smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3O)[C@]13[C@@H]4C[C@H]2[C@H]1[N@H+](CC)C[C@]4(C)CC[C@@H]3OC ZINC000095911409 291219358 /nfs/dbraw/zinc/21/93/58/291219358.db2.gz JGYRCOIPRDVLMU-YNLINXDKSA-N 1 0 419.606 2.949 1 0 biogenic,in-vitro HFAFRO CNC(=O)n1c(=O)oc(CC[NH+]2CCN(c3ccccc3)CC2)c1-c1ccc(F)cc1 ZINC000026296630 132227419 /nfs/dbraw/zinc/22/74/19/132227419.db2.gz QQJUJSXIRAXTGT-UHFFFAOYSA-N 1 0 424.476 2.800 1 0 HFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccn3nccc3c2)CC1 ZINC000013491629 581096119 /nfs/dbraw/zinc/09/61/19/581096119.db2.gz CNARPAZVQVCVGJ-UHFFFAOYSA-N 1 0 407.518 2.675 1 0 HFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc3nonc3c2)CC1 ZINC000013679119 581096190 /nfs/dbraw/zinc/09/61/90/581096190.db2.gz XRZGFBAAWMVHMU-UHFFFAOYSA-N 1 0 409.490 2.564 1 0 HFAFRO CCOCCn1nc(CC)c2nc(N(C)[C@H]3CC[NH2+]C3)nc(Nc3cc(C)ccn3)c21 ZINC000049112675 581098259 /nfs/dbraw/zinc/09/82/59/581098259.db2.gz FDZWPMLGNKIMOL-INIZCTEOSA-N 1 0 424.553 2.670 1 0 HFAFRO CCOCCn1nc(CC)c2nc(N3CCC[NH2+]CC3)nc(Nc3cc(C)ccn3)c21 ZINC000038253793 581098289 /nfs/dbraw/zinc/09/82/89/581098289.db2.gz QRQOUVMRMMPLKS-UHFFFAOYSA-N 1 0 424.553 2.672 1 0 HFAFRO NC(=[NH2+])c1ccc(NC(=O)NCC(=O)NC(c2ccccc2)c2ccccc2)cc1 ZINC000013489404 581101091 /nfs/dbraw/zinc/10/10/91/581101091.db2.gz RRMBASFKPHAUAN-UHFFFAOYSA-N 1 0 401.470 2.998 1 0 HFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cccc3ccnn32)CC1 ZINC000013491631 581096117 /nfs/dbraw/zinc/09/61/17/581096117.db2.gz XVKBKIBQGMWRDG-UHFFFAOYSA-N 1 0 407.518 2.675 1 0 HFAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2C[NH2+][C@@H]1CC[C@H](O)C12CCCC2 ZINC000085547742 291226658 /nfs/dbraw/zinc/22/66/58/291226658.db2.gz UANGJHFULMNWGH-RPMKWFSPSA-N 1 0 422.569 2.833 1 0 biogenic,in-vitro HFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cnn3ccccc23)CC1 ZINC000013491626 581096106 /nfs/dbraw/zinc/09/61/06/581096106.db2.gz MPDFDNDIHGRXBJ-UHFFFAOYSA-N 1 0 407.518 2.675 1 0 HFAFRO Cc1noc2ncnc(N3CCC[C@@H](C(=O)NCCC[N@@H+](C)Cc4ccccc4)C3)c12 ZINC000007004645 132322077 /nfs/dbraw/zinc/32/20/77/132322077.db2.gz JZTXSWSZMLFDPT-LJQANCHMSA-N 1 0 422.533 2.781 1 0 HFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cccn3nccc23)CC1 ZINC000013491628 581096139 /nfs/dbraw/zinc/09/61/39/581096139.db2.gz CXWMHNWEROVFMB-UHFFFAOYSA-N 1 0 407.518 2.675 1 0 HFAFRO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(C[C@H]3NC(=O)NC3=O)c2)CC1 ZINC000003807749 132268823 /nfs/dbraw/zinc/26/88/23/132268823.db2.gz QCGLPBJBMLGTBV-HXUWFJFHSA-N 1 0 422.529 2.547 1 0 HFAFRO Cc1noc2ncnc(N3CCC[C@@H](C(=O)N4CCC([NH+]5CCCCC5)CC4)C3)c12 ZINC000020945288 132471736 /nfs/dbraw/zinc/47/17/36/132471736.db2.gz IXAHYQODNJYNLN-QGZVFWFLSA-N 1 0 412.538 2.620 1 0 HFAFRO COC(=O)C1=C2Nc3cc(OC)ccc3[C@@]23CC[N@@H+]2CC=C[C@@]([C@H](C)OC(C)=O)(C1)[C@H]23 ZINC000238777524 569053852 /nfs/dbraw/zinc/05/38/52/569053852.db2.gz KOBBJYSJVBQNKE-PFPQXOPDSA-N 1 0 424.497 2.771 1 0 HFAFRO CC1(C)O[C@@]2([C@H]3C[C@@H](CO)C[C@H](Cc4ccc(N)nc4)C3)CC[C@@H]1[C@]([NH3+])(CCO)C2 ZINC000085543182 291217689 /nfs/dbraw/zinc/21/76/89/291217689.db2.gz OCGMXCUROZSVPM-VPGZLLHJSA-N 1 0 417.594 2.659 1 0 biogenic,in-vitro HFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc3ccnn3c2)CC1 ZINC000013491630 581096162 /nfs/dbraw/zinc/09/61/62/581096162.db2.gz YZQXLVIDXVUDPY-UHFFFAOYSA-N 1 0 407.518 2.675 1 0 HFAFRO CC(C)c1ccccc1OC[C@@H](O)C[NH+]1CCC(CN2C(=O)CCCC2=O)CC1 ZINC000049035358 581091908 /nfs/dbraw/zinc/09/19/08/581091908.db2.gz GTKJMMNKVVZZMQ-IBGZPJMESA-N 1 0 402.535 2.801 1 0 HFAFRO c1nnnn1-c1ccccc1Cc1nc2c(ccnc2NCC[C@@H]2CCCC[NH2+]2)o1 ZINC000028526015 581092506 /nfs/dbraw/zinc/09/25/06/581092506.db2.gz NEEBGCAKJPDPFV-INIZCTEOSA-N 1 0 404.478 2.733 1 0 HFAFRO CCOC(=O)C(C)(C)c1ccc2c(c1)nc(Cc1ccc(C(N)=[NH2+])cc1)c(=O)n2C ZINC000012355062 581095611 /nfs/dbraw/zinc/09/56/11/581095611.db2.gz JTKVGEHPFAGSHN-UHFFFAOYSA-N 1 0 406.486 2.649 1 0 HFAFRO CC(=O)O[C@H](CCc1ccc(O)c(OC2CC[NH2+]CC2)c1)C[C@@H](O)CCC[C@H](C)O ZINC000085628402 291216092 /nfs/dbraw/zinc/21/60/92/291216092.db2.gz UVABTQPHQCPDLH-NBHGPNQESA-N 1 0 423.550 2.689 1 0 biogenic,in-vitro HFAFRO C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)C1CCC(N(C)C(=O)c2cccc(F)c2)CC1 ZINC000014963964 581095161 /nfs/dbraw/zinc/09/51/61/581095161.db2.gz IWHCXFRFGBWWJN-KWAIJXEHSA-N 1 0 407.505 2.990 1 0 HFAFRO O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@H+]1CCCC[C@@H]1CCO ZINC000013644892 581099515 /nfs/dbraw/zinc/09/95/15/581099515.db2.gz ATXXEVMPCXMMTG-GOSISDBHSA-N 1 0 410.522 2.880 1 0 HFAFRO O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@H+]1CCCC[C@H]1CCO ZINC000013644889 581099545 /nfs/dbraw/zinc/09/95/45/581099545.db2.gz ATXXEVMPCXMMTG-SFHVURJKSA-N 1 0 410.522 2.880 1 0 HFAFRO CNCC[NH2+][C@H]1[C@@H]2CCC[C@]23C[C@]24C[C@H]1C=C[C@@]23[C@H](O)C[C@]1(C)CCC[C@@]4(O)C1 ZINC000085547452 291220834 /nfs/dbraw/zinc/22/08/34/291220834.db2.gz PXJDZVSXEYQEIE-BFKSZZARSA-N 1 0 400.607 2.993 1 0 biogenic,in-vitro HFAFRO O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC[NH+](CC2CC2)CC1 ZINC000040833927 581101231 /nfs/dbraw/zinc/10/12/31/581101231.db2.gz BEBQBKNPFJZANL-UHFFFAOYSA-N 1 0 420.488 2.821 1 0 HFAFRO COC1=C(C)C(=O)O/C1=C1/O[C@@H]2CCC[N@@H+]3[C@H]([C@H]4C[C@H](C)C(=O)O4)CC[C@H]3[C@H]2[C@@H]1C ZINC000085531674 291221634 /nfs/dbraw/zinc/22/16/34/291221634.db2.gz JDGNFRYDHRYXNL-XZGOTYPPSA-N 1 0 417.502 2.905 1 0 biogenic,in-vitro HFAFRO CC[C@H]1Oc2ccccc2N(CC(=O)NCCC[N@@H+]2CCc3ccccc3C2)C1=O ZINC000002934264 132260153 /nfs/dbraw/zinc/26/01/53/132260153.db2.gz XVMWKHOPVIATLF-OAQYLSRUSA-N 1 0 407.514 2.755 1 0 HFAFRO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(CN3CC(=O)NC3=O)c2)CC1 ZINC000000837582 519784589 /nfs/dbraw/zinc/78/45/89/519784589.db2.gz DUDDEXRMBWFLLN-UHFFFAOYSA-N 1 0 422.529 2.848 1 0 HFAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2c[nH]cn2)cc1 ZINC000013443078 581100623 /nfs/dbraw/zinc/10/06/23/581100623.db2.gz ZUQNNGDCZDYLMV-AUUYWEPGSA-N 1 0 419.485 2.511 1 0 HFAFRO Cc1ncc2c(cccc2N2CC[NH+](CCc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000003959327 132269524 /nfs/dbraw/zinc/26/95/24/132269524.db2.gz MFXBZHUMNFXYOS-UHFFFAOYSA-N 1 0 403.486 2.634 1 0 HFAFRO C[C@@H]1c2nc(C(F)(F)F)nn2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000013982511 581095163 /nfs/dbraw/zinc/09/51/63/581095163.db2.gz FDEXEPZGMKFCTG-PSASIEDQSA-N 1 0 421.345 2.578 1 0 in-vivo HFAFRO O=c1c(-c2cccs2)nc2cnc(N3CC[NH2+]CC3)nc2n1CCc1ccccc1 ZINC000004238658 132273371 /nfs/dbraw/zinc/27/33/71/132273371.db2.gz NKAHGXMHSIEYNA-UHFFFAOYSA-N 1 0 418.526 2.567 1 0 HFAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2ncc[nH]2)cc1 ZINC000012355184 581096603 /nfs/dbraw/zinc/09/66/03/581096603.db2.gz DUWBZGDVHHHCQM-AUUYWEPGSA-N 1 0 419.485 2.511 1 0 HFAFRO Cc1cc(N2CC[NH2+]CC2)c2c(c1)N(S(=O)(=O)c1ccccc1Cl)CCO2 ZINC000003819420 132268831 /nfs/dbraw/zinc/26/88/31/132268831.db2.gz AQNHXFSXXLNAMI-UHFFFAOYSA-N 1 0 407.923 2.646 1 0 HFAFRO Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@H]5CCCC[C@H]5[NH3+])c4)cnn3c2)cn1 ZINC000144594645 338266919 /nfs/dbraw/zinc/26/69/19/338266919.db2.gz LYADGAGFYYXXIO-MSOLQXFVSA-N 1 0 421.530 2.858 1 0 in-vitro HFAFRO CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)CNC(=[NH2+])NC ZINC000085628408 291219793 /nfs/dbraw/zinc/21/97/93/291219793.db2.gz JKSZXOVMARBQHI-NZSAHSFTSA-N 1 0 423.554 2.566 1 0 biogenic,in-vitro HFAFRO OCCn1cnc2c1ncnc2N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000031545075 132227809 /nfs/dbraw/zinc/22/78/09/132227809.db2.gz RINBFNBBNFPEBN-UHFFFAOYSA-N 1 0 414.513 2.730 1 0 HFAFRO C=C1C=C(C(=O)OCC)Oc2cc3c(c(OC)c21)C[C@@H]([C@](C)(O)C1CC[NH2+]CC1)O3 ZINC000085595070 291214937 /nfs/dbraw/zinc/21/49/37/291214937.db2.gz UFLAFJMUIQOVFQ-WMZHIEFXSA-N 1 0 415.486 2.602 1 0 biogenic,in-vitro HFAFRO [NH3+][C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F ZINC000028707370 132493732 /nfs/dbraw/zinc/49/37/32/132493732.db2.gz QYNMWKLBDNSYLS-OQPBUACISA-N 1 0 416.329 2.882 1 0 HFAFRO c1nnnn1-c1ccccc1Cc1nc2c(ccnc2NCC[C@H]2CCCC[NH2+]2)o1 ZINC000028526016 581092628 /nfs/dbraw/zinc/09/26/28/581092628.db2.gz NEEBGCAKJPDPFV-MRXNPFEDSA-N 1 0 404.478 2.733 1 0 HFAFRO CC(C)[NH+]1CCN(CCN2CCN(c3cccc(OC(F)(F)F)c3)C2=O)CC1 ZINC000043010255 581094272 /nfs/dbraw/zinc/09/42/72/581094272.db2.gz GNQOCBGVODGUEX-UHFFFAOYSA-N 1 0 400.445 2.853 1 0 HFAFRO O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CC[NH2+]CC3)nc2n1-c1ccccc1 ZINC000004238688 132273328 /nfs/dbraw/zinc/27/33/28/132273328.db2.gz OWRGXZDIORYMBE-UHFFFAOYSA-N 1 0 418.888 2.906 1 0 HFAFRO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(CN3C(=O)CNC3=O)c2)CC1 ZINC000000837580 519784532 /nfs/dbraw/zinc/78/45/32/519784532.db2.gz NMUHNFGAJWPHNN-UHFFFAOYSA-N 1 0 422.529 2.848 1 0 HFAFRO COC(=O)C1=CO[C@@H](C)[C@@H]2C[n+]3ccc4c5cc(OC)c(OC)cc5[nH]c4c3C[C@H]12 ZINC000014417378 560221279 /nfs/dbraw/zinc/22/12/79/560221279.db2.gz TWZUULCDVYYPNU-NOLJZWGESA-O 1 0 409.462 2.890 1 0 in-vitro HFAFRO CCOCCn1nc(CC)c2nc(N(C)[C@@H]3CC[NH2+]C3)nc(Nc3cc(C)ccn3)c21 ZINC000049112674 581098243 /nfs/dbraw/zinc/09/82/43/581098243.db2.gz FDZWPMLGNKIMOL-MRXNPFEDSA-N 1 0 424.553 2.670 1 0 HFAFRO Cc1nc2nc(C(=O)N3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000034661498 581091398 /nfs/dbraw/zinc/09/13/98/581091398.db2.gz MNRQGIJBOGTUFQ-UHFFFAOYSA-N 1 0 420.300 2.943 1 0 in-vitro HFAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000013679116 581096160 /nfs/dbraw/zinc/09/61/60/581096160.db2.gz UBPODDPFCZVNDC-UHFFFAOYSA-N 1 0 411.502 2.756 1 0 HFAFRO O=C(CCN1CCC([NH+]2CCCC2)CC1)N1CCc2c3ccccc3c(=O)[nH]c2C1 ZINC000013536362 581101357 /nfs/dbraw/zinc/10/13/57/581101357.db2.gz UBHBDORRUFBWGK-UHFFFAOYSA-N 1 0 408.546 2.775 1 0 HFAFRO O=c1c(-c2ccc(F)cc2)nc2cnc(N3CC[NH2+]CC3)nc2n1Cc1cccs1 ZINC000004238923 132273566 /nfs/dbraw/zinc/27/35/66/132273566.db2.gz LKJOGGRYFPTRHH-UHFFFAOYSA-N 1 0 422.489 2.512 1 0 HFAFRO Cc1noc2ncnc(N3CCC[C@H](C(=O)NCCC[N@@H+](C)Cc4ccccc4)C3)c12 ZINC000007004636 132322088 /nfs/dbraw/zinc/32/20/88/132322088.db2.gz JZTXSWSZMLFDPT-IBGZPJMESA-N 1 0 422.533 2.781 1 0 HFAFRO C[NH2+]COc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)cc1OC ZINC000085626735 291220802 /nfs/dbraw/zinc/22/08/02/291220802.db2.gz KDIXRGPYKJGXOR-LJQANCHMSA-N 1 0 417.502 2.851 1 0 biogenic,in-vitro HFAFRO CC[C@@H]1Oc2ccccc2N(CC(=O)NCCC[N@@H+]2CCc3ccccc3C2)C1=O ZINC000002934263 132260210 /nfs/dbraw/zinc/26/02/10/132260210.db2.gz XVMWKHOPVIATLF-NRFANRHFSA-N 1 0 407.514 2.755 1 0 HFAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(I)cc(OC)c1OC ZINC000006385011 560205607 /nfs/dbraw/zinc/20/56/07/560205607.db2.gz APNNSBJHVTUORL-GFCCVEGCSA-N 1 0 418.275 2.523 1 0 in-vitro HFAFRO O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CC[NH2+]CC3)nc2n1-c1ccccc1 ZINC000004238678 132273359 /nfs/dbraw/zinc/27/33/59/132273359.db2.gz XUWAPSCWGPBPHR-UHFFFAOYSA-N 1 0 420.423 2.531 1 0 HFAFRO Cc1nc2c(nc(-c3ccccc3)n2CC2CC[NH+](C)CC2)c(N2CCOCC2)n1 ZINC000007991852 132326881 /nfs/dbraw/zinc/32/68/81/132326881.db2.gz NDJSOKSQLCTUIJ-UHFFFAOYSA-N 1 0 406.534 2.980 1 0 HFAFRO CN(CCc1ccccn1)[C@@H]1CC[N@@H+](C2CCN(c3ccc(F)cc3)CC2)C[C@H]1O ZINC000011821695 132351150 /nfs/dbraw/zinc/35/11/50/132351150.db2.gz GNDZJMCTOLJAEK-DNQXCXABSA-N 1 0 412.553 2.799 1 0 HFAFRO O=C1c2ccccc2S(=O)(=O)N1CCCC[NH2+]C[C@@H]1CCc2ccccc2O1 ZINC000001552488 560182166 /nfs/dbraw/zinc/18/21/66/560182166.db2.gz YGYBFMRFXNDIPO-KRWDZBQOSA-N 1 0 400.500 2.595 1 0 in-vitro HFAFRO NC(=[NH2+])c1ccc2c(c1)c(CCO)cn2CC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000028090280 581097250 /nfs/dbraw/zinc/09/72/50/581097250.db2.gz IJFCVLCZTTXIDS-UHFFFAOYSA-N 1 0 418.541 2.941 1 0 HFAFRO COc1cc(CC[C@H](C[C@@H](O)CCCCC[NH2+]C[C@H](C)O)OC(C)=O)ccc1O ZINC000085628516 291223238 /nfs/dbraw/zinc/22/32/38/291223238.db2.gz JMROYKIYSOSHIO-FFZOFVMBSA-N 1 0 411.539 2.547 1 0 biogenic,in-vitro HFAFRO CC(C)c1ccccc1OC[C@H](O)C[NH+]1CCC(CN2C(=O)CCCC2=O)CC1 ZINC000049035356 581091847 /nfs/dbraw/zinc/09/18/47/581091847.db2.gz GTKJMMNKVVZZMQ-LJQANCHMSA-N 1 0 402.535 2.801 1 0 HFAFRO