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 |
|---|---|---|---|---|---|
pubchem:939 | Cc1onc(-c2ccccc2)c1C(=O)N1CCCSC1=Nc1ccccc1 | df2fd2c54891d47ff3de984753ff1b9385e4894773beec07eee50c3c7c441491 | [
"Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(N)=O",
"Cn1cccc1Cc1nnc(SCC(N)=O)n1CCc1ccccc1",
"CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1",
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1",
"Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O",
"CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)c(C)o2)cc1",
"Cc1ccccc1NC(=O)N... | [
"0aeb9bf6d6def8f1e5f956e08a0872586e33ebd992888dbee3d2e2bf1de1defa",
"6808bb7ad833be555fb491ad21d8d77fabd5cf511e611f56a24858585b988094",
"b910988a0331443756a41f7161ebb161f3dd8b769027eb92050305d8b7e60690",
"4633d3cf64f8a3c217ef997cce5ba704a6257c62d057ff97b62684b5bec84072",
"ad8641ab5b2f8bbca9f5098148b6967a29a... | 1.253333 |
pubchem:939 | Cc1onc(-c2ccccc2)c1C(=O)N1CCCSC1=Nc1ccccc1 | df2fd2c54891d47ff3de984753ff1b9385e4894773beec07eee50c3c7c441491 | [
"CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1-n1nc(C)cc1C",
"Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c(C)o1",
"C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21",
"CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)ccc1OC",
"CCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1",
"O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NC1CC1... | [
"9eb15685ce2645f59b12872ebf55bc8fe12e7da5b4280dc153a1d5a78e46f33b",
"7610a3ea50979a1f68a3a8d1bc7f9f817bf3f91e448a30100828c4849b5c9609",
"89f8146e8cd1f39e12d2ce318edcfc3c523a3b941da3d7426373f72a26da9a59",
"58ac31ae819004f11e7227c9c98153fae22a160c6b6245a0f265bc57b7992e41",
"338003629aff4066fed6e8632e25817902e... | 1.253333 |
pubchem:939 | COC(=O)C1=C(C)OC(=N)C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl | 424bc5940d90368cff9b72a0b2e030ab265a60a9c9beb91cce6b90614fd255e5 | [
"CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1-n1nc(C)cc1C",
"Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c(C)o1",
"C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21",
"CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)ccc1OC",
"CCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1",
"O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NC1CC1... | [
"9eb15685ce2645f59b12872ebf55bc8fe12e7da5b4280dc153a1d5a78e46f33b",
"7610a3ea50979a1f68a3a8d1bc7f9f817bf3f91e448a30100828c4849b5c9609",
"89f8146e8cd1f39e12d2ce318edcfc3c523a3b941da3d7426373f72a26da9a59",
"58ac31ae819004f11e7227c9c98153fae22a160c6b6245a0f265bc57b7992e41",
"338003629aff4066fed6e8632e25817902e... | 1.253333 |
pubchem:939 | COC(=O)C1=C(C)OC(=N)C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl | 424bc5940d90368cff9b72a0b2e030ab265a60a9c9beb91cce6b90614fd255e5 | [
"CCOC(=O)C1=C(C)OC(=N)C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12",
"O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1",
"CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1",
"Nc1ccc2c(c1)COc1ccccc1O2",
"COc1cccc(C2CC(c3ccccc3OC)n3nc(N)nc3N2)c1",
"Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1",
"COCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2cccc... | [
"a635cc79e5a480fab28c80a22cb3957c04804c4d09dd11af4d8b88f209b89ea9",
"c91cfc8cf3c3a5f85ba91a1e7cd378a5c39adb626fc8c863831a3174f502288c",
"aae6ad9e68041b24a557a571426bb5edab4de24d56a1733b659cac569894e7d8",
"79b4c7955f115ce14816a7dd1512335b5898cd42b73d5e32c86301f2f1e94a1e",
"ab342f14ab4ca8d29d32b7877ec802607db... | 1.253333 |
pubchem:939 | Oc1ccccc1-c1cc(C(F)(F)C(F)F)nc(-c2ccccc2)n1 | be2cb2dd3a5d5415e9bbb3e0fc7ea2cef9d752cd7febbbff76c6d94e5348e3a5 | [
"CCOC(=O)C1=C(C)OC(=N)C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12",
"O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1",
"CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1",
"Nc1ccc2c(c1)COc1ccccc1O2",
"COc1cccc(C2CC(c3ccccc3OC)n3nc(N)nc3N2)c1",
"Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1",
"COCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2cccc... | [
"a635cc79e5a480fab28c80a22cb3957c04804c4d09dd11af4d8b88f209b89ea9",
"c91cfc8cf3c3a5f85ba91a1e7cd378a5c39adb626fc8c863831a3174f502288c",
"aae6ad9e68041b24a557a571426bb5edab4de24d56a1733b659cac569894e7d8",
"79b4c7955f115ce14816a7dd1512335b5898cd42b73d5e32c86301f2f1e94a1e",
"ab342f14ab4ca8d29d32b7877ec802607db... | 1.253333 |
pubchem:939 | Oc1ccccc1-c1cc(C(F)(F)C(F)F)nc(-c2ccccc2)n1 | be2cb2dd3a5d5415e9bbb3e0fc7ea2cef9d752cd7febbbff76c6d94e5348e3a5 | [
"Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21",
"CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1",
"O=S(=O)(c1ccccc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1",
"Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1",
"CCn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O",
"Cc1cnc(NC(=... | [
"846e66233ade22fe77148cf3bb1ea4a8d9d5ebf773a55fc8e1f38bc41415c9f3",
"71f16ee41ce78bf870d51ff6cba10569bc29e1ae50319e84120e36a8744ea781",
"c1acaf6ac874bcf684fe8e19880d7857aa6fd7ac91caf7b6e103f0bde40b8165",
"02c6bdc4c5dd51adbf1595368c3d6f58408681add8dfb6ab1e6d3644bb798177",
"f8bdf84f43efa09b7d373c1a0d7f8121832... | 1.253333 |
pubchem:939 | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1 | 297ee298903c001393cc0c54fa635b9974027e22d89e7b733cfbc630aab0aa18 | [
"Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21",
"CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1",
"O=S(=O)(c1ccccc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1",
"Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC(C(=O)NC(C)c2ccc3c(c2)OCCO3)C1",
"CCn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O",
"Cc1cnc(NC(=... | [
"846e66233ade22fe77148cf3bb1ea4a8d9d5ebf773a55fc8e1f38bc41415c9f3",
"71f16ee41ce78bf870d51ff6cba10569bc29e1ae50319e84120e36a8744ea781",
"c1acaf6ac874bcf684fe8e19880d7857aa6fd7ac91caf7b6e103f0bde40b8165",
"02c6bdc4c5dd51adbf1595368c3d6f58408681add8dfb6ab1e6d3644bb798177",
"f8bdf84f43efa09b7d373c1a0d7f8121832... | 1.25 |
pubchem:939 | Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1 | 297ee298903c001393cc0c54fa635b9974027e22d89e7b733cfbc630aab0aa18 | [
"O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1",
"CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1",
"Cc1ccc2nc(SCC(=O)O)nc(C)c2c1",
"Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1",
"Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C",
"CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1",
"CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O"
] | [
"ee68f6fd8d980a302d3773b0adef363c50e10612f665f2d95150d26d9d3061ed",
"e253eccfb490d93470d6287afbf9c3beccbbef5b4711316a569debb69f860f8b",
"8ee6610fb4a79d536fa8497c759350d60e002e46d630bea15f8527a7272cdd15",
"a85f5ceee9b720fe81bf625a726ce3f6ee253f69b8a89f1cb6f3499f018793c0",
"fc3b6d15d9161dfaa8a389c254d770efb7c... | 1.25 |
pubchem:939 | CN(Cc1ccco1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21 | aa763a1303224f1d1376d7ad5f821997bc5990e42c28cb422a7f77427464ed30 | [
"O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1",
"CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1",
"Cc1ccc2nc(SCC(=O)O)nc(C)c2c1",
"Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1",
"Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)c1C",
"CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1",
"CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O"
] | [
"ee68f6fd8d980a302d3773b0adef363c50e10612f665f2d95150d26d9d3061ed",
"e253eccfb490d93470d6287afbf9c3beccbbef5b4711316a569debb69f860f8b",
"8ee6610fb4a79d536fa8497c759350d60e002e46d630bea15f8527a7272cdd15",
"a85f5ceee9b720fe81bf625a726ce3f6ee253f69b8a89f1cb6f3499f018793c0",
"fc3b6d15d9161dfaa8a389c254d770efb7c... | 1.25 |
pubchem:939 | CN(Cc1ccco1)C(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21 | aa763a1303224f1d1376d7ad5f821997bc5990e42c28cb422a7f77427464ed30 | [
"COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1",
"CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1",
"CCOc1ccc(N(C(C)C(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1",
"O=C1CC(=NCc2ccccc2)C2(CCCCC2)O1",
"COc1cc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc(OC)c1",
"c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1",
"COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1... | [
"a7872518ccc52b0802ab3cb92dd6b2fc2c021fc9a0318758fc0de3cbe2a8a103",
"7fa66b87875907d212be28723cd62569740853bd4e51ca5d7bc2c99ab5c8354a",
"36420ccdccb2b07e5c232d806161a35bf26a656d54aa26fbaea48d07447e9ff2",
"644b4da5e6165aec959ea199c391c3d69111d6c921e33d397a996a5035f9b627",
"fc8fb8f533a70aed7bb70b6c05f7d72273d... | 1.25 |
pubchem:939 | COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1 | 13b18b9f007afc0d3c94f6160dec38baa7ef47a0307e81f0819c69c3befaaa2e | [
"COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1",
"CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1",
"CCOc1ccc(N(C(C)C(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1",
"O=C1CC(=NCc2ccccc2)C2(CCCCC2)O1",
"COc1cc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc(OC)c1",
"c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1",
"COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1... | [
"a7872518ccc52b0802ab3cb92dd6b2fc2c021fc9a0318758fc0de3cbe2a8a103",
"7fa66b87875907d212be28723cd62569740853bd4e51ca5d7bc2c99ab5c8354a",
"36420ccdccb2b07e5c232d806161a35bf26a656d54aa26fbaea48d07447e9ff2",
"644b4da5e6165aec959ea199c391c3d69111d6c921e33d397a996a5035f9b627",
"fc8fb8f533a70aed7bb70b6c05f7d72273d... | 1.25 |
pubchem:939 | COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1 | 13b18b9f007afc0d3c94f6160dec38baa7ef47a0307e81f0819c69c3befaaa2e | [
"CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1",
"C=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21",
"O=C(C1COc2ccccc2O1)N1CCCC1",
"O=c1c2ccccc2ncn1-c1ccc2c(c1)OCCO2",
"COc1cc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)ccc1O",
"Cc1cc(SCNC(=O)c2ccccc2)ncn1",
"CCn1c(C)c(C(=O)O)c2cc(OC)ccc21"
] | [
"16e5d08b160386be5febf047cff142065b062c81498496c69565e7bd58957d48",
"066074aacbe41c1c14a29fa001cdf0fe47bb55a466a7bb1413960d90781529cc",
"460afc31d4492f82f649d775e7f71c28edf86c9678cddab02ffc53316a5f2221",
"f4223e4d19362a44b8b12abeb7693c7978bed3eb2b918c0c1987b41eec3e8990",
"815728d085a580edbfb4c8707a63c9ed1f7... | 1.25 |
pubchem:939 | O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCCCC1 | 62e29fac7a6e0b7b4d50631c7c663ae54b3bd709e1f7945d23667c0b43e731b9 | [
"CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1",
"C=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21",
"O=C(C1COc2ccccc2O1)N1CCCC1",
"O=c1c2ccccc2ncn1-c1ccc2c(c1)OCCO2",
"COc1cc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)ccc1O",
"Cc1cc(SCNC(=O)c2ccccc2)ncn1",
"CCn1c(C)c(C(=O)O)c2cc(OC)ccc21"
] | [
"16e5d08b160386be5febf047cff142065b062c81498496c69565e7bd58957d48",
"066074aacbe41c1c14a29fa001cdf0fe47bb55a466a7bb1413960d90781529cc",
"460afc31d4492f82f649d775e7f71c28edf86c9678cddab02ffc53316a5f2221",
"f4223e4d19362a44b8b12abeb7693c7978bed3eb2b918c0c1987b41eec3e8990",
"815728d085a580edbfb4c8707a63c9ed1f7... | 1.25 |
pubchem:939 | O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCCCC1 | 62e29fac7a6e0b7b4d50631c7c663ae54b3bd709e1f7945d23667c0b43e731b9 | [
"COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC",
"O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1",
"CCC(=NCC1CCCO1)c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O",
"CC(C)CC(=O)Nc1cccc(-c2cn3ccsc3n2)c1",
"CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)noc2C)cc1",
"O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1",
"CS... | [
"739d1c9c6f1bca36638b83e0af8a17f5195862d2fb2a04106605ec2276d3a8c5",
"8099ecda06dc05385b15b107d7fea8e282012710c23a241f1d247f0eb8009ed8",
"d7a01c9bdd7aa66b0c75e5cceece0f0f85508b0d9e97bf9efa601e98d5a5bb79",
"763d3665740c6dc4da279cc3e2133aab51df5403538edc90295d7fac6a9381b5",
"2df114cff3fba20d18c2ad05af7d3f33e1c... | 1.25 |
pubchem:939 | Cc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1 | 47d20915197fc44b5ea5a0189aa429cc68e1552d42fbf7126b5d9fefb2d3b94c | [
"COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC",
"O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1",
"CCC(=NCC1CCCO1)c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O",
"CC(C)CC(=O)Nc1cccc(-c2cn3ccsc3n2)c1",
"CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)noc2C)cc1",
"O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1",
"CS... | [
"739d1c9c6f1bca36638b83e0af8a17f5195862d2fb2a04106605ec2276d3a8c5",
"8099ecda06dc05385b15b107d7fea8e282012710c23a241f1d247f0eb8009ed8",
"d7a01c9bdd7aa66b0c75e5cceece0f0f85508b0d9e97bf9efa601e98d5a5bb79",
"763d3665740c6dc4da279cc3e2133aab51df5403538edc90295d7fac6a9381b5",
"2df114cff3fba20d18c2ad05af7d3f33e1c... | 1.25 |
pubchem:939 | Cc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1 | 47d20915197fc44b5ea5a0189aa429cc68e1552d42fbf7126b5d9fefb2d3b94c | [
"Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1",
"CN1C(=O)C2C=CC1c1c2c(O)n(-c2ccccc2)c1O",
"CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1",
"Cc1nc2ccc(Br)cn2c(=O)c1Cl",
"CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3",
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1",
"COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc... | [
"b3bc41707135e31aaee23831e21d9bbb6688283b9a677d2072dbcb228a2df41a",
"e48d60c674d97b83f83209eb481f8a61386b6fb8080c8e04c688e6e3215ba95b",
"9b786537a3a68cb4962d468c78720ee4bdeacecb3489435788ac1562385cb03d",
"cd66dbae06fb01dd9f2ded19fa4de859b19982e1a154cd8fb195bab8cbc65fea",
"7ed4e032fc00412ebbbb4c62479c2fc9e7a... | 1.25 |
pubchem:939 | COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)cc1 | 2bf263b43e2b05522c2022cfd4af72aae6d83bc3f3f2801ce98f155837f6d36d | [
"Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1",
"CN1C(=O)C2C=CC1c1c2c(O)n(-c2ccccc2)c1O",
"CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1",
"Cc1nc2ccc(Br)cn2c(=O)c1Cl",
"CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3",
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1",
"COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc... | [
"b3bc41707135e31aaee23831e21d9bbb6688283b9a677d2072dbcb228a2df41a",
"e48d60c674d97b83f83209eb481f8a61386b6fb8080c8e04c688e6e3215ba95b",
"9b786537a3a68cb4962d468c78720ee4bdeacecb3489435788ac1562385cb03d",
"cd66dbae06fb01dd9f2ded19fa4de859b19982e1a154cd8fb195bab8cbc65fea",
"7ed4e032fc00412ebbbb4c62479c2fc9e7a... | 1.25 |
pubchem:939 | COc1ccc(C2=NOC(Cn3c(=O)cc(C)c4ccccc43)C2)cc1 | 2bf263b43e2b05522c2022cfd4af72aae6d83bc3f3f2801ce98f155837f6d36d | [
"O=S1(=O)N=C(Oc2ccccc2)c2ccccc21",
"COc1ccc(CNc2n[nH]c(SC)n2)cc1OC",
"Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(N)=O",
"Cn1cccc1Cc1nnc(SCC(N)=O)n1CCc1ccccc1",
"CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1",
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1",
"Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O"
] | [
"cf60668edc1e02f21f20c2d848816f0d1e4e6cb6cc491b95ad4a6f83fe8159bb",
"a5c1520066e1f29fbe4da52273a915af8e8b76ef3a0847eb5ac3207f1e1922f3",
"0aeb9bf6d6def8f1e5f956e08a0872586e33ebd992888dbee3d2e2bf1de1defa",
"6808bb7ad833be555fb491ad21d8d77fabd5cf511e611f56a24858585b988094",
"b910988a0331443756a41f7161ebb161f3d... | 1.25 |
pubchem:939 | CCc1ccccc1Nc1ncc(O)n1Cc1ccc(OC)cc1 | 0b2dc62f44a020896fa8732483745a00c9681fbe68d55e1661679f9260dd9a9a | [
"O=S1(=O)N=C(Oc2ccccc2)c2ccccc21",
"COc1ccc(CNc2n[nH]c(SC)n2)cc1OC",
"Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(N)=O",
"Cn1cccc1Cc1nnc(SCC(N)=O)n1CCc1ccccc1",
"CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1",
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1",
"Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O"
] | [
"cf60668edc1e02f21f20c2d848816f0d1e4e6cb6cc491b95ad4a6f83fe8159bb",
"a5c1520066e1f29fbe4da52273a915af8e8b76ef3a0847eb5ac3207f1e1922f3",
"0aeb9bf6d6def8f1e5f956e08a0872586e33ebd992888dbee3d2e2bf1de1defa",
"6808bb7ad833be555fb491ad21d8d77fabd5cf511e611f56a24858585b988094",
"b910988a0331443756a41f7161ebb161f3d... | 1.25 |
pubchem:939 | CCc1ccccc1Nc1ncc(O)n1Cc1ccc(OC)cc1 | 0b2dc62f44a020896fa8732483745a00c9681fbe68d55e1661679f9260dd9a9a | [
"CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)c(C)o2)cc1",
"Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2",
"CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1-n1nc(C)cc1C",
"Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c(C)o1",
"C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21",
"CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)... | [
"884cd465d862ed1aa6c7b372b0e69bf49ed4eee832e179f67fb2c7201a5d42aa",
"99a4931d203c417689066949770ca34a3b4696c571f26f8ebcf3fdad50af5265",
"9eb15685ce2645f59b12872ebf55bc8fe12e7da5b4280dc153a1d5a78e46f33b",
"7610a3ea50979a1f68a3a8d1bc7f9f817bf3f91e448a30100828c4849b5c9609",
"89f8146e8cd1f39e12d2ce318edcfc3c523... | 1.25 |
pubchem:939 | CC1(C)c2ccccc2N2CC(=O)NC21/C=C/c1ccco1 | b08e967ab37c2dd9369cb5903a17af766c47a6018e5e1642bcb1c8230c3d95d3 | [
"CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)c(C)o2)cc1",
"Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2",
"CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1-n1nc(C)cc1C",
"Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c(C)o1",
"C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21",
"CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)... | [
"884cd465d862ed1aa6c7b372b0e69bf49ed4eee832e179f67fb2c7201a5d42aa",
"99a4931d203c417689066949770ca34a3b4696c571f26f8ebcf3fdad50af5265",
"9eb15685ce2645f59b12872ebf55bc8fe12e7da5b4280dc153a1d5a78e46f33b",
"7610a3ea50979a1f68a3a8d1bc7f9f817bf3f91e448a30100828c4849b5c9609",
"89f8146e8cd1f39e12d2ce318edcfc3c523... | 1.25 |
pubchem:939 | CC1(C)c2ccccc2N2CC(=O)NC21/C=C/c1ccco1 | b08e967ab37c2dd9369cb5903a17af766c47a6018e5e1642bcb1c8230c3d95d3 | [
"O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NC1CC1",
"CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=NC12c1ccccc1",
"CCOC(=O)C1=C(C)OC(=N)C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12",
"O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1",
"CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1",
"Nc1ccc2c(c1)COc1ccccc1O2",
"COc1cccc(C2CC(c3ccccc3OC)n3nc(... | [
"4faab31788bf9291e4d8367c980eecb4a6f8e546d8bdb08f7cdf8ae0553a0d5a",
"d96a73f15db8c957cea3421db9c100bea6f7dea49582801d325cbd65d1c5c631",
"a635cc79e5a480fab28c80a22cb3957c04804c4d09dd11af4d8b88f209b89ea9",
"c91cfc8cf3c3a5f85ba91a1e7cd378a5c39adb626fc8c863831a3174f502288c",
"aae6ad9e68041b24a557a571426bb5edab4... | 1.25 |
pubchem:939 | Cc1occc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CC(C)C | a54b2717b73f5f05de5dc72a5775ef39d111e8686cd9c50d69dc6f6256683213 | [
"O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NC1CC1",
"CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=NC12c1ccccc1",
"CCOC(=O)C1=C(C)OC(=N)C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12",
"O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1",
"CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1",
"Nc1ccc2c(c1)COc1ccccc1O2",
"COc1cccc(C2CC(c3ccccc3OC)n3nc(... | [
"4faab31788bf9291e4d8367c980eecb4a6f8e546d8bdb08f7cdf8ae0553a0d5a",
"d96a73f15db8c957cea3421db9c100bea6f7dea49582801d325cbd65d1c5c631",
"a635cc79e5a480fab28c80a22cb3957c04804c4d09dd11af4d8b88f209b89ea9",
"c91cfc8cf3c3a5f85ba91a1e7cd378a5c39adb626fc8c863831a3174f502288c",
"aae6ad9e68041b24a557a571426bb5edab4... | 1.25 |
pubchem:939 | Cc1occc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1CC(C)C | a54b2717b73f5f05de5dc72a5775ef39d111e8686cd9c50d69dc6f6256683213 | [
"Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1",
"COCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21",
"Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21",
"CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1",
"O=S(=O)(c1ccccc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1",
"Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC... | [
"b9de223ca3fefd42e2e3b65e0415712162b6d9f3069247fbc3a64a7ddae32d38",
"f691f85e48a2baf096a6031db73a1d001d243517fc8b33fee59ba6f916f94a4f",
"846e66233ade22fe77148cf3bb1ea4a8d9d5ebf773a55fc8e1f38bc41415c9f3",
"71f16ee41ce78bf870d51ff6cba10569bc29e1ae50319e84120e36a8744ea781",
"c1acaf6ac874bcf684fe8e19880d7857aa6... | 1.25 |
pubchem:939 | CC(=O)N1CCCc2cc(S(=O)(=O)N(CC(C)C)CC(C)C)ccc21 | a438d59058f28f2b79c1923d56928b58ed33c17956c2bd95e2d1aa767e8d37a0 | [
"Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1",
"COCCNC(=O)C(c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21",
"Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21",
"CCOc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1",
"O=S(=O)(c1ccccc1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1",
"Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC... | [
"b9de223ca3fefd42e2e3b65e0415712162b6d9f3069247fbc3a64a7ddae32d38",
"f691f85e48a2baf096a6031db73a1d001d243517fc8b33fee59ba6f916f94a4f",
"846e66233ade22fe77148cf3bb1ea4a8d9d5ebf773a55fc8e1f38bc41415c9f3",
"71f16ee41ce78bf870d51ff6cba10569bc29e1ae50319e84120e36a8744ea781",
"c1acaf6ac874bcf684fe8e19880d7857aa6... | 1.25 |
pubchem:939 | CC(=O)N1CCCc2cc(S(=O)(=O)N(CC(C)C)CC(C)C)ccc21 | a438d59058f28f2b79c1923d56928b58ed33c17956c2bd95e2d1aa767e8d37a0 | [
"Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)s1",
"O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1",
"O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1",
"CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1",
"Cc1ccc2nc(SCC(=O)O)nc(C)c2c1",
"Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1",
"Cc1cccc(NC(=O)CSc2nnc(-c3ccccc... | [
"e7b2ceed6c5819ed077ea89af4cf2a308f90d85adf3b52737bf681b2feb1e36b",
"63378221a19b38ca33f3fece4038deabb3f4877270e43a5fc589fc2d205422a1",
"ee68f6fd8d980a302d3773b0adef363c50e10612f665f2d95150d26d9d3061ed",
"e253eccfb490d93470d6287afbf9c3beccbbef5b4711316a569debb69f860f8b",
"8ee6610fb4a79d536fa8497c759350d60e0... | 1.25 |
pubchem:939 | Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C(C)c1ccccc1 | d49399f5cd562bf3fcb3e48329972ac5264c59bf798111bc674084310bfd66a2 | [
"Cc1cnc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)s1",
"O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1",
"O=C1N(c2ccccc2)C2CS(=O)(=O)CC2N1c1ccc(Cl)c(Cl)c1",
"CCOC(=O)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1",
"Cc1ccc2nc(SCC(=O)O)nc(C)c2c1",
"Cc1ccc(-n2nc(-c3ccc(N)cc3)cc2N)cc1",
"Cc1cccc(NC(=O)CSc2nnc(-c3ccccc... | [
"e7b2ceed6c5819ed077ea89af4cf2a308f90d85adf3b52737bf681b2feb1e36b",
"63378221a19b38ca33f3fece4038deabb3f4877270e43a5fc589fc2d205422a1",
"ee68f6fd8d980a302d3773b0adef363c50e10612f665f2d95150d26d9d3061ed",
"e253eccfb490d93470d6287afbf9c3beccbbef5b4711316a569debb69f860f8b",
"8ee6610fb4a79d536fa8497c759350d60e0... | 1.25 |
pubchem:939 | Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C(C)c1ccccc1 | d49399f5cd562bf3fcb3e48329972ac5264c59bf798111bc674084310bfd66a2 | [
"CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1",
"CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O",
"COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1",
"CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1",
"CCOc1ccc(N(C(C)C(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1",
"O=C1CC(=NCc2ccccc2)C2(CCCCC2)O1",
"COc1cc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc(OC)c1"
] | [
"25d6f57909bdadd88f2ea299dfc00e65f7497f0abc68e48e3a726e919d88b986",
"b08ffb63a3c1d275e3899b7b24cf3138b5fd43395a4e9e0c13677f6438a9df94",
"a7872518ccc52b0802ab3cb92dd6b2fc2c021fc9a0318758fc0de3cbe2a8a103",
"7fa66b87875907d212be28723cd62569740853bd4e51ca5d7bc2c99ab5c8354a",
"36420ccdccb2b07e5c232d806161a35bf26... | 1.25 |
pubchem:939 | Cc1nn(-c2ccccc2)c2c1P(=O)(N1CCOCC1)N(C)C(c1ccccc1)=N2 | 4f40c0340942d7ca7ebe810bf19b634ae9ad3420523b09fa8edf2802d369df16 | [
"CCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1",
"CCCC(=O)C1=C(SCC)CC(C)(C)C(C(=O)OC)C1=O",
"COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1",
"CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1",
"CCOc1ccc(N(C(C)C(=O)Nc2ccc(OC)cc2)S(C)(=O)=O)cc1",
"O=C1CC(=NCc2ccccc2)C2(CCCCC2)O1",
"COc1cc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc(OC)c1"
] | [
"25d6f57909bdadd88f2ea299dfc00e65f7497f0abc68e48e3a726e919d88b986",
"b08ffb63a3c1d275e3899b7b24cf3138b5fd43395a4e9e0c13677f6438a9df94",
"a7872518ccc52b0802ab3cb92dd6b2fc2c021fc9a0318758fc0de3cbe2a8a103",
"7fa66b87875907d212be28723cd62569740853bd4e51ca5d7bc2c99ab5c8354a",
"36420ccdccb2b07e5c232d806161a35bf26... | 1.25 |
pubchem:939 | Cc1nn(-c2ccccc2)c2c1P(=O)(N1CCOCC1)N(C)C(c1ccccc1)=N2 | 4f40c0340942d7ca7ebe810bf19b634ae9ad3420523b09fa8edf2802d369df16 | [
"c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1",
"COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC",
"CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1",
"C=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21",
"O=C(C1COc2ccccc2O1)N1CCCC1",
"O=c1c2ccccc2ncn1-c1ccc2c(c1)OCCO2",
"COc1cc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)ccc1O"
] | [
"d00d21ebf8193076d8edcda0f8ea803edad7591fd399da25bdc7c10ee6da7f14",
"79bbb3fb2a00e03e0e5c500773ed5890973b7fd8e9eb03c5046e0cf2beb84c30",
"16e5d08b160386be5febf047cff142065b062c81498496c69565e7bd58957d48",
"066074aacbe41c1c14a29fa001cdf0fe47bb55a466a7bb1413960d90781529cc",
"460afc31d4492f82f649d775e7f71c28edf... | 1.25 |
pubchem:939 | COc1cc(OC)cc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)o2)c1 | 3d93cc9aed4a39140f151141b15c7016add30094b6881c28f561f8943adfdf8e | [
"c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1",
"COc1cc2c(N3CCOCC3)cc(O)c(CC(=O)Nc3ccccc3)c2cc1OC",
"CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1",
"C=CCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21",
"O=C(C1COc2ccccc2O1)N1CCCC1",
"O=c1c2ccccc2ncn1-c1ccc2c(c1)OCCO2",
"COc1cc(C=Nn2c(SC)nnc(C(C)(C)C)c2=O)ccc1O"
] | [
"d00d21ebf8193076d8edcda0f8ea803edad7591fd399da25bdc7c10ee6da7f14",
"79bbb3fb2a00e03e0e5c500773ed5890973b7fd8e9eb03c5046e0cf2beb84c30",
"16e5d08b160386be5febf047cff142065b062c81498496c69565e7bd58957d48",
"066074aacbe41c1c14a29fa001cdf0fe47bb55a466a7bb1413960d90781529cc",
"460afc31d4492f82f649d775e7f71c28edf... | 1.25 |
pubchem:939 | COc1cc(OC)cc(-c2nnc(SCC(=O)N(C(C)C)C(C)C)o2)c1 | 3d93cc9aed4a39140f151141b15c7016add30094b6881c28f561f8943adfdf8e | [
"Cc1cc(SCNC(=O)c2ccccc2)ncn1",
"CCn1c(C)c(C(=O)O)c2cc(OC)ccc21",
"COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC",
"O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1",
"CCC(=NCC1CCCO1)c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O",
"CC(C)CC(=O)Nc1cccc(-c2cn3ccsc3n2)c1",
"CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=... | [
"f6fa77821b4e32f45ddc956012edc2fd94efc87b2074b979308aa5a96afdcc12",
"6e9d47e2cd2cf93ec99efd88f5ef9e5619d129be153c839c8dc669c11c72e79a",
"739d1c9c6f1bca36638b83e0af8a17f5195862d2fb2a04106605ec2276d3a8c5",
"8099ecda06dc05385b15b107d7fea8e282012710c23a241f1d247f0eb8009ed8",
"d7a01c9bdd7aa66b0c75e5cceece0f0f855... | 1.25 |
pubchem:939 | NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCC2)c1N | 7989bd81c0c5c88731986f1ff2336fc78300138d5e8b7dbb96c53fecb028ef14 | [
"Cc1cc(SCNC(=O)c2ccccc2)ncn1",
"CCn1c(C)c(C(=O)O)c2cc(OC)ccc21",
"COc1cccc(C(c2nnnn2Cc2ccccc2)N2CCN(C(=O)c3ccco3)CC2)c1OC",
"O=C(CN(Cc1ccccc1Cl)C(=O)Cn1nnc(-c2cccs2)n1)NCC1CCCO1",
"CCC(=NCC1CCCO1)c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O",
"CC(C)CC(=O)Nc1cccc(-c2cn3ccsc3n2)c1",
"CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=... | [
"f6fa77821b4e32f45ddc956012edc2fd94efc87b2074b979308aa5a96afdcc12",
"6e9d47e2cd2cf93ec99efd88f5ef9e5619d129be153c839c8dc669c11c72e79a",
"739d1c9c6f1bca36638b83e0af8a17f5195862d2fb2a04106605ec2276d3a8c5",
"8099ecda06dc05385b15b107d7fea8e282012710c23a241f1d247f0eb8009ed8",
"d7a01c9bdd7aa66b0c75e5cceece0f0f855... | 1.25 |
pubchem:939 | NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCC2)c1N | 7989bd81c0c5c88731986f1ff2336fc78300138d5e8b7dbb96c53fecb028ef14 | [
"O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1",
"CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1",
"Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1",
"CN1C(=O)C2C=CC1c1c2c(O)n(-c2ccccc2)c1O",
"CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1",
"Cc1nc2ccc(Br)cn2c(=O)c1Cl",
"CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3"
] | [
"c6678c032e333866a07e8bb8b15941581783f23bf4aea9b25f825ddf1a5bd6c1",
"e60ee9a6f0e829d14eaab5aa7ae0fcb25ca862c0bb24a3501391edd8ce320370",
"b3bc41707135e31aaee23831e21d9bbb6688283b9a677d2072dbcb228a2df41a",
"e48d60c674d97b83f83209eb481f8a61386b6fb8080c8e04c688e6e3215ba95b",
"9b786537a3a68cb4962d468c78720ee4bde... | 1.25 |
pubchem:939 | COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2cccnc2)cc(C(=O)OC)c1 | 24b95fce557eab98f9bef1cd1a71bc4f181a603081b2591fda420ea33738b340 | [
"O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1",
"CSc1nc(NC(C)(C)C)nc(Oc2ccc(=O)[nH]n2)n1",
"Cc1ccc(S(=O)(=O)NC(=O)Nn2c(C)nnc2C)cc1",
"CN1C(=O)C2C=CC1c1c2c(O)n(-c2ccccc2)c1O",
"CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1",
"Cc1nc2ccc(Br)cn2c(=O)c1Cl",
"CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3"
] | [
"c6678c032e333866a07e8bb8b15941581783f23bf4aea9b25f825ddf1a5bd6c1",
"e60ee9a6f0e829d14eaab5aa7ae0fcb25ca862c0bb24a3501391edd8ce320370",
"b3bc41707135e31aaee23831e21d9bbb6688283b9a677d2072dbcb228a2df41a",
"e48d60c674d97b83f83209eb481f8a61386b6fb8080c8e04c688e6e3215ba95b",
"9b786537a3a68cb4962d468c78720ee4bde... | 1.25 |
pubchem:939 | COC(=O)c1cc(NC2c3ccccc3C(=O)N2c2cccnc2)cc(C(=O)OC)c1 | 24b95fce557eab98f9bef1cd1a71bc4f181a603081b2591fda420ea33738b340 | [
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1",
"COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cc1",
"O=S1(=O)N=C(Oc2ccccc2)c2ccccc21",
"COc1ccc(CNc2n[nH]c(SC)n2)cc1OC",
"Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(N)=O",
"Cn1cccc1Cc1nnc(SCC(N)=O)n1CCc1ccccc1",
"CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1"
] | [
"3d69e0257b6e5a1d096e61122e5d138e34f468c7286960de26501641c3b6960f",
"2d5b5d71b21da949640b86ff83b43237495f3dd7cc69774e0eeac60870e45385",
"cf60668edc1e02f21f20c2d848816f0d1e4e6cb6cc491b95ad4a6f83fe8159bb",
"a5c1520066e1f29fbe4da52273a915af8e8b76ef3a0847eb5ac3207f1e1922f3",
"0aeb9bf6d6def8f1e5f956e08a0872586e3... | 1.25 |
pubchem:939 | Oc1ccccc1Cn1c(-c2ccccc2O)nc2ccccc21 | 492f9dac7eced67429092851fe6f30edd288a394f7caf41254dd91fd6187ff56 | [
"Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1",
"COc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(F)cc2)cc1",
"O=S1(=O)N=C(Oc2ccccc2)c2ccccc21",
"COc1ccc(CNc2n[nH]c(SC)n2)cc1OC",
"Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1OCC(N)=O",
"Cn1cccc1Cc1nnc(SCC(N)=O)n1CCc1ccccc1",
"CCOC(=O)C1C(=O)Nc2nc(C)nn2C1c1ccccc1"
] | [
"3d69e0257b6e5a1d096e61122e5d138e34f468c7286960de26501641c3b6960f",
"2d5b5d71b21da949640b86ff83b43237495f3dd7cc69774e0eeac60870e45385",
"cf60668edc1e02f21f20c2d848816f0d1e4e6cb6cc491b95ad4a6f83fe8159bb",
"a5c1520066e1f29fbe4da52273a915af8e8b76ef3a0847eb5ac3207f1e1922f3",
"0aeb9bf6d6def8f1e5f956e08a0872586e3... | 1.25 |
pubchem:939 | Oc1ccccc1Cn1c(-c2ccccc2O)nc2ccccc21 | 492f9dac7eced67429092851fe6f30edd288a394f7caf41254dd91fd6187ff56 | [
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1",
"Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O",
"CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)c(C)o2)cc1",
"Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2",
"CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1-n1nc(C)cc1C",
"Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c(C)o1",
... | [
"4633d3cf64f8a3c217ef997cce5ba704a6257c62d057ff97b62684b5bec84072",
"ad8641ab5b2f8bbca9f5098148b6967a29a2ddc3bb87fa58189702e81454430b",
"884cd465d862ed1aa6c7b372b0e69bf49ed4eee832e179f67fb2c7201a5d42aa",
"99a4931d203c417689066949770ca34a3b4696c571f26f8ebcf3fdad50af5265",
"9eb15685ce2645f59b12872ebf55bc8fe12... | 1.25 |
pubchem:939 | O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc2c(c1)OCO2 | 820ffa0872b8ab226bd4386d03905381cb9c202fad4d5cbae8e47f1ebdf641a9 | [
"Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3)CC2)cc1",
"Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O",
"CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)c(C)o2)cc1",
"Cc1ccccc1NC(=O)N1C2CCCC1CC(NC(=O)C1CC1)C2",
"CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1-n1nc(C)cc1C",
"Cc1ccccc1-c1nc(CN2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)c(C)o1",
... | [
"4633d3cf64f8a3c217ef997cce5ba704a6257c62d057ff97b62684b5bec84072",
"ad8641ab5b2f8bbca9f5098148b6967a29a2ddc3bb87fa58189702e81454430b",
"884cd465d862ed1aa6c7b372b0e69bf49ed4eee832e179f67fb2c7201a5d42aa",
"99a4931d203c417689066949770ca34a3b4696c571f26f8ebcf3fdad50af5265",
"9eb15685ce2645f59b12872ebf55bc8fe12... | 1.25 |
pubchem:939 | O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc2c(c1)OCO2 | 820ffa0872b8ab226bd4386d03905381cb9c202fad4d5cbae8e47f1ebdf641a9 | [
"CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)ccc1OC",
"CCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1",
"O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1C=NC1CC1",
"CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=NC12c1ccccc1",
"CCOC(=O)C1=C(C)OC(=N)C(C(=O)OC)C12C(=O)Nc1ccc(Br)cc12",
"O=C(Nc1ccc(N2CCOCC2)cc1)C1CC1",
... | [
"58ac31ae819004f11e7227c9c98153fae22a160c6b6245a0f265bc57b7992e41",
"338003629aff4066fed6e8632e25817902efa88d8793bfcb3834161deeaa8a60",
"4faab31788bf9291e4d8367c980eecb4a6f8e546d8bdb08f7cdf8ae0553a0d5a",
"d96a73f15db8c957cea3421db9c100bea6f7dea49582801d325cbd65d1c5c631",
"a635cc79e5a480fab28c80a22cb3957c048... | 1.25 |
pubchem:948 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"C=C(C)C1CC=C(C)C(O)C1",
"CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]",
"Cc1c(N)cccc1[N+](=O)[O-]",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC",
"O=[N+]([O-])c1ccccc1O",
"CCOc1ccc(N)cc1",
"CC(=O)OC(C)=O"
] | [
"82e96bbd1e4622b5ac03d97d5a07dafa5854a438de02abdc68e1e4973f5d4657",
"1884087bae62de2d07466c0d7769464cac8aed3515dd81ed8982e7d27e90d558",
"c4067126deb7ff4c9ef75e63ac65021ad4a98ffd559c466dbc5d1c2773f15e72",
"dedac7de255bd7f24d3a2cffb73cf0fb2c6866599772502c6e4f529bfb91add8",
"1ea98b6395e7bfaab0a22c7acf9a57c4f99... | 1.306669 |
pubchem:948 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | 55034b9dfd025da9ba753f92a9c67764836dc7b117a8e8cb48cd54f08ec24a22 | [
"CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C",
"Oc1cc(Cl)c(Cl)cc1Cl",
"NC(=O)NC(N)=O",
"O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1",
"Oc1ccc2c(c1)OCO2",
"CC(O)CC(C)O",
"C=CC(=O)OCCN(C)C"
] | [
"5f25389ce1fe23373e5aa0e39afb9079a5662ae293f146c29db225a0891ba71c",
"c2d9e360545b7b0fd9826f3ce30a6b9efab325d3511c11a028f2021aaab0fa4d",
"ab1dc0c53db8250c1731bd0593635e00f3d22ab4297a99e4c8d9e4fb250eef7f",
"ee01eb0892d100989ec35df0141c340260797e197e80d03a3ed53252562c8e2d",
"047c82a25c64b079210e12d34ada35f9ca8... | 1.306669 |
pubchem:948 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 18e648080bb1e4e58a35f6c24795e6daad3a7befab86fcd9bf86e69ff40c0a9f | [
"CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C",
"Oc1cc(Cl)c(Cl)cc1Cl",
"NC(=O)NC(N)=O",
"O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1",
"Oc1ccc2c(c1)OCO2",
"CC(O)CC(C)O",
"C=CC(=O)OCCN(C)C"
] | [
"5f25389ce1fe23373e5aa0e39afb9079a5662ae293f146c29db225a0891ba71c",
"c2d9e360545b7b0fd9826f3ce30a6b9efab325d3511c11a028f2021aaab0fa4d",
"ab1dc0c53db8250c1731bd0593635e00f3d22ab4297a99e4c8d9e4fb250eef7f",
"ee01eb0892d100989ec35df0141c340260797e197e80d03a3ed53252562c8e2d",
"047c82a25c64b079210e12d34ada35f9ca8... | 1.286667 |
pubchem:948 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(C)=O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 18e648080bb1e4e58a35f6c24795e6daad3a7befab86fcd9bf86e69ff40c0a9f | [
"CC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
"Cc1cccc2sc(N)nc12",
"Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C",
"O=c1[nH]c(O)cn1/N=C/c1ccc([N+](=O)[O-])o1",
"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O",
"CCCOC(... | [
"a9890075c0af3050928c7cc114364bd483577ab9cd9e240af092af0a4090a429",
"38d9a995591c0e13f6efc60c96e1f68b6ce3a6f732947f06ba27a4449f52ac7d",
"73a506a14d04e8d8465758c7adfda778dd08377aa1476c753bd0d04e144a52e0",
"4982d5c174f127492737d42d5cef3eb805a08450f9491497fd04884242b66507",
"a37d53930b10884349ba7b193f0f5ccfa69... | 1.286667 |
pubchem:948 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"CC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
"Cc1cccc2sc(N)nc12",
"Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C",
"O=c1[nH]c(O)cn1/N=C/c1ccc([N+](=O)[O-])o1",
"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O",
"CCCOC(... | [
"a9890075c0af3050928c7cc114364bd483577ab9cd9e240af092af0a4090a429",
"38d9a995591c0e13f6efc60c96e1f68b6ce3a6f732947f06ba27a4449f52ac7d",
"73a506a14d04e8d8465758c7adfda778dd08377aa1476c753bd0d04e144a52e0",
"4982d5c174f127492737d42d5cef3eb805a08450f9491497fd04884242b66507",
"a37d53930b10884349ba7b193f0f5ccfa69... | 1.283333 |
pubchem:948 | On1ccccc1=S | 10f959b19321a10e02951f3980d5cd049a9104c061145bb0f57924d6db2b6a6c | [
"CCOCC(=O)O",
"Cc1ccc2ccccc2c1[N+](=O)[O-]",
"C=CCOC(=O)c1ccccc1N",
"Cc1ccccc1",
"CCC(C)C(=O)O",
"CN(C)CCOC(c1ccccc1)c1ccccc1",
"ClCCCCl"
] | [
"216b0d80103d76ee38bfa25ef6c285d23cfc20073315b145001e1231119525b8",
"564c8f40df7b251451bb32864ec07535a668eac98af357ac82a7bf0cde31bf31",
"93999da93957b5b9e943a2b09ee656836b4a64a7d70e9d0e8b72e82c9622a315",
"5da1ba726f54707457f9b345ee903af6b90813f94b68ff79693d596e75457e77",
"f0ed37ede5e707d59d2091fd0b350ffcea7... | 1.283333 |
pubchem:948 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"CCOCC(=O)O",
"Cc1ccc2ccccc2c1[N+](=O)[O-]",
"C=CCOC(=O)c1ccccc1N",
"Cc1ccccc1",
"CCC(C)C(=O)O",
"CN(C)CCOC(c1ccccc1)c1ccccc1",
"ClCCCCl"
] | [
"216b0d80103d76ee38bfa25ef6c285d23cfc20073315b145001e1231119525b8",
"564c8f40df7b251451bb32864ec07535a668eac98af357ac82a7bf0cde31bf31",
"93999da93957b5b9e943a2b09ee656836b4a64a7d70e9d0e8b72e82c9622a315",
"5da1ba726f54707457f9b345ee903af6b90813f94b68ff79693d596e75457e77",
"f0ed37ede5e707d59d2091fd0b350ffcea7... | 1.276667 |
pubchem:948 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1 | 883c68c75ff4f0956517f5495e2205a47bceafe0355d21cca3acc418b2cef78f | [
"CC[N+](=O)[O-]",
"Cc1ccc(O)c(C)c1",
"CCC(C)(OO)OOC(C)(CC)OO",
"Nc1cc(Cl)ccc1Cl",
"Clc1ccccc1Cl",
"Cc1ccc([N+](=O)[O-])cc1C",
"CCCCC(CC)COCC1CO1"
] | [
"49b98aa4a92c9f99571f00aeaea56da3bb030c130cc41e5073e7dda5c9e7afe1",
"a5327da4983b717667c258cd11bc824f0d9e6bdbff94b8d103618f8d38590c2e",
"a8de9d1f0d728daa24054107069ce81155918bb108d46f78801d6f15f2904173",
"3c893b2794b6ab1633d98e415d90326ca6f62ed16850ec4b1cfabcfbfd35c6db",
"ea41328694e99204b2183e12a932ab94a4c... | 1.276667 |
pubchem:948 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"CC[N+](=O)[O-]",
"Cc1ccc(O)c(C)c1",
"CCC(C)(OO)OOC(C)(CC)OO",
"Nc1cc(Cl)ccc1Cl",
"Clc1ccccc1Cl",
"Cc1ccc([N+](=O)[O-])cc1C",
"CCCCC(CC)COCC1CO1"
] | [
"49b98aa4a92c9f99571f00aeaea56da3bb030c130cc41e5073e7dda5c9e7afe1",
"a5327da4983b717667c258cd11bc824f0d9e6bdbff94b8d103618f8d38590c2e",
"a8de9d1f0d728daa24054107069ce81155918bb108d46f78801d6f15f2904173",
"3c893b2794b6ab1633d98e415d90326ca6f62ed16850ec4b1cfabcfbfd35c6db",
"ea41328694e99204b2183e12a932ab94a4c... | 1.266667 |
pubchem:948 | COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)(C(=O)CO)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O | 292727a005a2ab9a6f1a6a72d1b2c3856beab27db78cb96052ddf039536668d5 | [
"Oc1ccc(O)o1",
"Nc1ccc(-c2ccccc2)cc1",
"CCC(C)(C)C(=O)O",
"CC1(N)CCC(C(C)(C)N)CC1",
"Cc1ccc(N)cc1Cl",
"CC(=O)OC(C)C",
"c1ccccc1"
] | [
"e8b30b2caffd72033112eccd84cb0f7e6b255d4634c81fcad54e45f6410abe2f",
"4415d6ae6cfb96323491554f426f2394dff1ea35866761480ecc8e88bbbf7c7c",
"ae934a242ea81ad74c22b20ac6c589251e64eedd4d12c745c0c039e894749498",
"90a0902dcd5e7b7c9c89625f1e6f311a6c858887fcb939c674f8a7f30fe788b2",
"7eb061c59652cbf8f8ba09f06f2a48de4bb... | 1.266667 |
pubchem:948 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"Oc1ccc(O)o1",
"Nc1ccc(-c2ccccc2)cc1",
"CCC(C)(C)C(=O)O",
"CC1(N)CCC(C(C)(C)N)CC1",
"Cc1ccc(N)cc1Cl",
"CC(=O)OC(C)C",
"c1ccccc1"
] | [
"e8b30b2caffd72033112eccd84cb0f7e6b255d4634c81fcad54e45f6410abe2f",
"4415d6ae6cfb96323491554f426f2394dff1ea35866761480ecc8e88bbbf7c7c",
"ae934a242ea81ad74c22b20ac6c589251e64eedd4d12c745c0c039e894749498",
"90a0902dcd5e7b7c9c89625f1e6f311a6c858887fcb939c674f8a7f30fe788b2",
"7eb061c59652cbf8f8ba09f06f2a48de4bb... | 1.256667 |
pubchem:948 | [Hg+]c1ccccc1 | cf113bb78229118e49cc5f9e759e4edd44265aecaa98088f039318fd9d2f528b | [
"CCN(CC)c1cccc(O)c1",
"Cc1cccc(C)c1O",
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1",
"Nc1cccc(N)c1",
"CNC(=O)O/N=C/C(C)(C)SC",
"ClC(Cl)(Cl)C(Cl)(Cl)Cl"
] | [
"2566612834e3392f04bacd8c9f160d382f062101d4549b30bf3c424c92bb47d9",
"637d03ff9811d980cfd46d49bf50db1c93a9f2afc71e8032e96f72d93e0f0517",
"2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec",
"5e6008dafc6a4e89df5afef86142a2282dbe7adce5167e60fe343203ef006dd7",
"169075cfd2c61e05c15321f6ed8c56cc205... | 1.256667 |
pubchem:948 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"CCN(CC)c1cccc(O)c1",
"Cc1cccc(C)c1O",
"O=C(O)CC(O)(CC(=O)O)C(=O)O",
"CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1",
"Nc1cccc(N)c1",
"CNC(=O)O/N=C/C(C)(C)SC",
"ClC(Cl)(Cl)C(Cl)(Cl)Cl"
] | [
"2566612834e3392f04bacd8c9f160d382f062101d4549b30bf3c424c92bb47d9",
"637d03ff9811d980cfd46d49bf50db1c93a9f2afc71e8032e96f72d93e0f0517",
"2f39aebbdaac795d3333bd26ad5c7544520c435e507ae7dbc4f897713317edec",
"5e6008dafc6a4e89df5afef86142a2282dbe7adce5167e60fe343203ef006dd7",
"169075cfd2c61e05c15321f6ed8c56cc205... | 1.256667 |
pubchem:948 | CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1 | 0916572182d89c344dfde8057a8dea8c9d5280fd80217168759a10ae3b734a33 | [
"CCC(C)=O",
"COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O",
"CCCCCCCCCC(=O)O",
"CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC",
"C=CC(=O)OCC(CC)CCCC",
"Cc1ccc(C(=O)O)cc1[N+](=O)[O-]",
"O=C(O)c1cc(Cl)cc(Cl)c1"
] | [
"a6d7f82acf053a5cec9fa7ed55c11e87a5305315978cf13091f18af82ebcd16c",
"a7e2c680155bfdee68a0e0dceb040c8a6e900649692ca045fc6ff262c8f28c35",
"de76b806fe9e7d2dee5cee3c7d2175ec9010db89a29e45d0ca10f9caa6311cb6",
"8450ba0bf37507eb88391958f76a920667e751505f3d1a1e103270da11e3b19d",
"3432a36211fe29df554c83c0658702dfde2... | 1.256667 |
pubchem:948 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"CCC(C)=O",
"COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O",
"CCCCCCCCCC(=O)O",
"CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC",
"C=CC(=O)OCC(CC)CCCC",
"Cc1ccc(C(=O)O)cc1[N+](=O)[O-]",
"O=C(O)c1cc(Cl)cc(Cl)c1"
] | [
"a6d7f82acf053a5cec9fa7ed55c11e87a5305315978cf13091f18af82ebcd16c",
"a7e2c680155bfdee68a0e0dceb040c8a6e900649692ca045fc6ff262c8f28c35",
"de76b806fe9e7d2dee5cee3c7d2175ec9010db89a29e45d0ca10f9caa6311cb6",
"8450ba0bf37507eb88391958f76a920667e751505f3d1a1e103270da11e3b19d",
"3432a36211fe29df554c83c0658702dfde2... | 1.256667 |
pubchem:948 | CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC | 286e7f5a3b95a2ac95e9f54e0d72c9fe3b686c40a07fd03bcc8a7a5b0ec18fb7 | [
"CN=C=S",
"Cc1ccc2ccccc2c1",
"CC=Cc1ccc(O)c(OC)c1",
"CCN(C(=O)N(CC)c1ccccc1)c1ccccc1",
"COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]",
"N#CC(O)c1ccccc1",
"ClCCl"
] | [
"eba28e7b61370bb2b76b10b6df96e019eddc701d8722ecf03e39d9dd5aa40bb0",
"5c4296c9e02fbf6e5df63bb781e75c973249897351b1dcd2262874efd798b868",
"b8b08b7c22f8d40a43994df224086f62d08384c485b4d96ee61e0db8b25c5c83",
"0a3683626fb0595a0fb0010327845d2e1802254a440c14dec69593c8365aac75",
"74bd35809c023393212381198ef1531866d... | 1.256667 |
pubchem:948 | Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2 | 45488c918a9af7e4ccd0b856ba99150026ebf3c826f0e88e2754eb9d21ad564d | [
"CN=C=S",
"Cc1ccc2ccccc2c1",
"CC=Cc1ccc(O)c(OC)c1",
"CCN(C(=O)N(CC)c1ccccc1)c1ccccc1",
"COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]",
"N#CC(O)c1ccccc1",
"ClCCl"
] | [
"eba28e7b61370bb2b76b10b6df96e019eddc701d8722ecf03e39d9dd5aa40bb0",
"5c4296c9e02fbf6e5df63bb781e75c973249897351b1dcd2262874efd798b868",
"b8b08b7c22f8d40a43994df224086f62d08384c485b4d96ee61e0db8b25c5c83",
"0a3683626fb0595a0fb0010327845d2e1802254a440c14dec69593c8365aac75",
"74bd35809c023393212381198ef1531866d... | 1.253333 |
pubchem:948 | Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2 | 45488c918a9af7e4ccd0b856ba99150026ebf3c826f0e88e2754eb9d21ad564d | [
"Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O",
"O=S(=O)(Cl)c1ccccc1",
"COC1=CC(=O)OC(CCc2ccccc2)C1",
"O=c1[nH]ncc2ccccc12",
"O=[N+]([O-])c1ccccc1Nc1ccccc1",
"O=c1cc(-c2ccccc2)oc2ccccc12",
"Cc1cc(=O)n(-c2ccccc2)[nH]1"
] | [
"3b61cb07a087c336652862aea2b44e0a2730f373583656618198fe86544f8da4",
"66a637c9bf28ff0fff86116e716bd382731a39bb47131d4299684d85549bafa1",
"f2e4a11561daee032d0abf8f3479f7e285d32104a6669b468d068cd914b72c59",
"7f2ea77efd3ee6b13cee13616e9be1668d873d4f0e8c197a0e25868963c9e4a0",
"c0db04e20a0b3cfb20c852c9d4d89f3dba9... | 1.253333 |
pubchem:948 | CN(C)c1ccc(N=O)cc1 | 9b872a79fad4eab7c78f4535051fe00a3c5832e19bcf0e810523b3ce35b5380d | [
"Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O",
"O=S(=O)(Cl)c1ccccc1",
"COC1=CC(=O)OC(CCc2ccccc2)C1",
"O=c1[nH]ncc2ccccc12",
"O=[N+]([O-])c1ccccc1Nc1ccccc1",
"O=c1cc(-c2ccccc2)oc2ccccc12",
"Cc1cc(=O)n(-c2ccccc2)[nH]1"
] | [
"3b61cb07a087c336652862aea2b44e0a2730f373583656618198fe86544f8da4",
"66a637c9bf28ff0fff86116e716bd382731a39bb47131d4299684d85549bafa1",
"f2e4a11561daee032d0abf8f3479f7e285d32104a6669b468d068cd914b72c59",
"7f2ea77efd3ee6b13cee13616e9be1668d873d4f0e8c197a0e25868963c9e4a0",
"c0db04e20a0b3cfb20c852c9d4d89f3dba9... | 1.253333 |
pubchem:948 | CN(C)c1ccc(N=O)cc1 | 9b872a79fad4eab7c78f4535051fe00a3c5832e19bcf0e810523b3ce35b5380d | [
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"c1ccc2ncccc2c1",
"ON=C1CCCCC1",
"O=Cc1ccc(Cl)cc1Cl",
"O=[N+]([O-])c1cccc(Cl)c1Cl",
"O=C(O)c1ccc(C(=O)O)cc1",
"Nc1cc(Cl)c([N+](=O)[O-])cc1O"
] | [
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"a8daf8c5800683abd84e08e8a2110091831372530075c04e828c13e3fb8ec92c",
"7a919f83e41e0223bbb308e90f987d63733c81f6e1f8190f6c827c8194f45ce1",
"e3f27c013fafc7912e87de2855116d9db77b0adf4d608dfee28c4f16f9107713",
"d834484f4933d58e8f92a50f6aeacb450f1... | 1.253333 |
pubchem:948 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1 | 2075281170ccd26422300144777e9d39edc0300bc234f0faf0aaddf4f09d76b8 | [
"Cc1c(C(=O)O)cccc1[N+](=O)[O-]",
"c1ccc2ncccc2c1",
"ON=C1CCCCC1",
"O=Cc1ccc(Cl)cc1Cl",
"O=[N+]([O-])c1cccc(Cl)c1Cl",
"O=C(O)c1ccc(C(=O)O)cc1",
"Nc1cc(Cl)c([N+](=O)[O-])cc1O"
] | [
"802572c28f3f218941a80eb9bfe80165be4ca2bab6a82085beca4839763ccd54",
"a8daf8c5800683abd84e08e8a2110091831372530075c04e828c13e3fb8ec92c",
"7a919f83e41e0223bbb308e90f987d63733c81f6e1f8190f6c827c8194f45ce1",
"e3f27c013fafc7912e87de2855116d9db77b0adf4d608dfee28c4f16f9107713",
"d834484f4933d58e8f92a50f6aeacb450f1... | 1.25 |
pubchem:948 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1 | 2075281170ccd26422300144777e9d39edc0300bc234f0faf0aaddf4f09d76b8 | [
"CCCCCCCCC/C=C/Cc1cc(O)oc1O",
"Cc1ccc(S(=O)(=O)O)cc1C",
"O=C1CCCCC1",
"O=C(O)c1ccc(CO)o1",
"c1ccc(OCC2CO2)cc1",
"C=CCN=C=S",
"O=C(Cl)c1ccccc1[N+](=O)[O-]"
] | [
"74aaab7753206ed71b99fd396057eaa78b27575f517703dc169c4c20361784e6",
"b4a00828a660241b9dca95322cb6b07ddbf40e071083f93d523dfc97d16d3f83",
"28ed7f4abc3f360949bef088c4afa4a77b693eb3c89e315aedb1afd64c9ceb92",
"b44a14a9a92d6e73848ebbced9b629c5c87137ce064c54d8e64e7013d319518c",
"5d442635b41069af2ad0350ffb7d1118b92... | 1.25 |
pubchem:948 | CC=C1C(=O)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 4d34f96a808cf33e11405983e3e886adfb2583bf86f65aacdbf10888211e2cb7 | [
"CCCCCCCCC/C=C/Cc1cc(O)oc1O",
"Cc1ccc(S(=O)(=O)O)cc1C",
"O=C1CCCCC1",
"O=C(O)c1ccc(CO)o1",
"c1ccc(OCC2CO2)cc1",
"C=CCN=C=S",
"O=C(Cl)c1ccccc1[N+](=O)[O-]"
] | [
"74aaab7753206ed71b99fd396057eaa78b27575f517703dc169c4c20361784e6",
"b4a00828a660241b9dca95322cb6b07ddbf40e071083f93d523dfc97d16d3f83",
"28ed7f4abc3f360949bef088c4afa4a77b693eb3c89e315aedb1afd64c9ceb92",
"b44a14a9a92d6e73848ebbced9b629c5c87137ce064c54d8e64e7013d319518c",
"5d442635b41069af2ad0350ffb7d1118b92... | 1.25 |
pubchem:948 | CC=C1C(=O)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 4d34f96a808cf33e11405983e3e886adfb2583bf86f65aacdbf10888211e2cb7 | [
"Oc1ccc(O)c2c(O)cccc12",
"CCCCCCC(=O)O",
"CN(C)C(=O)Cl",
"Cc1cccc(C(=O)O)c1",
"C=CC(=O)NCNC(=O)C=C",
"CC(C)Cc1nccs1",
"COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1"
] | [
"5ec7fa046c51e2b36a133e4212d5cf2cb55defae693794b07c27971383138924",
"8f2d1ee68a8f7c851bf7a4bc6a33788bd3102416b94112f6bd9436733b8053b2",
"24c35b98fe146aef2a68032a5e8a3ef981acc810bc4649709ec76e73c9c290d3",
"12ff41f3abe227d44477edcf718a06a32247620319a674d467ba6ff6af2190cc",
"67a34385622c0c261bf903f59c9bd9c38a1... | 1.25 |
pubchem:948 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 57d4eca68335e7fe2aec710c87bc7f1f0e9c32bbae91ad3d1e28ba01249644da | [
"Oc1ccc(O)c2c(O)cccc12",
"CCCCCCC(=O)O",
"CN(C)C(=O)Cl",
"Cc1cccc(C(=O)O)c1",
"C=CC(=O)NCNC(=O)C=C",
"CC(C)Cc1nccs1",
"COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1"
] | [
"5ec7fa046c51e2b36a133e4212d5cf2cb55defae693794b07c27971383138924",
"8f2d1ee68a8f7c851bf7a4bc6a33788bd3102416b94112f6bd9436733b8053b2",
"24c35b98fe146aef2a68032a5e8a3ef981acc810bc4649709ec76e73c9c290d3",
"12ff41f3abe227d44477edcf718a06a32247620319a674d467ba6ff6af2190cc",
"67a34385622c0c261bf903f59c9bd9c38a1... | 1.25 |
pubchem:948 | CC(=O)Nc1ccc(C(=O)CCl)cc1 | 57d4eca68335e7fe2aec710c87bc7f1f0e9c32bbae91ad3d1e28ba01249644da | [
"c1ccncc1",
"ClC(Br)Br",
"O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12",
"COC(=O)CC#N",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CCCCOCCO",
"Nc1c2c(nc3ccccc13)CCCC2"
] | [
"75c7a4b0b41e43900bfb8055909b37897a5e104541d35413384b7ff9a1c88b83",
"e8034c11c655815844988846ac9678b031d92185d552d1e3641aad083e632b46",
"1e9b184cf90f818679106d3f8a6da0df20d744492cb53e9ef81c0b558dd99148",
"48795d0088dff40078b29ed0a48a341b6fa52fd31d4aafae4ba36e4b00cb087e",
"28fe5b1ee316a92d116f29f1a5244860520... | 1.25 |
pubchem:948 | Nc1ccc(O)cc1 | 88661e68b4a234cdaa132a0709de878bdcc0588e5862e5f99557e9922b7d7459 | [
"c1ccncc1",
"ClC(Br)Br",
"O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12",
"COC(=O)CC#N",
"c1ccc(P(c2ccccc2)c2ccccc2)cc1",
"CCCCOCCO",
"Nc1c2c(nc3ccccc13)CCCC2"
] | [
"75c7a4b0b41e43900bfb8055909b37897a5e104541d35413384b7ff9a1c88b83",
"e8034c11c655815844988846ac9678b031d92185d552d1e3641aad083e632b46",
"1e9b184cf90f818679106d3f8a6da0df20d744492cb53e9ef81c0b558dd99148",
"48795d0088dff40078b29ed0a48a341b6fa52fd31d4aafae4ba36e4b00cb087e",
"28fe5b1ee316a92d116f29f1a5244860520... | 1.25 |
pubchem:948 | Nc1ccc(O)cc1 | 88661e68b4a234cdaa132a0709de878bdcc0588e5862e5f99557e9922b7d7459 | [
"C=CCc1ccc2c(c1)OCO2",
"[O-][Br+2]([O-])O",
"CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"CCCCCCCC(=O)O",
"CC(C)N=C=NC(C)C",
"CCCCC(CC)CNCC(CC)CCCC"
] | [
"7915962328b8077048dd2d37498359e16f5decce1f3d2f03481ac688ae180ed4",
"783ed87c8fd871698fcd34803ea6d61fd6e6821eb573e1524a3e23c4f6c1a993",
"afbec095b745034d43fd8062dc0ef2319cd16c99e97581170729ac58de162301",
"3cd60f2c4734bcf7a67d0168f29c22ec8f56e0f8a050213a2115abf2aae17181",
"650a76d642912c075abe0f1cbcfff59aa30... | 1.25 |
pubchem:948 | N#CSCSC#N | 39d09e64e0ce65af0947c9f6aca43d6cbd35325a746d423ff8fbee2ab1816338 | [
"C=CCc1ccc2c(c1)OCO2",
"[O-][Br+2]([O-])O",
"CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O",
"Cc1cc(C)cc([N+](=O)[O-])c1",
"CCCCCCCC(=O)O",
"CC(C)N=C=NC(C)C",
"CCCCC(CC)CNCC(CC)CCCC"
] | [
"7915962328b8077048dd2d37498359e16f5decce1f3d2f03481ac688ae180ed4",
"783ed87c8fd871698fcd34803ea6d61fd6e6821eb573e1524a3e23c4f6c1a993",
"afbec095b745034d43fd8062dc0ef2319cd16c99e97581170729ac58de162301",
"3cd60f2c4734bcf7a67d0168f29c22ec8f56e0f8a050213a2115abf2aae17181",
"650a76d642912c075abe0f1cbcfff59aa30... | 1.25 |
pubchem:948 | N#CSCSC#N | 39d09e64e0ce65af0947c9f6aca43d6cbd35325a746d423ff8fbee2ab1816338 | [
"Cc1ccc(CO)cc1",
"Oc1cc(Cl)c(Cl)c(Cl)c1",
"CCCC=O",
"c1nc[nH]n1",
"CCCCOCCOCCSC#N",
"O=Cc1cccc(Br)c1",
"OC1CCCCC1"
] | [
"4296b3ea87752d6eb973f98cfa79a1e67c0707c105016d5b89ac8788dc59f827",
"768dd7c67db3069d9c4cc33c2ea91b5fdcc2a83889285f96da77c110fb57c8bc",
"db6de2fd6561aa414f03c9f40f6408aae3ea0f36d70d1f65642539c1594427f3",
"32ca2262b0d7bc6223173f424d0e3e0db7414be927ef3264c43521c4f5a00e18",
"d90051f76ab1947deea1d874917aef45456... | 1.25 |
pubchem:948 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | e8a34e84ce5a8423acdf69cf378dbc1dba332166f0a4e9c9199855d645f86305 | [
"Cc1ccc(CO)cc1",
"Oc1cc(Cl)c(Cl)c(Cl)c1",
"CCCC=O",
"c1nc[nH]n1",
"CCCCOCCOCCSC#N",
"O=Cc1cccc(Br)c1",
"OC1CCCCC1"
] | [
"4296b3ea87752d6eb973f98cfa79a1e67c0707c105016d5b89ac8788dc59f827",
"768dd7c67db3069d9c4cc33c2ea91b5fdcc2a83889285f96da77c110fb57c8bc",
"db6de2fd6561aa414f03c9f40f6408aae3ea0f36d70d1f65642539c1594427f3",
"32ca2262b0d7bc6223173f424d0e3e0db7414be927ef3264c43521c4f5a00e18",
"d90051f76ab1947deea1d874917aef45456... | 1.25 |
pubchem:948 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C | e8a34e84ce5a8423acdf69cf378dbc1dba332166f0a4e9c9199855d645f86305 | [
"O=[N+]([O-])/C=C/c1ccccc1",
"O=Cc1ccccc1Cl",
"Cc1occc(=O)c1O",
"CN(C)CCC(c1ccccc1)c1ccccn1",
"C[Si](C)(C)Cl",
"c1ccc(-c2ccccc2)cc1",
"CCOc1cc(OCC)c(C(C)=O)cc1OCC"
] | [
"0e66a5dc933041806b7daa23f5d10b95307f843f757292b69ccd5d843c4bc20b",
"7c76cbfd595991f18b520554ac524ddf02dd402a9f30890a43e0ec8a9c875c6c",
"5544059adfc2c07442018ea5cd1e0ea3ef37ce58e42295fbd82b684eb301a4a9",
"7b7fdfd556c73451c5c1fd9c10373fb99bb5dda209a0095ceed692b145fb90a2",
"49087d02b9278a49de1464baa9cbd08ec0a... | 1.25 |
pubchem:948 | CN(CCCl)CCCl | e2c744cfb5b5612887c90d3a31d195ac12ebc7ae08fbf48b55d7f0dcbfc9dd8c | [
"O=[N+]([O-])/C=C/c1ccccc1",
"O=Cc1ccccc1Cl",
"Cc1occc(=O)c1O",
"CN(C)CCC(c1ccccc1)c1ccccn1",
"C[Si](C)(C)Cl",
"c1ccc(-c2ccccc2)cc1",
"CCOc1cc(OCC)c(C(C)=O)cc1OCC"
] | [
"0e66a5dc933041806b7daa23f5d10b95307f843f757292b69ccd5d843c4bc20b",
"7c76cbfd595991f18b520554ac524ddf02dd402a9f30890a43e0ec8a9c875c6c",
"5544059adfc2c07442018ea5cd1e0ea3ef37ce58e42295fbd82b684eb301a4a9",
"7b7fdfd556c73451c5c1fd9c10373fb99bb5dda209a0095ceed692b145fb90a2",
"49087d02b9278a49de1464baa9cbd08ec0a... | 1.25 |
pubchem:948 | CN(CCCl)CCCl | e2c744cfb5b5612887c90d3a31d195ac12ebc7ae08fbf48b55d7f0dcbfc9dd8c | [
"CN(C)c1ccc(N=Nc2ccccc2)cc1",
"Nc1ccc(O)c([N+](=O)[O-])c1",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",
"C(=C\\c1ccccc1)\\c1ccccc1",
"CC(=O)Nc1ccc(C(=O)O)cc1",
"NC(=O)c1cccc([N+](=O)[O-])c1",
"Cc1ccc(C)cc1"
] | [
"e3efa2f9b0a97763da98317b5581b160dd8b51f615a55aa352256bbfcb524bfb",
"025fe9f06b10ea5a8198cb531687e59651f88187efcf3555127d80b210c4d0f3",
"9176053c0500afac68068a2b36ff748470bb6e99204f5c8ef0e5cb3954d009ba",
"834a81fa5277b62309f6cb43ee9f840f65032581022e47a70aa1e4b4fde747c9",
"a87ed5c2aa28ed23d8e63f432be06938987... | 1.25 |
pubchem:948 | O=c1ccc(=[N+]([O-])O)c2c(=O)c3c(=[N+]([O-])O)ccc(=O)c3c(=O)c12 | 703864ed5a7500bbd8fe309a3420db1e52bf605ca60cb708465ffa5b7b56b59f | [
"CN(C)c1ccc(N=Nc2ccccc2)cc1",
"Nc1ccc(O)c([N+](=O)[O-])c1",
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",
"C(=C\\c1ccccc1)\\c1ccccc1",
"CC(=O)Nc1ccc(C(=O)O)cc1",
"NC(=O)c1cccc([N+](=O)[O-])c1",
"Cc1ccc(C)cc1"
] | [
"e3efa2f9b0a97763da98317b5581b160dd8b51f615a55aa352256bbfcb524bfb",
"025fe9f06b10ea5a8198cb531687e59651f88187efcf3555127d80b210c4d0f3",
"9176053c0500afac68068a2b36ff748470bb6e99204f5c8ef0e5cb3954d009ba",
"834a81fa5277b62309f6cb43ee9f840f65032581022e47a70aa1e4b4fde747c9",
"a87ed5c2aa28ed23d8e63f432be06938987... | 1.25 |
pubchem:948 | O=c1ccc(=[N+]([O-])O)c2c(=O)c3c(=[N+]([O-])O)ccc(=O)c3c(=O)c12 | 703864ed5a7500bbd8fe309a3420db1e52bf605ca60cb708465ffa5b7b56b59f | [
"C=CC1CO1",
"C=CC(=O)OC",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"CCCCC(CC)CO",
"CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
"O=C1CCO1"
] | [
"e43d0924888ef4016488efbe8e83745fe4e6344e01401190323dc178e54292b8",
"7eef9856e5d090f08a9653a9e2a7e84e712302799ef5b58c552caf9661c56dd7",
"cd43e60b007952d63d824e78db8fd09740a1f3fc22f1d76e5b04961359e4de18",
"69116bef4645b8d67cd2cec7b613ea7a3b2cc0cb36399805a4f98929a49252d0",
"a9b5f6c3e98db693eef6fd705624ca6dd94... | 1.25 |
pubchem:948 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"C=CC1CO1",
"C=CC(=O)OC",
"C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O",
"CCCCC(CC)CO",
"CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1",
"Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1",
"O=C1CCO1"
] | [
"e43d0924888ef4016488efbe8e83745fe4e6344e01401190323dc178e54292b8",
"7eef9856e5d090f08a9653a9e2a7e84e712302799ef5b58c552caf9661c56dd7",
"cd43e60b007952d63d824e78db8fd09740a1f3fc22f1d76e5b04961359e4de18",
"69116bef4645b8d67cd2cec7b613ea7a3b2cc0cb36399805a4f98929a49252d0",
"a9b5f6c3e98db693eef6fd705624ca6dd94... | 1.25 |
pubchem:948 | CN(C)C(=S)SSC(=S)N(C)C | 6847e398d88bb14f12298d5d745505866749585d4fe3b53369dde1c0aa962ce0 | [
"c1ccc(CSCc2ccccc2)cc1",
"Cl/C=C\\Cl",
"CCCCCC/C(C=O)=C\\c1ccccc1",
"O=CNc1ccccc1",
"Oc1cccc(Nc2ccccc2)c1",
"CCCCC(CC)COCCCN",
"OCC(Cl)CCl"
] | [
"95deb211f35cc492f122020dc68b3f7f4357f76a8c3669d30cde7ba4b57d1468",
"a992e5e56a458743b929069465e6e623dca260c2cd3c1c246e1b0b32dfe21cbc",
"a965d40f1e2692a9bf8421a15f1f5914ca4adb34f85c0a98eab6431f3e027db8",
"1e900045c537de8c79037336673793f69c0b7ba3f5438f7a87e6e639dbabc414",
"378c7ee32027c829b57bddcf5a1e5228377... | 1.25 |
pubchem:948 | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 44c40e296526df3f1d65c61464491569bf030110eaaba920f1ffadf8ef64c638 | [
"c1ccc(CSCc2ccccc2)cc1",
"Cl/C=C\\Cl",
"CCCCCC/C(C=O)=C\\c1ccccc1",
"O=CNc1ccccc1",
"Oc1cccc(Nc2ccccc2)c1",
"CCCCC(CC)COCCCN",
"OCC(Cl)CCl"
] | [
"95deb211f35cc492f122020dc68b3f7f4357f76a8c3669d30cde7ba4b57d1468",
"a992e5e56a458743b929069465e6e623dca260c2cd3c1c246e1b0b32dfe21cbc",
"a965d40f1e2692a9bf8421a15f1f5914ca4adb34f85c0a98eab6431f3e027db8",
"1e900045c537de8c79037336673793f69c0b7ba3f5438f7a87e6e639dbabc414",
"378c7ee32027c829b57bddcf5a1e5228377... | 1.25 |
pubchem:948 | O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 44c40e296526df3f1d65c61464491569bf030110eaaba920f1ffadf8ef64c638 | [
"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1",
"CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1",
"OCCBr",
"S=C=S",
"CCOC(C)(C)C",
"Nc1cccc(O)c1",
"CCN(CC)N=O"
] | [
"e2f95e0a6707cca1f655bf627ad1be152148add94b5f002a174eccf5356244ae",
"356aff16676a881ca4c15464d8c14165cea1b56e5e421bf52da669c84214080a",
"6cf3d9fd4f683d7f6ed438fd84a63956607d71b92935e3861d37856f856ebb54",
"e9583f0452f8f4684e19f61d44422b70f3d99e88dd04cd025309e1a62ab0edc6",
"198f9e8e79cd92d703bef42baad10343b94... | 1.25 |
pubchem:948 | Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1 | 4b3cf1ab930bfa387e7ce4c98d31bc8fd42d00529fb906b4ac758d51ec4845e5 | [
"Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1",
"CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1",
"OCCBr",
"S=C=S",
"CCOC(C)(C)C",
"Nc1cccc(O)c1",
"CCN(CC)N=O"
] | [
"e2f95e0a6707cca1f655bf627ad1be152148add94b5f002a174eccf5356244ae",
"356aff16676a881ca4c15464d8c14165cea1b56e5e421bf52da669c84214080a",
"6cf3d9fd4f683d7f6ed438fd84a63956607d71b92935e3861d37856f856ebb54",
"e9583f0452f8f4684e19f61d44422b70f3d99e88dd04cd025309e1a62ab0edc6",
"198f9e8e79cd92d703bef42baad10343b94... | 1.25 |
pubchem:948 | Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1 | 4b3cf1ab930bfa387e7ce4c98d31bc8fd42d00529fb906b4ac758d51ec4845e5 | [
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO",
"OB(O)O",
"O=C1C=C... | [
"22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1",
"11bae16e20a8c31219a5b3a304a11ab2c4963813f5419eaf6dd69c0e6abc61e3",
"9e258000d96cef27d5aa7232e5259917ba5b13f81919e7df0f3c6851a7d60443",
"11c7a4d96467128b12eee49a7345c36192c05e83f38b85c3a58dd22be77ce854",
"b3b5c2f67314c012095b5d8e9aa0f834e5a... | 1.25 |
pubchem:948 | Oc1ccc(O)cc1 | cd6fbb7e874f775d4495911c430a7fe6334c8ccb9683c517762f3290b7f7e9c6 | [
"OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO",
"OB(O)O",
"O=C1C=C... | [
"22584443d9512992310760c9871e3e6bdb3edc92006f3ef1ec94f44373907eb1",
"11bae16e20a8c31219a5b3a304a11ab2c4963813f5419eaf6dd69c0e6abc61e3",
"9e258000d96cef27d5aa7232e5259917ba5b13f81919e7df0f3c6851a7d60443",
"11c7a4d96467128b12eee49a7345c36192c05e83f38b85c3a58dd22be77ce854",
"b3b5c2f67314c012095b5d8e9aa0f834e5a... | 1.25 |
pubchem:948 | Oc1ccc(O)cc1 | cd6fbb7e874f775d4495911c430a7fe6334c8ccb9683c517762f3290b7f7e9c6 | [
"CN(C)c1ccc(N(C)C)cc1",
"CC(C)CCOC(=O)/C=C/c1ccccc1",
"Cc1ccccc1C(N)=O",
"COC(C)(C)CCCC(C)C=CC=C(C)CC(=O)OC(C)C",
"CC(=O)c1nccs1",
"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C",
"Nc1ccc([N+](=O)[O-])cc1N"
] | [
"2cde61c59927282789b6a80e4058689e8cd54782359e893c6e4ed543f95c1455",
"631b10caae02b5327cb49b8fe99aeb57b7f7d33c7e7df1b4d96a12eeb42074c8",
"80a3a09243e379736ea0b8826235b64b3b0386888a7e5d2438bd87dabbafdaf8",
"b5c94a63369bf8324f2efabca91b252b4b9b8be0d55b39f9d3e09a95217ce31c",
"a174d0b28b55e9db3c6666cf34c33e3c20e... | 1.25 |
pubchem:948 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"CN(C)c1ccc(N(C)C)cc1",
"CC(C)CCOC(=O)/C=C/c1ccccc1",
"Cc1ccccc1C(N)=O",
"COC(C)(C)CCCC(C)C=CC=C(C)CC(=O)OC(C)C",
"CC(=O)c1nccs1",
"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C",
"Nc1ccc([N+](=O)[O-])cc1N"
] | [
"2cde61c59927282789b6a80e4058689e8cd54782359e893c6e4ed543f95c1455",
"631b10caae02b5327cb49b8fe99aeb57b7f7d33c7e7df1b4d96a12eeb42074c8",
"80a3a09243e379736ea0b8826235b64b3b0386888a7e5d2438bd87dabbafdaf8",
"b5c94a63369bf8324f2efabca91b252b4b9b8be0d55b39f9d3e09a95217ce31c",
"a174d0b28b55e9db3c6666cf34c33e3c20e... | 1.25 |
pubchem:948 | CCCCCCCCn1sccc1=O | afab001928bc03f2477c1ce4d7a05df1bbde1a76f3f2ff3dcd35288df288b0b0 | [
"C/C(C=O)=C/c1ccccc1",
"COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1",
"Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12",
"Nc1cc(Cl)c(N)c(Cl)c1",
"COC(=O)CCCC(=O)OC",
"CC=O"
] | [
"fe0a3a78fa3fae6185b4f7a3380ecf20a14516f5640847cda83901f8c212ffe2",
"e8d0abfc046ed8bca0a841a9fbeae174cc8b342241d28be0eb9608c3079ba409",
"f331efde01eaeda34ee6370acbf6085dbb33597721d871bf72cbe780b399ccd7",
"7345c5970c5145a0073109412cb32551a56adbc8c27ca55cd648bf67bb65d833",
"8bd0e966f69e7a1b9eddfb16b449a535a76... | 1.25 |
pubchem:948 | CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 | ac345419a8a5341a2df1053a0ad269f9b77edad84e53a42c3d0b5ce60870e338 | [
"C/C(C=O)=C/c1ccccc1",
"COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1",
"Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1",
"CN(C)C1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12",
"Nc1cc(Cl)c(N)c(Cl)c1",
"COC(=O)CCCC(=O)OC",
"CC=O"
] | [
"fe0a3a78fa3fae6185b4f7a3380ecf20a14516f5640847cda83901f8c212ffe2",
"e8d0abfc046ed8bca0a841a9fbeae174cc8b342241d28be0eb9608c3079ba409",
"f331efde01eaeda34ee6370acbf6085dbb33597721d871bf72cbe780b399ccd7",
"7345c5970c5145a0073109412cb32551a56adbc8c27ca55cd648bf67bb65d833",
"8bd0e966f69e7a1b9eddfb16b449a535a76... | 1.25 |
pubchem:948 | CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 | ac345419a8a5341a2df1053a0ad269f9b77edad84e53a42c3d0b5ce60870e338 | [
"O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1",
"Oc1cc(Cl)cc(Cl)c1Cl",
"Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O",
"CCCOC(=O)c1ccc(O)cc1",
"Cc1ccc(C)o1",
"CCCCOC(=O)COc1ccc(Cl)cc1Cl",
"C=C(C)C(=O)OCCCCCCCCCC"
] | [
"974fe51536aaf5826ea132251e907cd2f7cc4759cf37ddf7befe0091952176d7",
"e59ff946b7b75b19f9443aa1435c5a1fb54090488bcc3695a4a4ad2e45f3ab8e",
"ef6afcf3bb3686fd27cd24d3911fe781a4d350b6ce14a859b80aad76dd14977a",
"42d1e8eaf090c8ac08ba70ae520341f0e9eb603e57279d2b2d4f9fab24a291e3",
"e51dff98213220d8c8b6b658b240c75a772... | 1.25 |
pubchem:948 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 | ba88ae3ae1972b13a2a3eacbf84b197a2cee79b8602408d05b10d74a0a0ceae6 | [
"O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1",
"Oc1cc(Cl)cc(Cl)c1Cl",
"Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O",
"CCCOC(=O)c1ccc(O)cc1",
"Cc1ccc(C)o1",
"CCCCOC(=O)COc1ccc(Cl)cc1Cl",
"C=C(C)C(=O)OCCCCCCCCCC"
] | [
"974fe51536aaf5826ea132251e907cd2f7cc4759cf37ddf7befe0091952176d7",
"e59ff946b7b75b19f9443aa1435c5a1fb54090488bcc3695a4a4ad2e45f3ab8e",
"ef6afcf3bb3686fd27cd24d3911fe781a4d350b6ce14a859b80aad76dd14977a",
"42d1e8eaf090c8ac08ba70ae520341f0e9eb603e57279d2b2d4f9fab24a291e3",
"e51dff98213220d8c8b6b658b240c75a772... | 1.25 |
pubchem:948 | C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 | ba88ae3ae1972b13a2a3eacbf84b197a2cee79b8602408d05b10d74a0a0ceae6 | [
"CN=C=O",
"COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]",
"C=CCOCC1CO1",
"Cc1ccc(Cl)cc1",
"CC(C)(C)c1ccccc1O",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl",
"NCCNc1cccc2ccccc12"
] | [
"7ef63a4c2f4d01d57ad78c28fcd48eda4458227e2540edc8feef4a2f6608c7f8",
"af8adebdd3a08b414870f6f1dd9c4b7f7cc1e4979464946dfc668d1c09065029",
"540cd6c9ca9391835931200b432bf7d072f468bcfa838af9c172f17d3ee53dbc",
"c87505c7f294f7429a12bd7a9d4ead1e46695f20b12f859f36061f5a4d2508d3",
"a77caf6327637d043fec05ee52c9f5100a8... | 1.25 |
pubchem:948 | C1=CCC=C1 | 0d89d26eb184a993d0663d61a6a87abc83898a7d93a8958196ec1870ed9ed14d | [
"CN=C=O",
"COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]",
"C=CCOCC1CO1",
"Cc1ccc(Cl)cc1",
"CC(C)(C)c1ccccc1O",
"O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl",
"NCCNc1cccc2ccccc12"
] | [
"7ef63a4c2f4d01d57ad78c28fcd48eda4458227e2540edc8feef4a2f6608c7f8",
"af8adebdd3a08b414870f6f1dd9c4b7f7cc1e4979464946dfc668d1c09065029",
"540cd6c9ca9391835931200b432bf7d072f468bcfa838af9c172f17d3ee53dbc",
"c87505c7f294f7429a12bd7a9d4ead1e46695f20b12f859f36061f5a4d2508d3",
"a77caf6327637d043fec05ee52c9f5100a8... | 1.25 |
pubchem:948 | C1=CCC=C1 | 0d89d26eb184a993d0663d61a6a87abc83898a7d93a8958196ec1870ed9ed14d | [
"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",
"N#CCCCl",
"CC(=O)O",
"Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1",
"C=C(C)C(=O)OCC(C)C",
"C=C(C)C(=O)OC",
"COc1ccc(N)c(OC)c1"
] | [
"05c07e7782df764deb6a50f42124553a2476d777ab5c13b2b0e13d43a250300c",
"aeb19f450bee80fb1096a02b1eeb89faeef785338075b0e6a26c7bae55df3c97",
"b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a",
"aac828b305aeea2694ff4f3884cc09bfa5708a17248e32b90dfcb84f9c6caf60",
"2dfc8f9018e54406cf7b11d9029ffbfb684... | 1.25 |
pubchem:948 | N=C1N=C(N)c2cc3ccccc3cc21 | a46f462eccefff6e788378fe399eac65fb440cff5f27e195b54e48d610a4c9c7 | [
"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",
"N#CCCCl",
"CC(=O)O",
"Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1",
"C=C(C)C(=O)OCC(C)C",
"C=C(C)C(=O)OC",
"COc1ccc(N)c(OC)c1"
] | [
"05c07e7782df764deb6a50f42124553a2476d777ab5c13b2b0e13d43a250300c",
"aeb19f450bee80fb1096a02b1eeb89faeef785338075b0e6a26c7bae55df3c97",
"b00014bedbaba3c96c5a7a9a3e5b442e4866a65e4668060e94657318f994bd8a",
"aac828b305aeea2694ff4f3884cc09bfa5708a17248e32b90dfcb84f9c6caf60",
"2dfc8f9018e54406cf7b11d9029ffbfb684... | 1.25 |
pubchem:948 | N=C1N=C(N)c2cc3ccccc3cc21 | a46f462eccefff6e788378fe399eac65fb440cff5f27e195b54e48d610a4c9c7 | [
"Oc1cc(Cl)cc(Cl)c1",
"CCN(N=O)C(N)=O",
"CC(C)c1cccc(C(C)C)c1O",
"C=C(C)C1CC=C(C)C(O)C1",
"CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]",
"Cc1c(N)cccc1[N+](=O)[O-]",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC"
] | [
"4c873588fad59471323fe7fbf9769e95ef75139ab19f56559008bdbc2f9f1ba0",
"bab7bb4aa0249bfdedd719a4d3239154ae6dbae8b201699ddefdb3466c7cf645",
"10bb24efdf4ce649d9a57e847e15ee87e69cf255a2ed53f2bfb97bce2671372f",
"82e96bbd1e4622b5ac03d97d5a07dafa5854a438de02abdc68e1e4973f5d4657",
"1884087bae62de2d07466c0d7769464cac8... | 1.25 |
pubchem:948 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 172b8b65e565f55ac495a7159bc3e9adb0556cd519f61f3252b6bd374731a667 | [
"Oc1cc(Cl)cc(Cl)c1",
"CCN(N=O)C(N)=O",
"CC(C)c1cccc(C(C)C)c1O",
"C=C(C)C1CC=C(C)C(O)C1",
"CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]",
"Cc1c(N)cccc1[N+](=O)[O-]",
"COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC"
] | [
"4c873588fad59471323fe7fbf9769e95ef75139ab19f56559008bdbc2f9f1ba0",
"bab7bb4aa0249bfdedd719a4d3239154ae6dbae8b201699ddefdb3466c7cf645",
"10bb24efdf4ce649d9a57e847e15ee87e69cf255a2ed53f2bfb97bce2671372f",
"82e96bbd1e4622b5ac03d97d5a07dafa5854a438de02abdc68e1e4973f5d4657",
"1884087bae62de2d07466c0d7769464cac8... | 1.25 |
pubchem:948 | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2CC1C(=O)NC(C)(C)C | 172b8b65e565f55ac495a7159bc3e9adb0556cd519f61f3252b6bd374731a667 | [
"O=[N+]([O-])c1ccccc1O",
"CCOc1ccc(N)cc1",
"CC(=O)OC(C)=O",
"CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C",
"Oc1cc(Cl)c(Cl)cc1Cl",
"NC(=O)NC(N)=O",
"O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1"
] | [
"1ea98b6395e7bfaab0a22c7acf9a57c4f99c11e18a1cf0d2e28039797677498f",
"8f2e183d6fbd70f0f8de35837f2d5a59d1a673bf2406bc73254777371240e375",
"b497de807147abcc666016f730ea5a911a514dcbed6602ad548a9b92d012f4cc",
"5f25389ce1fe23373e5aa0e39afb9079a5662ae293f146c29db225a0891ba71c",
"c2d9e360545b7b0fd9826f3ce30a6b9efab... | 1.25 |
pubchem:948 | O=Nc1ccc(Nc2ccccc2)cc1 | 99a00c6e2fba83ca4c1e1882fb4a51a535c63556bdbd86cac57b33fe583c5f4b | [
"O=[N+]([O-])c1ccccc1O",
"CCOc1ccc(N)cc1",
"CC(=O)OC(C)=O",
"CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C",
"Oc1cc(Cl)c(Cl)cc1Cl",
"NC(=O)NC(N)=O",
"O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1"
] | [
"1ea98b6395e7bfaab0a22c7acf9a57c4f99c11e18a1cf0d2e28039797677498f",
"8f2e183d6fbd70f0f8de35837f2d5a59d1a673bf2406bc73254777371240e375",
"b497de807147abcc666016f730ea5a911a514dcbed6602ad548a9b92d012f4cc",
"5f25389ce1fe23373e5aa0e39afb9079a5662ae293f146c29db225a0891ba71c",
"c2d9e360545b7b0fd9826f3ce30a6b9efab... | 1.25 |
pubchem:948 | O=Nc1ccc(Nc2ccccc2)cc1 | 99a00c6e2fba83ca4c1e1882fb4a51a535c63556bdbd86cac57b33fe583c5f4b | [
"Oc1ccc2c(c1)OCO2",
"CC(O)CC(C)O",
"C=CC(=O)OCCN(C)C",
"CC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
"Cc1cccc2sc(N)nc12",
"Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C",
"O=c1[nH]c(O)cn1/N=C/c1ccc([N+](=O)[O-])o1"
] | [
"047c82a25c64b079210e12d34ada35f9ca8575616a1149ddfa77e1ba78711dd7",
"8cce4fc72f414b3d83ba3cb1f56f9c7d9be52c2e55ad2cdb13bf804a7af91b0c",
"0839204b1b9a51027b7014737689208a1b05ca0674b61fc7d0c5f3d70d4ea1fc",
"a9890075c0af3050928c7cc114364bd483577ab9cd9e240af092af0a4090a429",
"38d9a995591c0e13f6efc60c96e1f68b6ce... | 1.25 |
pubchem:948 | CCCCCCCCCCCCCCCC[n+]1ccccc1 | 332ba43ba85357f5f1d3d31dff0f5f9c3e379e18160e96d37f787ea54e7c5d75 | [
"Oc1ccc2c(c1)OCO2",
"CC(O)CC(C)O",
"C=CC(=O)OCCN(C)C",
"CC(C)(c1ccc(O)cc1)c1ccc(O)cc1",
"Cc1cccc2sc(N)nc12",
"Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C",
"O=c1[nH]c(O)cn1/N=C/c1ccc([N+](=O)[O-])o1"
] | [
"047c82a25c64b079210e12d34ada35f9ca8575616a1149ddfa77e1ba78711dd7",
"8cce4fc72f414b3d83ba3cb1f56f9c7d9be52c2e55ad2cdb13bf804a7af91b0c",
"0839204b1b9a51027b7014737689208a1b05ca0674b61fc7d0c5f3d70d4ea1fc",
"a9890075c0af3050928c7cc114364bd483577ab9cd9e240af092af0a4090a429",
"38d9a995591c0e13f6efc60c96e1f68b6ce... | 1.25 |
pubchem:948 | CCCCCCCCCCCCCCCC[n+]1ccccc1 | 332ba43ba85357f5f1d3d31dff0f5f9c3e379e18160e96d37f787ea54e7c5d75 | [
"C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O",
"CCCOC(=O)c1ccccc1C(=O)OCCC",
"COC(=O)c1ccccc1N",
"CCOCC(=O)O",
"Cc1ccc2ccccc2c1[N+](=O)[O-]",
"C=CCOC(=O)c1ccccc1N",
"Cc1ccccc1"
] | [
"a37d53930b10884349ba7b193f0f5ccfa69044b1b843db615ba14930737df2c3",
"20b5bb72ad4ef21e168a8c11b8ac26be3f96b4e51b39fc042ee96d5a445ebd22",
"26c52a96cfe834d940e4a5aa5d64811c39e8a7a7c4bb330402e68513aaf8db44",
"216b0d80103d76ee38bfa25ef6c285d23cfc20073315b145001e1231119525b8",
"564c8f40df7b251451bb32864ec07535a66... | 1.25 |
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