assay_uid stringlengths 9 15 | positive_smiles stringlengths 2 615 | positive_smiles_hash stringlengths 64 64 | negative_smiles listlengths 7 7 | negative_smiles_hashes listlengths 7 7 | example_weight float32 1 1.71 |
|---|---|---|---|---|---|
chembl:1301544 | NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl | c3233d57fbf0755599b2d0896b659de1a9766637228440263058e9f6a13316ea | [
"CC(=O)N(/C=C\\C=C\\C=C1/Sc2ccccc2C1=O)c1ccccc1",
"N#Cc1c(-c2ccc(-c3no[n+]([O-])c3C#N)cc2)no[n+]1[O-]",
"O=C(CCc1nnc2ccc(NCc3ccco3)nn12)Nc1cc(F)ccc1F",
"CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cc(-c2ccco2)nc2ccccc12",
"Cc1ccc(/C=C/C(=O)N2CCc3ccccc32)o1",
"O=C(NN=C1C(=O)c2cccc3cccc1c23)c1ccc(Cl)cc1",
"CS(=O)(=O)N1N... | [
"4dae459d2246058150ff33230b67d578ffc2d092718c4ee728cb0e33ab3fb5d3",
"cc4448aa53927ba9613a231bdaa3916123d0521a53c0f696fab565291a0edc76",
"31924f7193b67228dda225f217e83e6f403fc244eb9af69e6741c0f639053c4f",
"7041c0a0b04472cb952281f41d6d3f3ac5f915ff5954c9df8061369074894691",
"0db86787a70616317bc2f8ad612b945cc2a... | 1.357366 |
chembl:1301544 | NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl | c3233d57fbf0755599b2d0896b659de1a9766637228440263058e9f6a13316ea | [
"O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1",
"COc1ccc(-c2c(C(F)(F)F)[nH]n3c(=O)cc(-c4ccccc4)nc23)cc1",
"Oc1ccc(NCc2ccc(OCc3ccccc3Cl)cc2)cc1",
"CCS(=O)(=O)C1=NN2C(=N)/C(=C\\c3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C(=O)N=C2S1",
"COC(=O)COc1ccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)cc1",
"CCn1ncc(-c2ccnc3cc(C(=O)O)nn23... | [
"0760e097593d0d30827f3bdb056a167431161121c12cc6794befdd72a303204c",
"3531a2ee087c0eb813762369ba41362f0ab959ead0613178fb2770c6e608c36c",
"e3a2bc1a9423e6061bc59caf3ee34380371ef4e7f1129423bc3fed6a5e4ea125",
"cb2282c8cbfa37d1ba7d09c6a5a47f376fc7f1f2312b4da68a29c7e4cfe9c0cb",
"ab8937e2a5016e41e17253f2998122d5958... | 1.357366 |
chembl:1301544 | O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/C=C/c3ccco3)C2=O)ccc1Cl | fca30414c2d36f0478f3229085ccd760860ffb5e55ff1db6c91c4ff63852651b | [
"O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1",
"COc1ccc(-c2c(C(F)(F)F)[nH]n3c(=O)cc(-c4ccccc4)nc23)cc1",
"Oc1ccc(NCc2ccc(OCc3ccccc3Cl)cc2)cc1",
"CCS(=O)(=O)C1=NN2C(=N)/C(=C\\c3ccc(OCCOc4cccc(OC)c4)c(OC)c3)C(=O)N=C2S1",
"COC(=O)COc1ccc(C2Nc3c(Cl)ccc(C(=O)O)c3C3C=CCC32)cc1",
"CCn1ncc(-c2ccnc3cc(C(=O)O)nn23... | [
"0760e097593d0d30827f3bdb056a167431161121c12cc6794befdd72a303204c",
"3531a2ee087c0eb813762369ba41362f0ab959ead0613178fb2770c6e608c36c",
"e3a2bc1a9423e6061bc59caf3ee34380371ef4e7f1129423bc3fed6a5e4ea125",
"cb2282c8cbfa37d1ba7d09c6a5a47f376fc7f1f2312b4da68a29c7e4cfe9c0cb",
"ab8937e2a5016e41e17253f2998122d5958... | 1.355698 |
chembl:1301544 | O=C(O)c1cc(N2N=C(C(F)(F)F)/C(=C/C=C/c3ccco3)C2=O)ccc1Cl | fca30414c2d36f0478f3229085ccd760860ffb5e55ff1db6c91c4ff63852651b | [
"NCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCCC(C(N)=O)NC1=O",
"O=C(N=CCc1ccco1)NCc1ccccc1",
"Cc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)[nH]n1",
"O=C(O)c1ccc(S(=O)(=O)N=C2CC(=Nc3ccccc3F)C(=O)c3ccccc32)cc1",
"Cc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]",
"Cc1nnc(NC(=O)CSCc2cc(=O)c3ccccc3[nH]2)s1",
"Cc1... | [
"3fd95c7a45eb6d86c10c35777596954b698d344fc8936e165e285c85f3729fa1",
"bf162da5e6b6146cb0a7a30b64ff0208a51f9f4f9c3c2a842e885b9c1bb41228",
"12b2204ef3d79768ecc9ae3bc1db549740ed62455e529d0a5b2e87a7c3c25547",
"13f047b001d0bf69d41658fd0c78b27559cf9012e48e0db6a41e4e51d540ef4e",
"254100fbcfb6617a3c5ee80880104ff2d05... | 1.355698 |
chembl:1301544 | N#CC(=Cc1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1 | 0f3d225493f873388abc9f70d00b9e5e36e0baea01f483b77f4a6288de4c72f5 | [
"NCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])cc(I)c2OCCC(C(N)=O)NC1=O",
"O=C(N=CCc1ccco1)NCc1ccccc1",
"Cc1cc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)[nH]n1",
"O=C(O)c1ccc(S(=O)(=O)N=C2CC(=Nc3ccccc3F)C(=O)c3ccccc32)cc1",
"Cc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]",
"Cc1nnc(NC(=O)CSCc2cc(=O)c3ccccc3[nH]2)s1",
"Cc1... | [
"3fd95c7a45eb6d86c10c35777596954b698d344fc8936e165e285c85f3729fa1",
"bf162da5e6b6146cb0a7a30b64ff0208a51f9f4f9c3c2a842e885b9c1bb41228",
"12b2204ef3d79768ecc9ae3bc1db549740ed62455e529d0a5b2e87a7c3c25547",
"13f047b001d0bf69d41658fd0c78b27559cf9012e48e0db6a41e4e51d540ef4e",
"254100fbcfb6617a3c5ee80880104ff2d05... | 1.355698 |
chembl:1301544 | N#CC(=Cc1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1 | 0f3d225493f873388abc9f70d00b9e5e36e0baea01f483b77f4a6288de4c72f5 | [
"N#C/C(=C\\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1",
"COc1ccc(OCCn2nnc3sc4c(c3c2=O)CCCC4)cc1",
"COc1cc(C2c3c([nH]c(N)nc3=O)N=C3c4ccccc4C(=O)C32)ccc1O",
"O=C(CSc1nc2ccccc2[nH]1)NC1CCCC1",
"N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c(=O)cc(O)[nH]c12",
"COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1",
"... | [
"a67251cfc3873fef4c1d96530f10cbc0972d6ad404dde57fad60cf60e59ced49",
"1ccaee0e00c7b6914e9f662dd652a8cf9d7b52a4b406f52e0a53aba853a2531e",
"8e1085174c9d72485a49a19f5e09df2a36e2ce00eca5f5254ec3f20fc172398b",
"d2cd41927ce43b280e8cfc5e95900d83d9a3feeafd4c0d11b3d9a13244f66195",
"b8c7e861b9fc61f4599796061774ca84ec5... | 1.355698 |
chembl:1301544 | O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1 | 01a9a1f710abea4befcbb7b984f07cfbae3e2c75b6393411f1e5d9552b1c47bd | [
"N#C/C(=C\\c1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)Nc1cccc(C(=O)O)c1",
"COc1ccc(OCCn2nnc3sc4c(c3c2=O)CCCC4)cc1",
"COc1cc(C2c3c([nH]c(N)nc3=O)N=C3c4ccccc4C(=O)C32)ccc1O",
"O=C(CSc1nc2ccccc2[nH]1)NC1CCCC1",
"N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c(=O)cc(O)[nH]c12",
"COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1",
"... | [
"a67251cfc3873fef4c1d96530f10cbc0972d6ad404dde57fad60cf60e59ced49",
"1ccaee0e00c7b6914e9f662dd652a8cf9d7b52a4b406f52e0a53aba853a2531e",
"8e1085174c9d72485a49a19f5e09df2a36e2ce00eca5f5254ec3f20fc172398b",
"d2cd41927ce43b280e8cfc5e95900d83d9a3feeafd4c0d11b3d9a13244f66195",
"b8c7e861b9fc61f4599796061774ca84ec5... | 1.354032 |
chembl:1301544 | O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1ccco1 | 01a9a1f710abea4befcbb7b984f07cfbae3e2c75b6393411f1e5d9552b1c47bd | [
"O=C(CCc1nc2c3ccccc3nc(SCC(=O)NCc3ccco3)n2c1O)NCc1ccco1",
"COc1ccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1",
"COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1",
"O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O",
"O=C(NCc1ccco1)c1c2c(nc3ccccc13)CCC2",
"O=C(O)CCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1... | [
"e09041834a5302157a4c872fedef36c5ac16ae93bf038c09d20987c5b31e2b55",
"8ffd4341bd76cbb3c55bde8c674b96e61f0fa6afd38e888b9a14e50e4071cbe6",
"dbfbc3a02c67c93b753a9654f3052bf8e4f63a8aa2f0018a423dc64d2be8186e",
"5ecea8df3978ddd0ecaeaadcc00914d7a4c63b27f75a67f556d9e7e978b1491f",
"fd520d53391392999411823ec1d5205cea0... | 1.354032 |
chembl:1301544 | CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 | 1b22f8bebe95c89eebb3aa37bbac674c17a1024d07c15e7f3838cec6f13b97e9 | [
"O=C(CCc1nc2c3ccccc3nc(SCC(=O)NCc3ccco3)n2c1O)NCc1ccco1",
"COc1ccc(OCCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1",
"COc1ccc(-c2csc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)n2)cc1",
"O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O",
"O=C(NCc1ccco1)c1c2c(nc3ccccc13)CCC2",
"O=C(O)CCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1... | [
"e09041834a5302157a4c872fedef36c5ac16ae93bf038c09d20987c5b31e2b55",
"8ffd4341bd76cbb3c55bde8c674b96e61f0fa6afd38e888b9a14e50e4071cbe6",
"dbfbc3a02c67c93b753a9654f3052bf8e4f63a8aa2f0018a423dc64d2be8186e",
"5ecea8df3978ddd0ecaeaadcc00914d7a4c63b27f75a67f556d9e7e978b1491f",
"fd520d53391392999411823ec1d5205cea0... | 1.354032 |
chembl:1301544 | CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 | 1b22f8bebe95c89eebb3aa37bbac674c17a1024d07c15e7f3838cec6f13b97e9 | [
"CC(=N)C(C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1",
"COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)C4CCCCC4)c(=O)c3c2)c1",
"COc1ccccc1Nc1cc2cc(Br)ccc2c(=O)[nH]1",
"CC(C=Cc1ccco1)=NNC(=O)c1cc(Cl)ccc1O",
"C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCCCCO)C2)cc1",
"CCCCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1",
... | [
"bd5147e6e19ce45a5b4d3593a19daf1c525a6149b5b57603450f06995d95efbf",
"89b5fd9a6ae0be7342032e1446ba25b97bf65dce1e73805f1c57bb922506a81d",
"b98ae0f877d84db9581d0db29be1d18d0b03242a1ff75b505ef4e8072a8c7ab3",
"e1d9fcbf1f0815eb92402b344c23896075ef8ddcb66f17eef7ab998098fc5d23",
"22f1e78c7e867e8254423eab7cf51590e02... | 1.354032 |
chembl:1301544 | O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12 | 39601cc234351bfeddb3d3a41c034505f66150bdc41f67620bbbdbfdfbb99b3e | [
"CC(=N)C(C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1",
"COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)C4CCCCC4)c(=O)c3c2)c1",
"COc1ccccc1Nc1cc2cc(Br)ccc2c(=O)[nH]1",
"CC(C=Cc1ccco1)=NNC(=O)c1cc(Cl)ccc1O",
"C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCCCCO)C2)cc1",
"CCCCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1",
... | [
"bd5147e6e19ce45a5b4d3593a19daf1c525a6149b5b57603450f06995d95efbf",
"89b5fd9a6ae0be7342032e1446ba25b97bf65dce1e73805f1c57bb922506a81d",
"b98ae0f877d84db9581d0db29be1d18d0b03242a1ff75b505ef4e8072a8c7ab3",
"e1d9fcbf1f0815eb92402b344c23896075ef8ddcb66f17eef7ab998098fc5d23",
"22f1e78c7e867e8254423eab7cf51590e02... | 1.354032 |
chembl:1301544 | O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12 | 39601cc234351bfeddb3d3a41c034505f66150bdc41f67620bbbdbfdfbb99b3e | [
"Oc1csc(=S)n1Cc1cccnc1",
"Cc1ccc(Sc2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)o2)cc1",
"Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SC(C)C)cc1",
"CCc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]",
"CC1(NC(=O)CCc2nc(=O)c3c4c(sc3[nH]2)CCCC4)CCS(=O)(=O)C1",
"COc1ccc(NC(=O)/C(C#N)=C\\c2cc(OC)c(OCc3ccc(C(=O)O)cc3)cc2Br)cc1",
"CN(C)c1ccc2cc... | [
"cfdfa4f41d3a1a0768bf5cdc75a5875a6323d8a0008ee3c21bf748a3ac7608d1",
"bc4447222aaaec8337d554279970e0a0f2753fb445b741576aa418c9b847b1d9",
"5aa7a0352d9ac61f3d131fe3e92f73aed486b216fc0379d81e04eab78ec508ce",
"eb735cc977f797422747174a50a7dfb2378dbbcc47cb28ea618911d01179ada4",
"2a2e5ed0752ef489c94b68e1a3d83d91229... | 1.354032 |
chembl:1301544 | Cc1ccc(NC(=O)CN2C(=O)N=C(Cc3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1 | 3bc06d85fcfb8b06df8e50f201e3db9093af73e7e8ba0e068a275315fe26857f | [
"Oc1csc(=S)n1Cc1cccnc1",
"Cc1ccc(Sc2ccc(/C=C3/C(=O)NN(c4ccccc4)C3=O)o2)cc1",
"Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SC(C)C)cc1",
"CCc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]",
"CC1(NC(=O)CCc2nc(=O)c3c4c(sc3[nH]2)CCCC4)CCS(=O)(=O)C1",
"COc1ccc(NC(=O)/C(C#N)=C\\c2cc(OC)c(OCc3ccc(C(=O)O)cc3)cc2Br)cc1",
"CN(C)c1ccc2cc... | [
"cfdfa4f41d3a1a0768bf5cdc75a5875a6323d8a0008ee3c21bf748a3ac7608d1",
"bc4447222aaaec8337d554279970e0a0f2753fb445b741576aa418c9b847b1d9",
"5aa7a0352d9ac61f3d131fe3e92f73aed486b216fc0379d81e04eab78ec508ce",
"eb735cc977f797422747174a50a7dfb2378dbbcc47cb28ea618911d01179ada4",
"2a2e5ed0752ef489c94b68e1a3d83d91229... | 1.352366 |
chembl:1301544 | Cc1ccc(NC(=O)CN2C(=O)N=C(Cc3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1 | 3bc06d85fcfb8b06df8e50f201e3db9093af73e7e8ba0e068a275315fe26857f | [
"CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1",
"C=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1[nH]c(=S)[nH]c1O",
"C=CCc1cccc2cc(C(=O)Nc3ccccc3C(=O)O)c(=O)oc12",
"COc1ccc(Sc2ccc(/C=C3\\C(=O)NN(c4ccccc4)C3=O)o2)cc1",
"Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)/C=C/c3ccc(C)o3)c2)o1",
"Cc1cc2oc(C(=O)Nc... | [
"2f9021ad6e07dc2e95d586d832b5e1fbb7501d66057833d6f0848d07943a0923",
"085dd672f138a15c31a935e3c84bab55b9a0c35fae801aec8825a40fc81dcac9",
"49b711fd8c68766e0eb77bba7b261d859ddb31c882cf835f5a55da8e38a8b0bb",
"7928ff1b36d258881ba5076413a13bee2e00a14b94f3df3ef4dea6ac4779db11",
"00cc3f64cb5dbad10dbd583216ba3c4186a... | 1.352366 |
chembl:1301544 | Cn1nc(-c2ccc(F)cc2)nc2c(=O)n(C)c(=O)nc1-2 | f6e0ee34829571d21b0962ee09c79b674e57e3f5eeaaa33e21cb6dd31bd3ad37 | [
"CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1",
"C=c1[nH]n(-c2ccccc2)c(=O)c1=Cc1[nH]c(=S)[nH]c1O",
"C=CCc1cccc2cc(C(=O)Nc3ccccc3C(=O)O)c(=O)oc12",
"COc1ccc(Sc2ccc(/C=C3\\C(=O)NN(c4ccccc4)C3=O)o2)cc1",
"Cc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)/C=C/c3ccc(C)o3)c2)o1",
"Cc1cc2oc(C(=O)Nc... | [
"2f9021ad6e07dc2e95d586d832b5e1fbb7501d66057833d6f0848d07943a0923",
"085dd672f138a15c31a935e3c84bab55b9a0c35fae801aec8825a40fc81dcac9",
"49b711fd8c68766e0eb77bba7b261d859ddb31c882cf835f5a55da8e38a8b0bb",
"7928ff1b36d258881ba5076413a13bee2e00a14b94f3df3ef4dea6ac4779db11",
"00cc3f64cb5dbad10dbd583216ba3c4186a... | 1.352366 |
chembl:1301544 | Cn1nc(-c2ccc(F)cc2)nc2c(=O)n(C)c(=O)nc1-2 | f6e0ee34829571d21b0962ee09c79b674e57e3f5eeaaa33e21cb6dd31bd3ad37 | [
"COc1cccc2cc(C(=O)CS(=O)(=O)c3ccc(Cl)cc3)c(=O)oc12",
"O=C(Nn1c(O)csc1=S)C(=O)Nn1c(O)csc1=S",
"N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1)C(=O)Nc1ccccc1F",
"Cc1cccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)c1",
"Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2",
"O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl",
"... | [
"a8276f727b5abbe72e33de340989e3e1f98eada59255b867873c1be52506d328",
"6651480d5cf296c14b37c5a21cd0a93c9dbc2e5192a0c1d4a0b151dae9d1c8c7",
"add75ffbf3fb9de4d1f7810734f696e8f539f8e11848f12bc41c600d09d3f846",
"ff58af5aee7c667aebe88bf036240f671a555a0004b7230029b6a9488bf210a6",
"6f69356f4f324115e8c5f0acaa28d69c465... | 1.352366 |
chembl:1301544 | Cc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1 | 21be45385419ec2204e0a0ee843770d389a08529e6ed81a512d1c7fe56e227f6 | [
"COc1cccc2cc(C(=O)CS(=O)(=O)c3ccc(Cl)cc3)c(=O)oc12",
"O=C(Nn1c(O)csc1=S)C(=O)Nn1c(O)csc1=S",
"N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1)C(=O)Nc1ccccc1F",
"Cc1cccc(N2CC(C(=O)Nc3nnc(SCc4cccnc4)s3)CC2=O)c1",
"Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2",
"O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl",
"... | [
"a8276f727b5abbe72e33de340989e3e1f98eada59255b867873c1be52506d328",
"6651480d5cf296c14b37c5a21cd0a93c9dbc2e5192a0c1d4a0b151dae9d1c8c7",
"add75ffbf3fb9de4d1f7810734f696e8f539f8e11848f12bc41c600d09d3f846",
"ff58af5aee7c667aebe88bf036240f671a555a0004b7230029b6a9488bf210a6",
"6f69356f4f324115e8c5f0acaa28d69c465... | 1.352366 |
chembl:1301544 | Cc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1 | 21be45385419ec2204e0a0ee843770d389a08529e6ed81a512d1c7fe56e227f6 | [
"O=C(O)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1",
"Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c(C(=O)O)c1",
"COc1ccc2nc(C)cc(SCC(=O)NN=Cc3ccc(O)c(O)c3)c2c1",
"CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2)SC1=S",
"C=C1C(=O)OC2C1CCC(C)C1=CCC(=O)C12C",
"Cc1ccc2[nH]c(/C(C#N)=C\\c3ccc(N4CCCCC4)c(... | [
"d2840962340817421344917f7b6e958e07755f91c2a57e5bc35a195e0f44ec6f",
"2a10d847b67a07c10c9de16acd280b250c889e4766a355be93db713673a7b2fa",
"f8639b20f815eaa9673484d2648a2fc018c3e5e4c7ca2c8e106dd42e818ed533",
"3bfb310974d967e150039373b144844eb9c13137fdd0fd38a10f3928860cfd8e",
"29dc5822bf2d56ed1ba153ad81311ad0bdc... | 1.352366 |
chembl:1301544 | O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O)ccc34)c12 | 33b48654080715d0507b6a08d4187cd1c70059ce5598f3c92ceb2f2794742aa1 | [
"O=C(O)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1",
"Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)O)c2)c(C(=O)O)c1",
"COc1ccc2nc(C)cc(SCC(=O)NN=Cc3ccc(O)c(O)c3)c2c1",
"CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2)SC1=S",
"C=C1C(=O)OC2C1CCC(C)C1=CCC(=O)C12C",
"Cc1ccc2[nH]c(/C(C#N)=C\\c3ccc(N4CCCCC4)c(... | [
"d2840962340817421344917f7b6e958e07755f91c2a57e5bc35a195e0f44ec6f",
"2a10d847b67a07c10c9de16acd280b250c889e4766a355be93db713673a7b2fa",
"f8639b20f815eaa9673484d2648a2fc018c3e5e4c7ca2c8e106dd42e818ed533",
"3bfb310974d967e150039373b144844eb9c13137fdd0fd38a10f3928860cfd8e",
"29dc5822bf2d56ed1ba153ad81311ad0bdc... | 1.3507 |
chembl:1301544 | O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O)ccc34)c12 | 33b48654080715d0507b6a08d4187cd1c70059ce5598f3c92ceb2f2794742aa1 | [
"O=C(O)c1cccc(Cn2c(Cl)c(/C=N/Nc3ccccc3)sc2=O)c1",
"CCC1=NN2C(=N)/C(=C/c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)C(=O)N=C2S1",
"COCCN(C(=O)COC(=O)c1cc2c(s1)CCCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O",
"COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sccc2C#N)cc1OC",
"COc1cc(Br)c(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC",
"Cc1cc(=O)[nH]c(NN=C... | [
"368d2ca2ad61dfdc27f0a8df67055767590b0eb08681aa713a555599293e9736",
"657768907e749f3a6253e7e80b759c622988b601b5ed0c3f1a65f92a5804bffb",
"9480daa014e4f9eed3049e63c7d4cc2d5d766593bb1655c6538fd0cc0fb52cec",
"5ab092a51676273ae9ee2410c0339cd77eeb81a64ca4a95a30676c3207c3ab53",
"1bfcf33b904cf039a29d35f83d1d12a303a... | 1.3507 |
chembl:1301593 | O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1 | 68c3df73dadc14949068ab58bc1d1cf1e512109caaaaec8ce3a60b1e6a22cff5 | [
"NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1",
"O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1",
"O=C1CCCC2=NC(Nc3nc4ccccc4o3)=NC(c3[nH]ncc3Cl)C12",
"N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1",
"CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OCC)c1OCC",
"CC(O)(CS... | [
"60f8fb8959b65724d3f899ee59f29a7f867e49303f910bfda4d40df86fc396e0",
"d1822d4a712f764c1e6a6d2a26e2b1bef82db1cb848798f97e6e5ff6c9f849b6",
"2f7f6b629d8a681c7348a69174e33caae5b5d4eb052bb7bb1e2f094195b612a0",
"8200f8bebbabbc8dde876310ab7eccf54c2cfe860b10760eee1221ef48578868",
"027a0d8e8a7d5f7a5c9592ec7ecbb8ae537... | 1.383333 |
chembl:1301593 | O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1 | 68c3df73dadc14949068ab58bc1d1cf1e512109caaaaec8ce3a60b1e6a22cff5 | [
"CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1",
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F",
"CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1",
"CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ccc(-c2cccc(F)c2)cn1",
"CCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC",
"CC1CN(C(=O)c2cc3c(C(=O)C(=O... | [
"0e00a222d76b225ef5470a43180bbb1d397376df415156594eeebe3305728d0e",
"26afd4aa3804c410b7f9cd6e1e44d037be372b239dd9f8502663b438a54ba89c",
"390b292ea15e59dd4e1858f81eb71ae756aede85ec84551923ce5f47fa1e187a",
"9ae7558e372479df6f6e8edc04cc801e3cc16f4f35905733a262c8d20f07a9a6",
"f351c9cd97147c68f63f6cd1ffafb7b2601... | 1.383333 |
chembl:1301593 | CN(C)C(N)=NC(=N)N | ccb76213a3c63fd194c994ef10896bd3ae19665995003b712680c0a170d8636b | [
"CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1",
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F",
"CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1",
"CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ccc(-c2cccc(F)c2)cn1",
"CCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC",
"CC1CN(C(=O)c2cc3c(C(=O)C(=O... | [
"0e00a222d76b225ef5470a43180bbb1d397376df415156594eeebe3305728d0e",
"26afd4aa3804c410b7f9cd6e1e44d037be372b239dd9f8502663b438a54ba89c",
"390b292ea15e59dd4e1858f81eb71ae756aede85ec84551923ce5f47fa1e187a",
"9ae7558e372479df6f6e8edc04cc801e3cc16f4f35905733a262c8d20f07a9a6",
"f351c9cd97147c68f63f6cd1ffafb7b2601... | 1.383333 |
chembl:1301593 | CN(C)C(N)=NC(=N)N | ccb76213a3c63fd194c994ef10896bd3ae19665995003b712680c0a170d8636b | [
"CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO",
"CCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O",
"CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F",
"CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1",
"Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1",
"CCOc1ccc(Cc2cc(C3O... | [
"895a6450d26bab297b90dce88bffe87e324df759deb5b59b98e2f1a5788ad834",
"61bbe84f5de5ddadc2b86c242ff2291283f2638af7acdc36eb57a11132e6a80b",
"2f586f29cf05ff4f10ad2938e54d3473ab5ccf8c5faabc236d940f2699150528",
"38dce27beaadc875f3e791fccf840dc9e22eb09f56bb45b3adca3ce85df9dc20",
"e0438ef9bdfd92cefa6ca4e9edc2e722e40... | 1.383333 |
chembl:1301593 | Cc1cccc(C#Cc2ccccc2)n1 | c8b4e6e96efe1176d937284b39b0fdc2f6150ee710a3d4b36712d90a5d74de59 | [
"CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO",
"CCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O",
"CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F",
"CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1",
"Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1",
"CCOc1ccc(Cc2cc(C3O... | [
"895a6450d26bab297b90dce88bffe87e324df759deb5b59b98e2f1a5788ad834",
"61bbe84f5de5ddadc2b86c242ff2291283f2638af7acdc36eb57a11132e6a80b",
"2f586f29cf05ff4f10ad2938e54d3473ab5ccf8c5faabc236d940f2699150528",
"38dce27beaadc875f3e791fccf840dc9e22eb09f56bb45b3adca3ce85df9dc20",
"e0438ef9bdfd92cefa6ca4e9edc2e722e40... | 1.377464 |
chembl:1301593 | Cc1cccc(C#Cc2ccccc2)n1 | c8b4e6e96efe1176d937284b39b0fdc2f6150ee710a3d4b36712d90a5d74de59 | [
"NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21",
"COc1ccc(CC2=NC(=O)C3C(C)N=C(C(CCc4ccccc4)C(C)O)N3N2)cc1OC",
"CC(=O)NC(C)c1ccc(Oc2ccc(OC(C)C)cc2)cc1",
"CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1",
"CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1",
"Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(O)CO)cnc21",
"CC(N)C1CCC(C(=O)Nc2ccncc2)CC1"
] | [
"60100eb26fedd8c2995169c2ed4b575377943334a500cee835bfbbc1e8201aa4",
"b546b3b6d9bcd42bf9b33868f7a3103e97b4046ed0ce89a1e8c0207840a862c3",
"6cfdd2860a8b7f72f7ba70dc870418ae7e1dc72ce483c8660db4dd5109addb0f",
"b47cc2fcda760cd2cc7b63b725d323033e4ce37dc8a53f4a6aca3274d17fdf25",
"a5424f5b1a69dd2b71fd4da7429626533e1... | 1.377464 |
chembl:1301593 | CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C | aa54a094da9181e593b13b8a153eae67908c559db1d8ee9cfb1bda8cdadf825d | [
"NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21",
"COc1ccc(CC2=NC(=O)C3C(C)N=C(C(CCc4ccccc4)C(C)O)N3N2)cc1OC",
"CC(=O)NC(C)c1ccc(Oc2ccc(OC(C)C)cc2)cc1",
"CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1",
"CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1",
"Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(O)CO)cnc21",
"CC(N)C1CCC(C(=O)Nc2ccncc2)CC1"
] | [
"60100eb26fedd8c2995169c2ed4b575377943334a500cee835bfbbc1e8201aa4",
"b546b3b6d9bcd42bf9b33868f7a3103e97b4046ed0ce89a1e8c0207840a862c3",
"6cfdd2860a8b7f72f7ba70dc870418ae7e1dc72ce483c8660db4dd5109addb0f",
"b47cc2fcda760cd2cc7b63b725d323033e4ce37dc8a53f4a6aca3274d17fdf25",
"a5424f5b1a69dd2b71fd4da7429626533e1... | 1.375652 |
chembl:1301593 | CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C | aa54a094da9181e593b13b8a153eae67908c559db1d8ee9cfb1bda8cdadf825d | [
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1",
"CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12",
"COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C",
"CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1",
"O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](... | [
"a4bbb5c03fec15f192cdfce8e0c9cabe987c7e1d1b4c51e8d053587d857acb3b",
"74f0fa027b20e040a0a52698478a419136d82b9f22e83a0d3b4ed12c35e88f52",
"6fcbb8630f55f56bb3408bacd90ab093f853d4f59926687fe0a478d6fc0e88fb",
"89520f20b3edf8936a94516b2fd2cf7834b356b4f9614726a650f2193041836c",
"cd28db17473c103a0f30c81eccbe845b67a... | 1.375652 |
chembl:1301593 | O=C(O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 | bbef54f1525c506da06aad6ecdee14d985d913bb39ec1df60cc9bb0bec411b5e | [
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1",
"CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12",
"COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C",
"CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1",
"O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](... | [
"a4bbb5c03fec15f192cdfce8e0c9cabe987c7e1d1b4c51e8d053587d857acb3b",
"74f0fa027b20e040a0a52698478a419136d82b9f22e83a0d3b4ed12c35e88f52",
"6fcbb8630f55f56bb3408bacd90ab093f853d4f59926687fe0a478d6fc0e88fb",
"89520f20b3edf8936a94516b2fd2cf7834b356b4f9614726a650f2193041836c",
"cd28db17473c103a0f30c81eccbe845b67a... | 1.374042 |
chembl:1301593 | O=C(O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 | bbef54f1525c506da06aad6ecdee14d985d913bb39ec1df60cc9bb0bec411b5e | [
"OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC",
"Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1",
"OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1",
"CC(C)(C)c1cc(C(=O)O)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1",
"Cc1ccc2c(c1)C(=O)[C@@]1(O)CCN(c3ccccc3)C1=N2",
"... | [
"b2a43c9f56b42184d7bd7b34a4ceed9028e552e272ba9835d0020ac47226fe2c",
"dedac7de255bd7f24d3a2cffb73cf0fb2c6866599772502c6e4f529bfb91add8",
"b703cdaddcf02796142c05355f6a93525daaa8187389237e1e230d9e207a2ff4",
"2f4e358bee0e88267ea29c4605c228a809ef506ff8a1c65ea9b3c339096646db",
"3f73e0cb74166a239619465a827c2c30e78... | 1.374042 |
chembl:1301593 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 | e8d8627f39c39f654719f77b4dabe5c4a2f7ce294e61e16cdb4ada2c403a82eb | [
"OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC",
"Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1",
"OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1",
"CC(C)(C)c1cc(C(=O)O)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1",
"Cc1ccc2c(c1)C(=O)[C@@]1(O)CCN(c3ccccc3)C1=N2",
"... | [
"b2a43c9f56b42184d7bd7b34a4ceed9028e552e272ba9835d0020ac47226fe2c",
"dedac7de255bd7f24d3a2cffb73cf0fb2c6866599772502c6e4f529bfb91add8",
"b703cdaddcf02796142c05355f6a93525daaa8187389237e1e230d9e207a2ff4",
"2f4e358bee0e88267ea29c4605c228a809ef506ff8a1c65ea9b3c339096646db",
"3f73e0cb74166a239619465a827c2c30e78... | 1.369501 |
chembl:1301593 | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 | e8d8627f39c39f654719f77b4dabe5c4a2f7ce294e61e16cdb4ada2c403a82eb | [
"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21",
"COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1",
"CCc1cncnc1N1CCN(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1",
"COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1",
"C1Cc2[nH]nc(-c3nn[nH]n3)c2C1",
"Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc2... | [
"e3a60af5332b098c16636bf11c80e33857d1c032afbc88074743ea5aa7dcaeba",
"bfc5d84d93fe7cb739781a08cf74eaaec9550e095294e96d4d5ce0822f4b0fe4",
"46cab6a4f18964fde6e4c1b23a78dbd4b0a87716ac5184f6ffd99edc59331410",
"5a964ec408db5911af5cccf1c9bf2046269deef8ed75dfdf44aced9ec2053239",
"0f0dc59ab99000b238853fe2e233b243a35... | 1.369501 |
chembl:1301593 | COc1ccc2c(c1)CCC(CN(C)CC(=O)O)C2c1ccccc1 | 3c2d4cd4954ca451f9c1af3f39b8def6ec3dc26a45e1aea7da58c768666cbb2f | [
"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21",
"COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1",
"CCc1cncnc1N1CCN(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1",
"COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1",
"C1Cc2[nH]nc(-c3nn[nH]n3)c2C1",
"Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc2... | [
"e3a60af5332b098c16636bf11c80e33857d1c032afbc88074743ea5aa7dcaeba",
"bfc5d84d93fe7cb739781a08cf74eaaec9550e095294e96d4d5ce0822f4b0fe4",
"46cab6a4f18964fde6e4c1b23a78dbd4b0a87716ac5184f6ffd99edc59331410",
"5a964ec408db5911af5cccf1c9bf2046269deef8ed75dfdf44aced9ec2053239",
"0f0dc59ab99000b238853fe2e233b243a35... | 1.367429 |
chembl:1301593 | COc1ccc2c(c1)CCC(CN(C)CC(=O)O)C2c1ccccc1 | 3c2d4cd4954ca451f9c1af3f39b8def6ec3dc26a45e1aea7da58c768666cbb2f | [
"CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)[nH]nc2c1",
"CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1",
"COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1",
"CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N",
"CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1",
"OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@@H]3O)C[C@H]1O",
... | [
"0564fd0d5d9225f5a285ebc421d7fc545a49a119036ecc5376d1b52eeecbc852",
"38a39d4d8d59c686d4633a4d5a23dd6fc996bbf67a4a5942597e96c084a505eb",
"2d5ebff062d6b3510d078232bac0f1c2893c65a9e91751bde4ccc58fe0ff179e",
"75c56b43b2bcb7805e61608612067d5fd517ea34500124485d4978e07b5ed593",
"4df55a745854449f43bd22ad84d774a0043... | 1.367429 |
chembl:1301593 | CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC(C(=O)OC(C)(C)C)c1ccccc1 | 0b28e358c2e34e75e458d3bbdec4132898cb2eefee32684d4afa91cbf543f964 | [
"CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)[nH]nc2c1",
"CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1",
"COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1",
"CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N",
"CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1",
"OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@@H]3O)C[C@H]1O",
... | [
"0564fd0d5d9225f5a285ebc421d7fc545a49a119036ecc5376d1b52eeecbc852",
"38a39d4d8d59c686d4633a4d5a23dd6fc996bbf67a4a5942597e96c084a505eb",
"2d5ebff062d6b3510d078232bac0f1c2893c65a9e91751bde4ccc58fe0ff179e",
"75c56b43b2bcb7805e61608612067d5fd517ea34500124485d4978e07b5ed593",
"4df55a745854449f43bd22ad84d774a0043... | 1.367429 |
chembl:1301593 | CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC(C(=O)OC(C)(C)C)c1ccccc1 | 0b28e358c2e34e75e458d3bbdec4132898cb2eefee32684d4afa91cbf543f964 | [
"CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1",
"c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1",
"CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F",
"O=S(=O)(N=Cc1c(O)ccc2ccccc12)c1cccs1",
"CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1",
"Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1",
... | [
"a556979a2ec8872f66ee34fd8b3fc232b72cfc6779e077ec07bec708ad166fc1",
"e4bd38c2c1d8f8085c5d208e98f66a475b3414eff870427cda1680c7b403b4ca",
"81f4f46ede01ea5ec59a5504bf19c42451f6a401bb7994d33bbc92d3a9d8f01d",
"a7452f8f18de715c8347bcda27cf5b013c4e73fe543280d56486ba50dd7920f8",
"161597ea880991021b75881f81e9242f384... | 1.367429 |
chembl:1301593 | O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O | 7beb02fe66c0fc61ef9a4470c3a8b1226a2e4dc398e194b088fa68ce04ff7340 | [
"CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1",
"c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1",
"CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F",
"O=S(=O)(N=Cc1c(O)ccc2ccccc12)c1cccs1",
"CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1",
"Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1",
... | [
"a556979a2ec8872f66ee34fd8b3fc232b72cfc6779e077ec07bec708ad166fc1",
"e4bd38c2c1d8f8085c5d208e98f66a475b3414eff870427cda1680c7b403b4ca",
"81f4f46ede01ea5ec59a5504bf19c42451f6a401bb7994d33bbc92d3a9d8f01d",
"a7452f8f18de715c8347bcda27cf5b013c4e73fe543280d56486ba50dd7920f8",
"161597ea880991021b75881f81e9242f384... | 1.36605 |
chembl:1301593 | O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O | 7beb02fe66c0fc61ef9a4470c3a8b1226a2e4dc398e194b088fa68ce04ff7340 | [
"Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12",
"O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12",
"Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1",
"CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1",
"CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O",
"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)n... | [
"2bd5ec079cae50550ecb3791ff7eaef1fde3c6b3bc27efa2907e5323e8fbee30",
"548916c654eba287a4de2a1947976fbaea46d4d5ef9b5a3a181df5d8c8530e62",
"23d4a99e5318ae57d0d31425b5c702a4e452912e2c6f617e8e7ad662f17dd289",
"c57a49fc9a6a305f582a5ff7a65f3d895256c0604fa889fbcd0504bfb7b62e8c",
"3a5a60aaf504515a92068c2e9bbdfdc2eb5... | 1.36605 |
chembl:1301593 | Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(N)c3)c(=O)c21 | 923f0fb6d077d3e65eafdadd9e1e2293910bf13cb09824b05c0a9b5e0ed09e3b | [
"Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12",
"O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12",
"Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1",
"CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1",
"CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O",
"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)n... | [
"2bd5ec079cae50550ecb3791ff7eaef1fde3c6b3bc27efa2907e5323e8fbee30",
"548916c654eba287a4de2a1947976fbaea46d4d5ef9b5a3a181df5d8c8530e62",
"23d4a99e5318ae57d0d31425b5c702a4e452912e2c6f617e8e7ad662f17dd289",
"c57a49fc9a6a305f582a5ff7a65f3d895256c0604fa889fbcd0504bfb7b62e8c",
"3a5a60aaf504515a92068c2e9bbdfdc2eb5... | 1.36605 |
chembl:1301593 | Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(N)c3)c(=O)c21 | 923f0fb6d077d3e65eafdadd9e1e2293910bf13cb09824b05c0a9b5e0ed09e3b | [
"Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21",
"COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(CC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)(CO)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1",
"Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O",
"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(O)=NO",
"Cc1ccc(N... | [
"b32bbac781dcbca57a30d3838244b6e3591a98a770f54cc27abf6d072f66049a",
"70f7e9585ac8491c9314a0ec6a793a26c32ff79bc96eb48f51e53b97bf4715dc",
"3390a70ffda493fb8d1da581a50308c0d6561aa5292e5986d0a9e4be636b451a",
"7caa3ea9c1842ce97083661d065aa05a95bfb2e8889db0788787aeb18781e963",
"9361e58a928a7d462ee23aba86258c13363... | 1.36605 |
chembl:1301593 | Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1 | 7a501ca1bd2a3b0f3d26625c42e15a37d944d9120971d4009233780786da147a | [
"Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21",
"COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(CC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(O)(CO)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1",
"Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O",
"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(O)=NO",
"Cc1ccc(N... | [
"b32bbac781dcbca57a30d3838244b6e3591a98a770f54cc27abf6d072f66049a",
"70f7e9585ac8491c9314a0ec6a793a26c32ff79bc96eb48f51e53b97bf4715dc",
"3390a70ffda493fb8d1da581a50308c0d6561aa5292e5986d0a9e4be636b451a",
"7caa3ea9c1842ce97083661d065aa05a95bfb2e8889db0788787aeb18781e963",
"9361e58a928a7d462ee23aba86258c13363... | 1.362558 |
chembl:1301593 | Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1 | 7a501ca1bd2a3b0f3d26625c42e15a37d944d9120971d4009233780786da147a | [
"O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
"Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1",
"COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1",
"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1",
"CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c... | [
"aeedbe0219836683308ff7004a2c33a9a99a99e17db222c28a4231c58e7d6cd7",
"677ed093601e898643235a0ce8fb57ef32b90e6fd18e51a81fd1147cd8c30814",
"dcd8aa871b019210e2cc67bf844de370610941e69bb9ee06ee7f89f7072d4654",
"3dfce9d8e81d3506b5195458458646846d3f2267c6cb4317755368a9f0771eee",
"1a7db99c06123673134c4083cea1189ce2a... | 1.362558 |
chembl:1301593 | CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21 | c8cfca22a2aff9970ce9a3e3e8ed29c859a0a7b9335a6e951445ea71f4d47aef | [
"O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
"Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1",
"COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1",
"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1",
"CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c... | [
"aeedbe0219836683308ff7004a2c33a9a99a99e17db222c28a4231c58e7d6cd7",
"677ed093601e898643235a0ce8fb57ef32b90e6fd18e51a81fd1147cd8c30814",
"dcd8aa871b019210e2cc67bf844de370610941e69bb9ee06ee7f89f7072d4654",
"3dfce9d8e81d3506b5195458458646846d3f2267c6cb4317755368a9f0771eee",
"1a7db99c06123673134c4083cea1189ce2a... | 1.362558 |
chembl:1301593 | CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21 | c8cfca22a2aff9970ce9a3e3e8ed29c859a0a7b9335a6e951445ea71f4d47aef | [
"O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1",
"Cc1csc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1",
"CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12",
"NC(=O)c1ccc(I)c([N+](=O)[O-])c1",
"CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O",
"CCC(C)C(NC(=O)C(CC1CCC... | [
"0801bc360fb1d4dcca6ed737e50cce48cc5f6343dc433358c69071cad82922b1",
"a462e10267d2e4db82d59ae6f59cc908ca964fa3434e246c3acd12c76eb7ead0",
"64736f142da815a8a6ea16598143a4607969201547fb985f8fc2aefdceab901d",
"9bde914a8abfee3d7d328af5e63227cb47f2ebe5ec961984926e9ccd50415cea",
"597c8b0ac30c75fc156e1a7e06a2097d72b... | 1.362558 |
chembl:1301593 | CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12 | 00e4307f90fd17e40543445a523864a1f6bd491fe03526e9d64709131d000b6e | [
"O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1",
"Cc1csc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1",
"CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12",
"NC(=O)c1ccc(I)c([N+](=O)[O-])c1",
"CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O",
"CCC(C)C(NC(=O)C(CC1CCC... | [
"0801bc360fb1d4dcca6ed737e50cce48cc5f6343dc433358c69071cad82922b1",
"a462e10267d2e4db82d59ae6f59cc908ca964fa3434e246c3acd12c76eb7ead0",
"64736f142da815a8a6ea16598143a4607969201547fb985f8fc2aefdceab901d",
"9bde914a8abfee3d7d328af5e63227cb47f2ebe5ec961984926e9ccd50415cea",
"597c8b0ac30c75fc156e1a7e06a2097d72b... | 1.362558 |
chembl:1301593 | CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12 | 00e4307f90fd17e40543445a523864a1f6bd491fe03526e9d64709131d000b6e | [
"Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1",
"C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1",
"CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1",
"Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1",
"C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1",... | [
"f48386cf43011174fde519b71e9a972a491418be19ac071596d02812ed259a81",
"9bcfa86803c76cb4b7bd6e392557286de70c89006994e4294021ad309755468a",
"130ca10700d4169b0e8f516ae1f386c760567bdf7393231e0306aea97567dd79",
"e9fff372ea4c83d23eb127c013681c7a03e2ceabcbad5adad0b23a76b07a9679",
"dd1e60969e37fbd4e88fbdc1ec9b4b2aa6c... | 1.362558 |
chembl:1301593 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1 | d9dfcc04170220d1bd9278133a475ea8165fb0ba61f8aef8afff7948b7bfd54d | [
"Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1",
"C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1",
"CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1",
"Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1",
"C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1",... | [
"f48386cf43011174fde519b71e9a972a491418be19ac071596d02812ed259a81",
"9bcfa86803c76cb4b7bd6e392557286de70c89006994e4294021ad309755468a",
"130ca10700d4169b0e8f516ae1f386c760567bdf7393231e0306aea97567dd79",
"e9fff372ea4c83d23eb127c013681c7a03e2ceabcbad5adad0b23a76b07a9679",
"dd1e60969e37fbd4e88fbdc1ec9b4b2aa6c... | 1.362558 |
chembl:1301593 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC1CC1 | d9dfcc04170220d1bd9278133a475ea8165fb0ba61f8aef8afff7948b7bfd54d | [
"COc1ccc(Cc2sc(=O)[nH]c2O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1",
"O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F",
"CCC=CCC1C(=O)CC[C@@H]1CC(=O)OC",
"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1",
"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1",
"O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1",
"O... | [
"bd8e74c85d34f935ff9c386c31a1f67e2fd1221d6a604c6cf7a2b81d5be0e1e5",
"c23cf143e9c45290e0a73cfab7c8fb1b55d4895b3b277916a62d0eaabbc10d62",
"ba6afee656e069cd6525bc47a8c441e53bec98f3028e9ae7b04fc5eb287c8bf6",
"133e5664b8caeabe6884ea1abf9470a413a8d6aa797a07bc1da587f01cccf0b5",
"f99cb62860a4576f9af9481798e68a5b3b7... | 1.362558 |
chembl:1301593 | CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21 | 508d8048d417bfdd2b89fda42cc44fc4ac74c53a8a2c2f2ab2da7d04f1959c9b | [
"COc1ccc(Cc2sc(=O)[nH]c2O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1",
"O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F",
"CCC=CCC1C(=O)CC[C@@H]1CC(=O)OC",
"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1",
"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1",
"O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1",
"O... | [
"bd8e74c85d34f935ff9c386c31a1f67e2fd1221d6a604c6cf7a2b81d5be0e1e5",
"c23cf143e9c45290e0a73cfab7c8fb1b55d4895b3b277916a62d0eaabbc10d62",
"ba6afee656e069cd6525bc47a8c441e53bec98f3028e9ae7b04fc5eb287c8bf6",
"133e5664b8caeabe6884ea1abf9470a413a8d6aa797a07bc1da587f01cccf0b5",
"f99cb62860a4576f9af9481798e68a5b3b7... | 1.36093 |
chembl:1301593 | CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21 | 508d8048d417bfdd2b89fda42cc44fc4ac74c53a8a2c2f2ab2da7d04f1959c9b | [
"Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1",
"C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
"COc1ccccc1-c1cccc(-c2c(O)[nH]c3cc(Cl)c(C#N)cc3c2=O)c1",
"Cc1cccc(-c2nn3c(c2-c2ccnc4cc(C(N)=O)ccc24)CCC3)n1",
"Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2",
"Cc1oncc1C(=O)Nc1ccc(C(F)... | [
"8c17ddeae6f82d2827ec8f9dcb7b13e7d0c8ce1406248e643f81db9d3b199607",
"7e39365784b9eb34bc64aaae606752298eca11cb1010a41d1d74e837a222f8a6",
"dc48eb051dd4dbaf109725f1dc908d87dca050df6720f0ec7fea014cdd0d9fb7",
"d702d96c9875c12dd1db27e7ed211a9b893813ece4094efd829587ed7b095f4e",
"7162b2b36c483d164ebf95f3138680fc28b... | 1.36093 |
chembl:1301593 | O=C(O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1 | 13a809207e16df9f76848ae010b3c5c3272e27e93c7dbc7b26de672e920e9347 | [
"Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1",
"C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12",
"COc1ccccc1-c1cccc(-c2c(O)[nH]c3cc(Cl)c(C#N)cc3c2=O)c1",
"Cc1cccc(-c2nn3c(c2-c2ccnc4cc(C(N)=O)ccc24)CCC3)n1",
"Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2",
"Cc1oncc1C(=O)Nc1ccc(C(F)... | [
"8c17ddeae6f82d2827ec8f9dcb7b13e7d0c8ce1406248e643f81db9d3b199607",
"7e39365784b9eb34bc64aaae606752298eca11cb1010a41d1d74e837a222f8a6",
"dc48eb051dd4dbaf109725f1dc908d87dca050df6720f0ec7fea014cdd0d9fb7",
"d702d96c9875c12dd1db27e7ed211a9b893813ece4094efd829587ed7b095f4e",
"7162b2b36c483d164ebf95f3138680fc28b... | 1.36093 |
chembl:1301593 | O=C(O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1 | 13a809207e16df9f76848ae010b3c5c3272e27e93c7dbc7b26de672e920e9347 | [
"CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1",
"O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12",
"NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1",
"COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1",
"NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1",
"O=C(Oc1ccc([N+](=O)[... | [
"1ce1fde53c7e0149731730208c0b120cfc720836f98f0d5e9ad77db76a128305",
"0dd6d8b12ffb9345ff197f7fb8884ea917e0adf88c1e0a3dcc114396d0dc5419",
"dc445402d63b957ff5bf6d607d10778cd26324316c91b251eb86b3ddc5167046",
"7b2feb3ec2bd737971ca7ffa07d1dbdad07dcd1aa6746f30ccd577a1fe7e5428",
"60f8fb8959b65724d3f899ee59f29a7f867... | 1.36093 |
chembl:1301593 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2 | 5f8b430a74fd480bdeb44c7ede7bca5c8b2a4aa64fd6021d63bb8e49c589c5ba | [
"CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1",
"O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12",
"NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1",
"COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1",
"NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1",
"O=C(Oc1ccc([N+](=O)[... | [
"1ce1fde53c7e0149731730208c0b120cfc720836f98f0d5e9ad77db76a128305",
"0dd6d8b12ffb9345ff197f7fb8884ea917e0adf88c1e0a3dcc114396d0dc5419",
"dc445402d63b957ff5bf6d607d10778cd26324316c91b251eb86b3ddc5167046",
"7b2feb3ec2bd737971ca7ffa07d1dbdad07dcd1aa6746f30ccd577a1fe7e5428",
"60f8fb8959b65724d3f899ee59f29a7f867... | 1.357638 |
chembl:1301593 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2 | 5f8b430a74fd480bdeb44c7ede7bca5c8b2a4aa64fd6021d63bb8e49c589c5ba | [
"N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1",
"CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OCC)c1OCC",
"CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1",
"CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1",
"CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1",
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3n... | [
"8200f8bebbabbc8dde876310ab7eccf54c2cfe860b10760eee1221ef48578868",
"027a0d8e8a7d5f7a5c9592ec7ecbb8ae537910dbdfc8f130d06404882fcf140e",
"f03edcebae74788432bd3d2126c9284dc2d3e1d09e83b928e720ba88f7556944",
"ef641fb4f68038aeb99df706fe1fdf72e0bb139802f5f23d1070f50058d02dc1",
"0e00a222d76b225ef5470a43180bbb1d397... | 1.357638 |
chembl:1301593 | Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1CC(O)CO1)c(=O)n(C)c(=O)n2CC(C)C | 75c901885b129a03cdd3bb75b2c02d264639b8c2b8f29608c9c116d0b9da445a | [
"N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1",
"CCOc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc(OCC)c1OCC",
"CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1",
"CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1",
"CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1",
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3n... | [
"8200f8bebbabbc8dde876310ab7eccf54c2cfe860b10760eee1221ef48578868",
"027a0d8e8a7d5f7a5c9592ec7ecbb8ae537910dbdfc8f130d06404882fcf140e",
"f03edcebae74788432bd3d2126c9284dc2d3e1d09e83b928e720ba88f7556944",
"ef641fb4f68038aeb99df706fe1fdf72e0bb139802f5f23d1070f50058d02dc1",
"0e00a222d76b225ef5470a43180bbb1d397... | 1.357638 |
chembl:1301593 | Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1CC(O)CO1)c(=O)n(C)c(=O)n2CC(C)C | 75c901885b129a03cdd3bb75b2c02d264639b8c2b8f29608c9c116d0b9da445a | [
"CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ccc(-c2cccc(F)c2)cn1",
"CCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC",
"CC1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)C(C)CN1Cc1ccc(F)cc1",
"O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1",
"CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO",
"CCCn1... | [
"9ae7558e372479df6f6e8edc04cc801e3cc16f4f35905733a262c8d20f07a9a6",
"f351c9cd97147c68f63f6cd1ffafb7b2601889169798b9e4ce216303807d0b5c",
"9f09b90e8e4458e60c8e6b70db6645d7a7c4d2d13baf66ee07e035aee53dae37",
"0dff94fc61d5192df7100676b78312ca4e439ab535ed47896855563f64a57832",
"895a6450d26bab297b90dce88bffe87e324... | 1.357638 |
chembl:1301593 | CCOC(=O)C1=C[C@@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@H]32 | 93b5afc24991e7df8325a4e5cfef69a3006d697840679d8f530e113b527ed3ed | [
"CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ccc(-c2cccc(F)c2)cn1",
"CCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC",
"CC1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)C(C)CN1Cc1ccc(F)cc1",
"O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1",
"CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO",
"CCCn1... | [
"9ae7558e372479df6f6e8edc04cc801e3cc16f4f35905733a262c8d20f07a9a6",
"f351c9cd97147c68f63f6cd1ffafb7b2601889169798b9e4ce216303807d0b5c",
"9f09b90e8e4458e60c8e6b70db6645d7a7c4d2d13baf66ee07e035aee53dae37",
"0dff94fc61d5192df7100676b78312ca4e439ab535ed47896855563f64a57832",
"895a6450d26bab297b90dce88bffe87e324... | 1.355798 |
chembl:1301593 | CCOC(=O)C1=C[C@@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@H]32 | 93b5afc24991e7df8325a4e5cfef69a3006d697840679d8f530e113b527ed3ed | [
"CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1",
"Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1",
"CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1",
"CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21",
"NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21",
"COc1ccc(CC2=NC(=O)C3C(C)N=C(C(CCc4ccccc4)C(C... | [
"38dce27beaadc875f3e791fccf840dc9e22eb09f56bb45b3adca3ce85df9dc20",
"e0438ef9bdfd92cefa6ca4e9edc2e722e40d48e028256e33765d5a24f76289d8",
"38d9f5f0bc509651269706414039b720551e12c54465c6e5a89d3e8a5ea387f9",
"ed2c5232d8c2082f41f3a02fac05175cefa9112253349cda20fc340c67bdcbe4",
"60100eb26fedd8c2995169c2ed4b5753779... | 1.355798 |
chembl:1301593 | COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO | bf4f74ede54fad94e22720cd073da4cde8d7857fd77f5d7cd2345f7a65e1c61f | [
"CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1",
"Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1",
"CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1",
"CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21",
"NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21",
"COc1ccc(CC2=NC(=O)C3C(C)N=C(C(CCc4ccccc4)C(C... | [
"38dce27beaadc875f3e791fccf840dc9e22eb09f56bb45b3adca3ce85df9dc20",
"e0438ef9bdfd92cefa6ca4e9edc2e722e40d48e028256e33765d5a24f76289d8",
"38d9f5f0bc509651269706414039b720551e12c54465c6e5a89d3e8a5ea387f9",
"ed2c5232d8c2082f41f3a02fac05175cefa9112253349cda20fc340c67bdcbe4",
"60100eb26fedd8c2995169c2ed4b5753779... | 1.352697 |
chembl:1301593 | COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO | bf4f74ede54fad94e22720cd073da4cde8d7857fd77f5d7cd2345f7a65e1c61f | [
"CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1",
"CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1",
"Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(O)CO)cnc21",
"CC(N)C1CCC(C(=O)Nc2ccncc2)CC1",
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1",
"CCN(CCO)CCCC(C)Nc1... | [
"b47cc2fcda760cd2cc7b63b725d323033e4ce37dc8a53f4a6aca3274d17fdf25",
"a5424f5b1a69dd2b71fd4da7429626533e1380ec34fc071416975033a6e59f59",
"de78fb8752e7e4a57618f49e16eb1a2d286515786277dbd9179ca095b6348864",
"f81b2572be3873da70149ac2ae0193b0bcfa13644d76e68af0652ed135ddc705",
"a4bbb5c03fec15f192cdfce8e0c9cabe987... | 1.352697 |
chembl:1301593 | CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(=O)O | 5ed42082a12a8cbfd15b01408a27fad75efa14dfbdeb2f385d83154fe736c15e | [
"CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1",
"CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1",
"Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(O)CO)cnc21",
"CC(N)C1CCC(C(=O)Nc2ccncc2)CC1",
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1",
"CCN(CCO)CCCC(C)Nc1... | [
"b47cc2fcda760cd2cc7b63b725d323033e4ce37dc8a53f4a6aca3274d17fdf25",
"a5424f5b1a69dd2b71fd4da7429626533e1380ec34fc071416975033a6e59f59",
"de78fb8752e7e4a57618f49e16eb1a2d286515786277dbd9179ca095b6348864",
"f81b2572be3873da70149ac2ae0193b0bcfa13644d76e68af0652ed135ddc705",
"a4bbb5c03fec15f192cdfce8e0c9cabe987... | 1.345981 |
chembl:1301593 | CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(=O)O | 5ed42082a12a8cbfd15b01408a27fad75efa14dfbdeb2f385d83154fe736c15e | [
"COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C",
"CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1",
"O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1",
"CCC(CC)C(C)C1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1",
"OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)... | [
"89520f20b3edf8936a94516b2fd2cf7834b356b4f9614726a650f2193041836c",
"cd28db17473c103a0f30c81eccbe845b67a3d20c6b9a95c582b1196682333c0e",
"79fa32dead4200a14c328e09209ef359746fce64cb341b3c0501cdbcc1a4c56c",
"210251aad6838c415fb48b95dca42f0cd94f00819eda7ff05456c55e207c399d",
"b2a43c9f56b42184d7bd7b34a4ceed9028e... | 1.345981 |
chembl:1301593 | O=P1(N(CCCl)CCCl)NCCCO1 | c1febe65424a8d1edd070ac1a407cdebe02c694d8194b2a8983809388fc2ea9f | [
"COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C",
"CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1",
"O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1",
"CCC(CC)C(C)C1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1",
"OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)... | [
"89520f20b3edf8936a94516b2fd2cf7834b356b4f9614726a650f2193041836c",
"cd28db17473c103a0f30c81eccbe845b67a3d20c6b9a95c582b1196682333c0e",
"79fa32dead4200a14c328e09209ef359746fce64cb341b3c0501cdbcc1a4c56c",
"210251aad6838c415fb48b95dca42f0cd94f00819eda7ff05456c55e207c399d",
"b2a43c9f56b42184d7bd7b34a4ceed9028e... | 1.345981 |
chembl:1301593 | O=P1(N(CCCl)CCCl)NCCCO1 | c1febe65424a8d1edd070ac1a407cdebe02c694d8194b2a8983809388fc2ea9f | [
"OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1",
"CC(C)(C)c1cc(C(=O)O)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1",
"Cc1ccc2c(c1)C(=O)[C@@]1(O)CCN(c3ccccc3)C1=N2",
"Nc1nc2ccc(OC(F)(F)F)cc2s1",
"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21",
"COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1",
"CC... | [
"2f4e358bee0e88267ea29c4605c228a809ef506ff8a1c65ea9b3c339096646db",
"3f73e0cb74166a239619465a827c2c30e7805754f70e30149331be4e2f3ee402",
"b1309e5333bdd1b6830baae87ff9538283df3b01b407e37faba0750522629198",
"52b4aa8ff8daa0c5085292f1e198e7c6b23cd5cc6aef0ddf18f866a32a41012c",
"e3a60af5332b098c16636bf11c80e33857d... | 1.345981 |
chembl:1301593 | CC(c1cc2ccccc2s1)N(O)C(N)=O | 67e2d5c25a63637ebe242022886cc29f8a1bfa758c262e9a51eec4333224010c | [
"OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1",
"CC(C)(C)c1cc(C(=O)O)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1",
"Cc1ccc2c(c1)C(=O)[C@@]1(O)CCN(c3ccccc3)C1=N2",
"Nc1nc2ccc(OC(F)(F)F)cc2s1",
"Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21",
"COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1",
"CC... | [
"2f4e358bee0e88267ea29c4605c228a809ef506ff8a1c65ea9b3c339096646db",
"3f73e0cb74166a239619465a827c2c30e7805754f70e30149331be4e2f3ee402",
"b1309e5333bdd1b6830baae87ff9538283df3b01b407e37faba0750522629198",
"52b4aa8ff8daa0c5085292f1e198e7c6b23cd5cc6aef0ddf18f866a32a41012c",
"e3a60af5332b098c16636bf11c80e33857d... | 1.345549 |
chembl:1301593 | CC(c1cc2ccccc2s1)N(O)C(N)=O | 67e2d5c25a63637ebe242022886cc29f8a1bfa758c262e9a51eec4333224010c | [
"COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1",
"C1Cc2[nH]nc(-c3nn[nH]n3)c2C1",
"Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1",
"Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O",
"CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)[nH]nc2c1",
"CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1",
"COc1ccc(-c2c(... | [
"5a964ec408db5911af5cccf1c9bf2046269deef8ed75dfdf44aced9ec2053239",
"0f0dc59ab99000b238853fe2e233b243a35320ee292b9b29046e4cd6cf649d44",
"caa227bf8d0a8a8629b86970db1d664cbbe0a9e9ce16dd41e4a9668bdea15ec8",
"94130877eb3d83d0ce7f2754d8e0e65ea2f5fdf29238bb514575aaac5ddc80d6",
"0564fd0d5d9225f5a285ebc421d7fc545a4... | 1.345549 |
chembl:1301593 | Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1 | 7527ea87ebec9153144b93382401fc5d6a674adc3c3d665704f1644ea2fcfa15 | [
"COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1",
"C1Cc2[nH]nc(-c3nn[nH]n3)c2C1",
"Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1",
"Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O",
"CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)[nH]nc2c1",
"CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1",
"COc1ccc(-c2c(... | [
"5a964ec408db5911af5cccf1c9bf2046269deef8ed75dfdf44aced9ec2053239",
"0f0dc59ab99000b238853fe2e233b243a35320ee292b9b29046e4cd6cf649d44",
"caa227bf8d0a8a8629b86970db1d664cbbe0a9e9ce16dd41e4a9668bdea15ec8",
"94130877eb3d83d0ce7f2754d8e0e65ea2f5fdf29238bb514575aaac5ddc80d6",
"0564fd0d5d9225f5a285ebc421d7fc545a4... | 1.344325 |
chembl:1301593 | Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1 | 7527ea87ebec9153144b93382401fc5d6a674adc3c3d665704f1644ea2fcfa15 | [
"CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N",
"CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1",
"OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@@H]3O)C[C@H]1O",
"O=C(O)c1ccc(O)c2ncc(N3CCOCC3)cc12",
"CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1",
"c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1",
"CNC(=O)c1ccc(N2C(... | [
"75c56b43b2bcb7805e61608612067d5fd517ea34500124485d4978e07b5ed593",
"4df55a745854449f43bd22ad84d774a004314c3b14a4b2e601844c26782cfa61",
"29a7271b4ca1951db2de7aad217776ab9f8a891bd47a9742a7cbb314b02ad95d",
"0ecdf2b10b87cc56e5873636318167657b3f9f81c5ffe9a348a39474ccc9ba0c",
"a556979a2ec8872f66ee34fd8b3fc232b72... | 1.344325 |
chembl:1301593 | N#Cc1c(O)[nH]c2scc(-c3ccc(-c4ccccc4O)cc3)c2c1=O | 5c44726539f319fd60766bb24b4b815fc54296aa58c8b07223ccc4bd4426e1ad | [
"CC(C)(C)COc1ccc(-n2cc(C(=O)O)cn2)cc1C#N",
"CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1",
"OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@@H]3O)C[C@H]1O",
"O=C(O)c1ccc(O)c2ncc(N3CCOCC3)cc12",
"CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1",
"c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1",
"CNC(=O)c1ccc(N2C(... | [
"75c56b43b2bcb7805e61608612067d5fd517ea34500124485d4978e07b5ed593",
"4df55a745854449f43bd22ad84d774a004314c3b14a4b2e601844c26782cfa61",
"29a7271b4ca1951db2de7aad217776ab9f8a891bd47a9742a7cbb314b02ad95d",
"0ecdf2b10b87cc56e5873636318167657b3f9f81c5ffe9a348a39474ccc9ba0c",
"a556979a2ec8872f66ee34fd8b3fc232b72... | 1.33429 |
chembl:1301593 | N#Cc1c(O)[nH]c2scc(-c3ccc(-c4ccccc4O)cc3)c2c1=O | 5c44726539f319fd60766bb24b4b815fc54296aa58c8b07223ccc4bd4426e1ad | [
"O=S(=O)(N=Cc1c(O)ccc2ccccc12)c1cccs1",
"CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1",
"Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1",
"CCC1(Cc2ccc(N)cc2)CCC(=O)NC1=O",
"Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12",
"O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12",
"Cc1c... | [
"a7452f8f18de715c8347bcda27cf5b013c4e73fe543280d56486ba50dd7920f8",
"161597ea880991021b75881f81e9242f3842810ca098dd0ebb3583c1d8c24215",
"85a7e6d2fdd3e0121fcd634fc26ce91a087862c9071940458781af6ff2bc921c",
"58ba73c41e659d0c43c56dc79d05e4e22dc667d6f0bdcb55c806025a54b55435",
"2bd5ec079cae50550ecb3791ff7eaef1fde... | 1.33429 |
chembl:1301593 | CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 | c779f72fa45391ec5ce91c20e0d234da5619aa6a6db6443fe0116b0b502f957e | [
"O=S(=O)(N=Cc1c(O)ccc2ccccc12)c1cccs1",
"CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1",
"Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1",
"CCC1(Cc2ccc(N)cc2)CCC(=O)NC1=O",
"Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12",
"O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12",
"Cc1c... | [
"a7452f8f18de715c8347bcda27cf5b013c4e73fe543280d56486ba50dd7920f8",
"161597ea880991021b75881f81e9242f3842810ca098dd0ebb3583c1d8c24215",
"85a7e6d2fdd3e0121fcd634fc26ce91a087862c9071940458781af6ff2bc921c",
"58ba73c41e659d0c43c56dc79d05e4e22dc667d6f0bdcb55c806025a54b55435",
"2bd5ec079cae50550ecb3791ff7eaef1fde... | 1.330982 |
chembl:1301593 | CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21 | c779f72fa45391ec5ce91c20e0d234da5619aa6a6db6443fe0116b0b502f957e | [
"CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1",
"CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O",
"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)[nH]n1",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",
"Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21",
"COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(CC4CC(OC5CC(O)C(O)C(C)O... | [
"c57a49fc9a6a305f582a5ff7a65f3d895256c0604fa889fbcd0504bfb7b62e8c",
"3a5a60aaf504515a92068c2e9bbdfdc2eb567427785d1b884d48c318e406c867",
"c46a89b5721a4ae26b9750e932c8abead8d6a2cc77c657166667d94ed89b8880",
"91ebfd820740c2dc8c9cd5a94ba0f48b262f8cf97faea52f389fcaa9291cf988",
"b32bbac781dcbca57a30d3838244b6e3591... | 1.330982 |
chembl:1301593 | Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1 | a54fbf7db26ddc092b03545b0f5f58f13d0abae88743a52c3b7063aa8356fe95 | [
"CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1",
"CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O",
"Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)[nH]n1",
"Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1",
"Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21",
"COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(CC4CC(OC5CC(O)C(O)C(C)O... | [
"c57a49fc9a6a305f582a5ff7a65f3d895256c0604fa889fbcd0504bfb7b62e8c",
"3a5a60aaf504515a92068c2e9bbdfdc2eb567427785d1b884d48c318e406c867",
"c46a89b5721a4ae26b9750e932c8abead8d6a2cc77c657166667d94ed89b8880",
"91ebfd820740c2dc8c9cd5a94ba0f48b262f8cf97faea52f389fcaa9291cf988",
"b32bbac781dcbca57a30d3838244b6e3591... | 1.329294 |
chembl:1301593 | Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1 | a54fbf7db26ddc092b03545b0f5f58f13d0abae88743a52c3b7063aa8356fe95 | [
"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(O)=NO",
"Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1",
"CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21",
"CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1",
"O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
"Nc1cccc(S(=O)(=O)N2CCCN(S(... | [
"7caa3ea9c1842ce97083661d065aa05a95bfb2e8889db0788787aeb18781e963",
"9361e58a928a7d462ee23aba86258c1336370776dd83a215b62ebdbf3011231a",
"8e978908c92939806475f4291717a390f3ace0b536f2bce0bfb52f134e50e8e7",
"e243fcfb02649539140ec21c05d25ab734fbc39a03400d61fc127ae68927a70f",
"aeedbe0219836683308ff7004a2c33a9a99... | 1.329294 |
chembl:1301593 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2 | cd5fac9146dd36373cb3a464ccf5d1f93bf115892d040d05ec9a84e9db766d39 | [
"CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(O)=NO",
"Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1",
"CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21",
"CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1",
"O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O",
"Nc1cccc(S(=O)(=O)N2CCCN(S(... | [
"7caa3ea9c1842ce97083661d065aa05a95bfb2e8889db0788787aeb18781e963",
"9361e58a928a7d462ee23aba86258c1336370776dd83a215b62ebdbf3011231a",
"8e978908c92939806475f4291717a390f3ace0b536f2bce0bfb52f134e50e8e7",
"e243fcfb02649539140ec21c05d25ab734fbc39a03400d61fc127ae68927a70f",
"aeedbe0219836683308ff7004a2c33a9a99... | 1.319312 |
chembl:1301593 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2 | cd5fac9146dd36373cb3a464ccf5d1f93bf115892d040d05ec9a84e9db766d39 | [
"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1",
"CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1",
"CCN(CCCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1",
"COc1ccc2c3n(c(=NC(=O)c4cccnc4)nc2c1OC)CCN3",
"O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1",
... | [
"3dfce9d8e81d3506b5195458458646846d3f2267c6cb4317755368a9f0771eee",
"1a7db99c06123673134c4083cea1189ce2a26ab408829392ac154f87617f4c36",
"11023515c4fd50bd2ba932654d7a3f1a8c9ab079d86d0b424d81b9eaa6086e0b",
"d8e15ea72a592099a1830558c3fcf908fe1e586671e3eea86178281b0af61298",
"0801bc360fb1d4dcca6ed737e50cce48cc5... | 1.319312 |
chembl:1301593 | OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 | 88196eba8798dd758852f7b814dff81a0fe89baf3253818a0abd36085498a2e0 | [
"CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1",
"CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1",
"CCN(CCCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1",
"COc1ccc2c3n(c(=NC(=O)c4cccnc4)nc2c1OC)CCN3",
"O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1",
... | [
"3dfce9d8e81d3506b5195458458646846d3f2267c6cb4317755368a9f0771eee",
"1a7db99c06123673134c4083cea1189ce2a26ab408829392ac154f87617f4c36",
"11023515c4fd50bd2ba932654d7a3f1a8c9ab079d86d0b424d81b9eaa6086e0b",
"d8e15ea72a592099a1830558c3fcf908fe1e586671e3eea86178281b0af61298",
"0801bc360fb1d4dcca6ed737e50cce48cc5... | 1.319312 |
chembl:1301593 | OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1 | 88196eba8798dd758852f7b814dff81a0fe89baf3253818a0abd36085498a2e0 | [
"NC(=O)c1ccc(I)c([N+](=O)[O-])c1",
"CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O",
"CCC(C)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CCc3ccccc32)CC1",
"COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O",
"Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCO... | [
"9bde914a8abfee3d7d328af5e63227cb47f2ebe5ec961984926e9ccd50415cea",
"597c8b0ac30c75fc156e1a7e06a2097d72b3285eda81732979fe94f574665634",
"3b9c06e7995335c499fd56d0b4f69453f012815e1321a23e91bc94d5c2f4929c",
"8d79e375f7efe75b4ab11802e1504cb3910b5cc7c29b206cd70317c68cf12748",
"f48386cf43011174fde519b71e9a972a491... | 1.319312 |
chembl:1301593 | O=C(C=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1 | 69b3c8afb7a813b76eb556108ce920e6dbe5abf8283785d60b4a8ce9a69f1ce6 | [
"NC(=O)c1ccc(I)c([N+](=O)[O-])c1",
"CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O",
"CCC(C)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CCc3ccccc32)CC1",
"COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O",
"Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCO... | [
"9bde914a8abfee3d7d328af5e63227cb47f2ebe5ec961984926e9ccd50415cea",
"597c8b0ac30c75fc156e1a7e06a2097d72b3285eda81732979fe94f574665634",
"3b9c06e7995335c499fd56d0b4f69453f012815e1321a23e91bc94d5c2f4929c",
"8d79e375f7efe75b4ab11802e1504cb3910b5cc7c29b206cd70317c68cf12748",
"f48386cf43011174fde519b71e9a972a491... | 1.315974 |
chembl:1301593 | O=C(C=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1 | 69b3c8afb7a813b76eb556108ce920e6dbe5abf8283785d60b4a8ce9a69f1ce6 | [
"Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1",
"C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1",
"COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2",
"CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21",
"COc1ccc(Cc2sc(=O)[nH]c2O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1",
"O=... | [
"e9fff372ea4c83d23eb127c013681c7a03e2ceabcbad5adad0b23a76b07a9679",
"dd1e60969e37fbd4e88fbdc1ec9b4b2aa6ce46faaa8e5ccc54132a8cf405ec7d",
"f1160f32600c36a6ba360d5db9b4437e7dcf16d5312e8b05a6ada8ab42dd13b3",
"f194b19c7a463e2d7705dbbfc51804612a923c75e8196f25b00af05e04c0e558",
"bd8e74c85d34f935ff9c386c31a1f67e2fd... | 1.315974 |
chembl:1301593 | Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 | 865d3fab58dcd97598c14dad3c7368ee315ec9b4f08415b3ca74687d41288b05 | [
"Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1",
"C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1",
"COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2",
"CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21",
"COc1ccc(Cc2sc(=O)[nH]c2O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1",
"O=... | [
"e9fff372ea4c83d23eb127c013681c7a03e2ceabcbad5adad0b23a76b07a9679",
"dd1e60969e37fbd4e88fbdc1ec9b4b2aa6ce46faaa8e5ccc54132a8cf405ec7d",
"f1160f32600c36a6ba360d5db9b4437e7dcf16d5312e8b05a6ada8ab42dd13b3",
"f194b19c7a463e2d7705dbbfc51804612a923c75e8196f25b00af05e04c0e558",
"bd8e74c85d34f935ff9c386c31a1f67e2fd... | 1.312637 |
chembl:1301593 | Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 | 865d3fab58dcd97598c14dad3c7368ee315ec9b4f08415b3ca74687d41288b05 | [
"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1",
"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1",
"O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1",
"O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1",
"Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1",
"C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)... | [
"133e5664b8caeabe6884ea1abf9470a413a8d6aa797a07bc1da587f01cccf0b5",
"f99cb62860a4576f9af9481798e68a5b3b7ab84b56b907711c93140992961586",
"ccf5936ede7021bbf92984cb19bb51a3712ffaaa33f51b0e813820423265058a",
"44d53f495a9440fc4abae39a36eef29fe3a0a2f2f637f8a74a039879da4eaf34",
"8c17ddeae6f82d2827ec8f9dcb7b13e7d0c... | 1.312637 |
chembl:1301593 | Cc1c(CN2CCN(C(=O)C(C)C)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 | b254e6b50f3ef7dcf8437cb96bc537b317c63e7bb6adce3e10513ab24bd0e376 | [
"Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1",
"C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1",
"O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1",
"O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1",
"Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1",
"C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)... | [
"133e5664b8caeabe6884ea1abf9470a413a8d6aa797a07bc1da587f01cccf0b5",
"f99cb62860a4576f9af9481798e68a5b3b7ab84b56b907711c93140992961586",
"ccf5936ede7021bbf92984cb19bb51a3712ffaaa33f51b0e813820423265058a",
"44d53f495a9440fc4abae39a36eef29fe3a0a2f2f637f8a74a039879da4eaf34",
"8c17ddeae6f82d2827ec8f9dcb7b13e7d0c... | 1.30431 |
chembl:1301593 | Cc1c(CN2CCN(C(=O)C(C)C)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12 | b254e6b50f3ef7dcf8437cb96bc537b317c63e7bb6adce3e10513ab24bd0e376 | [
"Cc1cccc(-c2nn3c(c2-c2ccnc4cc(C(N)=O)ccc24)CCC3)n1",
"Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2",
"Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1",
"O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl",
"CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1",
"O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12",
... | [
"d702d96c9875c12dd1db27e7ed211a9b893813ece4094efd829587ed7b095f4e",
"7162b2b36c483d164ebf95f3138680fc28b9a0c919436919d47a15bec1eaffec",
"d398c4893b3a70adf60f4b116e74c69e83bd3cb1db98314e6489b0abfdf7f72f",
"ce9903a2c6f6dd942e55b97d016af4fecd98da244947c78801ab3de0a40f9bde",
"1ce1fde53c7e0149731730208c0b120cfc7... | 1.30431 |
chembl:1301593 | Cn1cc(O)nc1NC(=O)Nc1cccc(Cl)c1 | d32a20332cec252c5dd1bf3d2116db5c0d22d23f267a11f5be525bef1c921649 | [
"Cc1cccc(-c2nn3c(c2-c2ccnc4cc(C(N)=O)ccc24)CCC3)n1",
"Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2",
"Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1",
"O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl",
"CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1",
"O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12",
... | [
"d702d96c9875c12dd1db27e7ed211a9b893813ece4094efd829587ed7b095f4e",
"7162b2b36c483d164ebf95f3138680fc28b9a0c919436919d47a15bec1eaffec",
"d398c4893b3a70adf60f4b116e74c69e83bd3cb1db98314e6489b0abfdf7f72f",
"ce9903a2c6f6dd942e55b97d016af4fecd98da244947c78801ab3de0a40f9bde",
"1ce1fde53c7e0149731730208c0b120cfc7... | 1.302641 |
chembl:1301593 | Cn1cc(O)nc1NC(=O)Nc1cccc(Cl)c1 | d32a20332cec252c5dd1bf3d2116db5c0d22d23f267a11f5be525bef1c921649 | [
"COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1",
"NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1",
"O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1",
"O=C1CCCC2=NC(Nc3nc4ccccc4o3)=NC(c3[nH]ncc3Cl)C12",
"N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1",
"CCOc1cc(C(=O... | [
"7b2feb3ec2bd737971ca7ffa07d1dbdad07dcd1aa6746f30ccd577a1fe7e5428",
"60f8fb8959b65724d3f899ee59f29a7f867e49303f910bfda4d40df86fc396e0",
"d1822d4a712f764c1e6a6d2a26e2b1bef82db1cb848798f97e6e5ff6c9f849b6",
"2f7f6b629d8a681c7348a69174e33caae5b5d4eb052bb7bb1e2f094195b612a0",
"8200f8bebbabbc8dde876310ab7eccf54c2... | 1.302641 |
chembl:1301593 | COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4CC(C)OC(C)C4)nc3n2)cc1CO | 8f42a9246a8d519fb8ff76aca6425d724b829850264094e2b564f16490eb3997 | [
"COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1",
"NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1",
"O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1",
"O=C1CCCC2=NC(Nc3nc4ccccc4o3)=NC(c3[nH]ncc3Cl)C12",
"N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1",
"CCOc1cc(C(=O... | [
"7b2feb3ec2bd737971ca7ffa07d1dbdad07dcd1aa6746f30ccd577a1fe7e5428",
"60f8fb8959b65724d3f899ee59f29a7f867e49303f910bfda4d40df86fc396e0",
"d1822d4a712f764c1e6a6d2a26e2b1bef82db1cb848798f97e6e5ff6c9f849b6",
"2f7f6b629d8a681c7348a69174e33caae5b5d4eb052bb7bb1e2f094195b612a0",
"8200f8bebbabbc8dde876310ab7eccf54c2... | 1.290974 |
chembl:1301593 | COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4CC(C)OC(C)C4)nc3n2)cc1CO | 8f42a9246a8d519fb8ff76aca6425d724b829850264094e2b564f16490eb3997 | [
"CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1",
"CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1",
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F",
"CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1",
"CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ccc(-c2cccc(F)c2)cn1",
"CCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(... | [
"ef641fb4f68038aeb99df706fe1fdf72e0bb139802f5f23d1070f50058d02dc1",
"0e00a222d76b225ef5470a43180bbb1d397376df415156594eeebe3305728d0e",
"26afd4aa3804c410b7f9cd6e1e44d037be372b239dd9f8502663b438a54ba89c",
"390b292ea15e59dd4e1858f81eb71ae756aede85ec84551923ce5f47fa1e187a",
"9ae7558e372479df6f6e8edc04cc801e3cc... | 1.290974 |
chembl:1301593 | Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 | 39a2d9f0b845c9544cc866011679de14f64bf3afd0650dfc301e1e4eaaf89672 | [
"CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1",
"CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1",
"CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F",
"CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1",
"CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ccc(-c2cccc(F)c2)cn1",
"CCOc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)cc(... | [
"ef641fb4f68038aeb99df706fe1fdf72e0bb139802f5f23d1070f50058d02dc1",
"0e00a222d76b225ef5470a43180bbb1d397376df415156594eeebe3305728d0e",
"26afd4aa3804c410b7f9cd6e1e44d037be372b239dd9f8502663b438a54ba89c",
"390b292ea15e59dd4e1858f81eb71ae756aede85ec84551923ce5f47fa1e187a",
"9ae7558e372479df6f6e8edc04cc801e3cc... | 1.289307 |
chembl:1301593 | Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 | 39a2d9f0b845c9544cc866011679de14f64bf3afd0650dfc301e1e4eaaf89672 | [
"O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1",
"CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO",
"CCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O",
"CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F",
"CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1",
"Cc1cccc(-c2nn(C(=S)Nc... | [
"0dff94fc61d5192df7100676b78312ca4e439ab535ed47896855563f64a57832",
"895a6450d26bab297b90dce88bffe87e324df759deb5b59b98e2f1a5788ad834",
"61bbe84f5de5ddadc2b86c242ff2291283f2638af7acdc36eb57a11132e6a80b",
"2f586f29cf05ff4f10ad2938e54d3473ab5ccf8c5faabc236d940f2699150528",
"38dce27beaadc875f3e791fccf840dc9e22... | 1.289307 |
chembl:1301593 | NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N | f0c4c1ccd8c5ba541adb3e5fed2a520de84f21d6cc5ea83788362060be9529f8 | [
"O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1",
"CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO",
"CCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O",
"CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F",
"CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1",
"Cc1cccc(-c2nn(C(=S)Nc... | [
"0dff94fc61d5192df7100676b78312ca4e439ab535ed47896855563f64a57832",
"895a6450d26bab297b90dce88bffe87e324df759deb5b59b98e2f1a5788ad834",
"61bbe84f5de5ddadc2b86c242ff2291283f2638af7acdc36eb57a11132e6a80b",
"2f586f29cf05ff4f10ad2938e54d3473ab5ccf8c5faabc236d940f2699150528",
"38dce27beaadc875f3e791fccf840dc9e22... | 1.289307 |
chembl:1301593 | NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N | f0c4c1ccd8c5ba541adb3e5fed2a520de84f21d6cc5ea83788362060be9529f8 | [
"CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21",
"NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21",
"COc1ccc(CC2=NC(=O)C3C(C)N=C(C(CCc4ccccc4)C(C)O)N3N2)cc1OC",
"CC(=O)NC(C)c1ccc(Oc2ccc(OC(C)C)cc2)cc1",
"CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1",
"CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1",
"Cn1c(=O)c(F)c(Nc2ccc... | [
"ed2c5232d8c2082f41f3a02fac05175cefa9112253349cda20fc340c67bdcbe4",
"60100eb26fedd8c2995169c2ed4b575377943334a500cee835bfbbc1e8201aa4",
"b546b3b6d9bcd42bf9b33868f7a3103e97b4046ed0ce89a1e8c0207840a862c3",
"6cfdd2860a8b7f72f7ba70dc870418ae7e1dc72ce483c8660db4dd5109addb0f",
"b47cc2fcda760cd2cc7b63b725d323033e4... | 1.289307 |
chembl:1301593 | CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 09604d4145a7c21c17b5731ec5fcd40526122ed24d8d6ae426e6f65f7ea15536 | [
"CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21",
"NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21",
"COc1ccc(CC2=NC(=O)C3C(C)N=C(C(CCc4ccccc4)C(C)O)N3N2)cc1OC",
"CC(=O)NC(C)c1ccc(Oc2ccc(OC(C)C)cc2)cc1",
"CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1",
"CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1",
"Cn1c(=O)c(F)c(Nc2ccc... | [
"ed2c5232d8c2082f41f3a02fac05175cefa9112253349cda20fc340c67bdcbe4",
"60100eb26fedd8c2995169c2ed4b575377943334a500cee835bfbbc1e8201aa4",
"b546b3b6d9bcd42bf9b33868f7a3103e97b4046ed0ce89a1e8c0207840a862c3",
"6cfdd2860a8b7f72f7ba70dc870418ae7e1dc72ce483c8660db4dd5109addb0f",
"b47cc2fcda760cd2cc7b63b725d323033e4... | 1.287639 |
chembl:1301593 | CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 09604d4145a7c21c17b5731ec5fcd40526122ed24d8d6ae426e6f65f7ea15536 | [
"CC(N)C1CCC(C(=O)Nc2ccncc2)CC1",
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1",
"CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12",
"COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C",
"CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1",
"O=C(Nc... | [
"f81b2572be3873da70149ac2ae0193b0bcfa13644d76e68af0652ed135ddc705",
"a4bbb5c03fec15f192cdfce8e0c9cabe987c7e1d1b4c51e8d053587d857acb3b",
"74f0fa027b20e040a0a52698478a419136d82b9f22e83a0d3b4ed12c35e88f52",
"6fcbb8630f55f56bb3408bacd90ab093f853d4f59926687fe0a478d6fc0e88fb",
"89520f20b3edf8936a94516b2fd2cf7834b... | 1.287639 |
chembl:1301593 | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 | bb1a027e28e50a563d239fc0e0d3ec980c1b06c067ccbcb02052ce0f9a86731b | [
"CC(N)C1CCC(C(=O)Nc2ccncc2)CC1",
"COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC",
"CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1",
"CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12",
"COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C",
"CC(C)(C)OC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1",
"O=C(Nc... | [
"f81b2572be3873da70149ac2ae0193b0bcfa13644d76e68af0652ed135ddc705",
"a4bbb5c03fec15f192cdfce8e0c9cabe987c7e1d1b4c51e8d053587d857acb3b",
"74f0fa027b20e040a0a52698478a419136d82b9f22e83a0d3b4ed12c35e88f52",
"6fcbb8630f55f56bb3408bacd90ab093f853d4f59926687fe0a478d6fc0e88fb",
"89520f20b3edf8936a94516b2fd2cf7834b... | 1.284306 |
chembl:1301593 | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 | bb1a027e28e50a563d239fc0e0d3ec980c1b06c067ccbcb02052ce0f9a86731b | [
"CCC(CC)C(C)C1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1",
"OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC",
"Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1",
"OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1",
"CC(C)(C)c1cc(C(=O)O)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1",
... | [
"210251aad6838c415fb48b95dca42f0cd94f00819eda7ff05456c55e207c399d",
"b2a43c9f56b42184d7bd7b34a4ceed9028e552e272ba9835d0020ac47226fe2c",
"dedac7de255bd7f24d3a2cffb73cf0fb2c6866599772502c6e4f529bfb91add8",
"b703cdaddcf02796142c05355f6a93525daaa8187389237e1e230d9e207a2ff4",
"2f4e358bee0e88267ea29c4605c228a809e... | 1.284306 |
chembl:1301694 | CCn1nc(-c2cccnc2)nc2c(=O)n(C)c(=O)nc1-2 | a716e49e9982d2412844347fbef1ca27cf3195778fb38944f69f6c56f6f48067 | [
"CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1",
"CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(S(=O)(=O)N2CCOCC2)c1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccno4)o3)cc2)CC1",
"O=C(Nc1nnc(-c2cc... | [
"90d75c8b8bbd166dcb91430decf96cc866c10827c485b4306dac4cabb74cc3d2",
"12b7513b7e1f6ca34fbecbc73f931a2b3b040fa21e36699fbaf979b0fadf037c",
"9a3108448088cf6fb91b0f79174351e528be0d94c8757ff1c4f81bd23a5c668c",
"6e159b697631ef387060d6d8e7d3b66087e9ae8bfe44ec027bb91c3c68c4ab81",
"beaf33f3aca7c482ac5fb8fe26f38029f07... | 1.570333 |
chembl:1301694 | CCn1nc(-c2cccnc2)nc2c(=O)n(C)c(=O)nc1-2 | a716e49e9982d2412844347fbef1ca27cf3195778fb38944f69f6c56f6f48067 | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)CC1",
"Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)CC1",
"O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=... | [
"3ca5a3aa250d466af55b243140b47c24267da9c99e1b187b8899c350570a8b61",
"cf0acbf5f287b43eb0808fe2fe92b4f478b96fba85852f94ddaad663dd250b6b",
"0c85b102a2cbf59ec7c71a6f5dc32b177777bb066b88c621dd1d4f19822aa03b",
"ee3da5c814b8da7b970f8234e01253a03b4ee11ca3906367578feef1f6d8edd7",
"13bc0454348f8add86998f1dea2f5cd12a7... | 1.570333 |
chembl:1301694 | c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1 | 2f521e1671c8abbe8ca64dc95f6da0f31918362a505afc12fe7c243b1fd4b0de | [
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4CC4)o3)cc2)CC1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)CC1",
"Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cccs4)o3)cc2)CC1",
"O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1",
"COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=... | [
"3ca5a3aa250d466af55b243140b47c24267da9c99e1b187b8899c350570a8b61",
"cf0acbf5f287b43eb0808fe2fe92b4f478b96fba85852f94ddaad663dd250b6b",
"0c85b102a2cbf59ec7c71a6f5dc32b177777bb066b88c621dd1d4f19822aa03b",
"ee3da5c814b8da7b970f8234e01253a03b4ee11ca3906367578feef1f6d8edd7",
"13bc0454348f8add86998f1dea2f5cd12a7... | 1.557333 |
chembl:1301694 | c1ccc(-c2n[nH]c(-c3ccncc3)n2)nc1 | 2f521e1671c8abbe8ca64dc95f6da0f31918362a505afc12fe7c243b1fd4b0de | [
"CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)s1",
"Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)o1",
"CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1",
"CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1",
"O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(S(=O)(=... | [
"19a994d702864511e415bbed1ffbe7952af7d271f7a7a5aeb9aa1b8cb5f4c870",
"d850932c56fb4049f137dca0aa890c3663f14433bbe37a1b5bcb7bf1b2e66311",
"90d75c8b8bbd166dcb91430decf96cc866c10827c485b4306dac4cabb74cc3d2",
"12b7513b7e1f6ca34fbecbc73f931a2b3b040fa21e36699fbaf979b0fadf037c",
"9a3108448088cf6fb91b0f79174351e528b... | 1.557333 |
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