smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(OC[C@@H](O)C[NH+]4CCN(c5ccc(C)cc5)CC4)cc3)CC2)cc1 ZINC000000644501 551507374 /nfs/dbraw/zinc/50/73/74/551507374.db2.gz AANXFQCMBCZAOL-MEKGRNQZSA-N 2 0 574.766 3.427 50 0 KGAARP Cc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(OC[C@H](O)C[NH+]4CCN(c5ccc(C)cc5)CC4)cc3)CC2)cc1 ZINC000000644502 551507387 /nfs/dbraw/zinc/50/73/87/551507387.db2.gz AANXFQCMBCZAOL-ROJLCIKYSA-N 2 0 574.766 3.427 50 0 KGAARP Cc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(OC[C@@H](O)C[NH+]4CCN(c5ccc(C)cc5)CC4)cc3)CC2)cc1 ZINC000000644503 551507350 /nfs/dbraw/zinc/50/73/50/551507350.db2.gz AANXFQCMBCZAOL-ACHIHNKUSA-N 2 0 574.766 3.427 50 0 KGAARP O=C1C[C@H]([NH+]2CCC(C3CC[NH+]([C@H]4CC(=O)N(c5ccccc5)C4=O)CC3)CC2)C(=O)N1c1ccccc1 ZINC000009933906 553317293 /nfs/dbraw/zinc/31/72/93/553317293.db2.gz BLYAALBYUKFIRH-UIOOFZCWSA-N 2 0 514.626 3.075 50 0 KGAARP Cc1[nH]c2c(cccc2C(=O)N2CCN(CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1C ZINC000012035579 1059555813 /nfs/dbraw/zinc/55/58/13/1059555813.db2.gz MNOLYELUYQDBMI-XMMPIXPASA-N 2 0 517.674 3.332 50 0 KGAARP COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCC[NH+](C)C)C2)cc1OC ZINC000014536444 553518158 /nfs/dbraw/zinc/51/81/58/553518158.db2.gz KJDQDDHZEDQYJJ-LOSJGSFVSA-N 2 0 522.690 3.337 50 0 KGAARP COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@H](C(=O)N3CC[C@@H]([NH+](C)C)C3)C2)cc1OC ZINC000014746090 1060020481 /nfs/dbraw/zinc/02/04/81/1060020481.db2.gz VYQDHFKARSMFOV-ZFGGDYGUSA-N 2 0 512.626 3.082 50 0 KGAARP COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@H](C(=O)N3CC[C@H]([NH+](C)C)C3)C2)cc1OC ZINC000014746091 1060020429 /nfs/dbraw/zinc/02/04/29/1060020429.db2.gz VYQDHFKARSMFOV-DPLHUUCSSA-N 2 0 512.626 3.082 50 0 KGAARP COc1ccc2nc(N3CC[NH+](C)CC3)c(-c3nnc4c(N5CC[NH+](C)CC5)nc5ccccc5n34)cc2c1 ZINC000015224951 553529168 /nfs/dbraw/zinc/52/91/68/553529168.db2.gz WICDDLZAAQDUEE-UHFFFAOYSA-N 2 0 523.645 3.005 50 0 KGAARP O=C1C[C@@H]([NH+]2CCC(C3CC[NH+]([C@@H]4CC(=O)N(c5ccccc5)C4=O)CC3)CC2)C(=O)N1c1ccccc1 ZINC000018063163 553602710 /nfs/dbraw/zinc/60/27/10/553602710.db2.gz BLYAALBYUKFIRH-CLJLJLNGSA-N 2 0 514.626 3.075 50 0 KGAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3cccc(F)c3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000019228473 1060024057 /nfs/dbraw/zinc/02/40/57/1060024057.db2.gz KMYDWQGXAFCORB-AHWVRZQESA-N 2 0 510.654 3.320 50 0 KGAARP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)N3CC[NH+](C4CCCCC4)CC3)cc12 ZINC000020136326 553593837 /nfs/dbraw/zinc/59/38/37/553593837.db2.gz DXUIEHRNOQANJL-UHFFFAOYSA-N 2 0 506.695 3.491 50 0 KGAARP CC1=C(C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O ZINC000020531717 553670067 /nfs/dbraw/zinc/67/00/67/553670067.db2.gz WLVWAUVWBULCRT-UHFFFAOYSA-N 2 0 520.649 3.362 50 0 biogenic KGAARP CCC[NH+]1CCC([NH2+][C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(C3Cc4ccccc4C3)C2)CC1 ZINC000020780730 553698080 /nfs/dbraw/zinc/69/80/80/553698080.db2.gz QMNNZPNNGQVKEW-IAPPQJPRSA-N 2 0 518.702 3.148 50 0 KGAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccccc3F)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000020999639 1060024775 /nfs/dbraw/zinc/02/47/75/1060024775.db2.gz DBVAQHHEYXULHC-OZXSUGGESA-N 2 0 510.654 3.320 50 0 KGAARP O[C@@H](COc1ccc(OC[C@H](O)CN2CC[NH+](C3CCCCC3)CC2)cc1)CN1CC[NH+](C2CCCCC2)CC1 ZINC000022465614 553742720 /nfs/dbraw/zinc/74/27/20/553742720.db2.gz ZQTPIXUPMYTRFD-LOYHVIPDSA-N 2 0 558.808 3.067 50 0 KGAARP O[C@@H](COc1ccc(OC[C@@H](O)CN2CC[NH+](C3CCCCC3)CC2)cc1)CN1CC[NH+](C2CCCCC2)CC1 ZINC000022465620 553742664 /nfs/dbraw/zinc/74/26/64/553742664.db2.gz ZQTPIXUPMYTRFD-RNPORBBMSA-N 2 0 558.808 3.067 50 0 KGAARP O[C@H](COc1ccc(OC[C@@H](O)CN2CC[NH+](C3CCCCC3)CC2)cc1)CN1CC[NH+](C2CCCCC2)CC1 ZINC000022465627 553742731 /nfs/dbraw/zinc/74/27/31/553742731.db2.gz ZQTPIXUPMYTRFD-KYJUHHDHSA-N 2 0 558.808 3.067 50 0 KGAARP COc1ccc(CCNC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CC[NH+](C)CC2)cc1OC ZINC000022912014 553766403 /nfs/dbraw/zinc/76/64/03/553766403.db2.gz XANMSHLZUJDIKO-RRPNLBNLSA-N 2 0 508.707 3.281 50 0 KGAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccc(F)cc3F)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000023158673 1059017951 /nfs/dbraw/zinc/01/79/51/1059017951.db2.gz YGJQIIVFSNYDIB-OZXSUGGESA-N 2 0 528.644 3.459 50 0 KGAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccc(F)c(F)c3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000023339311 1059138501 /nfs/dbraw/zinc/13/85/01/1059138501.db2.gz ZQSVLMHONNLXJS-NVQXNPDNSA-N 2 0 528.644 3.459 50 0 KGAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3c(F)cccc3F)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000023358671 1059025954 /nfs/dbraw/zinc/02/59/54/1059025954.db2.gz HSRMGWQRVVRFKI-LVXARBLLSA-N 2 0 528.644 3.459 50 0 KGAARP CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3cccc(OCc4ccccc4)c3)C[C@H]2C(=O)NCCOC)CC1 ZINC000023361593 1059026162 /nfs/dbraw/zinc/02/61/62/1059026162.db2.gz PCLHYHOXMKJBBV-UHSQPCAPSA-N 2 0 508.707 3.435 50 0 KGAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccc(F)cc3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000023361992 1059026464 /nfs/dbraw/zinc/02/64/64/1059026464.db2.gz SYOZVWIIBKTKTJ-AHWVRZQESA-N 2 0 510.654 3.320 50 0 KGAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3cc(F)ccc3F)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000023374033 1059028520 /nfs/dbraw/zinc/02/85/20/1059028520.db2.gz MRENXAPFROVGEV-OZXSUGGESA-N 2 0 528.644 3.459 50 0 KGAARP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000033033383 553892588 /nfs/dbraw/zinc/89/25/88/553892588.db2.gz KACKXFNTYNIQAD-UHFFFAOYSA-N 2 0 501.697 3.044 50 0 KGAARP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000033033435 553892702 /nfs/dbraw/zinc/89/27/02/553892702.db2.gz VYPWMVRFPGQDIK-UHFFFAOYSA-N 2 0 515.724 3.119 50 0 KGAARP O=C(NCC[NH+]1CCCC1)[C@H](C[N@@H+](Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1)Oc1ccccc1F ZINC000034708258 553994518 /nfs/dbraw/zinc/99/45/18/553994518.db2.gz YXBOXFZQKMGSAA-CUNXSJBXSA-N 2 0 513.610 3.195 50 0 KGAARP O=C(NCC[NH+]1CCCC1)[C@@H](C[N@@H+](Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1)Oc1ccccc1F ZINC000034708259 553994418 /nfs/dbraw/zinc/99/44/18/553994418.db2.gz YXBOXFZQKMGSAA-WXVAWEFUSA-N 2 0 513.610 3.195 50 0 KGAARP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000079191115 553668021 /nfs/dbraw/zinc/66/80/21/553668021.db2.gz QKYSNDZSMKJQCB-RPBOFIJWSA-N 2 0 514.670 3.327 50 0 biogenic KGAARP Cc1ccc(S(=O)(=O)N(C[C@H](O)C[NH2+]C(C)(C)C)c2ccc(OC[C@H](O)C[NH2+]C(C)(C)C)cc2)cc1 ZINC000095918134 553714957 /nfs/dbraw/zinc/71/49/57/553714957.db2.gz UFGGOWHGRXMHQG-DHIUTWEWSA-N 2 0 521.724 3.067 50 0 KGAARP Cc1ccc(S(=O)(=O)N(C[C@@H](O)C[NH2+]C(C)(C)C)c2ccc(OC[C@H](O)C[NH2+]C(C)(C)C)cc2)cc1 ZINC000095918135 553715010 /nfs/dbraw/zinc/71/50/10/553715010.db2.gz UFGGOWHGRXMHQG-XZOQPEGZSA-N 2 0 521.724 3.067 50 0 KGAARP Cc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc(OC[C@@H](O)C[NH+]3CCN(c4ccccc4C)CC3)cc2)CC1 ZINC000097944199 553769031 /nfs/dbraw/zinc/76/90/31/553769031.db2.gz UFMXKSSLKOBCSH-RNPORBBMSA-N 2 0 574.766 3.427 50 0 KGAARP Cc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc(OC[C@H](O)C[NH+]3CCN(c4ccccc4C)CC3)cc2)CC1 ZINC000097944200 553769051 /nfs/dbraw/zinc/76/90/51/553769051.db2.gz UFMXKSSLKOBCSH-LOYHVIPDSA-N 2 0 574.766 3.427 50 0 KGAARP Cc1ccccc1N1CC[NH+](C[C@H](O)COc2ccc(OC[C@@H](O)C[NH+]3CCN(c4ccccc4C)CC3)cc2)CC1 ZINC000097944201 553769068 /nfs/dbraw/zinc/76/90/68/553769068.db2.gz UFMXKSSLKOBCSH-KYJUHHDHSA-N 2 0 574.766 3.427 50 0 KGAARP Cc1ccc(S(=O)(=O)N(C[C@H](O)C[NH2+]C(C)(C)C)c2ccc(OC[C@@H](O)C[NH2+]C(C)(C)C)cc2)cc1 ZINC000102195952 554895476 /nfs/dbraw/zinc/89/54/76/554895476.db2.gz UFGGOWHGRXMHQG-PKTZIBPZSA-N 2 0 521.724 3.067 50 0 KGAARP CCn1c2c(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cnn2c(=O)c2c1CCN(Cc1ccc(OC)cc1)C2 ZINC000102634398 554990243 /nfs/dbraw/zinc/99/02/43/554990243.db2.gz XSLFLGZBHBCMRR-UHFFFAOYSA-N 2 0 554.695 3.477 50 0 KGAARP COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)N3CC[C@@H]([NH+](C)C)C3)C2)cc1OC ZINC000102814038 555075708 /nfs/dbraw/zinc/07/57/08/555075708.db2.gz KGHNPLQWNBGEBU-CMTIAEDTSA-N 2 0 534.701 3.432 50 0 KGAARP COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)N3CC[C@H]([NH+](C)C)C3)C2)cc1OC ZINC000102814040 555075737 /nfs/dbraw/zinc/07/57/37/555075737.db2.gz KGHNPLQWNBGEBU-OBDYRVMHSA-N 2 0 534.701 3.432 50 0 KGAARP CC[NH+](CC)CCn1c(N)c([C@@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O ZINC000102908511 555141580 /nfs/dbraw/zinc/14/15/80/555141580.db2.gz KKSQQFHYGWGTEY-XMMPIXPASA-N 2 0 544.622 3.391 50 0 KGAARP CC[NH+](CC)CCn1c(N)c([C@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O ZINC000102908513 555141588 /nfs/dbraw/zinc/14/15/88/555141588.db2.gz KKSQQFHYGWGTEY-DEOSSOPVSA-N 2 0 544.622 3.391 50 0 KGAARP O=C(NCCN1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@H]12 ZINC000104919490 571387542 /nfs/dbraw/zinc/38/75/42/571387542.db2.gz MJNCCEMAUJEBTE-AOYPEHQESA-N 2 0 516.608 3.059 50 0 KGAARP O=C(NCCN1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCc3ccccc3)C[C@H]12 ZINC000104919494 571387599 /nfs/dbraw/zinc/38/75/99/571387599.db2.gz MJNCCEMAUJEBTE-AZGAKELHSA-N 2 0 516.608 3.059 50 0 KGAARP Cc1ccc(S(=O)(=O)N(C[C@@H](O)C[NH2+]C(C)(C)C)c2ccc(OC[C@@H](O)C[NH2+]C(C)(C)C)cc2)cc1 ZINC000216005681 571591551 /nfs/dbraw/zinc/59/15/51/571591551.db2.gz UFGGOWHGRXMHQG-GOTSBHOMSA-N 2 0 521.724 3.067 50 0 KGAARP O=C(NCC[NH+]1CCCC1)[C@@H](C[N@@H+](Cc1ccc2c(c1)OCO2)C[C@H]1CCCO1)Oc1ccccc1F ZINC000247447895 572242230 /nfs/dbraw/zinc/24/22/30/572242230.db2.gz YXBOXFZQKMGSAA-AJTFRIOCSA-N 2 0 513.610 3.195 50 0 KGAARP O=C(NCC[NH+]1CCCC1)[C@H](C[N@@H+](Cc1ccc2c(c1)OCO2)C[C@H]1CCCO1)Oc1ccccc1F ZINC000247447902 572242106 /nfs/dbraw/zinc/24/21/06/572242106.db2.gz YXBOXFZQKMGSAA-AMGIVPHBSA-N 2 0 513.610 3.195 50 0 KGAARP CC(=O)N1C[C@@H]2CCC[N@@H+]3CCC[C@H]([C@H]1CCCC(=O)NCCC[NH+]1CCN(c4ccccc4)CC1)[C@H]23 ZINC000257181820 1059080298 /nfs/dbraw/zinc/08/02/98/1059080298.db2.gz FXSNMEZQEZTKFN-UKRRFPHRSA-N 2 0 509.739 3.207 50 0 KGAARP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](C[NH+]1Cc1cccnc1)[C@@H]23)N1CCN(c2ncccn2)CC1 ZINC000257182972 1059080873 /nfs/dbraw/zinc/08/08/73/1059080873.db2.gz HAOYIYRTQCRSJN-NLFSJDMNSA-N 2 0 503.695 3.066 50 0 KGAARP O=C(NCC1CC[NH+](Cc2ccc(F)cc2)CC1)[C@@H]1CCC[N@H+](Cc2cccnc2)CCC(=O)NCC1 ZINC000257183702 1059547442 /nfs/dbraw/zinc/54/74/42/1059547442.db2.gz SGCZQAPOELIFAO-AREMUKBSSA-N 2 0 509.670 3.358 50 0 KGAARP O=C(NCC1CC[NH+](Cc2ccc(F)cc2)CC1)[C@H]1CCC[N@H+](Cc2cccnc2)CCC(=O)NCC1 ZINC000257183703 1059081489 /nfs/dbraw/zinc/08/14/89/1059081489.db2.gz SGCZQAPOELIFAO-SANMLTNESA-N 2 0 509.670 3.358 50 0 KGAARP O=C(NCC1CC[NH+](Cc2ccc(F)cc2)CC1)[C@@H]1CCC[N@H+](Cc2ccncc2)CCC(=O)NCC1 ZINC000257184355 1059080697 /nfs/dbraw/zinc/08/06/97/1059080697.db2.gz ILXIFIAFSLUTHK-AREMUKBSSA-N 2 0 509.670 3.358 50 0 KGAARP O=C(NCC1CC[NH+](Cc2ccc(F)cc2)CC1)[C@H]1CCC[N@H+](Cc2ccncc2)CCC(=O)NCC1 ZINC000257184356 1059080780 /nfs/dbraw/zinc/08/07/80/1059080780.db2.gz ILXIFIAFSLUTHK-SANMLTNESA-N 2 0 509.670 3.358 50 0 KGAARP C[NH+]1CCC(N2CCN(C(=O)CCC[C@@H]3[C@H]4CCC[N@@H+]5CCC[C@@H](C[NH+]3Cc3cccnc3)[C@@H]45)CC2)CC1 ZINC000257186145 1059082287 /nfs/dbraw/zinc/08/22/87/1059082287.db2.gz KDLCIKWTSHJVQO-RJPUKIMISA-N 3 0 522.782 3.165 50 0 KGAARP C[NH+]1CCC(N2CCN(C(=O)CCC[C@@H]3[C@H]4CCC[N@@H+]5CCC[C@@H](CN3C(=O)c3ccccc3)[C@@H]45)CC2)CC1 ZINC000257194011 1059083122 /nfs/dbraw/zinc/08/31/22/1059083122.db2.gz SIYVLOAJNTVOHJ-RJPUKIMISA-N 2 0 535.777 3.410 50 0 KGAARP