smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1Nc1[nH+]ccc2ccccc21 ZINC000000013163 179308217 /nfs/dbraw/zinc/30/82/17/179308217.db2.gz CZYHUJFVFJTBFP-UHFFFAOYSA-N 1 2 234.302 4.287 50 0 BIAALO Cc1cc(NCc2ccccc2)[nH+]c2ccccc12 ZINC000000055460 178172601 /nfs/dbraw/zinc/17/26/01/178172601.db2.gz JUEAKQUMMBNRJE-UHFFFAOYSA-N 1 2 248.329 4.155 50 0 BIAALO CC[C@H](C)Nc1ccc([NH2+][C@@H](C)CC)cc1 ZINC000000057576 188272295 /nfs/dbraw/zinc/27/22/95/188272295.db2.gz FSWDLYNGJBGFJH-RYUDHWBXSA-N 1 2 220.360 4.107 50 0 BIAALO CC[C@@H](C)Nc1ccc([NH2+][C@H](C)CC)cc1 ZINC000000057577 342672073 /nfs/dbraw/zinc/67/20/73/342672073.db2.gz FSWDLYNGJBGFJH-VXGBXAGGSA-N 1 2 220.360 4.107 50 0 BIAALO CCn1c(C)[nH+]c2cc(-c3ccccc3)ccc21 ZINC000000190979 172137474 /nfs/dbraw/zinc/13/74/74/172137474.db2.gz UPSPQMOBHWEMRG-UHFFFAOYSA-N 1 2 236.318 4.032 50 0 BIAALO Cc1cc(NC2CCCCC2)[nH+]c2ccccc12 ZINC000000268806 178155334 /nfs/dbraw/zinc/15/53/34/178155334.db2.gz WGNXEDUAEMATKI-UHFFFAOYSA-N 1 2 240.350 4.288 50 0 BIAALO Cc1ccc(NP(C(C)C)C(C)(C)C)[nH+]c1 ZINC000000270632 342681926 /nfs/dbraw/zinc/68/19/26/342681926.db2.gz OXGRMDNCPSNANW-UHFFFAOYSA-N 1 2 238.315 4.406 50 0 BIAALO Cc1ccc(N[P@H+](C(C)C)C(C)(C)C)nc1 ZINC000000270632 342681924 /nfs/dbraw/zinc/68/19/24/342681924.db2.gz OXGRMDNCPSNANW-UHFFFAOYSA-N 1 2 238.315 4.406 50 0 BIAALO Cc1ccc(N[P@@H+](C(C)C)C(C)(C)C)nc1 ZINC000000270632 342681923 /nfs/dbraw/zinc/68/19/23/342681923.db2.gz OXGRMDNCPSNANW-UHFFFAOYSA-N 1 2 238.315 4.406 50 0 BIAALO Cc1ccc(N[PH+](C(C)C)C(C)C)nc1 ZINC000000270634 346406262 /nfs/dbraw/zinc/40/62/62/346406262.db2.gz ITQBWNVDWQMOQG-UHFFFAOYSA-N 1 2 224.288 4.016 50 0 BIAALO Cc1ccc(NP(C(C)C)C(C)C)[nH+]c1 ZINC000000270634 346406260 /nfs/dbraw/zinc/40/62/60/346406260.db2.gz ITQBWNVDWQMOQG-UHFFFAOYSA-N 1 2 224.288 4.016 50 0 BIAALO Cc1cc(Nc2ccccc2)[nH+]c2ccccc12 ZINC000000324415 178192907 /nfs/dbraw/zinc/19/29/07/178192907.db2.gz JYLUOGCGSAIZGR-UHFFFAOYSA-N 1 2 234.302 4.287 50 0 BIAALO Cc1ccc(Nc2[nH+]ccc3ccccc32)cc1 ZINC000000406550 342687010 /nfs/dbraw/zinc/68/70/10/342687010.db2.gz YIFSKYAYMLEEOQ-UHFFFAOYSA-N 1 2 234.302 4.287 50 0 BIAALO CC(C)CCn1c2ccccc2[nH+]c1CC(C)C ZINC000000452130 342687865 /nfs/dbraw/zinc/68/78/65/342687865.db2.gz YTUAPPQVZXPPSE-UHFFFAOYSA-N 1 2 244.382 4.281 50 0 BIAALO CCCn1c2ccccc2[nH+]c1C(CC)CC ZINC000000462433 363053971 /nfs/dbraw/zinc/05/39/71/363053971.db2.gz GATAOJICMOPURT-UHFFFAOYSA-N 1 2 230.355 4.350 50 0 BIAALO Cc1[nH+]c2ccccc2n1C/C=C/c1ccccc1 ZINC000000462680 180101900 /nfs/dbraw/zinc/10/19/00/180101900.db2.gz ASNMRXAYAVNIHS-JXMROGBWSA-N 1 2 248.329 4.058 50 0 BIAALO C[NH+](C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000000492554 346868203 /nfs/dbraw/zinc/86/82/03/346868203.db2.gz XHAYUUAFYPMOHE-UHFFFAOYSA-N 1 2 249.398 4.053 50 0 BIAALO CC(C)CCn1c2ccccc2[nH+]c1C(C)C ZINC000000509611 342689176 /nfs/dbraw/zinc/68/91/76/342689176.db2.gz OIFQYFGUIPLTCW-UHFFFAOYSA-N 1 2 230.355 4.206 50 0 BIAALO Cc1[nH+]c2ccccc2n1CCC1CCCCC1 ZINC000000552976 180103200 /nfs/dbraw/zinc/10/32/00/180103200.db2.gz VWVXZQZOFJTVSB-UHFFFAOYSA-N 1 2 242.366 4.315 50 0 BIAALO CC[C@@H](C)Cn1c2ccccc2[nH+]c1C(C)C ZINC000000608597 342691084 /nfs/dbraw/zinc/69/10/84/342691084.db2.gz UBOUJZVCVJWNGL-GFCCVEGCSA-N 1 2 230.355 4.206 50 0 BIAALO CC[C@H](C)Cn1c2ccccc2[nH+]c1C(C)C ZINC000000608599 171301007 /nfs/dbraw/zinc/30/10/07/171301007.db2.gz UBOUJZVCVJWNGL-LBPRGKRZSA-N 1 2 230.355 4.206 50 0 BIAALO CCCc1[nH+]c2ccccc2n1C[C@@H](C)CC ZINC000000616174 342691064 /nfs/dbraw/zinc/69/10/64/342691064.db2.gz BHVBKWLTGGXBJU-LBPRGKRZSA-N 1 2 230.355 4.035 50 0 BIAALO CCCc1[nH+]c2ccccc2n1C[C@H](C)CC ZINC000000616177 169595063 /nfs/dbraw/zinc/59/50/63/169595063.db2.gz BHVBKWLTGGXBJU-GFCCVEGCSA-N 1 2 230.355 4.035 50 0 BIAALO CC(C)Cn1c2ccccc2[nH+]c1CC(C)(C)C ZINC000000617435 188272893 /nfs/dbraw/zinc/27/28/93/188272893.db2.gz QVEWOZUTVSTTCR-UHFFFAOYSA-N 1 2 244.382 4.281 50 0 BIAALO C[C@@H]1C[C@H](C)C[N@@H+](c2ccccc2C(C)(C)C)C1 ZINC000001027407 346174642 /nfs/dbraw/zinc/17/46/42/346174642.db2.gz UAOCFKBLQMNOIS-OKILXGFUSA-N 1 2 245.410 4.466 50 0 BIAALO C[C@@H]1C[C@H](C)C[N@H+](c2ccccc2C(C)(C)C)C1 ZINC000001027407 346174641 /nfs/dbraw/zinc/17/46/41/346174641.db2.gz UAOCFKBLQMNOIS-OKILXGFUSA-N 1 2 245.410 4.466 50 0 BIAALO C[C@@H]1C[C@@H](C)C[NH+](c2ccccc2C(C)(C)C)C1 ZINC000001027409 346174565 /nfs/dbraw/zinc/17/45/65/346174565.db2.gz UAOCFKBLQMNOIS-ZIAGYGMSSA-N 1 2 245.410 4.466 50 0 BIAALO C[C@H]1C[C@H](C)C[NH+](c2ccccc2C(C)(C)C)C1 ZINC000001027410 346174453 /nfs/dbraw/zinc/17/44/53/346174453.db2.gz UAOCFKBLQMNOIS-KBPBESRZSA-N 1 2 245.410 4.466 50 0 BIAALO Cc1ccc(NC2=[NH+]C(C)(C)C[C@@H](C)S2)cc1 ZINC000001096831 351011385 /nfs/dbraw/zinc/01/13/85/351011385.db2.gz KYRNRMWKAZNPHL-LLVKDONJSA-N 1 2 248.395 4.067 50 0 BIAALO Cc1ccc(NC2=[NH+]C(C)(C)C[C@H](C)S2)cc1 ZINC000001096832 351011524 /nfs/dbraw/zinc/01/15/24/351011524.db2.gz KYRNRMWKAZNPHL-NSHDSACASA-N 1 2 248.395 4.067 50 0 BIAALO CCCc1[nH+]c2ccccc2n1CCC(C)C ZINC000001473050 342701586 /nfs/dbraw/zinc/70/15/86/342701586.db2.gz BRNCRVZCUNBSPG-UHFFFAOYSA-N 1 2 230.355 4.035 50 0 BIAALO c1ccc2[nH+]c(CCC3CCCCC3)[nH]c2c1 ZINC000001480394 383901887 /nfs/dbraw/zinc/90/18/87/383901887.db2.gz CAMVEIFINOXKGZ-UHFFFAOYSA-N 1 2 228.339 4.076 50 0 BIAALO CCCC[NH+](CCCC)c1ccccc1 ZINC000001850961 383938584 /nfs/dbraw/zinc/93/85/84/383938584.db2.gz FZPXKEPZZOEPGX-UHFFFAOYSA-N 1 2 205.345 4.093 50 0 BIAALO CC(C)[N@@H+]1[C@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000002564794 167035654 /nfs/dbraw/zinc/03/56/54/167035654.db2.gz QZCSIAPWHFXTLJ-JWTNVVGKSA-N 1 2 237.346 4.193 50 0 BIAALO CC(C)[N@H+]1[C@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000002564794 167035652 /nfs/dbraw/zinc/03/56/52/167035652.db2.gz QZCSIAPWHFXTLJ-JWTNVVGKSA-N 1 2 237.346 4.193 50 0 BIAALO CCC[N@@H+]1[C@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000002564796 169211139 /nfs/dbraw/zinc/21/11/39/169211139.db2.gz BLOUNKOJLURQAH-JWTNVVGKSA-N 1 2 237.346 4.195 50 0 BIAALO CCC[N@H+]1[C@H](c2ccccc2)[C@@H]1c1ccccc1 ZINC000002564796 169211136 /nfs/dbraw/zinc/21/11/36/169211136.db2.gz BLOUNKOJLURQAH-JWTNVVGKSA-N 1 2 237.346 4.195 50 0 BIAALO CCCCc1[nH+]c2ccccc2n1[C@@H](C)CC ZINC000002689266 169027295 /nfs/dbraw/zinc/02/72/95/169027295.db2.gz MKOQWOPAQAYFSF-LBPRGKRZSA-N 1 2 230.355 4.350 50 0 BIAALO CCCCc1[nH+]c2ccccc2n1[C@H](C)CC ZINC000002689268 169027096 /nfs/dbraw/zinc/02/70/96/169027096.db2.gz MKOQWOPAQAYFSF-GFCCVEGCSA-N 1 2 230.355 4.350 50 0 BIAALO CCCCCn1c2ccccc2[nH+]c1C(C)C ZINC000002695480 342791436 /nfs/dbraw/zinc/79/14/36/342791436.db2.gz QMROFSTYVMNTAM-UHFFFAOYSA-N 1 2 230.355 4.350 50 0 BIAALO CCCCn1c2ccccc2[nH+]c1CC(C)C ZINC000002713291 169034121 /nfs/dbraw/zinc/03/41/21/169034121.db2.gz TVRXCNRCIAZPBM-UHFFFAOYSA-N 1 2 230.355 4.035 50 0 BIAALO Cc1ccc2[nH+]c([C@H]3CC=C(C)CC3)[nH]c2c1 ZINC000004009958 168121130 /nfs/dbraw/zinc/12/11/30/168121130.db2.gz DJYWRHIJUIVDQX-LBPRGKRZSA-N 1 2 226.323 4.085 50 0 BIAALO Cc1ccc2[nH]c([C@H]3CC=C(C)CC3)[nH+]c2c1 ZINC000004009958 168121128 /nfs/dbraw/zinc/12/11/28/168121128.db2.gz DJYWRHIJUIVDQX-LBPRGKRZSA-N 1 2 226.323 4.085 50 0 BIAALO Cc1ccc2[nH+]c([C@@H]3CC=C(C)CC3)[nH]c2c1 ZINC000004009959 168119419 /nfs/dbraw/zinc/11/94/19/168119419.db2.gz DJYWRHIJUIVDQX-GFCCVEGCSA-N 1 2 226.323 4.085 50 0 BIAALO Cc1ccc2[nH]c([C@@H]3CC=C(C)CC3)[nH+]c2c1 ZINC000004009959 168119416 /nfs/dbraw/zinc/11/94/16/168119416.db2.gz DJYWRHIJUIVDQX-GFCCVEGCSA-N 1 2 226.323 4.085 50 0 BIAALO Cc1cc2[nH]c(/C=C/c3ccccc3)[nH+]c2cc1C ZINC000004073726 178299699 /nfs/dbraw/zinc/29/96/99/178299699.db2.gz QGGGLPCASLWQFW-CMDGGOBGSA-N 1 2 248.329 4.350 50 0 BIAALO [NH2+]=[S@](c1cccs1)c1ccc(Cl)cc1 ZINC000004351608 188101980 /nfs/dbraw/zinc/10/19/80/188101980.db2.gz UPISUGGUUWYKBT-CQSZACIVSA-N 1 2 241.768 4.200 50 0 BIAALO [NH2+]=[S@@](c1cccs1)c1ccc(Cl)cc1 ZINC000004351610 384059260 /nfs/dbraw/zinc/05/92/60/384059260.db2.gz UPISUGGUUWYKBT-AWEZNQCLSA-N 1 2 241.768 4.200 50 0 BIAALO c1ccc(CCCc2[nH+]ccc3ccccc32)cc1 ZINC000004558686 342749249 /nfs/dbraw/zinc/74/92/49/342749249.db2.gz VECYXXQMEHWWSK-UHFFFAOYSA-N 1 2 247.341 4.410 50 0 BIAALO CCCCNc1ccc([NH2+]CCCC)cc1 ZINC000005297398 385027909 /nfs/dbraw/zinc/02/79/09/385027909.db2.gz XWHKJSDRWVTJCH-UHFFFAOYSA-N 1 2 220.360 4.111 50 0 BIAALO Clc1ccc2[nH]c(C3CCCCC3)[nH+]c2c1 ZINC000005635272 353564593 /nfs/dbraw/zinc/56/45/93/353564593.db2.gz UKHBTBNWIXGYOW-UHFFFAOYSA-N 1 2 234.730 4.264 50 0 BIAALO CCCCCCn1c2ccccc2[nH+]c1CC ZINC000006564473 360143381 /nfs/dbraw/zinc/14/33/81/360143381.db2.gz KBXRLVWGXGYLAA-UHFFFAOYSA-N 1 2 230.355 4.179 50 0 BIAALO CCCCCn1c2ccccc2[nH+]c1CCC ZINC000006564486 360143658 /nfs/dbraw/zinc/14/36/58/360143658.db2.gz WPHFGOPQFDYMDB-UHFFFAOYSA-N 1 2 230.355 4.179 50 0 BIAALO CCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000006871245 172143388 /nfs/dbraw/zinc/14/33/88/172143388.db2.gz MGXQWJZKEXAQFC-UHFFFAOYSA-N 1 2 228.339 4.104 50 0 BIAALO CCCCc1[nH]c2cc(Cl)c(Cl)cc2[nH+]1 ZINC000008857257 169027151 /nfs/dbraw/zinc/02/71/51/169027151.db2.gz NGCHZYDKACGPOL-UHFFFAOYSA-N 1 2 243.137 4.212 50 0 BIAALO CC[C@@H](C)[NH2+]c1ccc(N[C@@H](C)CC)cc1 ZINC000012418667 171349433 /nfs/dbraw/zinc/34/94/33/171349433.db2.gz FSWDLYNGJBGFJH-TXEJJXNPSA-N 1 2 220.360 4.107 50 0 BIAALO CC[C@@H](C)Nc1ccc([NH2+][C@@H](C)CC)cc1 ZINC000012418667 171349432 /nfs/dbraw/zinc/34/94/32/171349432.db2.gz FSWDLYNGJBGFJH-TXEJJXNPSA-N 1 2 220.360 4.107 50 0 BIAALO c1ccc(N/P=[NH+]/c2ccccc2)cc1 ZINC000012494754 136216231 /nfs/dbraw/zinc/21/62/31/136216231.db2.gz ZZRVACZASGFDFG-UHFFFAOYSA-N 1 2 214.208 4.475 50 0 BIAALO CCCCc1[nH+]c2ccccc2n1CC(C)C ZINC000013799895 169027286 /nfs/dbraw/zinc/02/72/86/169027286.db2.gz QWLUHGYYCWSIGG-UHFFFAOYSA-N 1 2 230.355 4.035 50 0 BIAALO CCCCc1[nH+]c2ccccc2n1CCC(C)C ZINC000013809732 169028120 /nfs/dbraw/zinc/02/81/20/169028120.db2.gz WDTICWRPKCPPFU-UHFFFAOYSA-N 1 2 244.382 4.425 50 0 BIAALO CCCCc1[nH+]c2ccccc2n1CCCC ZINC000015821569 169027201 /nfs/dbraw/zinc/02/72/01/169027201.db2.gz WVERMUSHCUVARM-UHFFFAOYSA-N 1 2 230.355 4.179 50 0 BIAALO COc1ccc([NH2+][C@@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000032105468 368373436 /nfs/dbraw/zinc/37/34/36/368373436.db2.gz ACZKBVOMPHZHCA-NSHDSACASA-N 1 2 247.382 4.178 50 0 BIAALO COc1ccc([NH2+][C@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000032105470 368372535 /nfs/dbraw/zinc/37/25/35/368372535.db2.gz ACZKBVOMPHZHCA-LLVKDONJSA-N 1 2 247.382 4.178 50 0 BIAALO CC(C)c1cccc(C(C)C)c1-n1cc[nH+]c1 ZINC000032936460 384492967 /nfs/dbraw/zinc/49/29/67/384492967.db2.gz OWSXDWUAPKBLOI-UHFFFAOYSA-N 1 2 228.339 4.119 50 0 BIAALO Cc1[nH+]c2ccccc2n1C/C=C\c1ccccc1 ZINC000033316345 180101500 /nfs/dbraw/zinc/10/15/00/180101500.db2.gz ASNMRXAYAVNIHS-YFHOEESVSA-N 1 2 248.329 4.058 50 0 BIAALO CCCC[NH+](CCCC)c1ccccc1C ZINC000033961924 386435562 /nfs/dbraw/zinc/43/55/62/386435562.db2.gz WOQIWIYDKMIQQY-UHFFFAOYSA-N 1 2 219.372 4.402 50 0 BIAALO CC[C@@H](C)c1[nH+]c2ccccc2n1C(C)C ZINC000040417267 385285544 /nfs/dbraw/zinc/28/55/44/385285544.db2.gz OMAVSFCJQGALNH-LLVKDONJSA-N 1 2 216.328 4.131 50 0 BIAALO CC[C@H](C)c1[nH+]c2ccccc2n1C(C)C ZINC000040417268 385284327 /nfs/dbraw/zinc/28/43/27/385284327.db2.gz OMAVSFCJQGALNH-NSHDSACASA-N 1 2 216.328 4.131 50 0 BIAALO Cc1cccc(Nc2[nH+]ccc3ccccc32)c1 ZINC000048545505 368378530 /nfs/dbraw/zinc/37/85/30/368378530.db2.gz LLGLHRMZBJSVTL-UHFFFAOYSA-N 1 2 234.302 4.287 50 0 BIAALO CCC/C(=C\n1cc[nH+]c1)c1ccccc1Cl ZINC000068728510 384010795 /nfs/dbraw/zinc/01/07/95/384010795.db2.gz DYXGMRHQZNYYPK-ZRDIBKRKSA-N 1 2 246.741 4.335 50 0 BIAALO CCCCOc1ccccc1Oc1cc[nH+]cc1 ZINC000071773176 350131061 /nfs/dbraw/zinc/13/10/61/350131061.db2.gz APTHPOOPJHUPGL-UHFFFAOYSA-N 1 2 243.306 4.053 50 0 BIAALO c1ccc2c(c1)cccc2Oc1cc[nH+]cc1 ZINC000071773178 384177486 /nfs/dbraw/zinc/17/74/86/384177486.db2.gz NXFJPIDJXPXKMZ-UHFFFAOYSA-N 1 2 221.259 4.027 50 0 BIAALO c1ccc2cc(Oc3cc[nH+]cc3)ccc2c1 ZINC000071773181 385938538 /nfs/dbraw/zinc/93/85/38/385938538.db2.gz ULVCPZKPQCBYST-UHFFFAOYSA-N 1 2 221.259 4.027 50 0 BIAALO CC(C)[NH2+]c1ccc(N(C)c2ccccc2)cc1 ZINC000071774026 167143679 /nfs/dbraw/zinc/14/36/79/167143679.db2.gz IQGDXUJPUMQWFN-UHFFFAOYSA-N 1 2 240.350 4.275 50 0 BIAALO CCC/C(=C/n1cc[nH+]c1)c1ccccc1Cl ZINC000075249964 387372137 /nfs/dbraw/zinc/37/21/37/387372137.db2.gz DYXGMRHQZNYYPK-BENRWUELSA-N 1 2 246.741 4.335 50 0 BIAALO COc1ccc([NH2+]C(C)(C)CC(C)(C)C)cc1 ZINC000257355027 175148714 /nfs/dbraw/zinc/14/87/14/175148714.db2.gz JOFXLHOWPPAMKB-UHFFFAOYSA-N 1 2 235.371 4.322 50 0 BIAALO CC1=Nc2ccccc2/C1=C\C=C1C=C[NH+](C)C=C1 ZINC000334156978 135321784 /nfs/dbraw/zinc/32/17/84/135321784.db2.gz OLPXQEGZLREYGL-NVNXTCNLSA-N 1 2 248.329 4.075 50 0 BIAALO CC1=Nc2ccccc2/C1=C/C=C1C=C[NH+](C)C=C1 ZINC000334156979 135322300 /nfs/dbraw/zinc/32/23/00/135322300.db2.gz OLPXQEGZLREYGL-OVCLIPMQSA-N 1 2 248.329 4.075 50 0 BIAALO