N 1 0 327.428 2.345 50 30 EEEARO C=C(C)C[N@@H+](C)C[C@@]1(O)CCCN(Cc2cccc(F)c2F)C1=O ZINC000012204524 211319804 /nfs/dbraw/zinc/31/98/04/211319804.db2.gz GPDBXXSTSCKSBX-SFHVURJKSA-N 1 0 338.398 2.326 50 30 EEEARO C[NH+](C)CCCn1ccnc1C1CCN(c2cccc(C#N)n2)CC1 ZINC000095389392 218321571 /nfs/dbraw/zinc/32/15/71/218321571.db2.gz HHSFYTYEJTZNEO-UHFFFAOYSA-N 1 0 338.459 2.485 50 30 EEEARO CC(=O)N1CCC2(CC1)CC[N@H+](Cc1ccc(C#N)cc1)C[C@@H]2CO ZINC000097551483 219035063 /nfs/dbraw/zinc/03/50/63/219035063.db2.gz SGLLHKAHFPWYNN-LJQANCHMSA-N 1 0 341.455 2.001 50 30 EEEARO CCOC(=O)c1[nH]c(CS/C(NC)=[NH+]/C)c(C(=O)OCC)c1C ZINC000006488968 258051933 /nfs/dbraw/zinc/05/19/33/258051933.db2.gz OOAZAPYNVNRSPH-UHFFFAOYSA-N 1 0 341.433 2.115 50 30 EEEARO C=C[C@]1(O)C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000014684856 462930401 /nfs/dbraw/zinc/93/04/01/462930401.db2.gz BSRUJCFCZKMFMB-XVVDYKMHSA-N 1 0 340.423 2.288 50 30 in-vitro EEEARO C[NH+](C)CCCn1ccnc1[C@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000095528527 463105853 /nfs/dbraw/zinc/10/58/53/463105853.db2.gz XUSIKXOKCYQJKQ-INIZCTEOSA-N 1 0 338.459 2.485 50 30 EEEARO CCOc1cc(C#N)ccc1OCC(=O)Nc1c[nH+]ccc1N(C)C ZINC000032936678 463403156 /nfs/dbraw/zinc/40/31/56/463403156.db2.gz BTEHASTVSYQOEU-UHFFFAOYSA-N 1 0 340.383 2.435 50 30 EEEARO CC(C)[N@@H+]1CCN(Cc2ccc(C#CC(C)(C)O)cc2)C[C@H]1CCO ZINC000106898745 463547102 /nfs/dbraw/zinc/54/71/02/463547102.db2.gz YRTRVVOUPZVYFC-HXUWFJFHSA-N 1 0 344.499 2.086 50 30 EEEARO CCc1ccc([C@@H](CNC(=O)C2(C#N)CCOCC2)[NH+](C)C)cc1 ZINC000109138725 529707930 /nfs/dbraw/zinc/70/79/30/529707930.db2.gz GNNXDHTVDVVONF-QGZVFWFLSA-N 1 0 329.444 2.288 50 30 EEEARO N#Cc1c(N)n[nH]c1CCC[NH2+]C1CCN(Cc2ccccc2)CC1 ZINC000023654292 212389109 /nfs/dbraw/zinc/38/91/09/212389109.db2.gz ZCMGFSISJMHWFL-UHFFFAOYSA-N 1 0 338.459 2.050 50 30 EEEARO CSCCC[N@@H+]1C[C@H](NC(=O)c2ccc(C#N)nc2)[C@@H](C2CC2)C1 ZINC000091391202 218000546 /nfs/dbraw/zinc/00/05/46/218000546.db2.gz MAUWSYFPQWYRAI-SJORKVTESA-N 1 0 344.484 2.147 50 30 EEEARO COC(=O)c1cc(C#N)c(N2CC([N@@H+]3CCCC[C@@H]3C)C2)nc1C ZINC000077394160 462979613 /nfs/dbraw/zinc/97/96/13/462979613.db2.gz LWBKGEQUFOTQOO-LBPRGKRZSA-N 1 0 328.416 2.111 50 30 EEEARO N#Cc1ccccc1C[NH+]1CCC(C(=O)NC[C@@H]2CCCO2)CC1 ZINC000027620347 463199074 /nfs/dbraw/zinc/19/90/74/463199074.db2.gz HFOXTBDFEXXGDM-SFHVURJKSA-N 1 0 327.428 2.065 50 30 EEEARO C[C@@H]1CC[C@H](C)[N@H+]1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000108376143 463601445 /nfs/dbraw/zinc/60/14/45/463601445.db2.gz VTLLHTXVLHZVGK-OWCLPIDISA-N 1 0 346.500 2.330 50 30 EEEARO C=CCNc1ccccc1C(=O)NCCC[N@H+]1CCCC[C@H]1CO ZINC000055414089 214322520 /nfs/dbraw/zinc/32/25/20/214322520.db2.gz FEIYQRSHEKFWRH-INIZCTEOSA-N 1 0 331.460 2.251 50 30 EEEARO CCOCC[N@@H+]1CCC=C([C@H](C)NC(=O)c2cccc(C#N)c2)C1 ZINC000067851010 215232177 /nfs/dbraw/zinc/23/21/77/215232177.db2.gz UXPAFKOBKMMDRV-HNNXBMFYSA-N 1 0 327.428 2.345 50 30 EEEARO Cc1ccc2oc(=O)n(CCC(=[NH2+])NOC(=O)c3ccccc3)c2c1 ZINC000004333538 524086942 /nfs/dbraw/zinc/08/69/42/524086942.db2.gz NKTXTHFGYOGAPT-UHFFFAOYSA-N 1 0 339.351 2.422 50 30 EEEARO C=CCN1CC[C@@H]([NH+]2CCN(Cc3ccccc3)CC2)CCC1=O ZINC000020780986 1229613077 /nfs/dbraw/zinc/61/30/77/1229613077.db2.gz IAKFLKTVDAVTQZ-IBGZPJMESA-N 1 0 327.472 2.371 50 30 EEEARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1ccccc1C#Cc1ccccc1 ZINC000067820861 215221098 /nfs/dbraw/zinc/22/10/98/215221098.db2.gz FEWHNFLVCMHDPG-RTWAWAEBSA-N 1 0 347.462 2.124 50 30 EEEARO C[N@H+](CC#CCNC(=O)COc1ccc(F)cc1)Cc1ccccc1 ZINC000085470614 462549949 /nfs/dbraw/zinc/54/99/49/462549949.db2.gz GSSYOUHDZFUOAN-UHFFFAOYSA-N 1 0 340.398 2.456 50 30 EEEARO COC(=O)c1ccc(C(=O)NCC#CC[NH+]2CCCCCC2)cc1 ZINC000085470567 462550509 /nfs/dbraw/zinc/55/05/09/462550509.db2.gz YEJGDRXHVHCKQI-UHFFFAOYSA-N 1 0 328.412 2.082 50 30 EEEARO C=CCn1c(SCC[NH2+]CCO)nnc1-c1ccc(Cl)cc1 ZINC000002638946 462597719 /nfs/dbraw/zinc/59/77/19/462597719.db2.gz TYSMCJUXNYPNOV-UHFFFAOYSA-N 1 0 338.864 2.459 50 30 EEEARO COc1ccc(C(=[NH2+])NOC(=O)Cc2ccccc2[N+](=O)[O-])cc1 ZINC000004906369 523367488 /nfs/dbraw/zinc/36/74/88/523367488.db2.gz NUUYRJBBBVNFLK-UHFFFAOYSA-N 1 0 329.312 2.010 50 30 EEEARO O=C(c1ccco1)N1CCC[C@@H]([NH2+]Cc2ccc(C#CCO)s2)C1 ZINC000952976011 796120617 /nfs/dbraw/zinc/12/06/17/796120617.db2.gz KRJYBHLDKBQZSX-CQSZACIVSA-N 1 0 344.436 2.079 50 30 EEEARO C=CCN1CC[C@]2(CN(Cc3ccc(C)o3)CC[N@H+]2C)CCC1=O ZINC000091288948 462870401 /nfs/dbraw/zinc/87/04/01/462870401.db2.gz ZEXBHEBLZFWKPD-IBGZPJMESA-N 1 0 331.460 2.273 50 30 EEEARO C=C(C)C[NH+]1CCN(C[C@H](O)Cn2cc(C=O)c3ccccc32)CC1 ZINC000019891691 463022637 /nfs/dbraw/zinc/02/26/37/463022637.db2.gz OZDKIMFNGGSLPQ-SFHVURJKSA-N 1 0 341.455 2.008 50 30 EEEARO C=CCn1cc(C[NH2+][C@@H]2CC(=O)N(Cc3cccc(F)c3)C2)c(C)n1 ZINC000020272475 519283155 /nfs/dbraw/zinc/28/31/55/519283155.db2.gz IVUJOABOTWGSMH-GOSISDBHSA-N 1 0 342.418 2.407 50 30 EEEARO Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)o1 ZINC000004310988 525788008 /nfs/dbraw/zinc/78/80/08/525788008.db2.gz JECOAYQDJMYPGF-DPEHCCBOSA-N 1 0 344.367 2.164 50 30 EEEARO C=CCC(=O)N1CCC[C@@H]([NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000012306107 211338964 /nfs/dbraw/zinc/33/89/64/211338964.db2.gz UDPVNLXOIMFUFQ-GOSISDBHSA-N 1 0 343.471 2.384 50 30 EEEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018178994 463008410 /nfs/dbraw/zinc/00/84/10/463008410.db2.gz XTWKEHUBTLKLER-ZDUSSCGKSA-N 1 0 335.429 2.046 50 30 EEEARO C=C(C)COc1ccccc1C(=O)NCC[N@@H+]1CCCC[C@H]1CO ZINC000055120402 214276440 /nfs/dbraw/zinc/27/64/40/214276440.db2.gz AWAJHCWGQAWGLZ-INIZCTEOSA-N 1 0 332.444 2.218 50 30 EEEARO N#Cc1ccccc1C[N@H+]1CC[C@@H]2[C@@H](CCC(=O)N2CCCCO)C1 ZINC000072478427 216257633 /nfs/dbraw/zinc/25/76/33/216257633.db2.gz QGIURFYCZSXYFY-RBUKOAKNSA-N 1 0 341.455 2.144 50 30 EEEARO COc1cc(C(=O)ONC(=[NH2+])c2ccc(C)cc2)cc(OC)c1OC ZINC000018172982 463008397 /nfs/dbraw/zinc/00/83/97/463008397.db2.gz SZBVWVFGYHDDFQ-UHFFFAOYSA-N 1 0 344.367 2.498 50 30 EEEARO N#Cc1c(N)nc2c(c1-c1ccc(-n3cccn3)cc1)C[C@@H]([NH3+])CC2 ZINC000071753553 463421904 /nfs/dbraw/zinc/42/19/04/463421904.db2.gz PBMFFWHZCHDVGA-ZDUSSCGKSA-N 1 0 330.395 2.204 50 30 EEEARO C=CC[NH2+][C@@H]1CCc2c(c(C(=O)N3CCSCC3)nn2CCC)C1 ZINC000014542207 1225741330 /nfs/dbraw/zinc/74/13/30/1225741330.db2.gz PUBLGKZJPRRESD-CQSZACIVSA-N 1 0 348.516 2.115 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccco1 ZINC000019883764 202024774 /nfs/dbraw/zinc/02/47/74/202024774.db2.gz CIENHCCPHMMPGK-CQSZACIVSA-N 1 0 346.408 2.481 50 30 EEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1 ZINC000020100124 202031997 /nfs/dbraw/zinc/03/19/97/202031997.db2.gz VLCFLIXAXFXDGE-INIZCTEOSA-N 1 0 334.391 2.452 50 30 EEEARO CCN1CC[NH+](CCCCNC(=O)Nc2ccc(C#N)cc2)CC1 ZINC000031091846 202202896 /nfs/dbraw/zinc/20/28/96/202202896.db2.gz PZOIORVTOPUAEB-UHFFFAOYSA-N 1 0 329.448 2.097 50 30 EEEARO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1 ZINC000426370255 241269057 /nfs/dbraw/zinc/26/90/57/241269057.db2.gz DIOBWPMGCOHKQU-NRFANRHFSA-N 1 0 349.434 2.364 50 30 EEEARO C=CCc1c(C)[nH+]c(N)nc1NC[C@H](O)c1ccc(OC)c(OC)c1 ZINC000095375396 218307439 /nfs/dbraw/zinc/30/74/39/218307439.db2.gz YKICYSYZAARJDZ-AWEZNQCLSA-N 1 0 344.415 2.258 50 30 EEEARO N#Cc1ccccc1C(=O)N1CC[N@@H+](C2CCCCC2)C[C@H](O)C1 ZINC000097759494 463362042 /nfs/dbraw/zinc/36/20/42/463362042.db2.gz MOXPCHRVSHBCBW-KRWDZBQOSA-N 1 0 327.428 2.010 50 30 EEEARO C[NH+](C)[C@H]1CCCCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC001506429697 1114604999 /nfs/dbraw/zinc/60/49/99/1114604999.db2.gz WBAPBMYKTDCFRO-SFHVURJKSA-N 1 0 328.456 2.365 50 30 EEEARO O=S(=O)(O[C@@H]1C[NH+]2CCC1CC2)c1ccc(Br)cc1 ZINC000004322010 296464531 /nfs/dbraw/zinc/46/45/31/296464531.db2.gz UGGDLVOXHOUNSS-CYBMUJFWSA-N 1 0 346.246 2.249 50 30 EEEARO CCc1[nH+]c(N)nc(N2CCN(Cc3ccccc3C#N)CC2)c1C ZINC000095375885 463071695 /nfs/dbraw/zinc/07/16/95/463071695.db2.gz KCIKBEAZPKGSJR-UHFFFAOYSA-N 1 0 336.443 2.124 50 30 EEEARO C=CCOc1ccccc1C[NH+]1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000014888542 519070610 /nfs/dbraw/zinc/07/06/10/519070610.db2.gz UCZBZRQHLPYPKZ-LJQANCHMSA-N 1 0 343.427 2.062 50 30 EEEARO CN(CC[NH+]1CCCCCC1)C(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000952974850 796118087 /nfs/dbraw/zinc/11/80/87/796118087.db2.gz KNLHNHOLRKHGCJ-UHFFFAOYSA-N 1 0 332.444 2.350 50 30 EEEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)NC)nn2CC2CCCCC2)C1 ZINC000014745129 211758863 /nfs/dbraw/zinc/75/88/63/211758863.db2.gz NGMVLRMQSLBUPS-HNNXBMFYSA-N 1 0 330.476 2.456 50 30 EEEARO Cc1cc(C(=O)C[n+]2ccn(C)c2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000007987782 462761718 /nfs/dbraw/zinc/76/17/18/462761718.db2.gz TWIJYFIAVFONOP-UHFFFAOYSA-N 1 0 338.387 2.332 50 30 EEEARO CCC[N@@H+]1CCC[C@H](NS(=O)(=O)c2ccc(C#N)cc2Cl)C1 ZINC000670466657 485653436 /nfs/dbraw/zinc/65/34/36/485653436.db2.gz MAQSNLAULGJCGY-ZDUSSCGKSA-N 1 0 341.864 2.364 50 30 EEEARO COc1cc(OC)c(C(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1OC ZINC000004270857 522791147 /nfs/dbraw/zinc/79/11/47/522791147.db2.gz WKZLOBWJCQENOT-UHFFFAOYSA-N 1 0 344.367 2.498 50 30 EEEARO COc1ccc(OCCC[NH3+])c(C(=O)N2CCC[C@](C)(C#N)C2)c1 ZINC000299797793 258101863 /nfs/dbraw/zinc/10/18/63/258101863.db2.gz PHPZONFFKIYXDH-GOSISDBHSA-N 1 0 331.416 2.189 50 30 EEEARO C=CCOc1c(Br)cc(C[NH2+]C[C@@H](C)O)cc1OC ZINC000002178122 462590438 /nfs/dbraw/zinc/59/04/38/462590438.db2.gz UUZWKXXQNBJPJN-SNVBAGLBSA-N 1 0 330.222 2.493 50 30 EEEARO COc1ccc(C[NH2+]CCCCCc2[nH]nc(N)c2C#N)cc1OC ZINC000008706393 462792106 /nfs/dbraw/zinc/79/21/06/462792106.db2.gz OHMAXUBAMXRMJY-UHFFFAOYSA-N 1 0 343.431 2.383 50 30 EEEARO Cn1ncc2c1ncnc2ONC(=[NH2+])c1ccc(C(F)(F)F)cc1 ZINC000015923388 462966491 /nfs/dbraw/zinc/96/64/91/462966491.db2.gz HUKVEFAIURNYTG-UHFFFAOYSA-N 1 0 336.277 2.081 50 30 EEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccco1 ZINC000104237412 463411046 /nfs/dbraw/zinc/41/10/46/463411046.db2.gz MCQJYNGYJZACOC-IDTYTIONSA-N 1 0 344.367 2.246 50 30 EEEARO N#Cc1ccc(C[N@H+]2CCC[C@@]3(CCC(=O)N(CCCO)C3)C2)cc1 ZINC000082114731 463515340 /nfs/dbraw/zinc/51/53/40/463515340.db2.gz SNACLFIEFBPFLJ-HXUWFJFHSA-N 1 0 341.455 2.145 50 30 EEEARO C=CCn1c(SCc2noc(C3CC3)n2)nnc1C1CC[NH2+]CC1 ZINC000426477710 534446293 /nfs/dbraw/zinc/44/62/93/534446293.db2.gz JPQSMZSTJDPOKI-UHFFFAOYSA-N 1 0 346.460 2.484 50 30 EEEARO CC(C)(O)C#Cc1ccc(C[NH+]2CCC(c3nnc[nH]3)CC2)s1 ZINC000820608323 798589891 /nfs/dbraw/zinc/58/98/91/798589891.db2.gz RCAFWUZPUZPYHT-UHFFFAOYSA-N 1 0 330.457 2.368 50 30 EEEARO CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)OCC[C@@H]1CCCC[NH2+]1)C(=O)C2 ZINC000085224725 463640980 /nfs/dbraw/zinc/64/09/80/463640980.db2.gz AQLSUPYXLHXAKQ-JKIFEVAISA-N 1 0 343.489 2.260 50 30 EEEARO C=CCOc1cccc(NC(=O)N2CCC[C@@](O)(C[NH+](C)C)C2)c1 ZINC000096140493 463185763 /nfs/dbraw/zinc/18/57/63/463185763.db2.gz VTAJCWDEDVMTBF-GOSISDBHSA-N 1 0 333.432 2.172 50 30 EEEARO COCCN(C(=O)Nc1ccc(C#N)cc1F)C1CC[NH+](C)CC1 ZINC000097475551 463358433 /nfs/dbraw/zinc/35/84/33/463358433.db2.gz GHDRRBHVDZSIAG-UHFFFAOYSA-N 1 0 334.395 2.272 50 30 EEEARO C#CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1ccc(OC)cc1 ZINC000036102147 518304578 /nfs/dbraw/zinc/30/45/78/518304578.db2.gz SNSMWHCETDJOOF-KRWDZBQOSA-N 1 0 329.396 2.301 50 30 EEEARO COc1cc(C[NH2+]CCN(C)C)cc(Br)c1OCC#N ZINC000023114593 202097721 /nfs/dbraw/zinc/09/77/21/202097721.db2.gz CCSORUOCATVIHI-UHFFFAOYSA-N 1 0 342.237 2.011 50 30 EEEARO N#Cc1ccc(C[NH+]2CCC(C(=O)NCC(F)(F)F)CC2)cc1 ZINC000027777714 202160536 /nfs/dbraw/zinc/16/05/36/202160536.db2.gz MLRCMCIPPPSWHM-UHFFFAOYSA-N 1 0 325.334 2.449 50 30 EEEARO COCCN1C[C@]2(CCC[N@H+](Cc3cccc(C#N)c3)C2)CCC1=O ZINC000077452818 203389026 /nfs/dbraw/zinc/38/90/26/203389026.db2.gz SRGKPPPHDLJYPF-HXUWFJFHSA-N 1 0 341.455 2.409 50 30 EEEARO N#Cc1cccnc1N1CC[N@H+](Cc2cccc3cc[nH]c32)C[C@@H](O)C1 ZINC000097480427 463358444 /nfs/dbraw/zinc/35/84/44/463358444.db2.gz DQIMDCIJYCDTFG-GOSISDBHSA-N 1 0 347.422 2.118 50 30 EEEARO N#Cc1ccc(C[N@@H+]2CCCN(Cc3cn4cccnc4n3)CC2)cc1 ZINC000124410240 463420025 /nfs/dbraw/zinc/42/00/25/463420025.db2.gz DKLMGBROGWDETD-UHFFFAOYSA-N 1 0 346.438 2.309 50 30 EEEARO COc1cccc(C(=O)N2CCC(C)(C#N)CC2)c1OCCC[NH3+] ZINC000299769851 465884350 /nfs/dbraw/zinc/88/43/50/465884350.db2.gz JLCLITJTXQZIMR-UHFFFAOYSA-N 1 0 331.416 2.189 50 30 EEEARO COc1ccc(C(=O)C[n+]2ccc(-c3nnc4n3CCC4)cc2)cc1 ZINC000001749282 523592955 /nfs/dbraw/zinc/59/29/55/523592955.db2.gz BKLXSNUWBYMAQM-UHFFFAOYSA-N 1 0 335.387 2.070 50 30 EEEARO COc1cccc(C(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000005514704 525838926 /nfs/dbraw/zinc/83/89/26/525838926.db2.gz FVOJPGBCEIWGOS-UHFFFAOYSA-N 1 0 329.312 2.275 50 30 EEEARO N#Cc1ccc(N2CC[C@@H]([NH+]3CCC(Cn4cccn4)CC3)C2=O)cc1 ZINC000106184012 219618900 /nfs/dbraw/zinc/61/89/00/219618900.db2.gz PQQYEERCFGEOJV-LJQANCHMSA-N 1 0 349.438 2.272 50 30 EEEARO C=CC[C@@]1(CO)CCCN(c2cc(CC)[nH+]c(N3CCOCC3)n2)C1 ZINC000091486942 218013174 /nfs/dbraw/zinc/01/31/74/218013174.db2.gz BHNHGOVSCIBCBQ-LJQANCHMSA-N 1 0 346.475 2.031 50 30 EEEARO C=CCN1CC[C@@]2(CN(C(=O)CC3CCCC3)CC[N@H+]2C)CCC1=O ZINC000091604628 218031433 /nfs/dbraw/zinc/03/14/33/218031433.db2.gz GWTQXGDUTOKAST-HXUWFJFHSA-N 1 0 347.503 2.278 50 30 EEEARO C=CCN1CC[C@]2(CN(Cc3csc(C)n3)CC[N@H+]2C)CCC1=O ZINC000091988026 218099984 /nfs/dbraw/zinc/09/99/84/218099984.db2.gz UKLRORGXFUPCAP-SFHVURJKSA-N 1 0 348.516 2.136 50 30 EEEARO COc1ccc2c(c1O)[C@]13CC[N@H+](C)[C@H](C2)[C@@H]1C=C(OC)C(=O)C3 ZINC000005223924 295277593 /nfs/dbraw/zinc/27/75/93/295277593.db2.gz INYYVPJSBIVGPH-QUJCMNEKSA-N 1 0 329.396 2.018 50 30 biogenic,in-vitro EEEARO CCC1([C@](O)(C#CCN(CCO)CCO)c2ccccc2)CCCC1 ZINC000002287069 462591464 /nfs/dbraw/zinc/59/14/64/462591464.db2.gz RCRWYFXYCCMUGE-NRFANRHFSA-N 1 0 345.483 2.135 50 30 EEEARO NC(=O)c1ccc[n+](CC(=O)Nc2ccccc2-c2ccccc2)c1 ZINC000006652441 462694456 /nfs/dbraw/zinc/69/44/56/462694456.db2.gz CHKFTSWDKYQKNA-UHFFFAOYSA-O 1 0 332.383 2.379 50 30 EEEARO C=CC[C@@]1(CO)CCC[N@@H+](C2CCN(C(=O)c3ccncc3)CC2)C1 ZINC000091595978 462890490 /nfs/dbraw/zinc/89/04/90/462890490.db2.gz FDAVBAKLGPKCNH-HXUWFJFHSA-N 1 0 343.471 2.337 50 30 EEEARO C=CC[C@@]1(CO)CCC[N@@H+](CCCOc2ccc(C(N)=O)cc2)C1 ZINC000091877126 462911445 /nfs/dbraw/zinc/91/14/45/462911445.db2.gz AWTZCRNJZPSGJH-LJQANCHMSA-N 1 0 332.444 2.205 50 30 EEEARO C=CCOc1ccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000019871804 212077837 /nfs/dbraw/zinc/07/78/37/212077837.db2.gz WWCWXLCJUMTDDQ-UHFFFAOYSA-N 1 0 346.452 2.231 50 30 EEEARO CCCc1nnsc1C(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000075165154 462689848 /nfs/dbraw/zinc/68/98/48/462689848.db2.gz LEEFBXFKECZQAL-UHFFFAOYSA-N 1 0 342.468 2.356 50 30 EEEARO C[C@@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(CCO)CC2)CC(C)(C)C1 ZINC000019361280 463017171 /nfs/dbraw/zinc/01/71/71/463017171.db2.gz PURXJYWXKBULRX-IXDOHACOSA-N 1 0 344.565 2.126 50 30 EEEARO C=CCSc1nc2ccccc2n1C[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000025605892 463131329 /nfs/dbraw/zinc/13/13/29/463131329.db2.gz KNAWYLGWNINYFP-CYBMUJFWSA-N 1 0 330.457 2.469 50 30 EEEARO COc1cc(C(=O)ON=C2C[C@H]3CC[C@@H](C2)[N@H+]3C)cc(OC)c1OC ZINC000000027593 522172105 /nfs/dbraw/zinc/17/21/05/522172105.db2.gz VRJOZKQKYDFLGF-OKILXGFUSA-N 1 0 348.399 2.482 50 30 biogenic,in-vitro EEEARO CN(C)[C@@H](C[NH2+]C[C@H](O)COc1ccc(C#N)cc1)c1ccccc1 ZINC000025605724 212491054 /nfs/dbraw/zinc/49/10/54/212491054.db2.gz PGVZSFKHIKEBNK-ICSRJNTNSA-N 1 0 339.439 2.190 50 30 EEEARO C[NH+](C)CCN(CCO)C(=O)c1cccc(-c2cccc(C#N)c2)c1 ZINC000426395427 241276814 /nfs/dbraw/zinc/27/68/14/241276814.db2.gz STEAOJWLGHPTJW-UHFFFAOYSA-N 1 0 337.423 2.221 50 30 EEEARO COc1nccc(NCc2cc3n(n2)CC[N@H+](CC(C)C)C3)c1C#N ZINC000091793704 218068041 /nfs/dbraw/zinc/06/80/41/218068041.db2.gz JUNFHLOPZUOXAT-UHFFFAOYSA-N 1 0 340.431 2.242 50 30 EEEARO Cc1ccc(S(=O)(=O)NCC#CC[N@@H+](C)Cc2ccccc2)s1 ZINC000085470669 462550082 /nfs/dbraw/zinc/55/00/82/462550082.db2.gz QFHJGKZXCWWZAA-UHFFFAOYSA-N 1 0 348.493 2.470 50 30 EEEARO CCOC(=O)c1cc[n+](CC(=O)c2cc3ccccc3oc2=O)cc1 ZINC000002482056 462594382 /nfs/dbraw/zinc/59/43/82/462594382.db2.gz YCCGCGZHQFMNLA-UHFFFAOYSA-N 1 0 338.339 2.140 50 30 EEEARO C=C(C)C[NH+]1CCC(NC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)CC1 ZINC000121873878 463209567 /nfs/dbraw/zinc/20/95/67/463209567.db2.gz ZPMKGRLDKAMYCX-VQIMIIECSA-N 1 0 335.492 2.364 50 30 EEEARO N#Cc1ccc(N2CC[C@H]([NH+]3CCC(Cn4cccn4)CC3)C2=O)cc1 ZINC000106184015 463507616 /nfs/dbraw/zinc/50/76/16/463507616.db2.gz PQQYEERCFGEOJV-IBGZPJMESA-N 1 0 349.438 2.272 50 30 EEEARO C=CCn1cc(C[NH2+]C2CCN(c3ncccc3C#N)CC2)c(C)n1 ZINC000055131591 519281780 /nfs/dbraw/zinc/28/17/80/519281780.db2.gz MSBBWKSELXRWFL-UHFFFAOYSA-N 1 0 336.443 2.403 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccs1 ZINC000008743539 521754998 /nfs/dbraw/zinc/75/49/98/521754998.db2.gz WRWBEDAGZRAITG-MRPLLJTBSA-N 1 0 346.408 2.324 50 30 EEEARO CCC[C@H]1C[N@H+](CCN2CCCC2=O)C[C@@H]1Nc1ccc(C#N)cn1 ZINC000219562875 785803671 /nfs/dbraw/zinc/80/36/71/785803671.db2.gz INQDKHPRADYFTG-IRXDYDNUSA-N 1 0 341.459 2.088 50 30 EEEARO COc1ccc2[nH]cc(CCNC(=[NH2+])Nc3nc(C)cc(C)n3)c2c1 ZINC000054254424 214226937 /nfs/dbraw/zinc/22/69/37/214226937.db2.gz BSWPYTAWVFUDIF-UHFFFAOYSA-N 1 0 338.415 2.362 50 30 EEEARO N#Cc1cc2c(ccn([C@@H]3CC[N@H+](Cc4ccccc4)C3)c2=O)nc1O ZINC000067743668 215202008 /nfs/dbraw/zinc/20/20/08/215202008.db2.gz ISYTULJVOQHETL-MRXNPFEDSA-N 1 0 346.390 2.421 50 30 EEEARO C[N@@H+]1CCC[C@H](CCC(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000092107985 218122693 /nfs/dbraw/zinc/12/26/93/218122693.db2.gz GLADPXLJRLCIPX-GOSISDBHSA-N 1 0 340.471 2.329 50 30 EEEARO COCC[NH2+][C@H](c1ccc(C#N)cc1)[C@H]1CCN(CC2CC2)C1=O ZINC000096663712 285082088 /nfs/dbraw/zinc/08/20/88/285082088.db2.gz QZEJUHKUELILPB-QZTJIDSGSA-N 1 0 327.428 2.094 50 30 EEEARO CCOC(=O)[C@]1(CC#N)C[N@H+](Cc2ccccc2)CCC12OCCO2 ZINC000382634732 258001603 /nfs/dbraw/zinc/00/16/03/258001603.db2.gz LUNGEURZPRWQAL-SFHVURJKSA-N 1 0 344.411 2.099 50 30 EEEARO COc1c2c(cc3c1[C@@H](C#CC[NH+]1CCCC1)N(C)CC3)OCO2 ZINC000000487088 274090671 /nfs/dbraw/zinc/09/06/71/274090671.db2.gz GBBHOVXMTWFAEM-OAHLLOKOSA-N 1 0 328.412 2.052 50 30 biogenic EEEARO CN(C)c1ccc(/C=[NH+]/CCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000003252048 462613496 /nfs/dbraw/zinc/61/34/96/462613496.db2.gz DPUKJXYTRFOZIC-CPNJWEJPSA-N 1 0 331.441 2.062 50 30 EEEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC([C@H](O)c2ccccn2)CC1 ZINC000091966328 462916526 /nfs/dbraw/zinc/91/65/26/462916526.db2.gz HQKLXXXWSPXJES-KRWDZBQOSA-N 1 0 339.443 2.441 50 30 EEEARO CCC#CC[NH+]1CCC(c2cc(N3CCOCC3)nc(C)n2)CC1 ZINC000072430174 216222067 /nfs/dbraw/zinc/22/20/67/216222067.db2.gz LZFBLHNLPVGURF-UHFFFAOYSA-N 1 0 328.460 2.214 50 30 EEEARO C=CCN1CC[C@]2(CN(C(=O)CC3CCCC3)CC[N@H+]2C)CCC1=O ZINC000091604625 218031651 /nfs/dbraw/zinc/03/16/51/218031651.db2.gz GWTQXGDUTOKAST-FQEVSTJZSA-N 1 0 347.503 2.278 50 30 EEEARO N#Cc1ccc(CN2C[C@H](CO)[C@H](C[NH+]3CCCCCC3)C2)cc1 ZINC000092099267 218119733 /nfs/dbraw/zinc/11/97/33/218119733.db2.gz XAOCXJHNIMVCOP-WOJBJXKFSA-N 1 0 327.472 2.475 50 30 EEEARO CC[NH+](CC)CCN1CC(=O)C(c2nc3ccccc3s2)=C1N ZINC000008844122 211011005 /nfs/dbraw/zinc/01/10/05/211011005.db2.gz URFORDOGKXPRGV-UHFFFAOYSA-N 1 0 330.457 2.150 50 30 EEEARO C=CCOc1ccccc1C[NH2+]CCc1ccc(S(N)(=O)=O)cc1 ZINC000019871800 463022831 /nfs/dbraw/zinc/02/28/31/463022831.db2.gz WJMXAFWDYAJTKO-UHFFFAOYSA-N 1 0 346.452 2.231 50 30 EEEARO Cc1n[nH]c(C)c1CCC[NH2+]C1CCN(c2cc(C#N)ccn2)CC1 ZINC000095515401 463100736 /nfs/dbraw/zinc/10/07/36/463100736.db2.gz OYZXBSPYBFJLHM-UHFFFAOYSA-N 1 0 338.459 2.484 50 30 EEEARO CCc1cc(C#N)ccc1NC(=O)N1CC[NH+](CCCOC)CC1 ZINC000095530166 463105661 /nfs/dbraw/zinc/10/56/61/463105661.db2.gz IHVKIZNDXJGXCL-UHFFFAOYSA-N 1 0 330.432 2.307 50 30 EEEARO C#CCOc1cc(F)ccc1NC(=O)N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000101356007 463377570 /nfs/dbraw/zinc/37/75/70/463377570.db2.gz CLJLQLWOMBOQIG-OAHLLOKOSA-N 1 0 329.375 2.316 50 30 EEEARO CN(C[C@@H]1CCCC[N@@H+]1C)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000216941396 536421728 /nfs/dbraw/zinc/42/17/28/536421728.db2.gz OXGPJEOFTBHONK-SFHVURJKSA-N 1 0 328.456 2.365 50 30 EEEARO C=C(C)COc1ccccc1C[N@@H+]1CCC[C@H](C(=O)NCCCO)C1 ZINC000055344697 214309655 /nfs/dbraw/zinc/30/96/55/214309655.db2.gz MCIFANISOUMGRT-SFHVURJKSA-N 1 0 346.471 2.352 50 30 EEEARO N#Cc1ccc(N2CC[N@H+](CC3CCCCC3)[C@H](CCO)C2)nc1 ZINC000072419592 216207422 /nfs/dbraw/zinc/20/74/22/216207422.db2.gz HOZMHWXOUWYMBJ-GOSISDBHSA-N 1 0 328.460 2.407 50 30 EEEARO COc1ccc(/C=C/c2nc(C#N)c(N3CC[NH2+]CC3)o2)cc1OC ZINC000021799715 212251308 /nfs/dbraw/zinc/25/13/08/212251308.db2.gz BVLRKWQFCARAMP-GQCTYLIASA-N 1 0 340.383 2.143 50 30 EEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(F)c1 ZINC000020100126 212100521 /nfs/dbraw/zinc/10/05/21/212100521.db2.gz VLCFLIXAXFXDGE-MRXNPFEDSA-N 1 0 334.391 2.452 50 30 EEEARO COCCC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21 ZINC000004028579 292363133 /nfs/dbraw/zinc/36/31/33/292363133.db2.gz MUTNTWORRQUWBW-INRFCZIPSA-N 1 0 337.460 2.140 50 30 biogenic EEEARO CCOC(=O)c1ccc(NC(=O)C[n+]2cc3ccccc3cn2)cc1 ZINC000002519848 209863656 /nfs/dbraw/zinc/86/36/56/209863656.db2.gz GYCSEKPSIWZWSL-UHFFFAOYSA-O 1 0 336.371 2.338 50 30 EEEARO CCn1cc(C[N@H+]2C[C@@H](c3ccc(C)o3)[C@H](NC(C)=O)C2)cc1C#N ZINC000091818710 218070457 /nfs/dbraw/zinc/07/04/57/218070457.db2.gz RUJSUQQPBYWRMM-QZTJIDSGSA-N 1 0 340.427 2.385 50 30 EEEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2cccc(OCC)c2)C1=O ZINC000002189066 462590027 /nfs/dbraw/zinc/59/00/27/462590027.db2.gz PWNGRPVOEVQJBF-CQSZACIVSA-N 1 0 349.456 2.436 50 30 EEEARO CCCCN(CC#Cc1ccccc1)C(=O)C[C@H]1CN(C)CC[N@@H+]1C ZINC000065397704 462763517 /nfs/dbraw/zinc/76/35/17/462763517.db2.gz QTWZLGMPEHNETF-FQEVSTJZSA-N 1 0 341.499 2.303 50 30 EEEARO [NH2+]=C1NC(Nc2ccc(Cl)cc2)=N[C@H](c2ccc3c(c2)OCO3)N1 ZINC000096026522 463142574 /nfs/dbraw/zinc/14/25/74/463142574.db2.gz CRBAHNXPHQQJDN-CQSZACIVSA-N 1 0 343.774 2.472 50 30 EEEARO C[C@H](C(=O)[C@@H](C#N)C(=O)NC1CCCC1)N1CCc2ccccc2C1 ZINC000101831579 463383058 /nfs/dbraw/zinc/38/30/58/463383058.db2.gz ZBZQSMAWLHGNEC-RDTXWAMCSA-N 1 0 339.439 2.201 50 30 EEEARO CN(C[C@H]1CCCC[N@@H+]1C)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000216941412 536443790 /nfs/dbraw/zinc/44/37/90/536443790.db2.gz OXGPJEOFTBHONK-GOSISDBHSA-N 1 0 328.456 2.365 50 30 EEEARO CCn1ccc(C(=O)NC[C@@H]2CC[N@H+](Cc3ccccc3C#N)C2)n1 ZINC000067769948 215208137 /nfs/dbraw/zinc/20/81/37/215208137.db2.gz AITOZHUOTICEJQ-HNNXBMFYSA-N 1 0 337.427 2.027 50 30 EEEARO Cc1ncc(C[N@@H+]2CC[C@@H](Nc3nccnc3C#N)[C@@H](C)C2)s1 ZINC000110613682 220049127 /nfs/dbraw/zinc/04/91/27/220049127.db2.gz BOWLQIKOJRTRTF-SMDDNHRTSA-N 1 0 328.445 2.436 50 30 EEEARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3ccc(C#N)nc3)CC2)o1 ZINC000299774962 258085541 /nfs/dbraw/zinc/08/55/41/258085541.db2.gz JJFFAVCRJAZCFP-UHFFFAOYSA-N 1 0 338.411 2.497 50 30 EEEARO CCC#CC[N@@H+]1CCC[C@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1 ZINC000077486001 462994079 /nfs/dbraw/zinc/99/40/79/462994079.db2.gz KOAXCWBBGQNZSL-FQEVSTJZSA-N 1 0 340.471 2.403 50 30 EEEARO Cc1c(C#N)c2ncn(CCC[NH+](C)C)c(=O)c2n1-c1ccccc1 ZINC000000535294 209653993 /nfs/dbraw/zinc/65/39/93/209653993.db2.gz QYXVMFFNXHKZMB-UHFFFAOYSA-N 1 0 335.411 2.319 50 30 EEEARO N#Cc1cccc(C[N@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCCCO)C2)c1 ZINC000072423502 216212735 /nfs/dbraw/zinc/21/27/35/216212735.db2.gz SBWPUAHXAUTUNP-RBUKOAKNSA-N 1 0 341.455 2.144 50 30 EEEARO CN(C)c1ncc2c(n1)CCC[C@@H]2[NH2+]Cc1cc(C#CCO)cs1 ZINC000015065606 211795001 /nfs/dbraw/zinc/79/50/01/211795001.db2.gz ZJALSDHLODSSBB-INIZCTEOSA-N 1 0 342.468 2.115 50 30 EEEARO N#Cc1cnc(NCC2CC[NH+](C[C@H](O)c3ccccc3)CC2)cn1 ZINC000123934953 222354127 /nfs/dbraw/zinc/35/41/27/222354127.db2.gz ZSWGHBFJYUHXBE-SFHVURJKSA-N 1 0 337.427 2.206 50 30 EEEARO C=CC[C@]1(CO)CCC[N@H+](CCC(=O)NCc2ccc(F)cc2)C1 ZINC000091794164 462908077 /nfs/dbraw/zinc/90/80/77/462908077.db2.gz AAFFANCAWYENGT-IBGZPJMESA-N 1 0 334.435 2.483 50 30 EEEARO C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)COc1ccc(CC#N)cc1 ZINC000106661808 463530540 /nfs/dbraw/zinc/53/05/40/463530540.db2.gz BKLFRFXIJCIGRT-QZTJIDSGSA-N 1 0 327.428 2.217 50 30 EEEARO CC(C)S(=O)(=O)N1CC[C@@H]([NH2+]Cc2cccc(C#N)c2)[C@@H](C)C1 ZINC000106918585 463552058 /nfs/dbraw/zinc/55/20/58/463552058.db2.gz DOQVORJTTOOIBW-WMLDXEAASA-N 1 0 335.473 2.096 50 30 EEEARO CN(C)c1ccc(/C=[NH+]/[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000493723 522135509 /nfs/dbraw/zinc/13/55/09/522135509.db2.gz MQGSWEZTORQHAY-FHIITYSISA-N 1 0 343.383 2.174 50 30 EEEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@]3(CNC(=O)O3)CC2)s1 ZINC000828305620 800672019 /nfs/dbraw/zinc/67/20/19/800672019.db2.gz YSSWZGZCNIVVDM-SFHVURJKSA-N 1 0 348.468 2.335 50 30 EEEARO N#Cc1c(N)nc2c(c1-c1cnc(-c3ccccc3)nc1)C[NH2+]CC2 ZINC000072152261 216040722 /nfs/dbraw/zinc/04/07/22/216040722.db2.gz KJQBLNKUHYYUGB-UHFFFAOYSA-N 1 0 328.379 2.305 50 30 EEEARO N#Cc1ccc(OCc2nnc([C@H]3C[C@@H]([NH3+])C3)n2C2CC2)c(F)c1 ZINC000243914742 243033160 /nfs/dbraw/zinc/03/31/60/243033160.db2.gz BKFQOQDHZIWEOU-TXEJJXNPSA-N 1 0 327.363 2.407 50 30 EEEARO CS(=O)(=O)O[C@@H]1CCOC2(CC[NH+](Cc3ccccc3)CC2)C1 ZINC000066323533 278114886 /nfs/dbraw/zinc/11/48/86/278114886.db2.gz NDPXFTKKMLHXBB-MRXNPFEDSA-N 1 0 339.457 2.176 50 30 EEEARO COc1cccc(C[NH2+]CCCCCc2[nH]nc(N)c2C#N)c1OC ZINC000014075268 462908954 /nfs/dbraw/zinc/90/89/54/462908954.db2.gz VTNOSVUTFXBBNR-UHFFFAOYSA-N 1 0 343.431 2.383 50 30 EEEARO COc1ccc([C@@H]2N=C(Nc3ccccc3)NC(=[NH2+])N2)cc1OC ZINC000019798670 463022686 /nfs/dbraw/zinc/02/26/86/463022686.db2.gz MAEYMGYDYJVMAQ-HNNXBMFYSA-N 1 0 325.372 2.107 50 30 EEEARO COc1nccc(N2C[C@@H]3CC[N@H+](Cc4cccc(C)n4)[C@@H]3C2)c1C#N ZINC000082083196 463512381 /nfs/dbraw/zinc/51/23/81/463512381.db2.gz ITAJOSUUMZFEEG-HNAYVOBHSA-N 1 0 349.438 2.376 50 30 EEEARO COc1nccc(N2CC[N@@H+](C3CCCCC3)[C@@H](CCO)C2)c1C#N ZINC000106964865 463555319 /nfs/dbraw/zinc/55/53/19/463555319.db2.gz NYANRBBQSRFIMZ-INIZCTEOSA-N 1 0 344.459 2.168 50 30 EEEARO C=CCn1c(S[C@@H](C)C(=O)N2CCCC2)nnc1C1CC[NH2+]CC1 ZINC000426641567 534447031 /nfs/dbraw/zinc/44/70/31/534447031.db2.gz PNYBNGIAMUGPSC-ZDUSSCGKSA-N 1 0 349.504 2.034 50 30 EEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000004682072 523370077 /nfs/dbraw/zinc/37/00/77/523370077.db2.gz PYPBKMDOYWNVGI-UHFFFAOYSA-N 1 0 329.312 2.389 50 30 EEEARO C=CCn1c(=O)c(C[NH2+]CCn2cncn2)cc2cc3c(cc21)CCC3 ZINC000015072732 684831100 /nfs/dbraw/zinc/83/11/00/684831100.db2.gz XGYYZWZLJSKOLO-UHFFFAOYSA-N 1 0 349.438 2.058 50 30 EEEARO COc1ccc(OCCC[NH3+])c(C(=O)N2CCC[C@@](C)(C#N)C2)c1 ZINC000299797799 258101805 /nfs/dbraw/zinc/10/18/05/258101805.db2.gz PHPZONFFKIYXDH-SFHVURJKSA-N 1 0 331.416 2.189 50 30 EEEARO C=C(C)C[N@@H+](C)C[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000012003281 462842312 /nfs/dbraw/zinc/84/23/12/462842312.db2.gz AEEHVLDWDUDUFK-GOSISDBHSA-N 1 0 338.398 2.326 50 30 EEEARO COCCN1C[C@]2(CCC[N@H+](Cc3ccccc3C#N)C2)CCC1=O ZINC000077376278 462975240 /nfs/dbraw/zinc/97/52/40/462975240.db2.gz PUSMOGSESMDLSA-HXUWFJFHSA-N 1 0 341.455 2.409 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccco1 ZINC000019883761 463022171 /nfs/dbraw/zinc/02/21/71/463022171.db2.gz CIENHCCPHMMPGK-AWEZNQCLSA-N 1 0 346.408 2.481 50 30 EEEARO C[NH+]=C(NCc1ccco1)NC[C@H](c1cccc(OC)c1)N(C)C ZINC000103337612 463400471 /nfs/dbraw/zinc/40/04/71/463400471.db2.gz SPANGSLNQJRKMS-QGZVFWFLSA-N 1 0 330.432 2.256 50 30 EEEARO COc1ccc(C(=[NH2+])NOC(=O)c2cccc(OC)c2OC)cc1 ZINC000005013797 523371321 /nfs/dbraw/zinc/37/13/21/523371321.db2.gz HXLQYELHMVBDII-UHFFFAOYSA-N 1 0 330.340 2.190 50 30 EEEARO CCOC(=O)[C@H]1CCC[N@H+](CCC(=O)Nc2sccc2C#N)C1 ZINC000021365099 212223060 /nfs/dbraw/zinc/22/30/60/212223060.db2.gz VSUVCBGJHFJQIJ-ZDUSSCGKSA-N 1 0 335.429 2.223 50 30 EEEARO OCC[NH+]1CCN(CC#CCn2c3ccccc3c3ccccc32)CC1 ZINC000019313178 212014134 /nfs/dbraw/zinc/01/41/34/212014134.db2.gz GQYYBPZGNULJLX-UHFFFAOYSA-N 1 0 347.462 2.408 50 30 EEEARO C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000012421451 211374197 /nfs/dbraw/zinc/37/41/97/211374197.db2.gz IAFFRPSKIJMCEA-RBUKOAKNSA-N 1 0 334.435 2.127 50 30 EEEARO CN(CCC#N)c1ccc([C@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1 ZINC000007126959 462722315 /nfs/dbraw/zinc/72/23/15/462722315.db2.gz DPSWUKREBNTIFD-KRWDZBQOSA-N 1 0 345.410 2.482 50 30 EEEARO CC[C@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC[N@@H+]1C(C)C ZINC000067855577 463057615 /nfs/dbraw/zinc/05/76/15/463057615.db2.gz RPLMKKGXXDIYNS-HNNXBMFYSA-N 1 0 332.444 2.347 50 30 EEEARO C#CCOc1ccc(C[NH+]2CCC3(CNC(=O)C3)CC2)cc1Cl ZINC000065459156 462774639 /nfs/dbraw/zinc/77/46/39/462774639.db2.gz QTNABMQGKMBHNR-UHFFFAOYSA-N 1 0 332.831 2.454 50 30 EEEARO CCc1nnc(CN2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)o1 ZINC000032893568 463399515 /nfs/dbraw/zinc/39/95/15/463399515.db2.gz QRJHTWAJCALKLP-UHFFFAOYSA-N 1 0 325.416 2.212 50 30 EEEARO C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(C)cc1C)C[C@H]1CCCO1 ZINC000036100885 463433867 /nfs/dbraw/zinc/43/38/67/463433867.db2.gz LDMUZHRTKAAVBX-VQTJNVASSA-N 1 0 331.456 2.295 50 30 EEEARO C=CCOc1c(C[NH2+]CCCN2CCOCC2)cccc1OCC ZINC000004670803 210243121 /nfs/dbraw/zinc/24/31/21/210243121.db2.gz XVKIYUBWTSYVTN-UHFFFAOYSA-N 1 0 334.460 2.462 50 30 EEEARO N#Cc1ccccc1C[N@H+]1CC[C@@H](CNC(=O)NCc2ccco2)C1 ZINC000067872985 215238270 /nfs/dbraw/zinc/23/82/70/215238270.db2.gz XQBCCRZWTCHQDS-HNNXBMFYSA-N 1 0 338.411 2.473 50 30 EEEARO CC(C)[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(C#CCO)cc3)c2C1 ZINC000072170307 216062311 /nfs/dbraw/zinc/06/23/11/216062311.db2.gz VGJQCDNLVOSGOB-UHFFFAOYSA-N 1 0 346.434 2.313 50 30 EEEARO C=CC[NH2+]C1CCN(c2ccc(C(=O)N3CCC[C@@H](O)C3)cc2)CC1 ZINC000011787404 211248733 /nfs/dbraw/zinc/24/87/33/211248733.db2.gz LRHFKJULWFDPKV-LJQANCHMSA-N 1 0 343.471 2.028 50 30 EEEARO COc1ccc(OC)c(NC(=O)C[n+]2cn(C)c3ccccc32)c1 ZINC000002532602 462595351 /nfs/dbraw/zinc/59/53/51/462595351.db2.gz YIBORCCHVKHYNM-UHFFFAOYSA-O 1 0 326.376 2.122 50 30 EEEARO C=CCN1CCN(CCn2cc(C[N@H+]3CCC[C@H](C)C3)c(C)n2)CC1 ZINC000065397977 462764037 /nfs/dbraw/zinc/76/40/37/462764037.db2.gz MGOMUFJRZKUFIH-SFHVURJKSA-N 1 0 345.535 2.227 50 30 EEEARO N#Cc1ccc(OCC(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000014093147 462909837 /nfs/dbraw/zinc/90/98/37/462909837.db2.gz XXXMTDOVEIOIQL-KRWDZBQOSA-N 1 0 339.395 2.483 50 30 EEEARO Cc1cccc(N2CC[NH+](CCC(=O)N3CCC[C@@H](C#N)C3)CC2)c1 ZINC000095383792 463072515 /nfs/dbraw/zinc/07/25/15/463072515.db2.gz ZSSLGSJBYNPOPN-SFHVURJKSA-N 1 0 340.471 2.269 50 30 EEEARO COC(=O)[C@@H](C)C[N@H+](CC(=O)N(C)C(C)(C)C#N)Cc1ccccc1 ZINC000058394350 463592365 /nfs/dbraw/zinc/59/23/65/463592365.db2.gz DWDDDSGHCNUMRN-HNNXBMFYSA-N 1 0 345.443 2.058 50 30 EEEARO CN(C)CC[NH2+]CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000022790334 212324988 /nfs/dbraw/zinc/32/49/88/212324988.db2.gz GVIVNMIULIHSAT-UHFFFAOYSA-N 1 0 334.489 2.368 50 30 EEEARO O=S(=O)(O[C@H]1C[NH+]2CCC1CC2)c1ccc(Br)cc1 ZINC000004322013 285044743 /nfs/dbraw/zinc/04/47/43/285044743.db2.gz UGGDLVOXHOUNSS-ZDUSSCGKSA-N 1 0 346.246 2.249 50 30 EEEARO COCC[NH2+][C@@H](c1ccc(C#N)cc1)[C@@H]1CCN(CC2CC2)C1=O ZINC000096663709 285081990 /nfs/dbraw/zinc/08/19/90/285081990.db2.gz QZEJUHKUELILPB-ROUUACIJSA-N 1 0 327.428 2.094 50 30 EEEARO Cc1nnc(N2CCN(Cc3ccccc3F)CC2)c(C#N)c1C ZINC000029374163 264014131 /nfs/dbraw/zinc/01/41/31/264014131.db2.gz HKOUJOJMYPDNAK-UHFFFAOYSA-N 1 0 325.391 2.426 50 30 EEEARO C=C1CC[NH+]([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1 ZINC000000006251 277814308 /nfs/dbraw/zinc/81/43/08/277814308.db2.gz NFEZZTICAUWDHU-RDTXWAMCSA-N 1 0 348.397 2.485 50 30 fda EEEARO C[C@@H]1C[C@@H](OC[C@H](S)C[NH+]2CCN(CCO)CC2)CC(C)(C)C1 ZINC000019361279 463018325 /nfs/dbraw/zinc/01/83/25/463018325.db2.gz PURXJYWXKBULRX-BRWVUGGUSA-N 1 0 344.565 2.126 50 30 EEEARO C=CCOc1cccc(NC(=O)N2CCC[C@](O)(C[NH+](C)C)C2)c1 ZINC000096140494 463186345 /nfs/dbraw/zinc/18/63/45/463186345.db2.gz VTAJCWDEDVMTBF-SFHVURJKSA-N 1 0 333.432 2.172 50 30 EEEARO C=CCC[C@@H](O)C[N@@H+](CCN1CCOCC1)Cc1ccc(C)cc1 ZINC000036101713 518716052 /nfs/dbraw/zinc/71/60/52/518716052.db2.gz DVFMJVWAXYBYFP-HXUWFJFHSA-N 1 0 332.488 2.456 50 30 EEEARO CCOC(=O)C(=NNc1cc(Cl)ccc1Cl)NCC[NH+](C)C ZINC000005591993 1204334798 /nfs/dbraw/zinc/33/47/98/1204334798.db2.gz ZQYSSHYGNQNJSE-UHFFFAOYSA-N 1 0 347.246 2.433 50 30 EEEARO C=CCOc1cccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)c1 ZINC000019871802 212077457 /nfs/dbraw/zinc/07/74/57/212077457.db2.gz LQVKUKSQSKDKGC-UHFFFAOYSA-N 1 0 346.452 2.231 50 30 EEEARO [NH2+]=C(NCc1ccco1)SCCN1C(=O)c2ccccc2C1=O ZINC000019672854 212054353 /nfs/dbraw/zinc/05/43/53/212054353.db2.gz WRQDXPOADISEIO-UHFFFAOYSA-N 1 0 329.381 2.124 50 30 EEEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)cc1OC ZINC000328579826 465062402 /nfs/dbraw/zinc/06/24/02/465062402.db2.gz AUASQXFQXHOCTO-NBVRZTHBSA-N 1 0 341.412 2.410 50 30 EEEARO C=C(C)C[N@H+](CC)C[C@@H](O)COc1ccc(C(=O)OC)cc1OC ZINC000006583827 462690571 /nfs/dbraw/zinc/69/05/71/462690571.db2.gz OFQPPFRXBUVCOE-OAHLLOKOSA-N 1 0 337.416 2.120 50 30 EEEARO CN(CCC#N)c1ccc([C@@H]2NC(=[NH2+])Nc3nc4ccccc4n32)cc1 ZINC000007126950 462723053 /nfs/dbraw/zinc/72/30/53/462723053.db2.gz DPSWUKREBNTIFD-QGZVFWFLSA-N 1 0 345.410 2.482 50 30 EEEARO Cc1nn(-c2ccccc2)c(CSc2nc(N)cc(N)[nH+]2)c1C#N ZINC000018541151 463011789 /nfs/dbraw/zinc/01/17/89/463011789.db2.gz UAERRPUTPVEEJI-UHFFFAOYSA-N 1 0 337.412 2.299 50 30 EEEARO N#Cc1ccc(C[N@H+]2CCC[C@]3(CCC(=O)N(CCCO)C3)C2)cc1 ZINC000082114728 463515497 /nfs/dbraw/zinc/51/54/97/463515497.db2.gz SNACLFIEFBPFLJ-FQEVSTJZSA-N 1 0 341.455 2.145 50 30 EEEARO C=CCn1c(S[C@H](C)C(=O)N2CCCC2)nnc1C1CC[NH2+]CC1 ZINC000426641566 534447139 /nfs/dbraw/zinc/44/71/39/534447139.db2.gz PNYBNGIAMUGPSC-CYBMUJFWSA-N 1 0 349.504 2.034 50 30 EEEARO CCC(=O)OC1(C#CCOc2ccc(OC)cc2)CC[NH+](C)CC1 ZINC000002202827 462590549 /nfs/dbraw/zinc/59/05/49/462590549.db2.gz SLNMDCZGLGUNRF-UHFFFAOYSA-N 1 0 331.412 2.495 50 30 EEEARO C=CCNc1ccccc1C(=O)N1CCC(O)(C[NH+]2CCCC2)CC1 ZINC000065384070 462761726 /nfs/dbraw/zinc/76/17/26/462761726.db2.gz AHKQLPNPYWNZMG-UHFFFAOYSA-N 1 0 343.471 2.347 50 30 EEEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](Cc2ccc3c(c2)OC(=O)C3)C1 ZINC000065502609 462783600 /nfs/dbraw/zinc/78/36/00/462783600.db2.gz LBUNDFXMYJFWGT-HNNXBMFYSA-N 1 0 348.406 2.349 50 30 EEEARO C[NH+](C)[C@@H]1CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 ZINC001506401003 1114595882 /nfs/dbraw/zinc/59/58/82/1114595882.db2.gz YLKPJHXLQBGACD-GOSISDBHSA-N 1 0 328.456 2.365 50 30 EEEARO CCN/C(=[NH+]\CC)S[C@@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000100048902 219088830 /nfs/dbraw/zinc/08/88/30/219088830.db2.gz DMODIJUNUOQSPE-CQSZACIVSA-N 1 0 333.457 2.075 50 30 EEEARO COc1ccc2c(c1O)[C@]13CC[N@H+](C)[C@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000005510156 462662137 /nfs/dbraw/zinc/66/21/37/462662137.db2.gz INYYVPJSBIVGPH-VPZZIHKRSA-N 1 0 329.396 2.018 50 30 biogenic,in-vitro EEEARO C=CCNc1ccccc1C(=O)NCC[C@H](C)[NH+]1CCN(C)CC1 ZINC000065495147 462781960 /nfs/dbraw/zinc/78/19/60/462781960.db2.gz ICMLWFMLADUZKK-INIZCTEOSA-N 1 0 330.476 2.040 50 30 EEEARO N#Cc1cccnc1N1CCC([NH2+]C2CSCCSC2)CC1 ZINC000067641380 463031221 /nfs/dbraw/zinc/03/12/21/463031221.db2.gz ZBMOZZKIQJHOKV-UHFFFAOYSA-N 1 0 334.514 2.360 50 30 EEEARO C=CCC[C@@H](C[NH+]1CCCC1)Oc1ccc(CS(C)(=O)=O)cn1 ZINC000067872658 463061158 /nfs/dbraw/zinc/06/11/58/463061158.db2.gz DKFYPYONGXUTKD-INIZCTEOSA-N 1 0 338.473 2.436 50 30 EEEARO C=CCNC(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000015074342 518929530 /nfs/dbraw/zinc/92/95/30/518929530.db2.gz HLERGTQFAYACJS-SFHVURJKSA-N 1 0 342.487 2.060 50 30 EEEARO C=CCn1cc(C[NH2+][C@H]2CC(=O)N(Cc3cccc(F)c3)C2)c(C)n1 ZINC000020272473 519282411 /nfs/dbraw/zinc/28/24/11/519282411.db2.gz IVUJOABOTWGSMH-SFHVURJKSA-N 1 0 342.418 2.407 50 30 EEEARO CCOC(=O)c1ccc[n+](CC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000004831578 521533305 /nfs/dbraw/zinc/53/33/05/521533305.db2.gz 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ZINC000013154760 462887029 /nfs/dbraw/zinc/88/70/29/462887029.db2.gz PEFAWGUYHGUYEN-CQSZACIVSA-N 1 0 325.413 2.278 50 30 EEEARO CC[C@@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC[N@@H+]1C(C)C ZINC000067855576 463057176 /nfs/dbraw/zinc/05/71/76/463057176.db2.gz RPLMKKGXXDIYNS-OAHLLOKOSA-N 1 0 332.444 2.347 50 30 EEEARO CC#CC(=O)N1CCC[C@@H]([NH+]2CCN(c3cccc(Cl)c3)CC2)C1 ZINC000055270726 214299530 /nfs/dbraw/zinc/29/95/30/214299530.db2.gz MWPNUEOQCQVXQS-GOSISDBHSA-N 1 0 345.874 2.476 50 30 EEEARO CCCCCCCC(=O)N1CCN(C(=O)[C@@H]([NH3+])C(C)C)C[C@@H]1C ZINC000102992425 219246435 /nfs/dbraw/zinc/24/64/35/219246435.db2.gz UXJGBKKICNQQLP-RDJZCZTQSA-N 1 0 325.497 2.390 50 30 EEEARO COCCN1CC2(CCC1=O)CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000091656426 218041038 /nfs/dbraw/zinc/04/10/38/218041038.db2.gz QCDYSXJAWTYQJQ-UHFFFAOYSA-N 1 0 341.455 2.409 50 30 EEEARO COCCCN1CC2(CC1=O)CC[NH+](Cc1ccccc1C#N)CC2 ZINC000095381497 218313883 /nfs/dbraw/zinc/31/38/83/218313883.db2.gz GEUKAVDYQQQSTD-UHFFFAOYSA-N 1 0 341.455 2.409 50 30 EEEARO COCCC[N@@H+]1CC[C@H](CNC(=O)Nc2ccc(C#N)cc2F)C1 ZINC000096151131 463187976 /nfs/dbraw/zinc/18/79/76/463187976.db2.gz KWBISRIAFYMTLD-CQSZACIVSA-N 1 0 334.395 2.177 50 30 EEEARO CCCSc1ncc(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)cn1 ZINC000071551657 463418003 /nfs/dbraw/zinc/41/80/03/463418003.db2.gz PNCZFJOCFKHOEY-LLVKDONJSA-N 1 0 340.456 2.311 50 30 EEEARO CCOC(=O)c1cc[n+](CC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000004831581 521459968 /nfs/dbraw/zinc/45/99/68/521459968.db2.gz ZXVWYWGUIVHLHJ-UHFFFAOYSA-N 1 0 329.332 2.250 50 30 EEEARO C=CCN1C[C@H](C(=O)Nc2ccccc2C[NH+]2CCCC2)CC1=O ZINC000952961032 796076769 /nfs/dbraw/zinc/07/67/69/796076769.db2.gz AKIJICYHHJNUTO-MRXNPFEDSA-N 1 0 327.428 2.255 50 30 EEEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2ccccc2OC)C1=O ZINC000100056448 219089872 /nfs/dbraw/zinc/08/98/72/219089872.db2.gz XTCXIJHFRYPPQR-CYBMUJFWSA-N 1 0 335.429 2.046 50 30 EEEARO CCn1cc(C[N@@H+]2CCC[C@H](c3nc(CCOC)no3)C2)cc1C#N ZINC000072130676 216021113 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C=CCN1CC[C@@]2(CN(C(=O)OCCCC)CC[N@@H+]2C)CCC1=O ZINC000091603574 462892161 /nfs/dbraw/zinc/89/21/61/462892161.db2.gz GMKUNHKMNPLYEE-GOSISDBHSA-N 1 0 337.464 2.108 50 30 EEEARO C=CCOC[C@@H](O)C[N@@H+](CC)C[C@@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000036146642 213073233 /nfs/dbraw/zinc/07/32/33/213073233.db2.gz STGLJSQJJUXKBB-WMZOPIPTSA-N 1 0 348.443 2.074 50 30 EEEARO N#Cc1cccc(N2CC[N@H+](CC3CCCCC3)[C@H](CCO)C2)n1 ZINC000072463078 216245180 /nfs/dbraw/zinc/24/51/80/216245180.db2.gz NMFMUNUWVXWZTM-GOSISDBHSA-N 1 0 328.460 2.407 50 30 EEEARO COCC[C@@H]1C[N@H+](CCCC(=O)Nc2ccc(C#N)cc2)CCO1 ZINC000244691554 243056547 /nfs/dbraw/zinc/05/65/47/243056547.db2.gz JEWYMELXTYVFBG-QGZVFWFLSA-N 1 0 331.416 2.014 50 30 EEEARO CN1CCC[C@]2(CC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)C1=O ZINC000067866975 277086484 /nfs/dbraw/zinc/08/64/84/277086484.db2.gz FUBJJONILRBXGQ-LJQANCHMSA-N 1 0 346.496 2.315 50 30 EEEARO COC(=O)c1cccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[NH2+]2)c1 ZINC000071746780 277439744 /nfs/dbraw/zinc/43/97/44/277439744.db2.gz ZYIDWQQMFOFAIA-GXTWGEPZSA-N 1 0 334.379 2.338 50 30 EEEARO C=CCOC[C@H](O)C[N@@H+](CC)C[C@H]1CC(c2ccc(OC)cc2)=NO1 ZINC000104984686 463432353 /nfs/dbraw/zinc/43/23/53/463432353.db2.gz STGLJSQJJUXKBB-SJLPKXTDSA-N 1 0 348.443 2.074 50 30 EEEARO C[N@@H+]1CCC[C@H](CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000067673415 215179168 /nfs/dbraw/zinc/17/91/68/215179168.db2.gz OUUKTNROPMYXLQ-QGZVFWFLSA-N 1 0 328.456 2.271 50 30 EEEARO CN(C)[C@H](C[NH2+]C[C@H](O)COc1ccc(C#N)cc1)c1ccccc1 ZINC000025605731 212490791 /nfs/dbraw/zinc/49/07/91/212490791.db2.gz PGVZSFKHIKEBNK-AZUAARDMSA-N 1 0 339.439 2.190 50 30 EEEARO CC(C)COC(=NCCC[NH+](C)C)NC(=O)c1ccc2c(c1)OCO2 ZINC000004590503 462635029 /nfs/dbraw/zinc/63/50/29/462635029.db2.gz LIWOREYCTRPTHM-UHFFFAOYSA-N 1 0 349.431 2.125 50 30 EEEARO C=CC[N@@H+]1CCC=C(CN2CCC[C@@H](NC(=O)c3ccco3)C2)C1 ZINC000216504899 534847513 /nfs/dbraw/zinc/84/75/13/534847513.db2.gz YOVHOARPUWWEDJ-QGZVFWFLSA-N 1 0 329.444 2.292 50 30 EEEARO C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCC[N@H+]1CC1CCCCC1 ZINC000012029803 799952352 /nfs/dbraw/zinc/95/23/52/799952352.db2.gz XFYZCCBSMUAQIM-KRWDZBQOSA-N 1 0 335.492 2.182 50 30 EEEARO O=C(C[n+]1c2ccccc2n2c1SC[C@@H](O)C2)c1ccccc1 ZINC000013154759 462887323 /nfs/dbraw/zinc/88/73/23/462887323.db2.gz PEFAWGUYHGUYEN-AWEZNQCLSA-N 1 0 325.413 2.278 50 30 EEEARO CCC#CC[N@@H+]1CCC[C@@H](CNC(=O)COc2cccc(F)c2)C1 ZINC000822523051 798660543 /nfs/dbraw/zinc/66/05/43/798660543.db2.gz NUCWCVUNCVAMJC-INIZCTEOSA-N 1 0 332.419 2.446 50 30 EEEARO C=CC[N@@H+]1CCC[C@H]1C(=O)NCCOc1cccc2cccnc21 ZINC000534661275 468272701 /nfs/dbraw/zinc/27/27/01/468272701.db2.gz YLKTVDVKUYRAMY-INIZCTEOSA-N 1 0 325.412 2.380 50 30 EEEARO C=C(C)C[N@@H+](C)C[C@]1(O)CCCN(Cc2cccc(F)c2F)C1=O ZINC000012204526 800151391 /nfs/dbraw/zinc/15/13/91/800151391.db2.gz GPDBXXSTSCKSBX-GOSISDBHSA-N 1 0 338.398 2.326 50 30 EEEARO N#Cc1ccc(CN2CCC[N@@H+](Cc3ccc(C(N)=O)cc3)CC2)cc1 ZINC000023254086 202101194 /nfs/dbraw/zinc/10/11/94/202101194.db2.gz SUFFXWJDNGXWEF-UHFFFAOYSA-N 1 0 348.450 2.365 50 30 EEEARO COCCCN1C(=O)CC[C@H]2C[N@@H+](Cc3ccccc3C#N)CC[C@H]21 ZINC000072428696 203222599 /nfs/dbraw/zinc/22/25/99/203222599.db2.gz UNWGVAUYJOZZDM-RBUKOAKNSA-N 1 0 341.455 2.408 50 30 EEEARO C=CC[C@]1(CO)CCC[N@@H+](C2CCN(C(=O)c3ccccn3)CC2)C1 ZINC000092097443 218118984 /nfs/dbraw/zinc/11/89/84/218118984.db2.gz TXPBHMMPPLCMTB-FQEVSTJZSA-N 1 0 343.471 2.337 50 30 EEEARO CN1CCC[C@@]2(CC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C2)C1=O ZINC000067866978 277072440 /nfs/dbraw/zinc/07/24/40/277072440.db2.gz FUBJJONILRBXGQ-IBGZPJMESA-N 1 0 346.496 2.315 50 30 EEEARO Cc1cc(C)c(C#N)c(N2C[C@H](CO)[C@H](C[NH+]3CCCCCC3)C2)n1 ZINC000091365317 462875143 /nfs/dbraw/zinc/87/51/43/462875143.db2.gz UJQFAHIQYSXMKD-QZTJIDSGSA-N 1 0 342.487 2.491 50 30 EEEARO C[C@@H](C1CC1)[N@H+](C)CC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000110705399 463662483 /nfs/dbraw/zinc/66/24/83/463662483.db2.gz KBGXCZZEGKPGQH-QFBILLFUSA-N 1 0 340.471 2.126 50 30 EEEARO C=C(C)COc1cccc(C[NH2+]CCS(=O)(=O)N2CCCC2)c1 ZINC000055042619 526664312 /nfs/dbraw/zinc/66/43/12/526664312.db2.gz QBDGLMVKGAPACZ-UHFFFAOYSA-N 1 0 338.473 2.157 50 30 EEEARO C[NH+](C)[C@H](CNC(=O)COc1ccccc1C#N)c1cccc(F)c1 ZINC000032732320 202231003 /nfs/dbraw/zinc/23/10/03/202231003.db2.gz JMLVOUOQROPLLL-QGZVFWFLSA-N 1 0 341.386 2.495 50 30 EEEARO C=CCOC[C@H](O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000020725727 212165117 /nfs/dbraw/zinc/16/51/17/212165117.db2.gz FBXUFLWRPZQGOY-MRXNPFEDSA-N 1 0 344.377 2.391 50 30 EEEARO Cc1ccc(C[N@@H+]2CCN(c3ncccc3C#N)C[C@@H]2CCO)cc1 ZINC000072480533 203233308 /nfs/dbraw/zinc/23/33/08/203233308.db2.gz UBHDLVWRZSGINV-IBGZPJMESA-N 1 0 336.439 2.335 50 30 EEEARO CCCCCCCC(=O)N1CCC([NH2+][C@@H]2CCS(=O)(=O)C2)CC1 ZINC000101245960 204002285 /nfs/dbraw/zinc/00/22/85/204002285.db2.gz PCRQVRBKWPPWRE-MRXNPFEDSA-N 1 0 344.521 2.115 50 30 EEEARO COc1ccccc1N(CC1=CCOCC1)C(=O)C[n+]1ccccc1 ZINC000001740813 462586109 /nfs/dbraw/zinc/58/61/09/462586109.db2.gz DLOYLUZEPXUQIG-UHFFFAOYSA-N 1 0 339.415 2.363 50 30 EEEARO COc1ccc2oc(=O)c(C(=O)C[n+]3ccc(N(C)C)cc3)cc2c1 ZINC000002480134 462594346 /nfs/dbraw/zinc/59/43/46/462594346.db2.gz NXCAVZDILHVTAW-UHFFFAOYSA-N 1 0 339.371 2.038 50 30 EEEARO C[C@H](O)[C@H]1CCC[N@@H+]([C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1 ZINC000110711081 463662757 /nfs/dbraw/zinc/66/27/57/463662757.db2.gz DJESYXFDJSHQIA-ZVZYQTTQSA-N 1 0 327.428 2.146 50 30 EEEARO C[NH+]1CCC(CNC(=O)c2ccc(C#N)nc2)(c2ccccc2)CC1 ZINC000222734256 464133467 /nfs/dbraw/zinc/13/34/67/464133467.db2.gz MRTAXACXIQIHOM-UHFFFAOYSA-N 1 0 334.423 2.347 50 30 EEEARO CC(C)(O)C#Cc1cccc(C(=O)N2CC([NH+]3CCCCC3)C2)c1 ZINC000952986971 796154263 /nfs/dbraw/zinc/15/42/63/796154263.db2.gz CNFADLAVTAHEIW-UHFFFAOYSA-N 1 0 326.440 2.119 50 30 EEEARO CCC#CC[N@@H+]1CCC[C@H](CNC(=O)COc2cccc(F)c2)C1 ZINC000822523052 798660913 /nfs/dbraw/zinc/66/09/13/798660913.db2.gz NUCWCVUNCVAMJC-MRXNPFEDSA-N 1 0 332.419 2.446 50 30 EEEARO CC[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC000019902589 202025557 /nfs/dbraw/zinc/02/55/57/202025557.db2.gz HOKDXDLSPXLYQB-UHFFFAOYSA-N 1 0 346.500 2.465 50 30 EEEARO CCOc1ccc(NC(=O)N[C@H]2C[N@@H+](C(C)C)C[C@@H]2OC)cc1C#N ZINC000097301471 463354258 /nfs/dbraw/zinc/35/42/58/463354258.db2.gz ADOJXBZWEFTDBX-RDJZCZTQSA-N 1 0 346.431 2.186 50 30 EEEARO CC(C)(O)C#Cc1cccc(C(=O)NCC(C)(C)[NH+]2CCCC2)c1 ZINC000952975552 796119401 /nfs/dbraw/zinc/11/94/01/796119401.db2.gz ZEZBJMDUHZLSNS-UHFFFAOYSA-N 1 0 328.456 2.413 50 30 EEEARO C[C@H]1CCCC[N@@H+]1C1CN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000952977466 796123116 /nfs/dbraw/zinc/12/31/16/796123116.db2.gz NRADAXCMQHKCBH-AWEZNQCLSA-N 1 0 330.428 2.101 50 30 EEEARO N#Cc1ccc(C[NH+]2CCC(C(=O)NC[C@H]3CCCO3)CC2)cc1 ZINC000027613006 202157037 /nfs/dbraw/zinc/15/70/37/202157037.db2.gz VBXKCFUMLJZUCA-GOSISDBHSA-N 1 0 327.428 2.065 50 30 EEEARO CCCCCCCC(=O)N1CCC([NH2+][C@H]2CCS(=O)(=O)C2)CC1 ZINC000101245964 204002762 /nfs/dbraw/zinc/00/27/62/204002762.db2.gz PCRQVRBKWPPWRE-INIZCTEOSA-N 1 0 344.521 2.115 50 30 EEEARO N#Cc1cccc(N2CC[N@H+](CC3CCCCC3)[C@@H](CCO)C2)n1 ZINC000106991307 204222919 /nfs/dbraw/zinc/22/29/19/204222919.db2.gz NMFMUNUWVXWZTM-SFHVURJKSA-N 1 0 328.460 2.407 50 30 EEEARO Cc1nn(Cc2ccccc2)c(C)c1CNC(=[NH2+])N1CCSCC1 ZINC000104158102 463409593 /nfs/dbraw/zinc/40/95/93/463409593.db2.gz XTIFWOVZYQFISM-UHFFFAOYSA-N 1 0 343.500 2.412 50 30 EEEARO C#CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1ccc(OC)cc1 ZINC000036102149 518313659 /nfs/dbraw/zinc/31/36/59/518313659.db2.gz SNSMWHCETDJOOF-QGZVFWFLSA-N 1 0 329.396 2.301 50 30 EEEARO OCC#Cc1csc(CN2CCC([NH+]3CCSCC3)CC2)c1 ZINC000828644579 800791618 /nfs/dbraw/zinc/79/16/18/800791618.db2.gz GKADFNNDIAREQF-UHFFFAOYSA-N 1 0 336.526 2.105 50 30 EEEARO CO[C@H]1C[N@H+](Cc2cc(C#CCO)cs2)C[C@H]1Cc1cc(C)no1 ZINC001529173650 1121354303 /nfs/dbraw/zinc/35/43/03/1121354303.db2.gz ODVVPFSUSPSOMJ-QAPCUYQASA-N 1 0 346.452 2.078 50 30 EEEARO C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000012421450 207143313 /nfs/dbraw/zinc/14/33/13/207143313.db2.gz IAFFRPSKIJMCEA-OALUTQOASA-N 1 0 334.435 2.127 50 30 EEEARO CCCC[N@@H+]1CCn2nc(CNC(=O)c3cccc(C#N)c3)cc2C1 ZINC000299768232 258082773 /nfs/dbraw/zinc/08/27/73/258082773.db2.gz JAHSBYBNNKKAMC-UHFFFAOYSA-N 1 0 337.427 2.300 50 30 EEEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3cccn3-c3nccs3)c2C1 ZINC000072140474 290254210 /nfs/dbraw/zinc/25/42/10/290254210.db2.gz PVTABPDCBMCLOK-UHFFFAOYSA-N 1 0 336.424 2.438 50 30 EEEARO CCC[C@H]1C[N@H+](Cc2ccco2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000091706296 462899140 /nfs/dbraw/zinc/89/91/40/462899140.db2.gz PPOKDHDDRQDFPD-RDJZCZTQSA-N 1 0 345.443 2.317 50 30 EEEARO C[NH+](C)[C@H]1CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 ZINC001506401006 1114596195 /nfs/dbraw/zinc/59/61/95/1114596195.db2.gz YLKPJHXLQBGACD-SFHVURJKSA-N 1 0 328.456 2.365 50 30 EEEARO C=CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1ccc(F)cc1F ZINC000036031184 213057144 /nfs/dbraw/zinc/05/71/44/213057144.db2.gz VAOZNDFYGQTMIO-INIZCTEOSA-N 1 0 329.387 2.367 50 30 EEEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CC1CC1)C2 ZINC000019595064 212050473 /nfs/dbraw/zinc/05/04/73/212050473.db2.gz GOHMKCMIIPPOEK-OAHLLOKOSA-N 1 0 328.460 2.162 50 30 EEEARO N#C[C@]1(NC(=O)[C@H]2CCC[N@H+](Cc3ccccc3)C2)CCSC1 ZINC000106754649 204209614 /nfs/dbraw/zinc/20/96/14/204209614.db2.gz WSAITBZDJZLULO-FUHWJXTLSA-N 1 0 329.469 2.414 50 30 EEEARO CCC#CC[NH+]1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1 ZINC000091486022 218011961 /nfs/dbraw/zinc/01/19/61/218011961.db2.gz XWGQMMXTBWKUBD-UHFFFAOYSA-N 1 0 338.459 2.451 50 30 EEEARO N#Cc1ccc(NC(=O)NC2CC[NH+](Cc3ccco3)CC2)cn1 ZINC000299787375 258094438 /nfs/dbraw/zinc/09/44/38/258094438.db2.gz QJFFAYPUWSRHGA-UHFFFAOYSA-N 1 0 325.372 2.332 50 30 EEEARO CC(C)CN1CC[N@H+](Cc2ccc(C#CC(C)(C)O)cc2)CCC1=O ZINC000014993388 462938186 /nfs/dbraw/zinc/93/81/86/462938186.db2.gz SWKJSJHTJXLBFU-UHFFFAOYSA-N 1 0 342.483 2.499 50 30 EEEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000018173046 526814052 /nfs/dbraw/zinc/81/40/52/526814052.db2.gz SVASYEVXAOHGJV-UHFFFAOYSA-N 1 0 344.283 2.175 50 30 EEEARO C=CC[NH2+][C@@H]1CCc2c(c(C(=O)NC)nn2CCc2ccccc2)C1 ZINC000014743135 1225935437 /nfs/dbraw/zinc/93/54/37/1225935437.db2.gz RHQXOBGXOPHGFW-MRXNPFEDSA-N 1 0 338.455 2.118 50 30 EEEARO C=C(C)COc1ccccc1C[NH2+]C1CCN(S(C)(=O)=O)CC1 ZINC000065417105 803000716 /nfs/dbraw/zinc/00/07/16/803000716.db2.gz HHSBPAURPFZZLT-UHFFFAOYSA-N 1 0 338.473 2.155 50 30 EEEARO Cc1ncc2c(c1C#N)CCN(C(=O)C1CC[NH+](C(C)C)CC1)C2 ZINC000065409741 214901623 /nfs/dbraw/zinc/90/16/23/214901623.db2.gz COEJEVQELVWFCE-UHFFFAOYSA-N 1 0 326.444 2.267 50 30 EEEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2cccc(OCC)c2)C1=O ZINC000018023316 211977987 /nfs/dbraw/zinc/97/79/87/211977987.db2.gz PWNGRPVOEVQJBF-AWEZNQCLSA-N 1 0 349.456 2.436 50 30 EEEARO Cc1c(C[N@@H+]2C[C@H]3CC[C@@H]2CN(c2ncccn2)C3)cc(C#N)n1C ZINC000091364901 462874893 /nfs/dbraw/zinc/87/48/93/462874893.db2.gz ZHPFXCPYNZYRKK-NVXWUHKLSA-N 1 0 336.443 2.096 50 30 EEEARO CCC#CC[N@@H+]1CCC[C@@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1 ZINC000077486004 462993766 /nfs/dbraw/zinc/99/37/66/462993766.db2.gz KOAXCWBBGQNZSL-HXUWFJFHSA-N 1 0 340.471 2.403 50 30 EEEARO N#Cc1cccc(C[N@H+]2CC[C@@H](CNC(=O)c3ccc(C#N)nc3)C2)c1 ZINC000067641666 463030430 /nfs/dbraw/zinc/03/04/30/463030430.db2.gz UTOVIRLFOKLOSN-KRWDZBQOSA-N 1 0 345.406 2.077 50 30 EEEARO N#Cc1ccc(F)c(C[NH+]2CCC(c3ccnn3CCO)CC2)c1 ZINC000058290008 463569216 /nfs/dbraw/zinc/56/92/16/463569216.db2.gz MGDOCJTWRMAFLD-UHFFFAOYSA-N 1 0 328.391 2.266 50 30 EEEARO Cn1nccc1[C@H]1CCC[N@@H+]([C@H]2CCN(c3ccc(C#N)cc3)C2=O)C1 ZINC000110576904 463659098 /nfs/dbraw/zinc/65/90/98/463659098.db2.gz LYJMHOOIWCBDMV-LPHOPBHVSA-N 1 0 349.438 2.277 50 30 EEEARO C[N@@H+]1CCN2CCN(Cc3ccc(-c4ccccc4C#N)o3)C[C@H]2C1 ZINC000225341112 464156170 /nfs/dbraw/zinc/15/61/70/464156170.db2.gz JHWNJQLEYYEWJO-QGZVFWFLSA-N 1 0 336.439 2.250 50 30 EEEARO C=CCc1cc(C[NH2+]CCN2CCC[C@H](C(N)=O)C2)ccc1OCC ZINC000055413477 214321786 /nfs/dbraw/zinc/32/17/86/214321786.db2.gz LUGYQIOTJBSRFE-SFHVURJKSA-N 1 0 345.487 2.101 50 30 EEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH+](CC=C)CC=C)C2 ZINC000014538286 211743195 /nfs/dbraw/zinc/74/31/95/211743195.db2.gz HRBRFNIVXLZKPK-HNNXBMFYSA-N 1 0 328.460 2.302 50 30 EEEARO CC[NH+](CC)CCNC(=S)N1CCn2c3ccccc3nc2C1 ZINC000008682821 462790875 /nfs/dbraw/zinc/79/08/75/462790875.db2.gz LGMJCLFEBXIOAW-UHFFFAOYSA-N 1 0 331.489 2.480 50 30 EEEARO CN(C)c1ccc(/C=[NH+]/[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017887278 463003374 /nfs/dbraw/zinc/00/33/74/463003374.db2.gz MQGSWEZTORQHAY-RIYWLQNKSA-N 1 0 343.383 2.174 50 30 EEEARO N#Cc1cccc(NC(=O)N2CC[NH+]([C@H]3CCCC[C@@H]3O)CC2)c1 ZINC000095501657 463096750 /nfs/dbraw/zinc/09/67/50/463096750.db2.gz PASQDZKELQYQGE-IRXDYDNUSA-N 1 0 328.416 2.011 50 30 EEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004898707 523865620 /nfs/dbraw/zinc/86/56/20/523865620.db2.gz CFCACPFQQNBFKU-UHFFFAOYSA-N 1 0 329.312 2.275 50 30 EEEARO CCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)NCC[NH+](C)C ZINC000025326746 684643433 /nfs/dbraw/zinc/64/34/33/684643433.db2.gz FTXLKHWBLRDIFJ-UHFFFAOYSA-N 1 0 346.353 2.145 50 30 EEEARO CN(C)c1ncc2c(n1)CCC[C@H]2[NH2+]Cc1cc(C#CCO)cs1 ZINC000015065607 1226502471 /nfs/dbraw/zinc/50/24/71/1226502471.db2.gz ZJALSDHLODSSBB-MRXNPFEDSA-N 1 0 342.468 2.115 50 30 EEEARO C#CC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000012381140 211361410 /nfs/dbraw/zinc/36/14/10/211361410.db2.gz GJZJNQIJXPNWSL-KRWDZBQOSA-N 1 0 336.863 2.251 50 30 EEEARO C=CC(C)(C)OC[C@H](O)C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000012381804 211361714 /nfs/dbraw/zinc/36/17/14/211361714.db2.gz SOFNLLORXHVROU-QGZVFWFLSA-N 1 0 334.460 2.159 50 30 EEEARO CN(C)[C@H](C[NH2+]C[C@@H](O)COc1ccc(C#N)cc1)c1ccccc1 ZINC000025605718 463131089 /nfs/dbraw/zinc/13/10/89/463131089.db2.gz PGVZSFKHIKEBNK-UYAOXDASSA-N 1 0 339.439 2.190 50 30 EEEARO C#CCOC[C@H](O)C[N@H+](Cc1cccc(OC)c1OC)CC(C)C ZINC000036097089 463434429 /nfs/dbraw/zinc/43/44/29/463434429.db2.gz HVMUIXXWIUNQHS-QGZVFWFLSA-N 1 0 335.444 2.173 50 30 EEEARO N#Cc1c(C[NH+]2CCC(c3ccnn3CCO)CC2)cn2ccccc12 ZINC000058305865 463574096 /nfs/dbraw/zinc/57/40/96/463574096.db2.gz UTBYSYQYVSAOFU-UHFFFAOYSA-N 1 0 349.438 2.379 50 30 EEEARO N#Cc1cccc(C(=O)N2CCCO[C@H](C[NH+]3CCCCC3)C2)c1 ZINC000670454877 485649619 /nfs/dbraw/zinc/64/96/19/485649619.db2.gz MEGMVLSGMXXODO-GOSISDBHSA-N 1 0 327.428 2.275 50 30 EEEARO C#CCOc1ccccc1C[NH2+]Cc1ccnc(N2CCOCC2)c1 ZINC000030900408 518332917 /nfs/dbraw/zinc/33/29/17/518332917.db2.gz KXQJTOUWVWRZRA-UHFFFAOYSA-N 1 0 337.423 2.220 50 30 EEEARO CC[NH+]=C(NCc1ccnn1C)NC[C@@H]1CCO[C@H]1c1ccccc1 ZINC000104202008 1204614394 /nfs/dbraw/zinc/61/43/94/1204614394.db2.gz BYIVFUQDNMQKRV-WMZOPIPTSA-N 1 0 341.459 2.253 50 30 EEEARO C#CCOc1cc(Br)c(C[NH2+]C(C)(C)CO)cc1OC ZINC000004838489 210293223 /nfs/dbraw/zinc/29/32/23/210293223.db2.gz UMBPHWUDLILDHT-UHFFFAOYSA-N 1 0 342.233 2.330 50 30 EEEARO CC(C)[NH+](CC#CCNS(=O)(=O)Cc1cccc(F)c1)C(C)C ZINC000075164567 462689760 /nfs/dbraw/zinc/68/97/60/462689760.db2.gz BYORFGXVDPMKFO-UHFFFAOYSA-N 1 0 340.464 2.367 50 30 EEEARO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]C(C)C)C2 ZINC000014732790 462931301 /nfs/dbraw/zinc/93/13/01/462931301.db2.gz OBMMEVNSMUCCKX-CQSZACIVSA-N 1 0 348.516 2.113 50 30 EEEARO N#Cc1ccc(S(=O)(=O)N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000015935820 462966414 /nfs/dbraw/zinc/96/64/14/462966414.db2.gz REZUHORUFJJWPX-UHFFFAOYSA-N 1 0 333.457 2.197 50 30 EEEARO COc1ccc(CC(=[NH2+])NOC(=O)c2ccccc2OC)cc1OC ZINC000004689566 523865224 /nfs/dbraw/zinc/86/52/24/523865224.db2.gz ZVOIMQPSIMUANG-UHFFFAOYSA-N 1 0 344.367 2.384 50 30 EEEARO COc1ccc(CC(=[NH2+])NOC(=O)Cc2ccc(OC)cc2)cc1 ZINC000004191702 523912918 /nfs/dbraw/zinc/91/29/18/523912918.db2.gz LRFMDQXTUVCHCQ-UHFFFAOYSA-N 1 0 328.368 2.304 50 30 biogenic EEEARO COc1cccc(O[C@H](C)c2ccnc3nc(/N=C/N(C)C)nn32)c1 ZINC000100912179 219111141 /nfs/dbraw/zinc/11/11/41/219111141.db2.gz NMLNEGBYAUUKFJ-ZGXHQARYSA-N 1 0 340.387 2.494 50 30 EEEARO CCn1cc(C[N@@H+]2CC[C@@H](CNC(=O)c3ccc(C#N)cc3)C2)cn1 ZINC000067867038 215234251 /nfs/dbraw/zinc/23/42/51/215234251.db2.gz CQJZIKOGNJFPLB-INIZCTEOSA-N 1 0 337.427 2.027 50 30 EEEARO CC[NH+]1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000019314381 212014342 /nfs/dbraw/zinc/01/43/42/212014342.db2.gz JTIBFJRFYOMMSC-UHFFFAOYSA-N 1 0 332.473 2.075 50 30 EEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH2+]Cc1ccccc1)C2 ZINC000019147322 212001367 /nfs/dbraw/zinc/00/13/67/212001367.db2.gz JQCXRLCBOGCGFL-INIZCTEOSA-N 1 0 338.455 2.418 50 30 EEEARO C[N@H+](CC#CCNS(=O)(=O)Cc1ccccc1)Cc1ccccc1 ZINC000085470664 462550045 /nfs/dbraw/zinc/55/00/45/462550045.db2.gz NSVYIDOKOFNMRG-UHFFFAOYSA-N 1 0 342.464 2.241 50 30 EEEARO C=CCN1CCN(CCn2cc(C[N@H+]3CCC[C@@H](C)C3)c(C)n2)CC1 ZINC000065397978 462763832 /nfs/dbraw/zinc/76/38/32/462763832.db2.gz MGOMUFJRZKUFIH-GOSISDBHSA-N 1 0 345.535 2.227 50 30 EEEARO CCCCCCCC(=O)N1CCN(C(=O)[C@@H]([NH3+])C(C)C)C[C@H]1C ZINC000102992427 463393653 /nfs/dbraw/zinc/39/36/53/463393653.db2.gz UXJGBKKICNQQLP-WBVHZDCISA-N 1 0 325.497 2.390 50 30 EEEARO CN(C)c1ccc(/C=[NH+]/[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000018127883 522133741 /nfs/dbraw/zinc/13/37/41/522133741.db2.gz MQGSWEZTORQHAY-SKTBVBMLSA-N 1 0 343.383 2.174 50 30 EEEARO CN1C(=O)N=NC1C[C@H]1CCCC[C@H]1[NH2+]Cc1ccc(C#N)cc1 ZINC000685940540 539989283 /nfs/dbraw/zinc/98/92/83/539989283.db2.gz CSHSSUPUZBAUOQ-HZPDHXFCSA-N 1 0 325.416 2.283 50 30 EEEARO C[C@@H](C1CCN(C(=O)c2ccc(C#N)cc2)CC1)[NH+]1CCOCC1 ZINC000072448103 216237263 /nfs/dbraw/zinc/23/72/63/216237263.db2.gz UFXXSAOBWRTCCG-HNNXBMFYSA-N 1 0 327.428 2.131 50 30 EEEARO Cc1nc([C@H]2C[C@@H]([NH3+])C2)cc(N2CCN(c3ccccc3C#N)CC2)n1 ZINC000244884239 243098749 /nfs/dbraw/zinc/09/87/49/243098749.db2.gz YIESYWBKHGWEBQ-CALCHBBNSA-N 1 0 348.454 2.188 50 30 EEEARO C=CCn1cc(C[NH+]2CCC3(CC2)c2[nH]cnc2CCN3C)c(C)n1 ZINC000091663894 218043371 /nfs/dbraw/zinc/04/33/71/218043371.db2.gz XGZMLDURNWRCBD-UHFFFAOYSA-N 1 0 340.475 2.080 50 30 EEEARO C(#Cc1ccccc1)C[NH2+]CCSc1nnnn1-c1ccccc1 ZINC000009249990 258017731 /nfs/dbraw/zinc/01/77/31/258017731.db2.gz LZUWCUCQOBEANV-UHFFFAOYSA-N 1 0 335.436 2.396 50 30 EEEARO CCOC(=O)C=C(N)[NH2+]N(C)c1ncc(C(F)(F)F)cc1Cl ZINC000003135040 462611049 /nfs/dbraw/zinc/61/10/49/462611049.db2.gz XPFKCLSGXWFMBR-UHFFFAOYSA-N 1 0 338.717 2.415 50 30 EEEARO C=C(C)C[N@H+](CC)C[C@H](O)COc1ccc(C(=O)OC)cc1OC ZINC000006583824 462690454 /nfs/dbraw/zinc/69/04/54/462690454.db2.gz OFQPPFRXBUVCOE-HNNXBMFYSA-N 1 0 337.416 2.120 50 30 EEEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccnn3-c3ccccc3)c2C1 ZINC000072139005 463483213 /nfs/dbraw/zinc/48/32/13/463483213.db2.gz GCGMEANZVGBOTC-UHFFFAOYSA-N 1 0 330.395 2.376 50 30 EEEARO Cc1ccc(C(=[NH2+])NOC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005059725 525942567 /nfs/dbraw/zinc/94/25/67/525942567.db2.gz NBIHEOKUWKOQME-UHFFFAOYSA-N 1 0 329.312 2.146 50 30 EEEARO CN1CC[N@H+](C)C[C@@H]1CNC(=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000426361474 536408769 /nfs/dbraw/zinc/40/87/69/536408769.db2.gz ZTDLUYYGHKKTNE-FQEVSTJZSA-N 1 0 348.450 2.201 50 30 EEEARO CCc1ccc([C@H](CNC(=O)C2(C#N)CCOCC2)[NH+](C)C)cc1 ZINC000109138726 529722940 /nfs/dbraw/zinc/72/29/40/529722940.db2.gz GNNXDHTVDVVONF-KRWDZBQOSA-N 1 0 329.444 2.288 50 30 EEEARO CC(C)[N@@H+]1CCC[C@H](CCNS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000067783790 215211176 /nfs/dbraw/zinc/21/11/76/215211176.db2.gz AEGJMERTCQUJLZ-MRXNPFEDSA-N 1 0 335.473 2.347 50 30 EEEARO COCCC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12 ZINC000012659892 292363130 /nfs/dbraw/zinc/36/31/30/292363130.db2.gz MUTNTWORRQUWBW-DGUWLTKGSA-N 1 0 337.460 2.140 50 30 biogenic EEEARO COCC[NH+]1CCC(CN(C)C(=O)NCc2ccc(C#N)cc2)CC1 ZINC000534675320 468273286 /nfs/dbraw/zinc/27/32/86/468273286.db2.gz IPUKXSPLPDDHPJ-UHFFFAOYSA-N 1 0 344.459 2.058 50 30 EEEARO C#CCN(Cc1ccco1)C(=O)c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000065429050 462770183 /nfs/dbraw/zinc/77/01/83/462770183.db2.gz BJHKYIDZXOVZLL-UHFFFAOYSA-N 1 0 337.423 2.307 50 30 EEEARO C=CCNC(=O)c1ccc(C[N@H+]2CCC[C@@H](C(=O)N(CC)CC)C2)o1 ZINC000034684486 463428803 /nfs/dbraw/zinc/42/88/03/463428803.db2.gz AGOBNVZOAICBEO-OAHLLOKOSA-N 1 0 347.459 2.276 50 30 EEEARO C=CC[NH2+][C@@H]1CCc2c(c(C(=O)NCc3cccs3)nn2C)C1 ZINC000014753525 1225944251 /nfs/dbraw/zinc/94/42/51/1225944251.db2.gz FCVBFGIDDWKCGS-GFCCVEGCSA-N 1 0 330.457 2.045 50 30 EEEARO N#Cc1ccccc1C[N@H+]1CC[C@@H](CNC(=O)c2cccc(N)c2)C1 ZINC000067677238 215183306 /nfs/dbraw/zinc/18/33/06/215183306.db2.gz ZIHPCTDPPHJBAK-HNNXBMFYSA-N 1 0 334.423 2.392 50 30 EEEARO C[C@H](C1CCN(C(=O)c2ccc(C#N)cc2)CC1)[NH+]1CCOCC1 ZINC000072448104 216237990 /nfs/dbraw/zinc/23/79/90/216237990.db2.gz UFXXSAOBWRTCCG-OAHLLOKOSA-N 1 0 327.428 2.131 50 30 EEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccco1 ZINC000019883649 212079611 /nfs/dbraw/zinc/07/96/11/212079611.db2.gz PIQNLLJHGGAXIW-HNNXBMFYSA-N 1 0 344.367 2.403 50 30 EEEARO C=CCN(CC=C)C(=O)C[N@@H+]1CCC[C@H](c2nnc3ccccn32)C1 ZINC000065372223 462759884 /nfs/dbraw/zinc/75/98/84/462759884.db2.gz SGTCWGKXTOJWHN-INIZCTEOSA-N 1 0 339.443 2.109 50 30 EEEARO C=CC[C@]1(CO)CCC[N@@H+](C2CCN(C(=O)c3ccncc3)CC2)C1 ZINC000091595977 462890256 /nfs/dbraw/zinc/89/02/56/462890256.db2.gz FDAVBAKLGPKCNH-FQEVSTJZSA-N 1 0 343.471 2.337 50 30 EEEARO COCCC[N@@H+]1CC[C@@H](CNC(=O)Nc2ccc(C#N)cc2F)C1 ZINC000096151132 463187556 /nfs/dbraw/zinc/18/75/56/463187556.db2.gz KWBISRIAFYMTLD-AWEZNQCLSA-N 1 0 334.395 2.177 50 30 EEEARO N#C[C@]1(NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3)C2)CCSC1 ZINC000106754646 463534133 /nfs/dbraw/zinc/53/41/33/463534133.db2.gz WSAITBZDJZLULO-SJLPKXTDSA-N 1 0 329.469 2.414 50 30 EEEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000005073039 523370613 /nfs/dbraw/zinc/37/06/13/523370613.db2.gz DYTPDARHIUGRJH-UHFFFAOYSA-N 1 0 329.312 2.389 50 30 EEEARO COc1nccc(N2CC[N@@H+](C3CCCCC3)[C@H](CCO)C2)c1C#N ZINC000072425959 216215738 /nfs/dbraw/zinc/21/57/38/216215738.db2.gz NYANRBBQSRFIMZ-MRXNPFEDSA-N 1 0 344.459 2.168 50 30 EEEARO C#CC(C)(C)OC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000012381139 211361667 /nfs/dbraw/zinc/36/16/67/211361667.db2.gz GJZJNQIJXPNWSL-QGZVFWFLSA-N 1 0 336.863 2.251 50 30 EEEARO COCCN1C[C@@]2(CCC[N@H+](Cc3ccc(C#N)cc3)C2)CCC1=O ZINC000077553682 463005619 /nfs/dbraw/zinc/00/56/19/463005619.db2.gz ZMSQHINTTKEKFG-FQEVSTJZSA-N 1 0 341.455 2.409 50 30 EEEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](Cc2ccc3c(c2)OC(=O)C3)C1 ZINC000065502613 462783726 /nfs/dbraw/zinc/78/37/26/462783726.db2.gz LBUNDFXMYJFWGT-OAHLLOKOSA-N 1 0 348.406 2.349 50 30 EEEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC([C@@H](O)c2ccccn2)CC1 ZINC000091966329 462916314 /nfs/dbraw/zinc/91/63/14/462916314.db2.gz HQKLXXXWSPXJES-QGZVFWFLSA-N 1 0 339.443 2.441 50 30 EEEARO N#Cc1cccnc1N1CC[N@H+](Cc2cccc3cc[nH]c32)C[C@H](O)C1 ZINC000225344876 464155688 /nfs/dbraw/zinc/15/56/88/464155688.db2.gz DQIMDCIJYCDTFG-SFHVURJKSA-N 1 0 347.422 2.118 50 30 EEEARO COCCC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 ZINC000004028578 292363101 /nfs/dbraw/zinc/36/31/01/292363101.db2.gz MUTNTWORRQUWBW-AUTURXRWSA-N 1 0 337.460 2.140 50 30 biogenic EEEARO Cc1cc(S(=O)(=O)NCC#CC[NH+](C)C)c(Cl)cc1Cl ZINC000075164384 462690331 /nfs/dbraw/zinc/69/03/31/462690331.db2.gz RIMUMOFKICDGKO-UHFFFAOYSA-N 1 0 335.256 2.145 50 30 EEEARO Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1ccc2ccccc2c1 ZINC000008714612 462792076 /nfs/dbraw/zinc/79/20/76/462792076.db2.gz LQQRXWLCQNBITJ-UHFFFAOYSA-N 1 0 340.359 2.021 50 30 EEEARO N#CCCn1ccc(NC(=O)N2CC[C@@H](C[NH+]3CCCCC3)C2)n1 ZINC000120151918 462967269 /nfs/dbraw/zinc/96/72/69/462967269.db2.gz IBGKVPTZDQHWAO-HNNXBMFYSA-N 1 0 330.436 2.136 50 30 EEEARO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](CCO)[C@H]1CCCc2ccccc21 ZINC000106800107 463537827 /nfs/dbraw/zinc/53/78/27/463537827.db2.gz QAXPVIXJVNVCKE-AZUAARDMSA-N 1 0 343.471 2.413 50 30 EEEARO C=CCOc1c(Br)cc(C[NH2+]CCO)cc1OCC ZINC000004670801 210242830 /nfs/dbraw/zinc/24/28/30/210242830.db2.gz VYDMXTINWLTIRT-UHFFFAOYSA-N 1 0 330.222 2.495 50 30 EEEARO Cc1cc(C)nc(NC(=[NH2+])NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000012652570 258055141 /nfs/dbraw/zinc/05/51/41/258055141.db2.gz GBIINFPBTMFBRG-UHFFFAOYSA-N 1 0 326.379 2.492 50 30 EEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1 ZINC000020081558 258057089 /nfs/dbraw/zinc/05/70/89/258057089.db2.gz LUUGQLZAKKZXPH-INIZCTEOSA-N 1 0 334.391 2.452 50 30 EEEARO C#CCOC[C@@H](O)C[N@@H+](Cc1ccc(C)cc1C)C[C@@H]1CCCO1 ZINC000036100884 463434334 /nfs/dbraw/zinc/43/43/34/463434334.db2.gz LDMUZHRTKAAVBX-PMACEKPBSA-N 1 0 331.456 2.295 50 30 EEEARO N#Cc1cccc(C[N@H+]2CCC[C@@]3(CCC(=O)N(CCCO)C3)C2)c1 ZINC000082096991 463514264 /nfs/dbraw/zinc/51/42/64/463514264.db2.gz AERRRRCULQXBMJ-HXUWFJFHSA-N 1 0 341.455 2.145 50 30 EEEARO Cc1nc(N2CCC[C@H](C[N@@H+]3CC[C@@H](O)C3)C2)c(Cl)cc1C#N ZINC000585132802 468984934 /nfs/dbraw/zinc/98/49/34/468984934.db2.gz WOXOUUVBUUMOPG-UKRRQHHQSA-N 1 0 334.851 2.198 50 30 EEEARO N#Cc1cccnc1N1CCN(C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000055053685 283218029 /nfs/dbraw/zinc/21/80/29/283218029.db2.gz DIAJCVSSLNTPCJ-RBUKOAKNSA-N 1 0 339.487 2.340 50 30 EEEARO C=CCc1c(C)[nH+]c(N)nc1N1CCN(c2cccc(O)c2)CC1 ZINC000091435271 218004913 /nfs/dbraw/zinc/00/49/13/218004913.db2.gz WAULUWJIBHZVFB-UHFFFAOYSA-N 1 0 325.416 2.128 50 30 EEEARO CC(C)[C@H]1C[N@H+](Cc2cc(C#N)n(C)c2)C[C@@H]1NC(=O)C1CCC1 ZINC000091494581 218013975 /nfs/dbraw/zinc/01/39/75/218013975.db2.gz LWFJZBWZGOXMKY-MSOLQXFVSA-N 1 0 328.460 2.269 50 30 EEEARO C[C@H](O)CN1CC2(CCC1=O)CC[NH+](Cc1ccc(C#N)cc1)CC2 ZINC000091951268 218093760 /nfs/dbraw/zinc/09/37/60/218093760.db2.gz ZCMNZKIAGDXGHJ-INIZCTEOSA-N 1 0 341.455 2.144 50 30 EEEARO N#Cc1cc2n(n1)CCC[N@@H+](CCC(=O)N1CCCc3ccccc31)C2 ZINC000065427501 462770018 /nfs/dbraw/zinc/77/00/18/462770018.db2.gz NAOPNESOMAHBAC-UHFFFAOYSA-N 1 0 349.438 2.330 50 30 EEEARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)N(C)C(C)(C)C#N ZINC000028724830 463231350 /nfs/dbraw/zinc/23/13/50/463231350.db2.gz SGUCMNZUVNBYMI-CQSZACIVSA-N 1 0 340.431 2.021 50 30 EEEARO N#Cc1cccc(CN2C(=O)[C@H]3C[NH+](Cc4ccccc4)C[C@@H]3C2=O)c1 ZINC000102048573 463383599 /nfs/dbraw/zinc/38/35/99/463383599.db2.gz BVCRNYVOOFZERN-OALUTQOASA-N 1 0 345.402 2.175 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccco1 ZINC000019927994 212085801 /nfs/dbraw/zinc/08/58/01/212085801.db2.gz YUFVNRWACPEGDV-CQSZACIVSA-N 1 0 330.340 2.013 50 30 EEEARO COC(=O)c1ccc(-c2cc(C3CC[NH2+]CC3)c(C#N)c(N)n2)cc1 ZINC000071753085 274001030 /nfs/dbraw/zinc/00/10/30/274001030.db2.gz YDXDRCNOEWHBMK-UHFFFAOYSA-N 1 0 336.395 2.456 50 30 EEEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](CCC(=O)NC2CCCC2)C1 ZINC000065513790 462785991 /nfs/dbraw/zinc/78/59/91/462785991.db2.gz LBJPLKMCJSOKCG-HNNXBMFYSA-N 1 0 341.459 2.136 50 30 EEEARO O=C(C[N+]12CCN(CC1)CC2)Nc1cc(C(F)(F)F)ccc1Cl ZINC000013131984 462885821 /nfs/dbraw/zinc/88/58/21/462885821.db2.gz DLTKMMVYODGPQJ-UHFFFAOYSA-O 1 0 348.776 2.443 50 30 EEEARO C=CC[C@]1(CO)CCC[N@@H+](CCCOc2ccc(C(N)=O)cc2)C1 ZINC000091877125 462911736 /nfs/dbraw/zinc/91/17/36/462911736.db2.gz AWTZCRNJZPSGJH-IBGZPJMESA-N 1 0 332.444 2.205 50 30 EEEARO C=CCOc1cc(Br)c(C[NH2+]CCCO)cc1OC ZINC000016527057 462982320 /nfs/dbraw/zinc/98/23/20/462982320.db2.gz UOHUOSLSMOWCCF-UHFFFAOYSA-N 1 0 330.222 2.495 50 30 EEEARO Cc1nc(N2CCC[C@H](C[N@@H+]3CC[C@H](O)C3)C2)c(Cl)cc1C#N ZINC000585132801 468984822 /nfs/dbraw/zinc/98/48/22/468984822.db2.gz WOXOUUVBUUMOPG-HIFRSBDPSA-N 1 0 334.851 2.198 50 30 EEEARO COc1ccc(CC(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004953361 523913343 /nfs/dbraw/zinc/91/33/43/523913343.db2.gz LOKAMPAUSBZGRO-UHFFFAOYSA-N 1 0 343.339 2.204 50 30 EEEARO C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccco1 ZINC000104237409 219364844 /nfs/dbraw/zinc/36/48/44/219364844.db2.gz MCQJYNGYJZACOC-DPEHCCBOSA-N 1 0 344.367 2.246 50 30 EEEARO Cn1cc(CN2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccccn2)C3)cc1C#N ZINC000091665776 218044340 /nfs/dbraw/zinc/04/43/40/218044340.db2.gz FHPWXDKWHGPTFT-QFBILLFUSA-N 1 0 335.455 2.388 50 30 EEEARO CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1 ZINC000020081561 258057156 /nfs/dbraw/zinc/05/71/56/258057156.db2.gz LUUGQLZAKKZXPH-MRXNPFEDSA-N 1 0 334.391 2.452 50 30 EEEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([NH+](CC=C)CC=C)C2 ZINC000014538285 462928300 /nfs/dbraw/zinc/92/83/00/462928300.db2.gz HRBRFNIVXLZKPK-OAHLLOKOSA-N 1 0 328.460 2.302 50 30 EEEARO Cc1ccc(C#N)c(N2CCC[C@H](c3nccn3CC[NH+](C)C)C2)n1 ZINC000095530181 463105769 /nfs/dbraw/zinc/10/57/69/463105769.db2.gz QEHBZBCMICCVHI-KRWDZBQOSA-N 1 0 338.459 2.404 50 30 EEEARO N#CCCNC(=O)CN1CCC[C@@H]1[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000106183676 463507499 /nfs/dbraw/zinc/50/74/99/463507499.db2.gz NYULTMUUKNJJHS-RBUKOAKNSA-N 1 0 340.471 2.145 50 30 EEEARO C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)COc1ccc(CC#N)cc1 ZINC000106661805 463530391 /nfs/dbraw/zinc/53/03/91/463530391.db2.gz BKLFRFXIJCIGRT-ZWKOTPCHSA-N 1 0 327.428 2.217 50 30 EEEARO O=C(c1ccco1)N1CCC[C@@H]([NH2+]Cc2cc(C#CCO)cs2)C1 ZINC000952979197 796126321 /nfs/dbraw/zinc/12/63/21/796126321.db2.gz ZLIZZGARJLGBPE-OAHLLOKOSA-N 1 0 344.436 2.079 50 30 EEEARO CC[NH+](CC)CCC[C@H](C)NC(=O)N1CCCn2nc(C#N)cc2C1 ZINC000426648233 241319198 /nfs/dbraw/zinc/31/91/98/241319198.db2.gz ZZYCCVSPBKRSMW-HNNXBMFYSA-N 1 0 346.479 2.181 50 30 EEEARO C=CCn1c(SCc2cn(C)nc2C)nnc1C1CC[NH2+]CC1 ZINC000426387678 534444913 /nfs/dbraw/zinc/44/49/13/534444913.db2.gz MSFQWIXBIANRTO-UHFFFAOYSA-N 1 0 332.477 2.265 50 30 EEEARO CCCCCCCC(=O)N1CCN(C(=O)[C@H]([NH3+])C(C)C)C[C@@H]1C ZINC000102992420 282652244 /nfs/dbraw/zinc/65/22/44/282652244.db2.gz UXJGBKKICNQQLP-DOTOQJQBSA-N 1 0 325.497 2.390 50 30 EEEARO C[NH+]1CCC(O)(CNC(=O)c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000426478098 241293462 /nfs/dbraw/zinc/29/34/62/241293462.db2.gz WFJQBBCGDWGSMJ-UHFFFAOYSA-N 1 0 349.434 2.412 50 30 EEEARO C=CCN1CC[C@]2(CN(Cc3ccncc3C)CC[N@H+]2C)CCC1=O ZINC000091780502 218065293 /nfs/dbraw/zinc/06/52/93/218065293.db2.gz YYUZPMVVCAVDTK-FQEVSTJZSA-N 1 0 342.487 2.075 50 30 EEEARO CCOC(=O)[C@@]1(CC#N)C[N@H+](Cc2ccccc2)CCC12OCCO2 ZINC000382634731 258001689 /nfs/dbraw/zinc/00/16/89/258001689.db2.gz LUNGEURZPRWQAL-GOSISDBHSA-N 1 0 344.411 2.099 50 30 EEEARO CCCCn1c(=O)[nH]c2nc3cc([NH+]=CN(C)C)ccc3nc2c1=O ZINC000020151866 258057295 /nfs/dbraw/zinc/05/72/95/258057295.db2.gz ZBTGUDBUJDMLOV-VCHYOVAHSA-N 1 0 340.387 2.067 50 30 EEEARO COCC[NH2+][C@H](c1ccc(C#N)cc1)[C@@H]1CCN(CC2CC2)C1=O ZINC000096663710 463295341 /nfs/dbraw/zinc/29/53/41/463295341.db2.gz QZEJUHKUELILPB-ZWKOTPCHSA-N 1 0 327.428 2.094 50 30 EEEARO CN(C)c1ccc(C(=[NH2+])NOC(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004119054 210124635 /nfs/dbraw/zinc/12/46/35/210124635.db2.gz MEJVUCMHHDDSSH-UHFFFAOYSA-N 1 0 328.328 2.138 50 30 EEEARO C=CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CC[NH2+]CC2)C1=O ZINC000067558925 215162402 /nfs/dbraw/zinc/16/24/02/215162402.db2.gz ZCLFOLWSVSDGOP-IBGZPJMESA-N 1 0 345.418 2.235 50 30 EEEARO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000023386627 212374459 /nfs/dbraw/zinc/37/44/59/212374459.db2.gz DJMOQTLYCVLOPJ-IBGZPJMESA-N 1 0 337.423 2.120 50 30 EEEARO C[N+]1(CC(=O)Nc2ccc(Br)cc2F)CCOCC1 ZINC000003362610 462617689 /nfs/dbraw/zinc/61/76/89/462617689.db2.gz USDOSIKBJJERML-UHFFFAOYSA-O 1 0 332.193 2.004 50 30 EEEARO OC(C#C[C@]1(O)C[NH+]2CCC1CC2)(c1ccccc1)c1ccccc1 ZINC000005370660 462657181 /nfs/dbraw/zinc/65/71/81/462657181.db2.gz ASIPGOGFAUZXMX-NRFANRHFSA-N 1 0 333.431 2.383 50 30 EEEARO C=CCC[C@H](C[NH+]1CCCC1)Oc1ccc(CS(C)(=O)=O)cn1 ZINC000067872659 463061090 /nfs/dbraw/zinc/06/10/90/463061090.db2.gz DKFYPYONGXUTKD-MRXNPFEDSA-N 1 0 338.473 2.436 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccs1 ZINC000019582814 463019515 /nfs/dbraw/zinc/01/95/15/463019515.db2.gz RSMBIEQXAZDGKY-AWEZNQCLSA-N 1 0 346.408 2.481 50 30 EEEARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCCOc1ccc(C#N)cc1OC ZINC000032930885 463403197 /nfs/dbraw/zinc/40/31/97/463403197.db2.gz VCRRRQRWAJPWHF-MRXNPFEDSA-N 1 0 345.443 2.326 50 30 EEEARO C=CC[NH2+]CC[C@H]1CCC(=O)N1Cc1cc(OC)c(OC)c(OC)c1 ZINC000299779926 465886569 /nfs/dbraw/zinc/88/65/69/465886569.db2.gz RHDZTRZAZINRNY-OAHLLOKOSA-N 1 0 348.443 2.369 50 30 EEEARO C=CCn1cc(C[NH2+]C[C@H](c2ccc(C)o2)N2CCOCC2)c(C)n1 ZINC000055369603 519280898 /nfs/dbraw/zinc/28/08/98/519280898.db2.gz GVXFSWVYGXMOTB-GOSISDBHSA-N 1 0 344.459 2.442 50 30 EEEARO C[N@@H+]1CCC[C@@H](CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)C1 ZINC000067673414 215179023 /nfs/dbraw/zinc/17/90/23/215179023.db2.gz OUUKTNROPMYXLQ-KRWDZBQOSA-N 1 0 328.456 2.271 50 30 EEEARO C[C@H](C1CCN(C(=O)c2cccc(C#N)c2)CC1)[NH+]1CCOCC1 ZINC000072418264 216206398 /nfs/dbraw/zinc/20/63/98/216206398.db2.gz DYLCKIHRHZZKFF-OAHLLOKOSA-N 1 0 327.428 2.131 50 30 EEEARO C=CCN1CC2(CCC1=O)CCN(C(=O)C[C@@H]1CCCC[N@H+]1C)CC2 ZINC000091663764 218043220 /nfs/dbraw/zinc/04/32/20/218043220.db2.gz QUYWQRCVAZOMPG-KRWDZBQOSA-N 1 0 347.503 2.278 50 30 EEEARO Cc1cc(C)n(C[C@H](C)[NH2+]C2CCN(c3ncccc3C#N)CC2)n1 ZINC000067472830 463009048 /nfs/dbraw/zinc/00/90/48/463009048.db2.gz BNKYWFMMBUXAEY-HNNXBMFYSA-N 1 0 338.459 2.414 50 30 EEEARO Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)o1 ZINC000019883561 463022456 /nfs/dbraw/zinc/02/24/56/463022456.db2.gz UYFNGXJMWHPRLA-OAHLLOKOSA-N 1 0 344.367 2.321 50 30 EEEARO C=CCC(O)(CC=C)CN1CC[NH+](CC(O)(CC=C)CC=C)CC1 ZINC000022465894 463050526 /nfs/dbraw/zinc/05/05/26/463050526.db2.gz DDQFCSIDRAEOQZ-UHFFFAOYSA-N 1 0 334.504 2.371 50 30 EEEARO C=CCNC(=O)c1ccc(C[N@H+]2CCC[C@H](C(=O)N(CC)CC)C2)o1 ZINC000034684487 463428548 /nfs/dbraw/zinc/42/85/48/463428548.db2.gz AGOBNVZOAICBEO-HNNXBMFYSA-N 1 0 347.459 2.276 50 30 EEEARO C=CCn1c(SCc2cnc(C)cn2)nnc1C1CC[NH2+]CC1 ZINC000426739907 534444341 /nfs/dbraw/zinc/44/43/41/534444341.db2.gz VMGNOWFCLNZVLC-UHFFFAOYSA-N 1 0 330.461 2.322 50 30 EEEARO CC[NH+]=C(NCc1ccnn1C)NC[C@@H]1CCO[C@@H]1c1ccccc1 ZINC000104201999 1204614426 /nfs/dbraw/zinc/61/44/26/1204614426.db2.gz BYIVFUQDNMQKRV-FUHWJXTLSA-N 1 0 341.459 2.253 50 30 EEEARO N#Cc1ccc(N2CCOC3(CC[NH+](Cc4cccnc4)CC3)C2)nc1 ZINC000826785082 800418196 /nfs/dbraw/zinc/41/81/96/800418196.db2.gz CTWDAOVDGLDCFF-UHFFFAOYSA-N 1 0 349.438 2.220 50 30 EEEARO CCc1cc(C(=O)NC[C@H]2CC[N@H+](Cc3cccc(C#N)c3)C2)on1 ZINC000067757751 215205842 /nfs/dbraw/zinc/20/58/42/215205842.db2.gz FKWWEWHHLYVCAJ-MRXNPFEDSA-N 1 0 338.411 2.361 50 30 EEEARO CC(=O)N1CCC2(CC1)CC[N@H+](Cc1ccc(C#N)cc1)C[C@H]2CO ZINC000097551484 219035476 /nfs/dbraw/zinc/03/54/76/219035476.db2.gz SGLLHKAHFPWYNN-IBGZPJMESA-N 1 0 341.455 2.001 50 30 EEEARO C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccs1 ZINC000008743538 462794583 /nfs/dbraw/zinc/79/45/83/462794583.db2.gz WRWBEDAGZRAITG-SXWSKBOKSA-N 1 0 346.408 2.324 50 30 EEEARO NC(=O)c1ccc[n+](CC(=O)Nc2ccc(-c3ccccc3)cc2)c1 ZINC000013135254 462885521 /nfs/dbraw/zinc/88/55/21/462885521.db2.gz NCJBOSVMDOCPMS-UHFFFAOYSA-O 1 0 332.383 2.379 50 30 EEEARO Cc1ccc2nc(C3C(O)=CN(CCCOC(C)C)C3=[NH2+])[nH]c2c1 ZINC000015859751 526246028 /nfs/dbraw/zinc/24/60/28/526246028.db2.gz VIIXDUCHHGKGRA-UHFFFAOYSA-N 1 0 328.416 2.198 50 30 EEEARO C=CCN1C[C@H](C(=O)Nc2cccc(C[NH+]3CCCC3)c2)CC1=O ZINC000952961085 796076928 /nfs/dbraw/zinc/07/69/28/796076928.db2.gz IGKSDFHQMGPIHL-MRXNPFEDSA-N 1 0 327.428 2.255 50 30 EEEARO N#Cc1c(N)nc2c(c1-c1cccn1-c1ccccn1)C[C@@H]([NH3+])CC2 ZINC000071751640 294864619 /nfs/dbraw/zinc/86/46/19/294864619.db2.gz BLDUQCWLNGSOCM-LBPRGKRZSA-N 1 0 330.395 2.204 50 30 EEEARO NC(=O)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1 ZINC000001833356 462587349 /nfs/dbraw/zinc/58/73/49/462587349.db2.gz RNSDQAAFSOLKEI-UHFFFAOYSA-O 1 0 349.454 2.022 50 30 EEEARO N#Cc1ccccc1C[N@H+]1CCC[C@]2(CCC(=O)N(CCCO)C2)C1 ZINC000082167322 463521700 /nfs/dbraw/zinc/52/17/00/463521700.db2.gz YMMDVFSZZWBZAT-FQEVSTJZSA-N 1 0 341.455 2.145 50 30 EEEARO C=CCOc1ccccc1C[NH+]1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000014888540 519070185 /nfs/dbraw/zinc/07/01/85/519070185.db2.gz UCZBZRQHLPYPKZ-IBGZPJMESA-N 1 0 343.427 2.062 50 30 EEEARO N#Cc1cc(C[NH+]2CCC(C(=O)NCCc3ccccc3)CC2)c[nH]1 ZINC000952989354 796158147 /nfs/dbraw/zinc/15/81/47/796158147.db2.gz QCDLUAROVHRGCT-UHFFFAOYSA-N 1 0 336.439 2.457 50 30 EEEARO C=C(C)COc1ccccc1C[N@@H+]1CCC[C@@H](C(=O)NCCCO)C1 ZINC000055344701 214310057 /nfs/dbraw/zinc/31/00/57/214310057.db2.gz MCIFANISOUMGRT-GOSISDBHSA-N 1 0 346.471 2.352 50 30 EEEARO CN(C)c1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)cn1 ZINC000067856261 463057983 /nfs/dbraw/zinc/05/79/83/463057983.db2.gz WSIJRXIPZPBNGU-SWLSCSKDSA-N 1 0 334.427 2.355 50 30 EEEARO C[N@@H+]1CCc2nc(CC3CC3)nc(N3CCC[C@@H](C#N)C3)c2CC1 ZINC000106956123 463554181 /nfs/dbraw/zinc/55/41/81/463554181.db2.gz ZWEYXYRDNDRBLE-HNNXBMFYSA-N 1 0 325.460 2.199 50 30 EEEARO C=CCn1c(C[NH2+]C)nnc1SCc1noc(-c2ccco2)n1 ZINC000426504408 534440708 /nfs/dbraw/zinc/44/07/08/534440708.db2.gz CMHMSDCWDUAKRS-UHFFFAOYSA-N 1 0 332.389 2.119 50 30 EEEARO C=CCC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CC[NH+]2CC1 ZINC000095368240 683858806 /nfs/dbraw/zinc/85/88/06/683858806.db2.gz OIBKGKOPIPMXLK-CWFSZBLJSA-N 1 0 340.423 2.380 50 30 EEEARO C=C(C)COc1cccc(C[N@@H+]2CCC[C@H](C(=O)NCCCO)C2)c1 ZINC000055404489 214320419 /nfs/dbraw/zinc/32/04/19/214320419.db2.gz SYHAAYQFKPRAHW-SFHVURJKSA-N 1 0 346.471 2.352 50 30 EEEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000100507600 219101465 /nfs/dbraw/zinc/10/14/65/219101465.db2.gz CDECIFSKOZYFFG-CYBMUJFWSA-N 1 0 335.429 2.046 50 30 EEEARO Cc1cc(C)nc(NC(=[NH2+])N2CCN(c3ccc(F)cc3)CC2)n1 ZINC000054201842 132190141 /nfs/dbraw/zinc/19/01/41/132190141.db2.gz RWHZKZZERDEIMM-UHFFFAOYSA-N 1 0 328.395 2.001 50 30 EEEARO COc1ccc(CC(=O)NCC#CC[N@H+](C)Cc2ccccc2)cc1 ZINC000075165135 462689767 /nfs/dbraw/zinc/68/97/67/462689767.db2.gz XBWAWXBNIBFUNI-UHFFFAOYSA-N 1 0 336.435 2.489 50 30 EEEARO Cn1ccnc1[C@H](NC(=O)c1ccc(C#CC(C)(C)O)cc1)C1CC1 ZINC000244626600 464461354 /nfs/dbraw/zinc/46/13/54/464461354.db2.gz FOUFQBTVNJULJU-QGZVFWFLSA-N 1 0 337.423 2.424 50 30 EEEARO C=CC[NH2+][C@@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1 ZINC000014744578 518959709 /nfs/dbraw/zinc/95/97/09/518959709.db2.gz BFXRDANCNWEUAS-MRXNPFEDSA-N 1 0 338.455 2.325 50 30 EEEARO C[C@@H]1CCCC[N@@H+]1C1CN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000952977471 796123029 /nfs/dbraw/zinc/12/30/29/796123029.db2.gz NRADAXCMQHKCBH-CQSZACIVSA-N 1 0 330.428 2.101 50 30 EEEARO