smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1cccc2ccccc21)NCCn1ccc2ccccc21 ZINC000012430075 527153987 /nfs/dbraw/zinc/15/39/87/527153987.db2.gz HAWARGKTFWPUOS-VWLOTQADSA-N 1 1 440.547 3.301 10 0 IGAEMO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc2ccccc21)NCCn1ccc2ccccc21 ZINC000012430075 527153993 /nfs/dbraw/zinc/15/39/93/527153993.db2.gz HAWARGKTFWPUOS-VWLOTQADSA-N 1 1 440.547 3.301 10 0 IGAEMO O=C(NCCCO)c1cn([C@H]2CCC[N@@H+](Cc3ccc(-c4ccc(Cl)cc4)o3)C2)nn1 ZINC000012148863 527679590 /nfs/dbraw/zinc/67/95/90/527679590.db2.gz IWCJIWLUYCMUOF-SFHVURJKSA-N 1 1 443.935 3.141 10 0 IGAEMO CCCCN(C)C(=O)c1ccc(C[N@@H+]2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)cc1 ZINC000064565647 556382854 /nfs/dbraw/zinc/38/28/54/556382854.db2.gz CAGJUBMECCKMKW-UHFFFAOYSA-N 1 1 437.588 3.087 10 0 IGAEMO CCCCN(C)C(=O)c1ccc(C[N@H+]2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)cc1 ZINC000064565647 556382862 /nfs/dbraw/zinc/38/28/62/556382862.db2.gz CAGJUBMECCKMKW-UHFFFAOYSA-N 1 1 437.588 3.087 10 0 IGAEMO O=C(CN1CC(=O)Oc2ccccc21)N1CC[C@]2(C1)CCC[N@H+](Cc1ccc(F)cc1)C2 ZINC000011817905 556658435 /nfs/dbraw/zinc/65/84/35/556658435.db2.gz VELNTKWDADWKQR-RUZDIDTESA-N 1 1 437.515 3.066 10 0 IGAEMO O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)NCCC[NH+]1CCOCC1 ZINC000023873323 557122329 /nfs/dbraw/zinc/12/23/29/557122329.db2.gz XZLQPKQVSWNMAQ-UHFFFAOYSA-N 1 1 447.535 3.309 10 0 IGAEMO CN(Cc1cccnc1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000055089524 563142301 /nfs/dbraw/zinc/14/23/01/563142301.db2.gz SXWGXQVYYCCCIH-RUZDIDTESA-N 1 1 442.563 3.063 10 0 IGAEMO CN(Cc1cccnc1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000055089528 563142309 /nfs/dbraw/zinc/14/23/09/563142309.db2.gz SXWGXQVYYCCCIH-VWLOTQADSA-N 1 1 442.563 3.063 10 0 IGAEMO C[C@H](CNC(=O)c1ccco1)Oc1ccc(C[NH+]2CCN(Cc3cccnc3)CC2)cc1 ZINC000299763185 568755927 /nfs/dbraw/zinc/75/59/27/568755927.db2.gz PJBZUHSYLMKCJS-HXUWFJFHSA-N 1 1 434.540 3.190 10 0 IGAEMO CC[NH+]1CCN(C(=O)c2ccc3ccnc(N4CCN(c5ccccc5F)CC4)c3c2)CC1 ZINC000065002397 556830637 /nfs/dbraw/zinc/83/06/37/556830637.db2.gz NRCLIOOHJZEITF-UHFFFAOYSA-N 1 1 447.558 3.478 10 0 IGAEMO O=C(NCc1cccnc1)C1CCN(C2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)CC1 ZINC000023340472 557350630 /nfs/dbraw/zinc/35/06/30/557350630.db2.gz BBZJGJSJEPMJDK-AREMUKBSSA-N 1 1 432.612 3.432 10 0 IGAEMO O=C(NCc1cccnc1)C1CC[NH+](C2CCN([C@@H]3CCc4ccccc4C3)CC2)CC1 ZINC000023340472 557350634 /nfs/dbraw/zinc/35/06/34/557350634.db2.gz BBZJGJSJEPMJDK-AREMUKBSSA-N 1 1 432.612 3.432 10 0 IGAEMO O=C1Cc2ccccc2C(=C2CC[NH+](CCOCCOCCO)CC2)c2ccsc21 ZINC000003623377 562936855 /nfs/dbraw/zinc/93/68/55/562936855.db2.gz BPEQXNIRIPLFRW-UHFFFAOYSA-N 1 1 427.566 3.410 10 0 in-man IGAEMO COc1cc([C@H](O)[C@H](C)[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC ZINC000026263410 563030248 /nfs/dbraw/zinc/03/02/48/563030248.db2.gz YFUCUIJREZMSCX-OYHNWAKOSA-N 1 1 441.528 3.114 10 0 IGAEMO CCN(CCCN(CC)c1nc(N)c2cc(OC)c(OC)cc2[nH+]1)C(=O)c1ccco1 ZINC000026572765 563033458 /nfs/dbraw/zinc/03/34/58/563033458.db2.gz HXGSEMYTIVRPIW-UHFFFAOYSA-N 1 1 427.505 3.201 10 0 IGAEMO CCCC[C@H]1C[N@H+](CCNC(=O)c2cccc(N3CCNC3=O)c2)Cc2ccccc2O1 ZINC000012098782 521251868 /nfs/dbraw/zinc/25/18/68/521251868.db2.gz LIXISPNBPGFYTF-QFIPXVFZSA-N 1 1 436.556 3.399 10 0 IGAEMO CCCC[C@H]1C[N@@H+](CCNC(=O)c2cccc(N3CCNC3=O)c2)Cc2ccccc2O1 ZINC000012098782 521251879 /nfs/dbraw/zinc/25/18/79/521251879.db2.gz LIXISPNBPGFYTF-QFIPXVFZSA-N 1 1 436.556 3.399 10 0 IGAEMO Cc1ccc(CNC(=O)C[C@H]2C(=O)NCC[N@@H+]2CC(c2ccccc2)c2ccccc2)o1 ZINC000012718225 524511469 /nfs/dbraw/zinc/51/14/69/524511469.db2.gz CLTCTRAXTWQCIL-DEOSSOPVSA-N 1 1 431.536 3.227 10 0 IGAEMO O[C@@H](COc1ccccc1CNCc1cnc2ccccn12)C[N@@H+]1CCc2ccccc2C1 ZINC000012433686 527662241 /nfs/dbraw/zinc/66/22/41/527662241.db2.gz HJNDCYHUPYIOBM-RUZDIDTESA-N 1 1 442.563 3.422 10 0 IGAEMO O[C@@H](COc1ccccc1CNCc1cnc2ccccn12)C[N@H+]1CCc2ccccc2C1 ZINC000012433686 527662243 /nfs/dbraw/zinc/66/22/43/527662243.db2.gz HJNDCYHUPYIOBM-RUZDIDTESA-N 1 1 442.563 3.422 10 0 IGAEMO CC1CC[NH+](Cc2csc(N3CCN(C(=O)COc4ccc(F)cc4)CC3)n2)CC1 ZINC000065200643 556419403 /nfs/dbraw/zinc/41/94/03/556419403.db2.gz WYVVTSYDKHXFBX-UHFFFAOYSA-N 1 1 432.565 3.242 10 0 IGAEMO NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CC[N@@H+](CCc2ccc3c(c2)[C@H](O)CO3)C1 ZINC000065742817 556697620 /nfs/dbraw/zinc/69/76/20/556697620.db2.gz MQEQBFMESJKUBQ-ILBGXUMGSA-N 1 1 442.559 3.448 10 0 in-vitro IGAEMO CCOC(=O)[C@H]1CCC[N@H+](Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)C1 ZINC000057345258 521299807 /nfs/dbraw/zinc/29/98/07/521299807.db2.gz HRKXXBNGEZOVPL-INIZCTEOSA-N 1 1 427.455 3.383 10 0 IGAEMO CCOC(=O)[C@H]1CCC[N@@H+](Cc2nnn(-c3cc(F)cc(F)c3)c2-c2ccncc2)C1 ZINC000057345258 521299816 /nfs/dbraw/zinc/29/98/16/521299816.db2.gz HRKXXBNGEZOVPL-INIZCTEOSA-N 1 1 427.455 3.383 10 0 IGAEMO CC(=O)Nc1cnn(-c2ccc(C(=O)N3CCC([N@H+]4CCc5ccccc5C4)CC3)cc2)c1 ZINC000012245727 519751593 /nfs/dbraw/zinc/75/15/93/519751593.db2.gz DHVUWNPEGISQDE-UHFFFAOYSA-N 1 1 443.551 3.494 10 0 IGAEMO COc1ccc(CC[N@@H+](C)[C@@H]2CCCN(C(=O)c3noc4c3CCCC4)C2)cc1OC ZINC000012298666 523941169 /nfs/dbraw/zinc/94/11/69/523941169.db2.gz NMFBJBCVBPIQDM-GOSISDBHSA-N 1 1 427.545 3.350 10 0 IGAEMO COc1ccccc1-n1cc(C[NH2+]Cc2c(C(=O)N3CCCC3)nc3sccn23)cn1 ZINC000012195402 524303330 /nfs/dbraw/zinc/30/33/30/524303330.db2.gz NCNSAAHXTMLLTB-UHFFFAOYSA-N 1 1 436.541 3.116 10 0 IGAEMO CC(C)(CO)[N@H+]1CCCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cn2)CC1 ZINC000034682337 555816425 /nfs/dbraw/zinc/81/64/25/555816425.db2.gz QASJUJCOPRCNIU-UHFFFAOYSA-N 1 1 432.952 3.036 10 0 IGAEMO Cc1csc(C2([NH2+]Cc3cnc4c(c3)c(C)nn4[C@@H]3CCS(=O)(=O)C3)CCCC2)n1 ZINC000072281497 556462753 /nfs/dbraw/zinc/46/27/53/556462753.db2.gz OHNYZLXDYGVBSO-QGZVFWFLSA-N 1 1 445.614 3.423 10 0 IGAEMO COc1ccc(-n2nnnc2C(F)(F)F)cc1C[NH2+][C@@H]1CCCN[C@H]1c1ccccc1 ZINC000027522258 563042835 /nfs/dbraw/zinc/04/28/35/563042835.db2.gz XILNRORTJVDYRH-MJGOQNOKSA-N 1 1 432.450 3.273 10 0 IGAEMO COCCc1ncc(CN2CC[C@@]3(C2)CCC[N@@H+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131608 569290469 /nfs/dbraw/zinc/29/04/69/569290469.db2.gz GMEBDCJFQZGNIF-VWLOTQADSA-N 1 1 440.588 3.171 10 0 IGAEMO COCCc1ncc(C[N@@H+]2CC[C@@]3(C2)CCCN(Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131608 569290471 /nfs/dbraw/zinc/29/04/71/569290471.db2.gz GMEBDCJFQZGNIF-VWLOTQADSA-N 1 1 440.588 3.171 10 0 IGAEMO COCCc1ncc(C[N@H+]2CC[C@@]3(C2)CCCN(Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131608 569290473 /nfs/dbraw/zinc/29/04/73/569290473.db2.gz GMEBDCJFQZGNIF-VWLOTQADSA-N 1 1 440.588 3.171 10 0 IGAEMO COc1ccc(C(=O)N2CCOc3ccc(C[NH+]4CCN(c5ccccn5)CC4)cc3C2)o1 ZINC000012025201 132340709 /nfs/dbraw/zinc/34/07/09/132340709.db2.gz FHUXAVZRVAPRNY-UHFFFAOYSA-N 1 1 448.523 3.040 10 0 IGAEMO CCc1nnc(-c2ccc3ccn(CC(=O)NCC[N@H+]4CCc5ccccc5C4)c3c2)o1 ZINC000035462312 522719539 /nfs/dbraw/zinc/71/95/39/522719539.db2.gz OEJAQESLZULDSM-UHFFFAOYSA-N 1 1 429.524 3.428 10 0 IGAEMO COc1ccc(CNCc2[nH]nc3c2CCC3)cc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012304934 524073534 /nfs/dbraw/zinc/07/35/34/524073534.db2.gz MXYWPYOLKIRSDS-HXUWFJFHSA-N 1 1 442.604 3.203 10 0 IGAEMO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@@]43C)[C@@H]1C[C@H]([NH+]1CCCC1)[C@H]2O ZINC000022011078 525353887 /nfs/dbraw/zinc/35/38/87/525353887.db2.gz YKHDYPFPUAWBIW-DGUZSXLWSA-N 1 1 446.676 3.136 10 0 IGAEMO O=C(NCCCO)c1cn([C@@H]2CCC[N@@H+](Cc3ccc(-c4ccc(Cl)cc4)o3)C2)nn1 ZINC000012148862 527679550 /nfs/dbraw/zinc/67/95/50/527679550.db2.gz IWCJIWLUYCMUOF-GOSISDBHSA-N 1 1 443.935 3.141 10 0 IGAEMO COc1cc([C@H](O)[C@@H](C)[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC ZINC000026263398 563030268 /nfs/dbraw/zinc/03/02/68/563030268.db2.gz YFUCUIJREZMSCX-IVZQSRNASA-N 1 1 441.528 3.114 10 0 IGAEMO COc1cccc(C[N@@H+]2CCN(Cc3ccc4c(cccc4NC(C)=O)n3)C[C@H]2CCO)c1 ZINC000036385711 563094455 /nfs/dbraw/zinc/09/44/55/563094455.db2.gz WRVFZWZQBZFSKH-JOCHJYFZSA-N 1 1 448.567 3.271 10 0 IGAEMO COc1cccc(C[N@H+]2CCN(Cc3ccc4c(cccc4NC(C)=O)n3)C[C@H]2CCO)c1 ZINC000036385711 563094456 /nfs/dbraw/zinc/09/44/56/563094456.db2.gz WRVFZWZQBZFSKH-JOCHJYFZSA-N 1 1 448.567 3.271 10 0 IGAEMO COc1cccc(CN2CC[N@H+](Cc3ccc4c(cccc4NC(C)=O)n3)C[C@H]2CCO)c1 ZINC000036385711 563094457 /nfs/dbraw/zinc/09/44/57/563094457.db2.gz WRVFZWZQBZFSKH-JOCHJYFZSA-N 1 1 448.567 3.271 10 0 IGAEMO COc1cccc(CN2CC[N@@H+](Cc3ccc4c(cccc4NC(C)=O)n3)C[C@H]2CCO)c1 ZINC000036385711 563094458 /nfs/dbraw/zinc/09/44/58/563094458.db2.gz WRVFZWZQBZFSKH-JOCHJYFZSA-N 1 1 448.567 3.271 10 0 IGAEMO Cc1[nH+]ccn1-c1cc(CNC(=O)[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)ccn1 ZINC000032931311 527368828 /nfs/dbraw/zinc/36/88/28/527368828.db2.gz CKXARVOETVXHJH-INIZCTEOSA-N 1 1 443.429 3.264 10 0 IGAEMO NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CC[N@@H+](CCc2ccc(O)c(CCO)c2)C1 ZINC000065742905 556697745 /nfs/dbraw/zinc/69/77/45/556697745.db2.gz VIJHRFZCGLNQFJ-RUZDIDTESA-N 1 1 444.575 3.263 10 0 in-vitro IGAEMO COc1ccc(-n2nnnc2C(F)(F)F)cc1C[NH2+][C@H]1CCCN[C@H]1c1ccccc1 ZINC000022445948 563025639 /nfs/dbraw/zinc/02/56/39/563025639.db2.gz XILNRORTJVDYRH-HKUYNNGSSA-N 1 1 432.450 3.273 10 0 in-man IGAEMO Cc1nc(C)c(Cc2cccc(F)c2)c(N2CC[NH+](C[C@H](O)COC(C)(C)C)CC2)n1 ZINC000036340180 569078776 /nfs/dbraw/zinc/07/87/76/569078776.db2.gz DTKFFEYICDVVRR-NRFANRHFSA-N 1 1 430.568 3.121 10 0 IGAEMO CCn1ccnc1CNCc1ccc(OC)c(OC[C@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012317146 523539154 /nfs/dbraw/zinc/53/91/54/523539154.db2.gz PXOVATNOZNVSLS-JOCHJYFZSA-N 1 1 438.572 3.073 10 0 IGAEMO C[NH+]1CCN(C(=O)[C@H]2CN(C(=O)NC(C)(C)C)C[C@H]2c2cccc(C(F)(F)F)c2)CC1 ZINC000036042426 523881440 /nfs/dbraw/zinc/88/14/40/523881440.db2.gz MEHYFGVAQSJJNB-ROUUACIJSA-N 1 1 440.510 3.003 10 0 IGAEMO COc1ccc(CC[N@@H+](C)[C@H]2CCCN(C(=O)c3noc4c3CCCC4)C2)cc1OC ZINC000012298667 523940463 /nfs/dbraw/zinc/94/04/63/523940463.db2.gz NMFBJBCVBPIQDM-SFHVURJKSA-N 1 1 427.545 3.350 10 0 IGAEMO COc1ccc(CN(C)Cc2cc(C)[nH]n2)c(OC[C@H](O)C[NH+]2CCCCCCC2)c1 ZINC000011819771 524005666 /nfs/dbraw/zinc/00/56/66/524005666.db2.gz QFJAXFAFOFIROO-JOCHJYFZSA-N 1 1 430.593 3.365 10 0 IGAEMO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN2CCCCC2)on1)NCc1ccc(F)cc1 ZINC000012482446 527125112 /nfs/dbraw/zinc/12/51/12/527125112.db2.gz MXALWOKWHWGFKN-PMACEKPBSA-N 1 1 428.552 3.274 10 0 IGAEMO O=C(c1cccs1)N1CCO[C@@H](C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000034667038 555791450 /nfs/dbraw/zinc/79/14/50/555791450.db2.gz SRXKTIICXRCOGE-SFHVURJKSA-N 1 1 439.503 3.430 10 0 IGAEMO O=C([C@H]1CCN(c2ccc(Br)cc2)C1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034678855 555798162 /nfs/dbraw/zinc/79/81/62/555798162.db2.gz SLEFHJIJCSEHSV-HXUWFJFHSA-N 1 1 442.357 3.146 10 0 IGAEMO Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCC[NH+]3CCN(C)CC3)sc21 ZINC000020239165 563024244 /nfs/dbraw/zinc/02/42/44/563024244.db2.gz BDBKSQZFDAPJNK-UHFFFAOYSA-N 1 1 431.993 3.323 10 0 IGAEMO COc1ccc(-c2cnc3ncnn3c2N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1OC ZINC000025142660 568640136 /nfs/dbraw/zinc/64/01/36/568640136.db2.gz KSMWEJFBUIWKHU-UHFFFAOYSA-N 1 1 448.502 3.270 10 0 IGAEMO C[N@@H+](CCNC(=O)C1CCN(c2nc3ncccc3n3cccc23)CC1)Cc1ccccc1 ZINC000021886180 522844484 /nfs/dbraw/zinc/84/44/84/522844484.db2.gz UKKXTEGGGCOQTG-UHFFFAOYSA-N 1 1 442.567 3.347 10 0 IGAEMO C[C@@H]1CCCC[N@H+]1CCNC(=O)CN1CC=C(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000064889432 556505784 /nfs/dbraw/zinc/50/57/84/556505784.db2.gz RZHLAEMEXXGRMU-LJQANCHMSA-N 1 1 425.552 3.091 10 0 IGAEMO COc1cc2[nH+]c(N3CCC(C(=O)N4CCCCCCC4)CC3)nc(N)c2cc1OC ZINC000005141189 562943807 /nfs/dbraw/zinc/94/38/07/562943807.db2.gz FAMYLEXGQNZAMZ-UHFFFAOYSA-N 1 1 427.549 3.238 10 0 IGAEMO C[NH+]1CCN(C(=O)[C@@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2c2cccc(C(F)(F)F)c2)CC1 ZINC000036042423 523878742 /nfs/dbraw/zinc/87/87/42/523878742.db2.gz MEHYFGVAQSJJNB-QZTJIDSGSA-N 1 1 440.510 3.003 10 0 IGAEMO Cc1csc(C2([NH2+]Cc3cnc4c(c3)c(C)nn4[C@H]3CCS(=O)(=O)C3)CCCC2)n1 ZINC000072281498 556462775 /nfs/dbraw/zinc/46/27/75/556462775.db2.gz OHNYZLXDYGVBSO-KRWDZBQOSA-N 1 1 445.614 3.423 10 0 IGAEMO CS(=O)(=O)c1ccc2c(c1)N(CCC[NH+]1CCC(C(N)=O)CC1)c1ccccc1S2 ZINC000000537996 132227591 /nfs/dbraw/zinc/22/75/91/132227591.db2.gz BQDBKDMTIJBJLA-UHFFFAOYSA-N 1 1 445.610 3.280 10 0 in-man IGAEMO CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1 ZINC000035424633 519716574 /nfs/dbraw/zinc/71/65/74/519716574.db2.gz KDONMGGUFDYAFY-NRFANRHFSA-N 1 1 448.527 3.264 10 0 IGAEMO CC(=O)Nc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1 ZINC000035424633 519716575 /nfs/dbraw/zinc/71/65/75/519716575.db2.gz KDONMGGUFDYAFY-NRFANRHFSA-N 1 1 448.527 3.264 10 0 IGAEMO COC(=O)CCCC(=O)NCC[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2OC)C1 ZINC000015000698 522960753 /nfs/dbraw/zinc/96/07/53/522960753.db2.gz QOUNDJVONLQQFK-JOCHJYFZSA-N 1 1 426.513 3.090 10 0 IGAEMO COC(=O)CCCC(=O)NCC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2OC)C1 ZINC000015000698 522960755 /nfs/dbraw/zinc/96/07/55/522960755.db2.gz QOUNDJVONLQQFK-JOCHJYFZSA-N 1 1 426.513 3.090 10 0 IGAEMO COc1ccc(Cc2noc(CN3CCC[N@H+](C4Cc5ccccc5C4)CC3)n2)cc1OC ZINC000020451862 524171676 /nfs/dbraw/zinc/17/16/76/524171676.db2.gz JGVXBFNXAJXMMI-UHFFFAOYSA-N 1 1 448.567 3.353 10 0 IGAEMO Cc1c(C(=O)NCCC[NH+]2CCOCC2)oc2ccc3c(c12)C(=O)CC1(CCCC1)O3 ZINC000020464772 525609723 /nfs/dbraw/zinc/60/97/23/525609723.db2.gz LYVALIFVVAKNOG-UHFFFAOYSA-N 1 1 426.513 3.471 10 0 IGAEMO CCC(=O)N1c2c(cc(OC)c(OC)c2O)[C@@]23CC[N@@H+]4CCC[C@]5(CCO[C@@]452)CC[C@@H]13 ZINC000004097855 560194980 /nfs/dbraw/zinc/19/49/80/560194980.db2.gz BJYVZJQGRUSSBS-BMZZKGLRSA-N 1 1 428.529 3.169 10 0 biogenic,in-vitro IGAEMO CCC(=O)N1c2c(cc(OC)c(OC)c2O)[C@@]23CC[N@H+]4CCC[C@]5(CCO[C@@]452)CC[C@@H]13 ZINC000004097855 560194981 /nfs/dbraw/zinc/19/49/81/560194981.db2.gz BJYVZJQGRUSSBS-BMZZKGLRSA-N 1 1 428.529 3.169 10 0 biogenic,in-vitro IGAEMO COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CC[N@H+](C[C@H](C)c1ccccc1)CC2 ZINC000012036593 522017147 /nfs/dbraw/zinc/01/71/47/522017147.db2.gz YDGGPRFPKYRGRC-IBGZPJMESA-N 1 1 425.573 3.295 10 0 IGAEMO COC(=O)c1ccccc1C(=O)N1CCC[C@H]([N@@H+](C)CCc2ccc(OC)c(OC)c2)C1 ZINC000012715842 522255688 /nfs/dbraw/zinc/25/56/88/522255688.db2.gz IXFUYBKOMLQAFK-IBGZPJMESA-N 1 1 440.540 3.270 10 0 IGAEMO C[C@@H](CNC(=O)c1ccco1)Oc1ccc(C[NH+]2CCN(Cc3cccnc3)CC2)cc1 ZINC000299763180 568755939 /nfs/dbraw/zinc/75/59/39/568755939.db2.gz PJBZUHSYLMKCJS-FQEVSTJZSA-N 1 1 434.540 3.190 10 0 IGAEMO CCn1ccnc1CNCc1ccc(OC)c(OC[C@@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012317145 523538722 /nfs/dbraw/zinc/53/87/22/523538722.db2.gz PXOVATNOZNVSLS-QFIPXVFZSA-N 1 1 438.572 3.073 10 0 IGAEMO NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CC[N@@H+](CCc2ccc(O)c(CCO)c2)C1 ZINC000065742906 556697739 /nfs/dbraw/zinc/69/77/39/556697739.db2.gz VIJHRFZCGLNQFJ-VWLOTQADSA-N 1 1 444.575 3.263 10 0 in-vitro IGAEMO O=c1[nH]c2cc(F)ccc2n1CCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 ZINC000000537741 562918159 /nfs/dbraw/zinc/91/81/59/562918159.db2.gz CNBMQDMRPDUMDK-UHFFFAOYSA-N 1 1 443.910 3.492 10 0 in-man IGAEMO Cc1ccc(CNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2CC(c2ccccc2)c2ccccc2)o1 ZINC000012718227 524511165 /nfs/dbraw/zinc/51/11/65/524511165.db2.gz CLTCTRAXTWQCIL-XMMPIXPASA-N 1 1 431.536 3.227 10 0 IGAEMO O=C(NCc1cccnc1)C1CCN(C2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)CC1 ZINC000023340474 557350476 /nfs/dbraw/zinc/35/04/76/557350476.db2.gz BBZJGJSJEPMJDK-SANMLTNESA-N 1 1 432.612 3.432 10 0 IGAEMO O=C(NCc1cccnc1)C1CC[NH+](C2CCN([C@H]3CCc4ccccc4C3)CC2)CC1 ZINC000023340474 557350480 /nfs/dbraw/zinc/35/04/80/557350480.db2.gz BBZJGJSJEPMJDK-SANMLTNESA-N 1 1 432.612 3.432 10 0 IGAEMO COCCc1ncc(CN2CC[C@]3(C2)CCC[N@@H+](Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131611 569290438 /nfs/dbraw/zinc/29/04/38/569290438.db2.gz GMEBDCJFQZGNIF-RUZDIDTESA-N 1 1 440.588 3.171 10 0 IGAEMO COCCc1ncc(C[N@@H+]2CC[C@]3(C2)CCCN(Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131611 569290440 /nfs/dbraw/zinc/29/04/40/569290440.db2.gz GMEBDCJFQZGNIF-RUZDIDTESA-N 1 1 440.588 3.171 10 0 IGAEMO COCCc1ncc(C[N@H+]2CC[C@]3(C2)CCCN(Cc2cccc(OC)c2OC)C3)cn1 ZINC000055131611 569290442 /nfs/dbraw/zinc/29/04/42/569290442.db2.gz GMEBDCJFQZGNIF-RUZDIDTESA-N 1 1 440.588 3.171 10 0 IGAEMO CCn1ccnc1CN(C)Cc1ccccc1OC[C@@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000020541265 523526522 /nfs/dbraw/zinc/52/65/22/523526522.db2.gz RRPLAMOVJPDLAZ-DEOSSOPVSA-N 1 1 434.584 3.333 10 0 IGAEMO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc2ccccc21)NCCn1ccc2ccccc21 ZINC000012430076 527100517 /nfs/dbraw/zinc/10/05/17/527100517.db2.gz HAWARGKTFWPUOS-RUZDIDTESA-N 1 1 440.547 3.301 10 0 IGAEMO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc2ccccc21)NCCn1ccc2ccccc21 ZINC000012430076 527100524 /nfs/dbraw/zinc/10/05/24/527100524.db2.gz HAWARGKTFWPUOS-RUZDIDTESA-N 1 1 440.547 3.301 10 0 IGAEMO COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CC[N@H+](C[C@@H](C)c1ccccc1)CC2 ZINC000012036591 556390227 /nfs/dbraw/zinc/39/02/27/556390227.db2.gz YDGGPRFPKYRGRC-LJQANCHMSA-N 1 1 425.573 3.295 10 0 IGAEMO Cc1nc(C)c(Cc2cccc(F)c2)c(N2CC[NH+](C[C@@H](O)COC(C)(C)C)CC2)n1 ZINC000036340181 569078781 /nfs/dbraw/zinc/07/87/81/569078781.db2.gz DTKFFEYICDVVRR-OAQYLSRUSA-N 1 1 430.568 3.121 10 0 IGAEMO CN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CC[NH2+]CC4)cn3)cc2)CC1 ZINC000584904672 569289598 /nfs/dbraw/zinc/28/95/98/569289598.db2.gz BLFBSGVUERKSST-UHFFFAOYSA-N 1 1 432.572 3.065 10 0 in-vitro IGAEMO C[C@H]1CCC[N@@H+](CCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1 ZINC000033131298 569584611 /nfs/dbraw/zinc/58/46/11/569584611.db2.gz KUPFKKZORKQDDZ-KRWDZBQOSA-N 1 1 442.025 3.366 10 0 IGAEMO O=C(NCCC[NH+]1CCN(c2ccccc2F)CC1)c1csc(-c2ccncc2)n1 ZINC000035512080 527667299 /nfs/dbraw/zinc/66/72/99/527667299.db2.gz ZTBIISJGGGZKFH-UHFFFAOYSA-N 1 1 425.533 3.286 10 0 IGAEMO COc1cc(C)c(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3CCCN3CCCC3=O)C2)cc1C ZINC000014985930 556472736 /nfs/dbraw/zinc/47/27/36/556472736.db2.gz DOLXOZRAKGAHNJ-IRLDBZIGSA-N 1 1 427.589 3.137 10 0 IGAEMO C[N@@H+](CCNC(=O)CN1c2ccccc2-n2cccc2SCC1=O)C1CCCCC1 ZINC000021088711 522846228 /nfs/dbraw/zinc/84/62/28/522846228.db2.gz KFZRSPWOUPWWNK-UHFFFAOYSA-N 1 1 426.586 3.297 10 0 IGAEMO COCCN1C(=O)N(Cc2ccccc2)C2(CC[NH+](Cc3cccc(F)c3F)CC2)C1=O ZINC000014530611 523804147 /nfs/dbraw/zinc/80/41/47/523804147.db2.gz FMHKCAJCRBEOOR-UHFFFAOYSA-N 1 1 443.494 3.410 10 0 IGAEMO CCC(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2ccc(C)cc2)C[C@@H]1C ZINC000169680203 568990790 /nfs/dbraw/zinc/99/07/90/568990790.db2.gz LFIAHWXKMBMCNR-MHECFPHRSA-N 1 1 425.598 3.473 10 0 IGAEMO CCC(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2ccc(C)cc2)C[C@@H]1C ZINC000169680203 568990791 /nfs/dbraw/zinc/99/07/91/568990791.db2.gz LFIAHWXKMBMCNR-MHECFPHRSA-N 1 1 425.598 3.473 10 0 IGAEMO CC[N@@H+](Cc1ccncc1)[C@H]1CCCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)C1 ZINC000012373631 521424083 /nfs/dbraw/zinc/42/40/83/521424083.db2.gz VMICFKALEYMXSU-FQEVSTJZSA-N 1 1 427.545 3.163 10 0 IGAEMO COC(=O)c1ccccc1C(=O)N1CCC[C@@H]([N@@H+](C)CCc2ccc(OC)c(OC)c2)C1 ZINC000012715839 522255483 /nfs/dbraw/zinc/25/54/83/522255483.db2.gz IXFUYBKOMLQAFK-LJQANCHMSA-N 1 1 440.540 3.270 10 0 IGAEMO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CCCN(C(=O)c3cccc(NC(C)=O)c3)C1)CC2 ZINC000012713032 523032045 /nfs/dbraw/zinc/03/20/45/523032045.db2.gz SDJUOYZVRVOYOU-JOCHJYFZSA-N 1 1 437.540 3.325 10 0 IGAEMO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CCCN(C(=O)c3cccc(NC(C)=O)c3)C1)CC2 ZINC000012713032 523032051 /nfs/dbraw/zinc/03/20/51/523032051.db2.gz SDJUOYZVRVOYOU-JOCHJYFZSA-N 1 1 437.540 3.325 10 0 IGAEMO COc1ccc(C[N@H+]2CCN(Cc3cc(OC)c(O)c(OC)c3)C[C@@H]2CCO)c(C)c1C ZINC000020784269 524033188 /nfs/dbraw/zinc/03/31/88/524033188.db2.gz UTFJVKGAYPEUPV-NRFANRHFSA-N 1 1 444.572 3.104 10 0 IGAEMO CC(C)OC(=O)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000045901524 557546699 /nfs/dbraw/zinc/54/66/99/557546699.db2.gz XEFDWPOSPBLACI-UHFFFAOYSA-N 1 1 434.496 3.246 10 0 IGAEMO C[C@@H]1CCC[N@@H+](CCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1 ZINC000033131297 569584649 /nfs/dbraw/zinc/58/46/49/569584649.db2.gz KUPFKKZORKQDDZ-QGZVFWFLSA-N 1 1 442.025 3.366 10 0 IGAEMO COCC(=O)N[C@H](CC(C)C)c1nnc2n1CC[N@H+](Cc1cc3ccccc3s1)CC2 ZINC000011813473 556356825 /nfs/dbraw/zinc/35/68/25/556356825.db2.gz FZRQALSPJZOYPD-LJQANCHMSA-N 1 1 441.601 3.401 10 0 IGAEMO COc1ccc(CC[N@@H+](C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1OC ZINC000000608370 562918873 /nfs/dbraw/zinc/91/88/73/562918873.db2.gz UUMGNNQOCVDZDG-UHFFFAOYSA-N 1 1 428.529 3.241 10 0 in-man IGAEMO C[C@@H]1C[N@@H+](Cc2ccc3c(c2)CN(C(=O)CN2CCc4ccccc4C2)CCO3)C[C@H](C)O1 ZINC000020135891 569335740 /nfs/dbraw/zinc/33/57/40/569335740.db2.gz YMLUZEXRVDASRS-OYRHEFFESA-N 1 1 449.595 3.075 10 0 IGAEMO C[C@@H]1C[N@H+](Cc2ccc3c(c2)CN(C(=O)CN2CCc4ccccc4C2)CCO3)C[C@H](C)O1 ZINC000020135891 569335742 /nfs/dbraw/zinc/33/57/42/569335742.db2.gz YMLUZEXRVDASRS-OYRHEFFESA-N 1 1 449.595 3.075 10 0 IGAEMO CCOC(=O)C[C@@H]1CCCC[N@@H+]1Cc1nc2ccccc2c(NCCCC(=O)OC)n1 ZINC000012218471 520851895 /nfs/dbraw/zinc/85/18/95/520851895.db2.gz FMFDKPXNSQSOMN-KRWDZBQOSA-N 1 1 428.533 3.303 10 0 IGAEMO CCOC(=O)C[C@@H]1CCCC[N@H+]1Cc1nc2ccccc2c(NCCCC(=O)OC)n1 ZINC000012218471 520851899 /nfs/dbraw/zinc/85/18/99/520851899.db2.gz FMFDKPXNSQSOMN-KRWDZBQOSA-N 1 1 428.533 3.303 10 0 IGAEMO CCN1CCN(c2nc3cc4c(cc3cc2C[NH2+][C@H]2CCOC(C)(C)C2)OCO4)CC1 ZINC000012210489 521701030 /nfs/dbraw/zinc/70/10/30/521701030.db2.gz SKNUUFOYEWOCMO-IBGZPJMESA-N 1 1 426.561 3.153 10 0 IGAEMO C[NH+]1CCN(C(=O)[C@H]2CN(C(=O)NC(C)(C)C)C[C@@H]2c2cccc(C(F)(F)F)c2)CC1 ZINC000036042425 523880947 /nfs/dbraw/zinc/88/09/47/523880947.db2.gz MEHYFGVAQSJJNB-MSOLQXFVSA-N 1 1 440.510 3.003 10 0 IGAEMO COc1ccc(CC[N@@H+](C)[C@@H]2CCc3c(c(C(=O)N4CCCCC4)nn3C)C2)cc1OC ZINC000014536146 523940704 /nfs/dbraw/zinc/94/07/04/523940704.db2.gz XPJOSTJUCZPZHY-LJQANCHMSA-N 1 1 440.588 3.095 10 0 IGAEMO Cc1cccc(C[N@@H+]2CCN(Cc3cnn(-c4ccccc4Cl)c3)C[C@@H]2CCO)n1 ZINC000020599635 524400533 /nfs/dbraw/zinc/40/05/33/524400533.db2.gz BWTGZXVNIOXODW-NRFANRHFSA-N 1 1 425.964 3.298 10 0 IGAEMO Cc1cccc(C[N@H+]2CCN(Cc3cnn(-c4ccccc4Cl)c3)C[C@@H]2CCO)n1 ZINC000020599635 524400536 /nfs/dbraw/zinc/40/05/36/524400536.db2.gz BWTGZXVNIOXODW-NRFANRHFSA-N 1 1 425.964 3.298 10 0 IGAEMO COc1cc([C@@H](O)[C@H](C)[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc(OC)c1OC ZINC000026263404 563030274 /nfs/dbraw/zinc/03/02/74/563030274.db2.gz YFUCUIJREZMSCX-NYHFZMIOSA-N 1 1 441.528 3.114 10 0 IGAEMO CC[NH+]1CCN(C(=O)c2cccc(Cn3c(C)cs/c3=N\C(=O)c3ccco3)c2)CC1 ZINC000037436759 569196192 /nfs/dbraw/zinc/19/61/92/569196192.db2.gz YTLWYIBXOCORDI-VHXPQNKSSA-N 1 1 438.553 3.018 10 0 IGAEMO COc1ccc(-n2nnnc2C(F)(F)F)cc1C[NH2+][C@H]1CCCN[C@@H]1c1ccccc1 ZINC000027522256 563042847 /nfs/dbraw/zinc/04/28/47/563042847.db2.gz XILNRORTJVDYRH-PKOBYXMFSA-N 1 1 432.450 3.273 10 0 IGAEMO CCc1nn([C@@H](C)C(=O)NCCC[N@@H+](C)Cc2ccccc2)c(=O)c2cc3occc3n21 ZINC000008965008 569491267 /nfs/dbraw/zinc/49/12/67/569491267.db2.gz YEZBAHBCNFHJSJ-KRWDZBQOSA-N 1 1 435.528 3.004 10 0 IGAEMO CCN1CCN(c2nc3cc4c(cc3cc2C[NH2+][C@@H]2CCOC(C)(C)C2)OCO4)CC1 ZINC000012210484 521700814 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448.567 3.271 10 0 IGAEMO COc1cccc(CN2CC[N@@H+](Cc3ccc4c(cccc4NC(C)=O)n3)C[C@@H]2CCO)c1 ZINC000019757402 563022982 /nfs/dbraw/zinc/02/29/82/563022982.db2.gz WRVFZWZQBZFSKH-QFIPXVFZSA-N 1 1 448.567 3.271 10 0 IGAEMO COc1cc(CNCc2cnc3ccccn23)ccc1OC[C@H](O)C[NH+]1CCCCCC1 ZINC000012298226 522471264 /nfs/dbraw/zinc/47/12/64/522471264.db2.gz KCNISCZVQRNOCZ-JOCHJYFZSA-N 1 1 438.572 3.248 10 0 IGAEMO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CCCN(C(=O)c3cccc(NC(C)=O)c3)C1)CC2 ZINC000012713036 523032984 /nfs/dbraw/zinc/03/29/84/523032984.db2.gz SDJUOYZVRVOYOU-QFIPXVFZSA-N 1 1 437.540 3.325 10 0 IGAEMO COc1cc2c(cc1OC)C[N@H+]([C@H]1CCCN(C(=O)c3cccc(NC(C)=O)c3)C1)CC2 ZINC000012713036 523032993 /nfs/dbraw/zinc/03/29/93/523032993.db2.gz SDJUOYZVRVOYOU-QFIPXVFZSA-N 1 1 437.540 3.325 10 0 IGAEMO CCn1ccnc1CN(C)Cc1ccc(OC[C@H](O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000012305811 523526382 /nfs/dbraw/zinc/52/63/82/523526382.db2.gz VIFCASALYNWJMQ-XMMPIXPASA-N 1 1 434.584 3.333 10 0 IGAEMO O[C@H](COc1ccccc1CNCc1cnc2ccccn12)C[N@@H+]1CCc2ccccc2C1 ZINC000012433687 526293047 /nfs/dbraw/zinc/29/30/47/526293047.db2.gz HJNDCYHUPYIOBM-VWLOTQADSA-N 1 1 442.563 3.422 10 0 IGAEMO O[C@H](COc1ccccc1CNCc1cnc2ccccn12)C[N@H+]1CCc2ccccc2C1 ZINC000012433687 526293055 /nfs/dbraw/zinc/29/30/55/526293055.db2.gz HJNDCYHUPYIOBM-VWLOTQADSA-N 1 1 442.563 3.422 10 0 IGAEMO COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[N@H+](Cc1cc3ccccc3s1)CC2 ZINC000011813472 556356794 /nfs/dbraw/zinc/35/67/94/556356794.db2.gz FZRQALSPJZOYPD-IBGZPJMESA-N 1 1 441.601 3.401 10 0 IGAEMO Cc1[nH+]ccn1-c1cc(CNC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)ccn1 ZINC000032931312 556675103 /nfs/dbraw/zinc/67/51/03/556675103.db2.gz CKXARVOETVXHJH-MRXNPFEDSA-N 1 1 443.429 3.264 10 0 IGAEMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1ccc2c(c1)OCO2 ZINC000013559424 562993900 /nfs/dbraw/zinc/99/39/00/562993900.db2.gz SPMSHMQIEHPLRA-UHFFFAOYSA-N 1 1 438.484 3.212 10 0 IGAEMO C[C@@H]1CCN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)C[C@@H]1N(C)c1[nH+]cnc2[nH]ccc21 ZINC000066259008 563160388 /nfs/dbraw/zinc/16/03/88/563160388.db2.gz IYAFKKGFYHLLJK-XVGQJIODSA-N 1 1 425.920 3.288 10 0 IGAEMO Cc1nc2cccnc2n1CC[NH+]1CCN(C(=O)Nc2cccc(Br)c2)CC1 ZINC000033139707 569584595 /nfs/dbraw/zinc/58/45/95/569584595.db2.gz AHBIIKVZQMLNAO-UHFFFAOYSA-N 1 1 443.349 3.352 10 0 IGAEMO C[NH+]1CCN(C(=O)[C@@H]2CN(C(=O)NC(C)(C)C)C[C@H]2c2cccc(C(F)(F)F)c2)CC1 ZINC000036042424 523878756 /nfs/dbraw/zinc/87/87/56/523878756.db2.gz MEHYFGVAQSJJNB-ZWKOTPCHSA-N 1 1 440.510 3.003 10 0 IGAEMO Cc1c(C(=O)N2CC[NH+](C(C)C)CC2)cnn1-c1cc(-c2nc(C(C)(C)C)no2)ccn1 ZINC000065251344 556459925 /nfs/dbraw/zinc/45/99/25/556459925.db2.gz IZGBIHWIYMKAHI-UHFFFAOYSA-N 1 1 437.548 3.089 10 0 IGAEMO COc1ccc(-n2nnnc2C(F)(F)F)cc1C[NH2+][C@@H]1CCCN[C@@H]1c1ccccc1 ZINC000027522254 563042812 /nfs/dbraw/zinc/04/28/12/563042812.db2.gz XILNRORTJVDYRH-IEBWSBKVSA-N 1 1 432.450 3.273 10 0 IGAEMO