smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccc(C(N)=O)cc21 ZINC000026842408 563037535 /nfs/dbraw/zinc/03/75/35/563037535.db2.gz VMUWBRPSKWLVGH-UHFFFAOYSA-N 0 3 436.493 4.395 1 10 IICFHN Cc1ccc2c(cccc2N2CCN(CCc3c(C)ccc4c3ccc(=O)n4C)[C@@H](C)C2)n1 ZINC000064573276 563156432 /nfs/dbraw/zinc/15/64/32/563156432.db2.gz UUWQIBYZFVEIMA-NRFANRHFSA-N 0 3 440.591 4.457 1 10 IICFHN Cc1nnc2n1-c1ccc(N3CCNCC3)cc1Cc1cc(-c3ccc(Cl)cc3)oc1-2 ZINC000073240412 563171287 /nfs/dbraw/zinc/17/12/87/563171287.db2.gz FHTHRPFHYIVJLA-UHFFFAOYSA-N 0 3 431.927 4.470 1 10 IICFHN COc1ccc2c(c1)CC[C@@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21 ZINC000013643287 562998499 /nfs/dbraw/zinc/99/84/99/562998499.db2.gz UIDZLCOJXTUNII-RUZDIDTESA-N 0 3 443.591 4.495 1 10 IICFHN CC(=O)N(C)CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026847585 563037701 /nfs/dbraw/zinc/03/77/01/563037701.db2.gz PFVUSUOWGJLXLN-UHFFFAOYSA-N 0 3 448.548 4.352 1 10 IICFHN COc1ccc(N2CCN(c3nc(-c4cc(C(=N)N)sc4SC)cs3)CC2)cc1 ZINC000028003320 563049399 /nfs/dbraw/zinc/04/93/99/563049399.db2.gz ZBELKJWVARBDCT-UHFFFAOYSA-N 0 3 445.639 4.213 1 10 IICFHN CN(C)C(=O)CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026847578 563037717 /nfs/dbraw/zinc/03/77/17/563037717.db2.gz JZQUOTUNONYSOX-UHFFFAOYSA-N 0 3 448.548 4.352 1 10 IICFHN CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)c(N2CCOCC2)c1 ZINC000027204210 563040718 /nfs/dbraw/zinc/04/07/18/563040718.db2.gz ZGUVRRSERJHWLO-UHFFFAOYSA-N 0 3 448.548 4.340 1 10 IICFHN Cc1ccc2c(cccc2N2CCN(CCc3c(C)ccc4c3ccc(=O)n4C)[C@H](C)C2)n1 ZINC000064560061 563156170 /nfs/dbraw/zinc/15/61/70/563156170.db2.gz UUWQIBYZFVEIMA-OAQYLSRUSA-N 0 3 440.591 4.457 1 10 IICFHN CS(=O)(=O)N1CCN(c2ccc(Nc3c4ccccc4nc4ccccc43)cc2)CC1 ZINC000026842816 563037523 /nfs/dbraw/zinc/03/75/23/563037523.db2.gz CNJKGKJHCRPANB-UHFFFAOYSA-N 0 3 432.549 4.213 1 10 IICFHN Cc1ccc2c(cc(F)cc2N2CCN(CCc3cccc4c3ccc(=O)n4C)[C@@H](C)C2)n1 ZINC000064573298 563156422 /nfs/dbraw/zinc/15/64/22/563156422.db2.gz UFYNVMLPCYILNZ-IBGZPJMESA-N 0 3 444.554 4.287 1 10 IICFHN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NCC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000026158069 563029145 /nfs/dbraw/zinc/02/91/45/563029145.db2.gz GZNKGESPXLKYIV-XMMPIXPASA-N 0 3 442.003 4.224 1 10 IICFHN COc1cccc(-n2c(SC)nnc2C2CC[NH+](Cc3cccc(OC)c3[O-])CC2)c1 ZINC000012079392 562980704 /nfs/dbraw/zinc/98/07/04/562980704.db2.gz VRWUZFUFGOGSRW-UHFFFAOYSA-N 0 3 440.569 4.092 1 10 IICFHN COc1cccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1O ZINC000012584424 562982759 /nfs/dbraw/zinc/98/27/59/562982759.db2.gz YRPXYONMHMSWGC-UHFFFAOYSA-N 0 3 448.567 4.396 3 10 IICFHN COc1cccc(C[NH+]2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)c1[O-] ZINC000012584424 562982762 /nfs/dbraw/zinc/98/27/62/562982762.db2.gz YRPXYONMHMSWGC-UHFFFAOYSA-N 0 3 448.567 4.396 3 10 IICFHN COc1cc(N(C(C)=O)S(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc21 ZINC000026852181 563037834 /nfs/dbraw/zinc/03/78/34/563037834.db2.gz DUIUCLKCVDGSMR-UHFFFAOYSA-N 0 3 435.505 4.453 1 10 IICFHN O=C(/C=C/c1ccc(O)c(O)c1)NCCNc1c2ccc(Cl)cc2nc2c1CCCC2 ZINC000095572977 563184959 /nfs/dbraw/zinc/18/49/59/563184959.db2.gz LSWZCBBLZDXUAT-UXBLZVDNSA-N 0 3 437.927 4.420 1 10 IICFHN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NCC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000026158061 563029201 /nfs/dbraw/zinc/02/92/01/563029201.db2.gz GZNKGESPXLKYIV-DEOSSOPVSA-N 0 3 442.003 4.224 1 10 IICFHN COc1ccc(-n2cnc3cc(NCc4ccc(CN5CCN(C)CC5)cc4)ccc32)cc1 ZINC000095582533 563187992 /nfs/dbraw/zinc/18/79/92/563187992.db2.gz DZWCFPPLSDCFPY-UHFFFAOYSA-N 0 3 441.579 4.394 1 10 IICFHN COCCOc1ccc(N2CCN(CCCCc3c[nH]c4ccc(OC)cc34)CC2)cc1 ZINC000013582386 562994683 /nfs/dbraw/zinc/99/46/83/562994683.db2.gz IOGBAZGWYGPULK-UHFFFAOYSA-N 0 3 437.584 4.347 1 10 IICFHN CC(=O)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026940864 563038000 /nfs/dbraw/zinc/03/80/00/563038000.db2.gz YGYKWVXHIHQHGT-UHFFFAOYSA-N 0 3 448.548 4.400 1 10 IICFHN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)c(O)ccc2[C@H]1CN1CCCC1 ZINC000026816779 563036677 /nfs/dbraw/zinc/03/66/77/563036677.db2.gz RTZDYSUUDJFBTF-LJQANCHMSA-N 0 3 435.351 4.169 1 10 IICFHN COc1cc2nc3c(cc2c(CN2CCN(C)CC2)c1O)CSc1cc(F)ccc1-3 ZINC000043076770 563118313 /nfs/dbraw/zinc/11/83/13/563118313.db2.gz QPGBPZZEMJEKJP-UHFFFAOYSA-N 0 3 425.529 4.108 1 10 IICFHN COc1ccc(CNC[C@@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1 ZINC000040847304 563107598 /nfs/dbraw/zinc/10/75/98/563107598.db2.gz XRQGLMKDHXEOLH-XMMPIXPASA-N 0 3 432.564 4.178 1 10 IICFHN CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccc(OC)cc3)CC2)o1 ZINC000053226460 563141298 /nfs/dbraw/zinc/14/12/98/563141298.db2.gz RBLNWJMOLVPPAV-UHFFFAOYSA-N 0 3 434.584 4.215 1 10 IICFHN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)c(O)ccc2[C@@H]1CN1CCCC1 ZINC000026816784 563036697 /nfs/dbraw/zinc/03/66/97/563036697.db2.gz RTZDYSUUDJFBTF-IBGZPJMESA-N 0 3 435.351 4.169 1 10 IICFHN Cc1ccc2c(cc(F)cc2N2CCN(CCc3c(C)ccc4c3ccc(=O)n4C)CC2)n1 ZINC000064560029 563156192 /nfs/dbraw/zinc/15/61/92/563156192.db2.gz HRWBYOOBXRZGGR-UHFFFAOYSA-N 0 3 444.554 4.207 1 10 IICFHN CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026841850 563037501 /nfs/dbraw/zinc/03/75/01/563037501.db2.gz MVRWKMNDFGGSIA-UHFFFAOYSA-N 0 3 434.521 4.009 1 10 IICFHN COC(=O)CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026844658 563037643 /nfs/dbraw/zinc/03/76/43/563037643.db2.gz PYBMLWLHMBPDNY-UHFFFAOYSA-N 0 3 435.505 4.436 1 10 IICFHN COc1ccc2nc3cc(Cl)ccc3c(NCCCCn3cnc([N+](=O)[O-])n3)c2c1 ZINC000073168707 563169743 /nfs/dbraw/zinc/16/97/43/563169743.db2.gz JJORRMKINKWIIJ-UHFFFAOYSA-N 0 3 426.864 4.442 1 10 IICFHN Cc1ccc2c(cccc2N2CCN(CCc3c(C)ccc4c3ccc(=O)n4C)CC2)n1 ZINC000064549647 563155725 /nfs/dbraw/zinc/15/57/25/563155725.db2.gz ZJRBDUXTOJWXLZ-UHFFFAOYSA-N 0 3 426.564 4.068 1 10 IICFHN CN1OC[C@@H]2CN(Cc3ccc4c(c3)OCO4)[C@H](c3ccc(N4CCCCC4)cc3)C[C@@H]21 ZINC000072104581 563162933 /nfs/dbraw/zinc/16/29/33/563162933.db2.gz SGHUCSJRSXPCST-XWGVYQGASA-N 0 3 435.568 4.214 3 10 IICFHN COc1ccc(CNC[C@H](O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1 ZINC000040847302 563107607 /nfs/dbraw/zinc/10/76/07/563107607.db2.gz XRQGLMKDHXEOLH-DEOSSOPVSA-N 0 3 432.564 4.178 1 10 IICFHN Cc1ccc2c(cc(F)cc2N2CCN(CCc3cccc4c3ccc(=O)n4C)[C@H](C)C2)n1 ZINC000064559549 563156153 /nfs/dbraw/zinc/15/61/53/563156153.db2.gz UFYNVMLPCYILNZ-LJQANCHMSA-N 0 3 444.554 4.287 1 10 IICFHN CC(C)n1cnc2c1nc(NC1CCC([NH3+])CC1)nc2NCc1cc(Cl)ccc1[O-] ZINC000095602807 563193280 /nfs/dbraw/zinc/19/32/80/563193280.db2.gz HZNHFNRGJQRTTG-UHFFFAOYSA-N 0 3 429.956 4.060 1 10 IICFHN Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1 ZINC000012355245 562981291 /nfs/dbraw/zinc/98/12/91/562981291.db2.gz USYBQIBCQASYJA-UHFFFAOYSA-N 0 3 448.542 4.071 1 10 IICFHN COc1ccc2c(c1)CC[C@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21 ZINC000013643291 562998683 /nfs/dbraw/zinc/99/86/83/562998683.db2.gz UIDZLCOJXTUNII-VWLOTQADSA-N 0 3 443.591 4.495 1 10 IICFHN Cc1ccc2c(cccc2N2CCN(CCc3cccc4c3ccc(=O)n4C)[C@@H](C)C2)n1 ZINC000064559550 563156060 /nfs/dbraw/zinc/15/60/60/563156060.db2.gz DEGNGOWCMPZWDE-FQEVSTJZSA-N 0 3 426.564 4.148 1 10 IICFHN CC(=O)N(C)c1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026844528 563037613 /nfs/dbraw/zinc/03/76/13/563037613.db2.gz GTPMGZXKVAHSPF-UHFFFAOYSA-N 0 3 434.521 4.486 1 10 IICFHN