smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(N3CCNCC3)n(C[C@H](O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000002701984 206429827 /nfs/dbraw/zinc/42/98/27/206429827.db2.gz APVZZUCDHIVCBK-AWEZNQCLSA-N 0 3 384.440 -0.423 50 0 GBAAHN Cn1c2nc(N3CCNCC3)n(C[C@@H](O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000002701986 570505518 /nfs/dbraw/zinc/50/55/18/570505518.db2.gz APVZZUCDHIVCBK-CQSZACIVSA-N 0 3 384.440 -0.423 50 0 GBAAHN CCN(CC)CCOC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000004336475 570369512 /nfs/dbraw/zinc/36/95/12/570369512.db2.gz LIVMDPJVEVUASE-UYTYNIKBSA-N 0 3 398.456 -0.603 50 0 GBAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000004337234 570672315 /nfs/dbraw/zinc/67/23/15/570672315.db2.gz ATPCTSGUYMWDDC-OAHLLOKOSA-N 0 3 392.412 -0.992 50 0 GBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000004337240 570672050 /nfs/dbraw/zinc/67/20/50/570672050.db2.gz ATPCTSGUYMWDDC-HNNXBMFYSA-N 0 3 392.412 -0.992 50 0 GBAAHN Cc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)cc1 ZINC000004337409 570672729 /nfs/dbraw/zinc/67/27/29/570672729.db2.gz YQGUKWWCDHQCFR-OAHLLOKOSA-N 0 3 398.485 -0.864 50 0 GBAAHN Cc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCN(C)C)cc1 ZINC000004337415 211543888 /nfs/dbraw/zinc/54/38/88/211543888.db2.gz YQGUKWWCDHQCFR-HNNXBMFYSA-N 0 3 398.485 -0.864 50 0 GBAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1 ZINC000004357266 570696978 /nfs/dbraw/zinc/69/69/78/570696978.db2.gz FIXFJKQVWAJPTC-OAHLLOKOSA-N 0 3 398.485 -0.782 50 0 GBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1 ZINC000004357269 570696855 /nfs/dbraw/zinc/69/68/55/570696855.db2.gz FIXFJKQVWAJPTC-HNNXBMFYSA-N 0 3 398.485 -0.782 50 0 GBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000004554410 204053442 /nfs/dbraw/zinc/05/34/42/204053442.db2.gz LHASHVDVMDQTPR-HNNXBMFYSA-N 0 3 392.456 -0.417 50 0 GBAAHN CN(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000004554412 204052884 /nfs/dbraw/zinc/05/28/84/204052884.db2.gz LHASHVDVMDQTPR-OAHLLOKOSA-N 0 3 392.456 -0.417 50 0 GBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000004569467 530076139 /nfs/dbraw/zinc/07/61/39/530076139.db2.gz LTIQLLYDSREFSX-LBPRGKRZSA-N 0 3 388.515 -0.305 50 0 GBAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000004569469 530075974 /nfs/dbraw/zinc/07/59/74/530075974.db2.gz LTIQLLYDSREFSX-GFCCVEGCSA-N 0 3 388.515 -0.305 50 0 GBAAHN Cn1c2[nH]c(N3CCC(C(N)=O)(N4CCCCC4)CC3)nc2c(=O)n(C)c1=O ZINC000004818596 204077892 /nfs/dbraw/zinc/07/78/92/204077892.db2.gz YSXRSYKNPWRQJP-UHFFFAOYSA-N 0 3 389.460 -0.730 50 0 GBAAHN COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C(=O)NCCN(C)C ZINC000005339912 570661979 /nfs/dbraw/zinc/66/19/79/570661979.db2.gz HZUFQVULNVONAF-UHFFFAOYSA-N 0 3 384.458 -0.149 50 0 GBAAHN Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CCC(C(N)=O)CC1 ZINC000007425507 570841821 /nfs/dbraw/zinc/84/18/21/570841821.db2.gz APNWQKYFOHCADS-UHFFFAOYSA-N 0 3 387.444 -0.510 50 0 GBAAHN CN(C)Cc1ccc(CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1 ZINC000012603272 570887252 /nfs/dbraw/zinc/88/72/52/570887252.db2.gz NJQYYIRITLNFSP-UHFFFAOYSA-N 0 3 384.440 -0.188 50 0 GBAAHN O=C(Cn1nnnc1CN1CCOCC1)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000020205185 570247640 /nfs/dbraw/zinc/24/76/40/570247640.db2.gz VIJIRAATIZJZPH-QGZVFWFLSA-N 0 3 385.472 -0.104 50 0 GBAAHN O=C(Cn1nnnc1CN1CCOCC1)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000020205190 207181471 /nfs/dbraw/zinc/18/14/71/207181471.db2.gz VIJIRAATIZJZPH-KRWDZBQOSA-N 0 3 385.472 -0.104 50 0 GBAAHN CC1=NN(CCN2CCN(C)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C ZINC000020713657 210355277 /nfs/dbraw/zinc/35/52/77/210355277.db2.gz SAKHRRDJNYJSEQ-CYBMUJFWSA-N 0 3 388.476 -0.562 50 0 GBAAHN CC1=NN(CCN2CCN(C)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C ZINC000020713661 210356418 /nfs/dbraw/zinc/35/64/18/210356418.db2.gz SAKHRRDJNYJSEQ-ZDUSSCGKSA-N 0 3 388.476 -0.562 50 0 GBAAHN CN(C)S(=O)(=O)N1CCC(C(=O)NCCCN2CCN(C)CC2)CC1 ZINC000020818927 207214669 /nfs/dbraw/zinc/21/46/69/207214669.db2.gz QXHAAHKDBDPNPQ-UHFFFAOYSA-N 0 3 375.539 -0.742 50 0 GBAAHN CC1=C(C(=O)NCCN2CCCC2)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000021887564 207241246 /nfs/dbraw/zinc/24/12/46/207241246.db2.gz QWBOARFZQCRURX-UHFFFAOYSA-N 0 3 385.486 -0.134 50 0 biogenic GBAAHN COc1ccc([C@H](CNC(=O)C(=O)NCCN(C)C)N2CCN(C)CC2)cc1 ZINC000022778486 570547450 /nfs/dbraw/zinc/54/74/50/570547450.db2.gz GUYVAPORVYKDTL-SFHVURJKSA-N 0 3 391.516 -0.222 50 0 GBAAHN COc1ccc([C@@H](CNC(=O)C(=O)NCCN(C)C)N2CCN(C)CC2)cc1 ZINC000022778492 570547389 /nfs/dbraw/zinc/54/73/89/570547389.db2.gz GUYVAPORVYKDTL-GOSISDBHSA-N 0 3 391.516 -0.222 50 0 GBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCN(C)CC1 ZINC000022778619 570547441 /nfs/dbraw/zinc/54/74/41/570547441.db2.gz YGRQZCGELGOPCQ-KRWDZBQOSA-N 0 3 379.480 -0.092 50 0 GBAAHN CN(C)CCNC(=O)C(=O)NC[C@H](c1ccc(F)cc1)N1CCN(C)CC1 ZINC000022778624 570547334 /nfs/dbraw/zinc/54/73/34/570547334.db2.gz YGRQZCGELGOPCQ-QGZVFWFLSA-N 0 3 379.480 -0.092 50 0 GBAAHN CC(C)NC(=O)CN1CCN(CN2C(=O)NC3(CCN(C)CC3)C2=O)CC1 ZINC000022935281 570338336 /nfs/dbraw/zinc/33/83/36/570338336.db2.gz NFUFXEWRJINBHT-UHFFFAOYSA-N 0 3 380.493 -0.898 50 0 GBAAHN COCCn1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCN(C)C)ccc21 ZINC000033024014 570652685 /nfs/dbraw/zinc/65/26/85/570652685.db2.gz JPIUDZUDODDYTB-UHFFFAOYSA-N 0 3 398.489 -0.624 50 0 GBAAHN CCn1c(=O)cc(C(=O)NCCN2CCCC2)c2c(=O)n(CC)c(=O)n(C)c21 ZINC000035422348 570354372 /nfs/dbraw/zinc/35/43/72/570354372.db2.gz DYUUQGPNWHRSQD-UHFFFAOYSA-N 0 3 389.456 -0.273 50 0 GBAAHN Cn1c(N2CCNCC2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C ZINC000036693384 570791866 /nfs/dbraw/zinc/79/18/66/570791866.db2.gz HFBYSPHVBYYPRJ-UHFFFAOYSA-N 0 3 382.424 -0.274 50 0 GBAAHN Cc1nnnn1-c1cccc(NC(=O)C(=O)NCCCN2CCN(C)CC2)c1 ZINC000044892704 570980820 /nfs/dbraw/zinc/98/08/20/570980820.db2.gz JGZMKASGSFPVET-UHFFFAOYSA-N 0 3 386.460 -0.337 50 0 GBAAHN CN1CCN(CCCNC(=O)C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)CC1 ZINC000044917561 570983121 /nfs/dbraw/zinc/98/31/21/570983121.db2.gz SUSRMRDCENKYTH-UHFFFAOYSA-N 0 3 389.456 -0.266 50 0 GBAAHN CCS(=O)(=O)N(CCCN1CCN(C)CC1)CCC(=O)N1CCNCC1 ZINC000045945031 205100337 /nfs/dbraw/zinc/10/03/37/205100337.db2.gz JCGXWRUXSKUWEL-UHFFFAOYSA-N 0 3 389.566 -0.903 50 0 GBAAHN Cn1c2ccc(NC(=O)C(=O)NCCCN3CCN(C)CC3)cc2n(C)c1=O ZINC000050148627 205129919 /nfs/dbraw/zinc/12/99/19/205129919.db2.gz YWFMSEMYOSXUSV-UHFFFAOYSA-N 0 3 388.472 -0.431 50 0 GBAAHN CN1CCN(CCCNC(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)CC1 ZINC000064950299 222089496 /nfs/dbraw/zinc/08/94/96/222089496.db2.gz AHAAYIVAZXZARH-UHFFFAOYSA-N 0 3 379.486 -0.334 50 0 GBAAHN CS(=O)(=O)N1CCO[C@H](Cn2cnc3sc4c(c3c2=O)CCNC4)C1 ZINC000065494607 210997040 /nfs/dbraw/zinc/99/70/40/210997040.db2.gz MIKZIUDBNTUKTM-SNVBAGLBSA-N 0 3 384.483 -0.236 50 0 GBAAHN CS(=O)(=O)N1CCO[C@@H](Cn2cnc3sc4c(c3c2=O)CCNC4)C1 ZINC000065494611 222131226 /nfs/dbraw/zinc/13/12/26/222131226.db2.gz MIKZIUDBNTUKTM-JTQLQIEISA-N 0 3 384.483 -0.236 50 0 GBAAHN COCCN1CCC[C@@](O)(CN2CCN(c3cc(C)nc(N)n3)CC2)C1=O ZINC000067514112 570781125 /nfs/dbraw/zinc/78/11/25/570781125.db2.gz NGVXSPFUTADRLZ-GOSISDBHSA-N 0 3 378.477 -0.511 50 0 GBAAHN COCCN1CCC[C@](O)(CN2CCN(c3cc(C)nc(N)n3)CC2)C1=O ZINC000067514114 211011492 /nfs/dbraw/zinc/01/14/92/211011492.db2.gz NGVXSPFUTADRLZ-SFHVURJKSA-N 0 3 378.477 -0.511 50 0 GBAAHN CNC(=O)[C@@H]1C[C@H](n2cc(C[N-]S(=O)(=O)c3cc(C)ccc3F)nn2)C[NH2+]1 ZINC000067515397 222148564 /nfs/dbraw/zinc/14/85/64/222148564.db2.gz MWASPSWJWRCLEI-JSGCOSHPSA-N 0 3 396.448 -0.147 50 0 GBAAHN CNC(=O)[C@@H]1C[C@H](n2cc(C[N-]S(=O)(=O)c3ccc(C)cc3F)nn2)C[NH2+]1 ZINC000067714109 222156210 /nfs/dbraw/zinc/15/62/10/222156210.db2.gz JGWXDXSLMVVNRY-JSGCOSHPSA-N 0 3 396.448 -0.147 50 0 GBAAHN CCn1c(=O)n(CCN(C)C)nc1[C@@H]1CCCN(C(=O)c2c[nH]c(=O)cn2)C1 ZINC000067724830 570788537 /nfs/dbraw/zinc/78/85/37/570788537.db2.gz VRSYQWSLYDATBC-CYBMUJFWSA-N 0 3 389.460 -0.271 50 0 GBAAHN CCn1c(=O)n(CCN(C)C)nc1[C@H]1CCCN(C(=O)c2c[nH]c(=O)cn2)C1 ZINC000067724832 222156263 /nfs/dbraw/zinc/15/62/63/222156263.db2.gz VRSYQWSLYDATBC-ZDUSSCGKSA-N 0 3 389.460 -0.271 50 0 GBAAHN CCn1c([C@@H]2CCCN(C(=O)c3cc(N)n[nH]3)C2)nn(CCN(C)C)c1=O ZINC000067726625 205255971 /nfs/dbraw/zinc/25/59/71/205255971.db2.gz DKCAXZOWJDPIBW-GFCCVEGCSA-N 0 3 376.465 -0.049 50 0 GBAAHN CCn1c([C@H]2CCCN(C(=O)c3cc(N)n[nH]3)C2)nn(CCN(C)C)c1=O ZINC000067726628 570788408 /nfs/dbraw/zinc/78/84/08/570788408.db2.gz DKCAXZOWJDPIBW-LBPRGKRZSA-N 0 3 376.465 -0.049 50 0 GBAAHN O=C(CNC[C@@]1(O)CCCN(CCCc2ccccc2)C1=O)N1CCNCC1 ZINC000067772731 570790712 /nfs/dbraw/zinc/79/07/12/570790712.db2.gz HKHZTZODVDPWBR-NRFANRHFSA-N 0 3 388.512 -0.006 50 0 GBAAHN O=C(CNC[C@]1(O)CCCN(CCCc2ccccc2)C1=O)N1CCNCC1 ZINC000067772733 205259553 /nfs/dbraw/zinc/25/95/53/205259553.db2.gz HKHZTZODVDPWBR-OAQYLSRUSA-N 0 3 388.512 -0.006 50 0 GBAAHN Cc1cn(CC(=O)N[C@@H](c2nnc3n2CCNCC3)C(C)C)c(=O)[nH]c1=O ZINC000067850220 222163523 /nfs/dbraw/zinc/16/35/23/222163523.db2.gz QYKFIDMBFLAYQC-CQSZACIVSA-N 0 3 375.433 -0.904 50 0 GBAAHN Cc1cn(CC(=O)N[C@H](c2nnc3n2CCNCC3)C(C)C)c(=O)[nH]c1=O ZINC000067850222 570794225 /nfs/dbraw/zinc/79/42/25/570794225.db2.gz QYKFIDMBFLAYQC-AWEZNQCLSA-N 0 3 375.433 -0.904 50 0 GBAAHN O=C(CCc1ccccc1)N[C@H]1CN[C@H](C(=O)N2CCS(=O)(=O)CC2)C1 ZINC000067878505 205266104 /nfs/dbraw/zinc/26/61/04/205266104.db2.gz OXQDDHWMQGYBDE-CVEARBPZSA-N 0 3 379.482 -0.277 50 0 GBAAHN CNC(=O)[C@@H]1C[C@@H](n2cc(C[N-]S(=O)(=O)c3ccc(C)cc3F)nn2)C[NH2+]1 ZINC000067973831 570798957 /nfs/dbraw/zinc/79/89/57/570798957.db2.gz JGWXDXSLMVVNRY-OCCSQVGLSA-N 0 3 396.448 -0.147 50 0 GBAAHN CN(C)S(=O)(=O)N1CCC(N2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000071747143 205290243 /nfs/dbraw/zinc/29/02/43/205290243.db2.gz RSNXFAPURUQOIY-HNNXBMFYSA-N 0 3 388.534 -0.172 50 0 GBAAHN CN(C)S(=O)(=O)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000071747144 570845136 /nfs/dbraw/zinc/84/51/36/570845136.db2.gz RSNXFAPURUQOIY-OAHLLOKOSA-N 0 3 388.534 -0.172 50 0 GBAAHN Cn1c(=O)[nH]cc(CC(=O)N2CCC3(CC2)c2ccccc2[C@@H](N)[C@@H]3O)c1=O ZINC000072144648 211074833 /nfs/dbraw/zinc/07/48/33/211074833.db2.gz DUWDOIRQJWLFFL-SJORKVTESA-N 0 3 384.436 -0.449 50 0 GBAAHN N[C@@H]1c2ccccc2C2(CCN(C(=O)c3c[nH]nc3-n3cnnn3)CC2)[C@H]1O ZINC000072162258 570875551 /nfs/dbraw/zinc/87/55/51/570875551.db2.gz MWBXHYRDIZIFSG-CABCVRRESA-N 0 3 380.412 -0.066 50 0 GBAAHN NC(=O)NC(=O)CCN1CCN(CCC(=O)NC(N)=O)C2(CCCCC2)C1 ZINC000072308694 222223403 /nfs/dbraw/zinc/22/34/03/222223403.db2.gz QSELHOVUZVLUQB-UHFFFAOYSA-N 0 3 382.465 -0.523 50 0 GBAAHN CC(C)[NH+]1CCC(N2CCN(C(=O)c3cc(=O)[n-]c(=O)[nH]3)C[C@@H]2CCO)CC1 ZINC000072419832 211115913 /nfs/dbraw/zinc/11/59/13/211115913.db2.gz WKZLGQVSBFYZCU-HNNXBMFYSA-N 0 3 393.488 -0.143 50 0 GBAAHN CC(C)[NH+]1CCC(N2CCN(C(=O)c3cc(=O)[n-]c(=O)[nH]3)C[C@H]2CCO)CC1 ZINC000072419833 222257208 /nfs/dbraw/zinc/25/72/08/222257208.db2.gz WKZLGQVSBFYZCU-OAHLLOKOSA-N 0 3 393.488 -0.143 50 0 GBAAHN 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