smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC(=O)c1c(C)cc2cc(OC)cc(O[C@H]3O[C@H]([C@H](O)CCC[NH3+])[C@@H](O)[C@H](O)[C@H]3O)c2c1[O-] ZINC000085592545 560065677 /nfs/dbraw/zinc/06/56/77/560065677.db2.gz DHXPEHQIMQYRLI-MKPFARMKSA-N 0 3 493.553 1.131 1 0 biogenic,in-vitro JDAFHN CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1C(=O)OC)[C@@H]32 ZINC000085541629 560071428 /nfs/dbraw/zinc/07/14/28/560071428.db2.gz ITHNZGQTXZZCTI-IHCBHFTGSA-N 0 3 456.539 1.499 1 0 biogenic,in-vitro JDAFHN NCC(=O)N1CCN(c2nc3nc(NCc4ccccc4)c(Cl)nc3c(N3CCCC3)n2)CC1 ZINC000006041259 562936642 /nfs/dbraw/zinc/93/66/42/562936642.db2.gz QHLPGVZGKYWXFU-UHFFFAOYSA-N 0 3 481.992 1.893 1 0 JDAFHN NC(=[NH2+])N1CCC(OCC[C@@H]2CCCCN2C(=O)[C@H](CC(=O)[O-])NCc2ccccc2)CC1 ZINC000013473952 562966537 /nfs/dbraw/zinc/96/65/37/562966537.db2.gz MZNFVQFNMNOEPG-FPOVZHCZSA-N 0 3 459.591 1.765 1 0 JDAFHN O=C(CNS(=O)(=O)C1CCCCC1)N[C@@H](CCNc1ccncc1)C(=O)N1CCCCC1 ZINC000013494032 562970402 /nfs/dbraw/zinc/97/04/02/562970402.db2.gz KMUXFASJKPVMGU-FQEVSTJZSA-N 0 3 465.620 1.633 1 0 JDAFHN O=C(CNS(=O)(=O)C1CCCCC1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1 ZINC000013494033 562970439 /nfs/dbraw/zinc/97/04/39/562970439.db2.gz KMUXFASJKPVMGU-HXUWFJFHSA-N 0 3 465.620 1.633 1 0 in-vivo JDAFHN CN(C)CCc1c2cc(CCN3C(=O)CNC3=O)ccc2[nH]c1C(=O)NCc1ccccc1N ZINC000013557202 562973915 /nfs/dbraw/zinc/97/39/15/562973915.db2.gz OGZUCJUPYNYOIH-UHFFFAOYSA-N 0 3 462.554 1.879 1 0 JDAFHN NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2cc[n+]([O-])cc21 ZINC000013641381 562980198 /nfs/dbraw/zinc/98/01/98/562980198.db2.gz MYRCNSKDECPKDK-JYFHCDHNSA-N 0 3 492.963 1.956 1 0 JDAFHN NS(=O)(=O)c1cc(NCCNC[C@@H](O)COc2cccc3c2SCC(=O)N3)ccc1Cl ZINC000013861213 563002358 /nfs/dbraw/zinc/00/23/58/563002358.db2.gz KKQBSEGENLKPKF-CYBMUJFWSA-N 0 3 487.003 1.473 1 0 JDAFHN O=C(NCCNC[C@@H](O)COc1ccc(CCOCCOCC2CC2)cc1)N1CCC(O)CC1 ZINC000013885568 563004182 /nfs/dbraw/zinc/00/41/82/563004182.db2.gz IWACLEHDBMHXHC-HSZRJFAPSA-N 0 3 479.618 1.168 1 0 JDAFHN N[C@H](C(=O)N1CCC(F)(F)C1)[C@@H]1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1 ZINC000014958988 563008166 /nfs/dbraw/zinc/00/81/66/563008166.db2.gz NDEQMGDLWVTIIR-RISCZKNCSA-N 0 3 457.421 1.791 1 0 JDAFHN Cc1nccn1-c1ccc(OCCNC[C@@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1 ZINC000026022704 563022030 /nfs/dbraw/zinc/02/20/30/563022030.db2.gz NLVFVPIEOROZTP-HXUWFJFHSA-N 0 3 460.556 1.961 1 0 JDAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1[C@H](O)[C@H]2O ZINC000027744224 563051068 /nfs/dbraw/zinc/05/10/68/563051068.db2.gz IBPUDNIYZLPLNM-TZRRMPRUSA-N 0 3 490.604 1.901 1 0 JDAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1[C@H](O)[C@@H]2O ZINC000027744214 563051079 /nfs/dbraw/zinc/05/10/79/563051079.db2.gz IBPUDNIYZLPLNM-SGNDLWITSA-N 0 3 490.604 1.901 1 0 JDAFHN CC(C)(N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC=O ZINC000028222511 563057999 /nfs/dbraw/zinc/05/79/99/563057999.db2.gz UJVDJAPJQWZRFR-GOTSBHOMSA-N 0 3 474.565 1.845 1 0 JDAFHN CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C(C)C)N1CCC1 ZINC000028530387 563068653 /nfs/dbraw/zinc/06/86/53/563068653.db2.gz QYVDGKMGELXWPY-YLFCFFPRSA-N 0 3 455.552 1.316 1 0 JDAFHN CN(C(=O)[C@H]1CCc2cc(S(N)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000028530537 563068800 /nfs/dbraw/zinc/06/88/00/563068800.db2.gz FNETXDSKTUEDMJ-CZTZKLFOSA-N 0 3 459.568 1.294 1 0 JDAFHN CNS(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2 ZINC000028530735 563068907 /nfs/dbraw/zinc/06/89/07/563068907.db2.gz BCTLSZQHWJZWPH-CZTZKLFOSA-N 0 3 459.568 1.165 1 0 JDAFHN COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(C)CC3)ccc2c1=O ZINC000028641529 563072640 /nfs/dbraw/zinc/07/26/40/563072640.db2.gz KSDTZCWGQABBMQ-UHFFFAOYSA-N 0 3 465.554 1.114 1 0 JDAFHN CN1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2ccccc2Cl)c3=O)CC1 ZINC000028642265 563072821 /nfs/dbraw/zinc/07/28/21/563072821.db2.gz SMBGIIQUZARGBG-UHFFFAOYSA-N 0 3 469.973 1.759 1 0 JDAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCc1ccccc1 ZINC000029050170 563092845 /nfs/dbraw/zinc/09/28/45/563092845.db2.gz JRCDISKIVNLMBW-OAQYLSRUSA-N 0 3 479.585 1.881 1 0 JDAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)NCC(F)(F)F ZINC000029050350 563092974 /nfs/dbraw/zinc/09/29/74/563092974.db2.gz WYCWAJRDKXVBKT-OAHLLOKOSA-N 0 3 471.484 1.243 1 0 JDAFHN CNC(=O)Nc1ccc(C(=O)NC[C@@H](C)NC[C@@H](O)COc2cccc3c2OCCO3)cc1 ZINC000029214235 563098710 /nfs/dbraw/zinc/09/87/10/563098710.db2.gz KNAXONAKIAUODB-CRAIPNDOSA-N 0 3 458.515 1.357 1 0 JDAFHN CC1(C)NC(=N)NC(=N)N1c1ccc(CCc2cccc(N3C(=N)NC(=N)NC3(C)C)c2)cc1 ZINC000029468378 563104316 /nfs/dbraw/zinc/10/43/16/563104316.db2.gz DICQSZROZDQJAW-UHFFFAOYSA-N 0 3 460.590 1.843 1 0 JDAFHN NCCNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21 ZINC000032086789 563109489 /nfs/dbraw/zinc/10/94/89/563109489.db2.gz XNUGCUDSMXLAND-UHFFFAOYSA-N 0 3 465.485 1.163 1 0 JDAFHN COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](O)C3)c2n1 ZINC000034111149 563112182 /nfs/dbraw/zinc/11/21/82/563112182.db2.gz ZVNXZBKZPNNNOA-AZUAARDMSA-N 0 3 469.517 1.711 1 0 JDAFHN COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2 ZINC000034846054 563116795 /nfs/dbraw/zinc/11/67/95/563116795.db2.gz SQZVBNXYWIJRNF-UHFFFAOYSA-N 0 3 454.527 1.841 1 0 JDAFHN C[C@@H](O)c1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 ZINC000034843635 563116801 /nfs/dbraw/zinc/11/68/01/563116801.db2.gz ZFJXFNJHYVVZQG-MRXNPFEDSA-N 0 3 481.553 1.445 1 0 JDAFHN O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(F)cc54)CC3)nc2N1 ZINC000034846058 563116862 /nfs/dbraw/zinc/11/68/62/563116862.db2.gz YENDMGDQIBLVIY-UHFFFAOYSA-N 0 3 455.490 1.531 1 0 JDAFHN CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)N2CC(N)C2)CC1 ZINC000036143422 563122711 /nfs/dbraw/zinc/12/27/11/563122711.db2.gz JUGUPJDSDFGYPE-UHFFFAOYSA-N 0 3 491.441 1.715 1 0 JDAFHN CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NC[C@@H](C(N)=O)N3)[C@@H]2SC1 ZINC000040465936 563144169 /nfs/dbraw/zinc/14/41/69/563144169.db2.gz IZALNCRKQPVXHH-IXFSTUDKSA-N 0 3 491.573 1.280 1 0 JDAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4c(c3)CCO4)[C@H]21)C(C)(C)C ZINC000040873679 563151757 /nfs/dbraw/zinc/15/17/57/563151757.db2.gz OCEFHCBADSSFNI-PNIWUYDQSA-N 0 3 470.614 1.870 1 0 JDAFHN N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1cc(F)c(F)cc1F ZINC000040895077 563153793 /nfs/dbraw/zinc/15/37/93/563153793.db2.gz VCYLLLBFIQKZDE-KZULUSFZSA-N 0 3 483.472 1.237 1 0 JDAFHN CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1ccccc1F ZINC000043119540 563167271 /nfs/dbraw/zinc/16/72/71/563167271.db2.gz LEWXABZAAARZNR-MSOLQXFVSA-N 0 3 461.559 1.910 1 0 JDAFHN COc1ccc2nccc(N3CCN(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045196361 563177923 /nfs/dbraw/zinc/17/79/23/563177923.db2.gz KLXUDYAUVKUYEC-UHFFFAOYSA-N 0 3 465.583 1.989 1 0 JDAFHN CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N[C@]3(CCCN(Cc4cccn4C)C3=O)[C@H]2C1=O ZINC000061921202 563210965 /nfs/dbraw/zinc/21/09/65/563210965.db2.gz SOAIQFLDMZHQLZ-QTDDQOEGSA-N 0 3 450.539 1.861 3 0 JDAFHN NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@]1(O)c2ccccc2-c2c[n+]([O-])ccc21 ZINC000013641394 562980238 /nfs/dbraw/zinc/98/02/38/562980238.db2.gz GVACNUIKZUGUGU-OZXSUGGESA-N 0 3 492.963 1.956 1 0 JDAFHN CCc1c2c(nc3cnc(C(=O)NCCN(C)C)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000013740840 562986967 /nfs/dbraw/zinc/98/69/67/562986967.db2.gz OBNWVUOXMBHEHN-SANMLTNESA-N 0 3 491.548 1.328 1 0 JDAFHN NS(=O)(=O)c1cc(NCCNC[C@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl ZINC000013861216 563002392 /nfs/dbraw/zinc/00/23/92/563002392.db2.gz ZKQKHLMBOILRNV-AWEZNQCLSA-N 0 3 468.963 1.314 1 0 JDAFHN NS(=O)(=O)c1cc(NCCNC[C@@H](O)COc2cccc3c2CCC(=O)N3)ccc1Cl ZINC000013861215 563002410 /nfs/dbraw/zinc/00/24/10/563002410.db2.gz ZKQKHLMBOILRNV-CQSZACIVSA-N 0 3 468.963 1.314 1 0 JDAFHN CN(C(=O)Cc1ccc(CCNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000013981149 563005186 /nfs/dbraw/zinc/00/51/86/563005186.db2.gz KTAVXLZYDREVGZ-XZOQPEGZSA-N 0 3 459.612 1.587 1 0 JDAFHN CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CC[C@H]2CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1 ZINC000014960592 563008391 /nfs/dbraw/zinc/00/83/91/563008391.db2.gz BUMFQYLWEXXRJQ-YOVMJHJTSA-N 0 3 496.718 1.731 1 0 JDAFHN CNC(=O)CNC(=O)COc1ccccc1CNC[C@H](O)c1cc(Br)cs1 ZINC000014966954 563009387 /nfs/dbraw/zinc/00/93/87/563009387.db2.gz VZSNYQDFEGWGQP-AWEZNQCLSA-N 0 3 456.362 1.575 1 0 JDAFHN CCN1CCC[C@H]1CNC(=O)c1c(I)c(S(N)(=O)=O)ccc1OC ZINC000026376795 563026248 /nfs/dbraw/zinc/02/62/48/563026248.db2.gz HCKMONAVUWHQOT-JTQLQIEISA-N 0 3 467.329 1.161 1 0 in-vivo JDAFHN COC(=O)N1c2c(cccc2OC)[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43 ZINC000026663085 563032823 /nfs/dbraw/zinc/03/28/23/563032823.db2.gz HFFFKDJIGLVQMK-BAQUWZKJSA-N 0 3 458.511 1.185 1 0 JDAFHN NCC(=O)N1CCN[C@@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1 ZINC000027421364 563043759 /nfs/dbraw/zinc/04/37/59/563043759.db2.gz YRBDMYKWBZAJFU-DHIUTWEWSA-N 0 3 474.565 1.050 1 0 JDAFHN NCC(=O)N1CCN[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1 ZINC000027421371 563043767 /nfs/dbraw/zinc/04/37/67/563043767.db2.gz YRBDMYKWBZAJFU-PKTZIBPZSA-N 0 3 474.565 1.050 1 0 JDAFHN CC(=O)Nc1ccc(OC[C@H](O)CN2CCC(NC(=O)NC(=O)c3ccccc3)CC2)cc1 ZINC000027984718 563053742 /nfs/dbraw/zinc/05/37/42/563053742.db2.gz JDDXUXMRYCNLIC-OAQYLSRUSA-N 0 3 454.527 1.989 1 0 JDAFHN COc1ccc(C(=O)NC(=O)NC2CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000027992671 563054007 /nfs/dbraw/zinc/05/40/07/563054007.db2.gz DOCJPVZEDQUELB-DENIHFKCSA-N 0 3 455.511 1.800 1 0 JDAFHN COc1cccc(-n2c(=O)[nH]c3cc(C(=O)NCCCN4CCN(C)CC4)ccc3c2=O)c1 ZINC000028640985 563072273 /nfs/dbraw/zinc/07/22/73/563072273.db2.gz JZEONRFMLKGMBW-UHFFFAOYSA-N 0 3 451.527 1.055 1 0 JDAFHN CN1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2ccccc2F)c3=O)CC1 ZINC000028641172 563072416 /nfs/dbraw/zinc/07/24/16/563072416.db2.gz ZPEJXWBLJUDJQF-UHFFFAOYSA-N 0 3 453.518 1.245 1 0 JDAFHN O=C(CNS(=O)(=O)c1ccccc1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1 ZINC000028755832 563077677 /nfs/dbraw/zinc/07/76/77/563077677.db2.gz XCGQZVNCVNGBEC-HXUWFJFHSA-N 0 3 459.572 1.359 1 0 JDAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1cccc(NS(C)(=O)=O)c1 ZINC000028825010 563082106 /nfs/dbraw/zinc/08/21/06/563082106.db2.gz CCQIXGIFWSMQEC-LJQANCHMSA-N 0 3 487.586 1.204 1 0 JDAFHN C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@H](C)[C@H](O)c1ccccc1 ZINC000029039823 563091300 /nfs/dbraw/zinc/09/13/00/563091300.db2.gz BVVNIEMHJMWNCD-RFZJPIJTSA-N 0 3 453.547 1.802 1 0 JDAFHN C[C@@H](NC(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H](O)CN(C)[C@@H](C)[C@H](O)c1ccccc1 ZINC000029039831 563091305 /nfs/dbraw/zinc/09/13/05/563091305.db2.gz BVVNIEMHJMWNCD-ALGWMNEGSA-N 0 3 453.547 1.802 1 0 JDAFHN CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(C)(C)NC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000029416909 563103745 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