smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)c(C)c1 ZINC000004337039 556404449 /nfs/dbraw/zinc/40/44/49/556404449.db2.gz MXHZHBIHXSDVMH-MRXNPFEDSA-N 0 3 426.539 -0.247 50 0 IBAAHN Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCN(C)C)c(C)c1 ZINC000004337042 556404561 /nfs/dbraw/zinc/40/45/61/556404561.db2.gz MXHZHBIHXSDVMH-INIZCTEOSA-N 0 3 426.539 -0.247 50 0 IBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(C)cc1 ZINC000004337392 556404474 /nfs/dbraw/zinc/40/44/74/556404474.db2.gz VOMPHDQAMKZQBX-QGZVFWFLSA-N 0 3 426.539 -0.084 50 0 IBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(C)cc1 ZINC000004337396 556404575 /nfs/dbraw/zinc/40/45/75/556404575.db2.gz VOMPHDQAMKZQBX-KRWDZBQOSA-N 0 3 426.539 -0.084 50 0 IBAAHN Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)c1 ZINC000004357586 556409386 /nfs/dbraw/zinc/40/93/86/556409386.db2.gz QXNFMYLCCSRSTJ-QGZVFWFLSA-N 0 3 426.539 -0.165 50 0 IBAAHN Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)c1 ZINC000004357589 556409414 /nfs/dbraw/zinc/40/94/14/556409414.db2.gz QXNFMYLCCSRSTJ-KRWDZBQOSA-N 0 3 426.539 -0.165 50 0 IBAAHN Cn1c2nc(N3CCNCC3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000004641215 556004946 /nfs/dbraw/zinc/00/49/46/556004946.db2.gz CSTODHRMIWIWEP-AWEZNQCLSA-N 0 3 448.911 -0.063 50 0 IBAAHN COc1ccc(OC[C@@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005220446 556037773 /nfs/dbraw/zinc/03/77/73/556037773.db2.gz XMLXKYSUFNEEHG-AWEZNQCLSA-N 0 3 446.508 -0.144 50 0 biogenic IBAAHN COc1ccc(OC[C@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005220456 556037795 /nfs/dbraw/zinc/03/77/95/556037795.db2.gz XMLXKYSUFNEEHG-CQSZACIVSA-N 0 3 446.508 -0.144 50 0 biogenic IBAAHN COc1ccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005358288 556047887 /nfs/dbraw/zinc/04/78/87/556047887.db2.gz YIBUPRRKJZEUHB-AWEZNQCLSA-N 0 3 444.492 -0.708 50 0 IBAAHN COc1ccc(OC[C@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005358298 556047918 /nfs/dbraw/zinc/04/79/18/556047918.db2.gz YIBUPRRKJZEUHB-CQSZACIVSA-N 0 3 444.492 -0.708 50 0 IBAAHN Cc1ccccc1OC[C@H](O)Cn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360282 556047905 /nfs/dbraw/zinc/04/79/05/556047905.db2.gz ZJNXYHGVGAVRPG-OAHLLOKOSA-N 0 3 428.493 -0.408 50 0 IBAAHN Cc1ccccc1OC[C@@H](O)Cn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360287 556047826 /nfs/dbraw/zinc/04/78/26/556047826.db2.gz ZJNXYHGVGAVRPG-HNNXBMFYSA-N 0 3 428.493 -0.408 50 0 IBAAHN Cn1c2nc(N3CCNCC3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000005360294 556047956 /nfs/dbraw/zinc/04/79/56/556047956.db2.gz CSTODHRMIWIWEP-CQSZACIVSA-N 0 3 448.911 -0.063 50 0 IBAAHN CCc1ccc(OC[C@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005360311 556047868 /nfs/dbraw/zinc/04/78/68/556047868.db2.gz MJYAZWAHYKQKGD-OAHLLOKOSA-N 0 3 428.493 -0.165 50 0 IBAAHN CCc1ccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005360316 556047942 /nfs/dbraw/zinc/04/79/42/556047942.db2.gz MJYAZWAHYKQKGD-HNNXBMFYSA-N 0 3 428.493 -0.165 50 0 IBAAHN COc1ccc(OC[C@@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005396472 556050454 /nfs/dbraw/zinc/05/04/54/556050454.db2.gz LGVRHWPNGGKFSV-ZDUSSCGKSA-N 0 3 432.481 -0.155 50 0 IBAAHN COc1ccc(OC[C@H](O)Cn2c(NCCN(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005396477 556050377 /nfs/dbraw/zinc/05/03/77/556050377.db2.gz LGVRHWPNGGKFSV-CYBMUJFWSA-N 0 3 432.481 -0.155 50 0 IBAAHN COc1ccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000006444838 556087931 /nfs/dbraw/zinc/08/79/31/556087931.db2.gz LRUXRWIHRNWCMG-ZDUSSCGKSA-N 0 3 430.465 -0.719 50 0 IBAAHN COc1ccc(OC[C@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000006444840 556088017 /nfs/dbraw/zinc/08/80/17/556088017.db2.gz LRUXRWIHRNWCMG-CYBMUJFWSA-N 0 3 430.465 -0.719 50 0 IBAAHN CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCCC3)C2)CC1 ZINC000008812162 569476579 /nfs/dbraw/zinc/47/65/79/569476579.db2.gz GLUQZEHGOVFBQA-QGZVFWFLSA-N 0 3 445.586 -0.071 50 0 IBAAHN Cc1cccc(OC[C@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009291112 569519833 /nfs/dbraw/zinc/51/98/33/569519833.db2.gz ORNANMLDALUHMR-OAHLLOKOSA-N 0 3 428.493 -0.408 50 0 IBAAHN Cc1cccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009291113 569519812 /nfs/dbraw/zinc/51/98/12/569519812.db2.gz ORNANMLDALUHMR-HNNXBMFYSA-N 0 3 428.493 -0.408 50 0 IBAAHN COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)cc1 ZINC000009576430 569548061 /nfs/dbraw/zinc/54/80/61/569548061.db2.gz UHPGRNFJJHUJCB-MRXNPFEDSA-N 0 3 428.511 -0.774 50 0 IBAAHN COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)cc1 ZINC000009576431 569548046 /nfs/dbraw/zinc/54/80/46/569548046.db2.gz UHPGRNFJJHUJCB-INIZCTEOSA-N 0 3 428.511 -0.774 50 0 IBAAHN COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)cc1C ZINC000009577424 568884136 /nfs/dbraw/zinc/88/41/36/568884136.db2.gz YZPZYMKYXIBZLP-QGZVFWFLSA-N 0 3 442.538 -0.465 50 0 IBAAHN COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)cc1C ZINC000009577427 569548180 /nfs/dbraw/zinc/54/81/80/569548180.db2.gz YZPZYMKYXIBZLP-KRWDZBQOSA-N 0 3 442.538 -0.465 50 0 IBAAHN Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCCN(C)C ZINC000009577650 569548201 /nfs/dbraw/zinc/54/82/01/569548201.db2.gz MPGSRHNHOQBFCF-MRXNPFEDSA-N 0 3 430.502 -0.335 50 0 IBAAHN Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@H]1CNC(=O)C(=O)NCCN(C)C ZINC000009577652 569548223 /nfs/dbraw/zinc/54/82/23/569548223.db2.gz MPGSRHNHOQBFCF-INIZCTEOSA-N 0 3 430.502 -0.335 50 0 IBAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009577684 569548230 /nfs/dbraw/zinc/54/82/30/569548230.db2.gz RVCLIEQYVQUMBX-OAHLLOKOSA-N 0 3 432.930 -0.129 50 0 IBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009577685 569548243 /nfs/dbraw/zinc/54/82/43/569548243.db2.gz RVCLIEQYVQUMBX-HNNXBMFYSA-N 0 3 432.930 -0.129 50 0 IBAAHN Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCN(C)C)ccc1F ZINC000009577834 569548257 /nfs/dbraw/zinc/54/82/57/569548257.db2.gz CVIRJDUBVAGPHN-MRXNPFEDSA-N 0 3 430.502 -0.335 50 0 IBAAHN Cc1cc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)ccc1F ZINC000009577836 569548254 /nfs/dbraw/zinc/54/82/54/569548254.db2.gz CVIRJDUBVAGPHN-INIZCTEOSA-N 0 3 430.502 -0.335 50 0 IBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000009600194 569551435 /nfs/dbraw/zinc/55/14/35/569551435.db2.gz JUEGGKXSVBGOLX-MRXNPFEDSA-N 0 3 430.502 -0.253 50 0 IBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000009600195 569551417 /nfs/dbraw/zinc/55/14/17/569551417.db2.gz JUEGGKXSVBGOLX-INIZCTEOSA-N 0 3 430.502 -0.253 50 0 IBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)cc1 ZINC000009600226 569551456 /nfs/dbraw/zinc/55/14/56/569551456.db2.gz NYBGHPDASRFDKH-QGZVFWFLSA-N 0 3 442.538 -0.384 50 0 IBAAHN CCN(CC)CCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)cc1 ZINC000009600227 569551423 /nfs/dbraw/zinc/55/14/23/569551423.db2.gz NYBGHPDASRFDKH-KRWDZBQOSA-N 0 3 442.538 -0.384 50 0 IBAAHN CCc1cccc(OC[C@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000010274021 569580287 /nfs/dbraw/zinc/58/02/87/569580287.db2.gz ADHSRAUPOFTTSK-MRXNPFEDSA-N 0 3 442.520 -0.154 50 0 IBAAHN CCc1cccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000010274022 569580298 /nfs/dbraw/zinc/58/02/98/569580298.db2.gz ADHSRAUPOFTTSK-INIZCTEOSA-N 0 3 442.520 -0.154 50 0 IBAAHN CCc1cccc(OC[C@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010274030 569580366 /nfs/dbraw/zinc/58/03/66/569580366.db2.gz AWLQUOLMXYFWSO-OAHLLOKOSA-N 0 3 428.493 -0.165 50 0 IBAAHN CCc1cccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010274032 569580338 /nfs/dbraw/zinc/58/03/38/569580338.db2.gz AWLQUOLMXYFWSO-HNNXBMFYSA-N 0 3 428.493 -0.165 50 0 IBAAHN Cn1c2nc(N3CCNCC3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000010274111 569580358 /nfs/dbraw/zinc/58/03/58/569580358.db2.gz ZVLZAWSHOSBHRS-ZDUSSCGKSA-N 0 3 434.884 -0.074 50 0 IBAAHN Cn1c2nc(N3CCNCC3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000010274112 569580329 /nfs/dbraw/zinc/58/03/29/569580329.db2.gz ZVLZAWSHOSBHRS-CYBMUJFWSA-N 0 3 434.884 -0.074 50 0 IBAAHN Cc1ccc(OC[C@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C ZINC000010385034 569154573 /nfs/dbraw/zinc/15/45/73/569154573.db2.gz XPOLPEGHIVZHAU-MRXNPFEDSA-N 0 3 442.520 -0.100 50 0 IBAAHN Cc1ccc(OC[C@@H](O)Cn2c(N3CCNCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C ZINC000010385038 569154587 /nfs/dbraw/zinc/15/45/87/569154587.db2.gz XPOLPEGHIVZHAU-INIZCTEOSA-N 0 3 442.520 -0.100 50 0 IBAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000012140249 521774643 /nfs/dbraw/zinc/77/46/43/521774643.db2.gz NTZTWXPODWOIIZ-HNNXBMFYSA-N 0 3 434.465 -0.504 50 0 IBAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000012140250 521774034 /nfs/dbraw/zinc/77/40/34/521774034.db2.gz NTZTWXPODWOIIZ-OAHLLOKOSA-N 0 3 434.465 -0.504 50 0 IBAAHN Cn1c2nc(N3CCNCC3)n(C[C@@H](O)COc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000016839399 569162978 /nfs/dbraw/zinc/16/29/78/569162978.db2.gz CWXOIKPOEJIVGJ-CYBMUJFWSA-N 0 3 448.911 -0.063 50 0 IBAAHN Cn1c2nc(N3CCNCC3)n(C[C@H](O)COc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000016839401 569163031 /nfs/dbraw/zinc/16/30/31/569163031.db2.gz CWXOIKPOEJIVGJ-ZDUSSCGKSA-N 0 3 448.911 -0.063 50 0 IBAAHN CCN1CCN(CCNC(=O)C2=C(C)C(=O)OC23CCN(S(=O)(=O)CC)CC3)CC1 ZINC000020581838 521682271 /nfs/dbraw/zinc/68/22/71/521682271.db2.gz KTMXGZZQCDKRIJ-UHFFFAOYSA-N 0 3 442.582 -0.202 50 0 biogenic IBAAHN CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCCC3)C2)CC1 ZINC000020687079 520955580 /nfs/dbraw/zinc/95/55/80/520955580.db2.gz GLUQZEHGOVFBQA-KRWDZBQOSA-N 0 3 445.586 -0.071 50 0 IBAAHN CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CCN(C)CC1 ZINC000021887749 521663452 /nfs/dbraw/zinc/66/34/52/521663452.db2.gz BXQYFHOXMDPMIK-UHFFFAOYSA-N 0 3 442.582 -0.202 50 0 biogenic IBAAHN O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000022914644 526770190 /nfs/dbraw/zinc/77/01/90/526770190.db2.gz DXMQAVXVVWWCGK-OAQYLSRUSA-N 0 3 429.565 -0.147 50 0 IBAAHN O=C(CN1CCN(CC(=O)N2CCOCC2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000022914650 526769289 /nfs/dbraw/zinc/76/92/89/526769289.db2.gz DXMQAVXVVWWCGK-NRFANRHFSA-N 0 3 429.565 -0.147 50 0 IBAAHN COc1cc(CN2CCN(CCC(N)=O)CC2)ccc1OC[C@@H](O)CN1CCOCC1 ZINC000023359136 1071289912 /nfs/dbraw/zinc/28/99/12/1071289912.db2.gz MLCMRWBYKGDSPQ-IBGZPJMESA-N 0 3 436.553 -0.240 50 0 IBAAHN COc1cc(CN2CCN(CCC(N)=O)CC2)ccc1OC[C@H](O)CN1CCOCC1 ZINC000023359139 1071289787 /nfs/dbraw/zinc/28/97/87/1071289787.db2.gz MLCMRWBYKGDSPQ-LJQANCHMSA-N 0 3 436.553 -0.240 50 0 IBAAHN Cc1noc(C)c1S(=O)(=O)N1CCN(CN2C(=O)NC3(CCN(C)CC3)C2=O)CC1 ZINC000023702452 557107962 /nfs/dbraw/zinc/10/79/62/557107962.db2.gz QESUHNGOLMMACH-UHFFFAOYSA-N 0 3 440.526 -0.429 50 0 IBAAHN COCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c(NS(C)(=O)=O)c1 ZINC000033033154 556713788 /nfs/dbraw/zinc/71/37/88/556713788.db2.gz 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Cn1c2c(ccn2CC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)c(=O)n(C)c1=O ZINC000035457295 527092240 /nfs/dbraw/zinc/09/22/40/527092240.db2.gz HLLCOHFOXQAYPQ-UHFFFAOYSA-N 0 3 430.509 -0.629 50 0 IBAAHN CN1CCN(CCN(CCC(=O)N2CCNCC2)S(=O)(=O)c2cccs2)CC1 ZINC000045945352 557553999 /nfs/dbraw/zinc/55/39/99/557553999.db2.gz VGLHCMQTOYRLQB-UHFFFAOYSA-N 0 3 429.612 -0.192 50 0 IBAAHN Cc1ccc(C)c(S(=O)(=O)N(CCN2CCN(C)CC2)CC(=O)N2CCNCC2)c1 ZINC000045974792 557556577 /nfs/dbraw/zinc/55/65/77/557556577.db2.gz QFZKJZHQWKLEJN-UHFFFAOYSA-N 0 3 437.610 -0.027 50 0 IBAAHN CCc1ccc(S(=O)(=O)N(CCN2CCN(C)CC2)CC(=O)N2CCNCC2)cc1 ZINC000045974796 557556624 /nfs/dbraw/zinc/55/66/24/557556624.db2.gz KADVXNHHMANRKP-UHFFFAOYSA-N 0 3 437.610 -0.081 50 0 IBAAHN COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)C3(N)CC3)C[C@@H]1NC2=O ZINC000952865729 1074122110 /nfs/dbraw/zinc/12/21/10/1074122110.db2.gz RCVJQWJUERMSSK-YJBOKZPZSA-N 0 3 442.476 -0.304 50 0 IBAAHN