smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](Cc1cc(C#N)ccc1F)Cc1cccc(Cl)c1Cl ZINC000057681179 184046168 /nfs/dbraw/zinc/04/61/68/184046168.db2.gz LRZLVQAXALJUSH-UHFFFAOYSA-N 1 2 323.198 4.636 50 30 DJEALO C[N@@H+](Cc1cc(C#N)ccc1F)Cc1cccc(Cl)c1Cl ZINC000057681179 184046169 /nfs/dbraw/zinc/04/61/69/184046169.db2.gz LRZLVQAXALJUSH-UHFFFAOYSA-N 1 2 323.198 4.636 50 30 DJEALO COc1ccc(C=[NH+]/C=C2\c3ccccc3-c3ncccc32)cc1 ZINC000252594359 563917359 /nfs/dbraw/zinc/91/73/59/563917359.db2.gz BRWAPSIXNXMQBF-NRNMQDPOSA-N 1 2 312.372 4.579 50 30 DJEALO N#Cc1ccccc1C[NH2+][C@@H](c1cccs1)c1ccc(F)cc1 ZINC000040012087 183027453 /nfs/dbraw/zinc/02/74/53/183027453.db2.gz RHDDCYNFCJQKRK-LJQANCHMSA-N 1 2 322.408 4.638 50 30 DJEALO Cc1ccc([C@@H](C)[NH2+]C2(C#N)C3CC4CC(C3)CC2C4)c(C)c1 ZINC000059594836 184139504 /nfs/dbraw/zinc/13/95/04/184139504.db2.gz NBFKEVLXCCFONE-SPZRFILISA-N 1 2 308.469 4.673 50 30 DJEALO Cc1[nH]c2ccc(N=Cc3ccc(Cl)cc3Cl)cc2[nH+]1 ZINC000003155701 563323021 /nfs/dbraw/zinc/32/30/21/563323021.db2.gz TZIAQGSVLDGDPN-QGMBQPNBSA-N 1 2 304.180 4.929 50 30 DJEALO C=CCSC1=[NH+][C@H](c2ccccc2)C=C(c2ccccc2)N1 ZINC000005480641 563624235 /nfs/dbraw/zinc/62/42/35/563624235.db2.gz BHHJZVLWUQVDGA-KRWDZBQOSA-N 1 2 306.434 4.647 50 30 DJEALO Cc1ccc(N2C(C)=C/C(=C/C(=O)c3ccccc3)[NH+]=C2C)cc1 ZINC000000499488 563652334 /nfs/dbraw/zinc/65/23/34/563652334.db2.gz KHOQAUJRPQKPSP-RGEXLXHISA-N 1 2 316.404 4.904 50 30 DJEALO Cc1cc[nH+]c(NC=CC(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000006404383 181338592 /nfs/dbraw/zinc/33/85/92/181338592.db2.gz BRZZMNWDXIARLL-ALCCZGGFSA-N 1 2 307.180 4.505 50 30 DJEALO CCCC/[NH+]=C/c1ccc2oc(C(=O)OCC)c(C)c2c1Cl ZINC000017903294 182087568 /nfs/dbraw/zinc/08/75/68/182087568.db2.gz TZUIVZBOIGCJSW-VXLYETTFSA-N 1 2 321.804 4.790 50 30 DJEALO COc1ccc(/C=[NH+]/C=C2\c3ccccc3-c3ncccc32)cc1 ZINC000017264814 182081038 /nfs/dbraw/zinc/08/10/38/182081038.db2.gz BRWAPSIXNXMQBF-WMUVQIOQSA-N 1 2 312.372 4.579 50 30 DJEALO N#Cc1ccccc1C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000058170496 184083962 /nfs/dbraw/zinc/08/39/62/184083962.db2.gz YXEHVWAKYKWSLA-QGZVFWFLSA-N 1 2 319.433 4.505 50 30 DJEALO N#Cc1ccccc1C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000058170496 184083964 /nfs/dbraw/zinc/08/39/64/184083964.db2.gz YXEHVWAKYKWSLA-QGZVFWFLSA-N 1 2 319.433 4.505 50 30 DJEALO COc1ccc(NC=CC=CC=[NH+]c2ccc(OC)cc2)cc1 ZINC000002597416 563310451 /nfs/dbraw/zinc/31/04/51/563310451.db2.gz MKWQZQCORPNCEQ-WBAJKMBDSA-N 1 2 308.381 4.588 50 30 DJEALO C[C@H](/[NH+]=C\c1nc2ccccc2n1C)C12CC3CC(CC(C3)C1)C2 ZINC000017186105 182079580 /nfs/dbraw/zinc/07/95/80/182079580.db2.gz QWRXZMZNXDPEAR-NAPLZPMGSA-N 1 2 321.468 4.597 50 30 DJEALO CCCCCCCCCn1c2ccccc2[nH+]c1CCCO ZINC000008440022 520031530 /nfs/dbraw/zinc/03/15/30/520031530.db2.gz DFNREPHKWIOBDP-UHFFFAOYSA-N 1 2 302.462 4.712 50 30 DJEALO C[NH+]=C(Nc1ccc(F)c(Cl)c1)SCc1ccccc1 ZINC000005725484 563330343 /nfs/dbraw/zinc/33/03/43/563330343.db2.gz YEGHKRLRFLSJQK-UHFFFAOYSA-N 1 2 308.809 4.619 50 30 DJEALO CC1(C)Cc2ccccc2C(Nc2cc(Cl)cc(Cl)c2)=[NH+]1 ZINC000000096436 563531390 /nfs/dbraw/zinc/53/13/90/563531390.db2.gz QZOITJPBVPNPTL-UHFFFAOYSA-N 1 2 319.235 4.996 50 30 DJEALO CC(=O)c1ccc(NC2=[NH+]C(C)(C)Cc3cc(C)c(C)cc32)cc1 ZINC000000209087 563577907 /nfs/dbraw/zinc/57/79/07/563577907.db2.gz JNHNMWVLTLOQJT-UHFFFAOYSA-N 1 2 320.436 4.509 50 30 DJEALO CCCC[NH+]=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1 ZINC000050914223 563613429 /nfs/dbraw/zinc/61/34/29/563613429.db2.gz WPUXYAGYAZOGBG-UHFFFAOYSA-N 1 2 321.346 4.568 50 30 DJEALO COc1ccc(C=[NH+]/C=C2/c3ccccc3-c3ncccc32)cc1 ZINC000252594360 563917397 /nfs/dbraw/zinc/91/73/97/563917397.db2.gz BRWAPSIXNXMQBF-PAALBFRDSA-N 1 2 312.372 4.579 50 30 DJEALO CCOc1ccc(/[NH+]=C/C=C2/C=Cc3ccccc3N2C)cc1 ZINC000031829237 520859533 /nfs/dbraw/zinc/85/95/33/520859533.db2.gz YLZTXRLSZKSDKQ-IVUDTHCKSA-N 1 2 304.393 4.835 50 30 DJEALO Cc1ccc(N2C(C)=C/C(=C\C(=O)c3ccccc3)[NH+]=C2C)cc1 ZINC000004793348 181152449 /nfs/dbraw/zinc/15/24/49/181152449.db2.gz KHOQAUJRPQKPSP-XMHGGMMESA-N 1 2 316.404 4.904 50 30 DJEALO CSC(NC1CCCCC1)=[NH+]c1cc(-c2ccccc2)n[nH]1 ZINC000020440044 182217807 /nfs/dbraw/zinc/21/78/07/182217807.db2.gz HEWOOIUASCIGPJ-UHFFFAOYSA-N 1 2 314.458 4.540 50 30 DJEALO N#Cc1ccc(C[N@@H+](Cc2c(F)cccc2Cl)C2CC2)cc1 ZINC000057627642 184042611 /nfs/dbraw/zinc/04/26/11/184042611.db2.gz GEYGDARXQDQCAJ-UHFFFAOYSA-N 1 2 314.791 4.515 50 30 DJEALO N#Cc1ccc(C[N@H+](Cc2c(F)cccc2Cl)C2CC2)cc1 ZINC000057627642 184042613 /nfs/dbraw/zinc/04/26/13/184042613.db2.gz GEYGDARXQDQCAJ-UHFFFAOYSA-N 1 2 314.791 4.515 50 30 DJEALO C=CCc1cccc(CNc2[nH+]c3ccccc3n2C(C)C)c1O ZINC000000099258 519143546 /nfs/dbraw/zinc/14/35/46/519143546.db2.gz KVSQJRLYXTVULX-UHFFFAOYSA-N 1 2 321.424 4.663 50 30 DJEALO N#Cc1ccccc1C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000058170497 184083884 /nfs/dbraw/zinc/08/38/84/184083884.db2.gz YXEHVWAKYKWSLA-KRWDZBQOSA-N 1 2 319.433 4.505 50 30 DJEALO N#Cc1ccccc1C[N@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000058170497 184083885 /nfs/dbraw/zinc/08/38/85/184083885.db2.gz YXEHVWAKYKWSLA-KRWDZBQOSA-N 1 2 319.433 4.505 50 30 DJEALO Cc1ccc(/[NH+]=C2\CCCN2C(=S)Nc2ccccc2)cc1 ZINC000102265033 563558946 /nfs/dbraw/zinc/55/89/46/563558946.db2.gz WSBLWXWHXPHJJN-HTXNQAPBSA-N 1 2 309.438 4.518 50 30 DJEALO COc1ccc([NH+]=C/C=C/c2c(O)ccc3ccccc32)cc1 ZINC000252603209 563917499 /nfs/dbraw/zinc/91/74/99/563917499.db2.gz FORBUFGKPBAFSI-LZNAQWSJSA-N 1 2 303.361 4.970 50 30 DJEALO [NH2+]=C(Nc1cc(Cl)ccc1Cl)SCc1ccccc1 ZINC000004382053 181104332 /nfs/dbraw/zinc/10/43/32/181104332.db2.gz ZLPMJUXGWGNRSB-UHFFFAOYSA-N 1 2 311.237 4.873 50 30 DJEALO Cc1ccc([C@H](C)[NH2+]C2(C#N)C3CC4CC(C3)CC2C4)c(C)c1 ZINC000059594841 184139756 /nfs/dbraw/zinc/13/97/56/184139756.db2.gz NBFKEVLXCCFONE-SILNRBPBSA-N 1 2 308.469 4.673 50 30 DJEALO COc1ccc([NH+]=C/C=C\c2c(O)ccc3ccccc32)cc1 ZINC000252603207 563917589 /nfs/dbraw/zinc/91/75/89/563917589.db2.gz FORBUFGKPBAFSI-FVDUCHBBSA-N 1 2 303.361 4.970 50 30 DJEALO C[C@@H](/[NH+]=C\c1nc2ccccc2n1C)C12CC3CC(CC(C3)C1)C2 ZINC000017186102 182079142 /nfs/dbraw/zinc/07/91/42/182079142.db2.gz QWRXZMZNXDPEAR-QRPCZUFZSA-N 1 2 321.468 4.597 50 30 DJEALO C=CCSC1=[NH+][C@@H](c2ccccc2)C=C(c2ccccc2)N1 ZINC000005480640 563624267 /nfs/dbraw/zinc/62/42/67/563624267.db2.gz BHHJZVLWUQVDGA-QGZVFWFLSA-N 1 2 306.434 4.647 50 30 DJEALO C/C(=N\O)[C@@H](c1ccccc1)n1c(C)[nH+]c(C)c1-c1ccccc1 ZINC000005351815 181233830 /nfs/dbraw/zinc/23/38/30/181233830.db2.gz YRPKGWMKGXBWLW-QCBCRBAMSA-N 1 2 319.408 4.606 50 30 DJEALO C=CCn1c2ccccc2n2cc(-c3ccc(Cl)cc3)[nH+]c21 ZINC000000184069 563840506 /nfs/dbraw/zinc/84/05/06/563840506.db2.gz DAGBREFBBICWJE-UHFFFAOYSA-N 1 2 307.784 4.795 50 30 DJEALO C/C(=N\O)[C@H](c1ccccc1)n1c(C)[nH+]c(C)c1-c1ccccc1 ZINC000005351810 181233597 /nfs/dbraw/zinc/23/35/97/181233597.db2.gz YRPKGWMKGXBWLW-INKLHFNDSA-N 1 2 319.408 4.606 50 30 DJEALO N#Cc1ccccc1C[NH2+][C@H](c1cccs1)c1ccc(F)cc1 ZINC000040012086 183027147 /nfs/dbraw/zinc/02/71/47/183027147.db2.gz RHDDCYNFCJQKRK-IBGZPJMESA-N 1 2 322.408 4.638 50 30 DJEALO C=CCn1c2ccccc2[nH+]c1NCc1cccc2ccccc21 ZINC000000612841 563841424 /nfs/dbraw/zinc/84/14/24/563841424.db2.gz QQGDPOVSYBTEJB-UHFFFAOYSA-N 1 2 313.404 4.988 50 30 DJEALO