smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1nc2c(C)cccc2c(N2CCCC2)n1 ZINC000012245756 524249326 /nfs/dbraw/zinc/24/93/26/524249326.db2.gz FHAPJGIRXRSRHN-UHFFFAOYSA-N -1 3 446.960 3.679 10 0 IHAEHM COc1cccc(-c2cc(OCC(=O)[O-])nc(NC3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000073709134 525707804 /nfs/dbraw/zinc/70/78/04/525707804.db2.gz DDYLNOSFTZZIGA-UHFFFAOYSA-N -1 3 448.523 3.692 10 0 IHAEHM COc1cc(Br)cc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OC ZINC000020933914 522026036 /nfs/dbraw/zinc/02/60/36/522026036.db2.gz VQOZATNRXHGRQL-QGZVFWFLSA-N -1 3 433.302 3.733 10 0 IHAEHM C[C@@H]1Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2CN(CCc2ccccc2)C1=O ZINC000035886929 525612544 /nfs/dbraw/zinc/61/25/44/525612544.db2.gz ZOFNTEIYXZSGQW-SFHVURJKSA-N -1 3 436.533 3.840 10 0 IHAEHM COc1cc(Br)cc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OC ZINC000020933908 522026229 /nfs/dbraw/zinc/02/62/29/522026229.db2.gz VQOZATNRXHGRQL-KRWDZBQOSA-N -1 3 433.302 3.733 10 0 IHAEHM CCOc1cc(CNCc2ccc(C(=O)[O-])cc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013717584 556288350 /nfs/dbraw/zinc/28/83/50/556288350.db2.gz KWPBGJCLZLWMMG-UHFFFAOYSA-N -1 3 445.479 3.841 10 0 IHAEHM O=C([O-])[C@@H]1COC2(CCN(C3CC3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379930 568885399 /nfs/dbraw/zinc/88/53/99/568885399.db2.gz IOJWJUGCXOPZAX-QHCPKHFHSA-N -1 3 448.519 3.675 10 0 IHAEHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C ZINC000009464188 569537614 /nfs/dbraw/zinc/53/76/14/569537614.db2.gz ZALPDTPYVJPLPR-WOJBJXKFSA-N -1 3 446.548 3.518 10 0 IHAEHM O=C(NC1CC1)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)nc1 ZINC000065063351 569097861 /nfs/dbraw/zinc/09/78/61/569097861.db2.gz SKKQNVNSRJIQIP-UHFFFAOYSA-N -1 3 427.457 3.706 10 0 IHAEHM O=C([O-])[C@H]1COC2(CCN(C3CC3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379925 568885343 /nfs/dbraw/zinc/88/53/43/568885343.db2.gz IOJWJUGCXOPZAX-HSZRJFAPSA-N -1 3 448.519 3.675 10 0 IHAEHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C ZINC000009464187 569537598 /nfs/dbraw/zinc/53/75/98/569537598.db2.gz ZALPDTPYVJPLPR-VQTJNVASSA-N -1 3 446.548 3.518 10 0 IHAEHM COc1ccc(-c2nc3c(c(=O)[n-]2)CCN(C(=O)Nc2ccc(Cl)cc2F)C3)cc1 ZINC000065260330 556520366 /nfs/dbraw/zinc/52/03/66/556520366.db2.gz LPDKHFAPXOASMC-UHFFFAOYSA-N -1 3 428.851 3.828 10 0 IHAEHM C[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2CN(CCc2ccccc2)C1=O ZINC000035886927 525065313 /nfs/dbraw/zinc/06/53/13/525065313.db2.gz ZOFNTEIYXZSGQW-GOSISDBHSA-N -1 3 436.533 3.840 10 0 IHAEHM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]Cc2ccc(C)cc2)C[C@@H]1C ZINC000002459356 557225726 /nfs/dbraw/zinc/22/57/26/557225726.db2.gz UXONRWXJHLRVMY-ZDUSSCGKSA-N -1 3 437.359 3.534 10 0 IHAEHM CC(C)[C@@H](NC(=O)[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(C)C)c1nc2ccccc2[nH]1 ZINC000009464193 569537607 /nfs/dbraw/zinc/53/76/07/569537607.db2.gz ZALPDTPYVJPLPR-UXHICEINSA-N -1 3 446.548 3.518 10 0 IHAEHM CCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)c(C(=O)[O-])c2)CC1 ZINC000064590118 568935216 /nfs/dbraw/zinc/93/52/16/568935216.db2.gz SVRPEKPEILXAPG-UHFFFAOYSA-N -1 3 432.318 3.542 10 0 IHAEHM Cc1ccc(NC(=O)[C@H]([N-]S(=O)(=O)c2cccs2)C(C)C)c(Br)c1 ZINC000020851127 525217147 /nfs/dbraw/zinc/21/71/47/525217147.db2.gz TVAZMHYZKWUEEE-OAHLLOKOSA-N -1 3 431.377 3.761 10 0 IHAEHM CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379229 568885012 /nfs/dbraw/zinc/88/50/12/568885012.db2.gz AKPUNNVHKXOZKO-QFIPXVFZSA-N -1 3 436.508 3.533 10 0 IHAEHM COc1cc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)cc(OC)c1[O-] ZINC000009252097 569294802 /nfs/dbraw/zinc/29/48/02/569294802.db2.gz WPKPSFKBTNQCFZ-UHFFFAOYSA-N -1 3 446.438 3.621 10 0 IHAEHM COc1ccc(-c2cc(OCC(=O)[O-])nc(NC3CCN(Cc4ccccc4)CC3)n2)cc1 ZINC000073709138 523113452 /nfs/dbraw/zinc/11/34/52/523113452.db2.gz MYCOWEUQPIXLDR-UHFFFAOYSA-N -1 3 448.523 3.692 10 0 IHAEHM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]Cc2ccc(C)cc2)C[C@H]1C ZINC000002459357 557225874 /nfs/dbraw/zinc/22/58/74/557225874.db2.gz UXONRWXJHLRVMY-CYBMUJFWSA-N -1 3 437.359 3.534 10 0 IHAEHM COCC[N-]S(=O)(=O)c1ccc(-c2ccc(C(=O)Nc3ccc(C)cc3)cc2)s1 ZINC000064999734 569086306 /nfs/dbraw/zinc/08/63/06/569086306.db2.gz PHFLNXFQOCTSSO-UHFFFAOYSA-N -1 3 430.551 3.901 10 0 IHAEHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1cccc2ccccc21)NCc1cccs1 ZINC000003019131 569435602 /nfs/dbraw/zinc/43/56/02/569435602.db2.gz BMYQHBXSKKDJFK-UHFFFAOYSA-N -1 3 447.545 3.732 10 0 IHAEHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1cccc2ccccc21)NCc1cccs1 ZINC000003019131 569435603 /nfs/dbraw/zinc/43/56/03/569435603.db2.gz BMYQHBXSKKDJFK-UHFFFAOYSA-N -1 3 447.545 3.732 10 0 IHAEHM COC(=O)c1cn([N-]C(=O)c2cc(Br)ccc2Cl)c(=O)c2ccccc12 ZINC000003630764 555941730 /nfs/dbraw/zinc/94/17/30/555941730.db2.gz KVBUTDNSMVMWKQ-UHFFFAOYSA-N -1 3 435.661 3.588 10 0 IHAEHM CCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379226 568884953 /nfs/dbraw/zinc/88/49/53/568884953.db2.gz AKPUNNVHKXOZKO-JOCHJYFZSA-N -1 3 436.508 3.533 10 0 IHAEHM O=C(NCc1ccccc1Cl)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000020116362 569335117 /nfs/dbraw/zinc/33/51/17/569335117.db2.gz ZVNGKTVPXQWHIZ-SFHVURJKSA-N -1 3 434.970 3.608 10 0 IHAEHM O=C(NCc1ccccc1Cl)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000020116360 569335105 /nfs/dbraw/zinc/33/51/05/569335105.db2.gz ZVNGKTVPXQWHIZ-GOSISDBHSA-N -1 3 434.970 3.608 10 0 IHAEHM Cc1cc(-c2cc([O-])ccc2Cl)cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12 ZINC000028957645 563070520 /nfs/dbraw/zinc/07/05/20/563070520.db2.gz BXUFOTJKNXPVHP-UHFFFAOYSA-N -1 3 441.900 3.750 10 0 IHAEHM COC(=O)c1sc2nc(CN(C)Cc3ccon3)ccc2c1[N-]C(=O)c1ccco1 ZINC000055358305 556740511 /nfs/dbraw/zinc/74/05/11/556740511.db2.gz DTJMAKXTKIJDDT-UHFFFAOYSA-N -1 3 426.454 3.548 10 0 IHAEHM O=C([O-])c1cn(-c2ccc(Cl)cc2Cl)c2cc(N3CCNCC3)c(F)cc2c1=O ZINC000026744181 132225803 /nfs/dbraw/zinc/22/58/03/132225803.db2.gz VBHUHSOYPDAOFN-UHFFFAOYSA-N -1 3 436.270 3.544 10 0 IHAEHM CCC(=O)Oc1cccc(C(=O)Nc2cccc(Oc3ccc4c(c3)C(=O)[N-]C4=O)c2)c1 ZINC000009028844 556241700 /nfs/dbraw/zinc/24/17/00/556241700.db2.gz WLUYVPBACMGYCZ-UHFFFAOYSA-N -1 3 430.416 3.930 10 0 IHAEHM CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C ZINC000009464191 569537612 /nfs/dbraw/zinc/53/76/12/569537612.db2.gz ZALPDTPYVJPLPR-PMACEKPBSA-N -1 3 446.548 3.518 10 0 IHAEHM COc1ccc(/C=C/C(=O)[N-]C(=O)c2ccccc2OC(=O)c2ccccc2)cc1OC ZINC000027546715 563043418 /nfs/dbraw/zinc/04/34/18/563043418.db2.gz KWYSTTBBKFBJAC-FYWRMAATSA-N -1 3 431.444 3.893 10 0 IHAEHM Cc1cccc(-c2cc(OCC(=O)[O-])nc(NC3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000073709142 524106682 /nfs/dbraw/zinc/10/66/82/524106682.db2.gz FECKFDDQGWEMCJ-UHFFFAOYSA-N -1 3 432.524 3.992 10 0 IHAEHM Cc1ccc(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccs2)C(C)C)c(Br)c1 ZINC000020851130 525198065 /nfs/dbraw/zinc/19/80/65/525198065.db2.gz TVAZMHYZKWUEEE-HNNXBMFYSA-N -1 3 431.377 3.761 10 0 IHAEHM CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)Nc2cnc3[nH]c(C4CCC4)nc3c2)c1F ZINC000096935525 563199557 /nfs/dbraw/zinc/19/95/57/563199557.db2.gz IKOQWROYZGPRAZ-UHFFFAOYSA-N -1 3 449.483 3.908 10 0 IHAEHM Cc1ccc(-c2cc(OCC(=O)[O-])nc(NC3CCN(Cc4ccccc4)CC3)n2)cc1 ZINC000073709147 525737428 /nfs/dbraw/zinc/73/74/28/525737428.db2.gz SLSJCPSMQKLUAP-UHFFFAOYSA-N -1 3 432.524 3.992 10 0 IHAEHM CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(-c2nnn[n-]2)c(F)cc1F ZINC000084710766 563177455 /nfs/dbraw/zinc/17/74/55/563177455.db2.gz PISJIJQNLKMIQY-UHFFFAOYSA-N -1 3 429.427 3.640 10 0 IHAEHM CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(-c2nn[n-]n2)c(F)cc1F ZINC000084710766 563177457 /nfs/dbraw/zinc/17/74/57/563177457.db2.gz PISJIJQNLKMIQY-UHFFFAOYSA-N -1 3 429.427 3.640 10 0 IHAEHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCc4ccco4)CC3)cc2)cc1 ZINC000033115426 556555455 /nfs/dbraw/zinc/55/54/55/556555455.db2.gz YOYRQGIBYJRNLE-UHFFFAOYSA-N -1 3 440.521 3.827 10 0 IHAEHM Cc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)[n-]c2=O)cn1 ZINC000008214687 562949163 /nfs/dbraw/zinc/94/91/63/562949163.db2.gz OGEAASSLWZDQBM-UHFFFAOYSA-N -1 3 442.361 3.965 10 0 in-man IHAEHM CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)Nc2cnc3[nH]c(C(C)C)nc3c2)c1F ZINC000096935523 563199561 /nfs/dbraw/zinc/19/95/61/563199561.db2.gz OOGRUVCBNCZRCH-UHFFFAOYSA-N -1 3 437.472 3.764 10 0 IHAEHM