CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
53,278,985 | CCCNC(=O)CSCc1ccc(Br)cc1 |
70,969,312 | CCCCCc1cccc(-c2cccc3ccc(C(=O)O)nc23)c1CCCC |
65,628,608 | O=C(CS)Nc1cc(F)cc(F)c1 |
78,357,891 | CC(C)OC(=O)[C@@H](C)N[P@](=O)(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F |
44,819,093 | COc1ccc(Cc2nc3c(c4c2[nH]c2ccccc24)CCN(CC(N)=O)C3)cc1F |
89,395,817 | C=CC(I)OCC1CO1 |
118,232,991 | CC1=C(N2C(=O)C3(CCC(N(C)Cc4cnc(-n5cnnn5)cn4)CC3)C[C@@H]2C)COC1=O |
141,238,824 | Oc1cccc2cc3c(nc12)-c1cc(F)ccc1SC3 |
156,533,045 | C/C1=C/C(OCC(=O)NCC(=O)NCCN)CCCCC1 |
51,045,620 | O=C(/C=C/Nc1cc(F)ccc1Cl)c1ccc2c(c1)OCO2 |
87,830,817 | CC(=O)OC(F)C(F)C(F)(NC(=O)c1ccccc1-c1ccccc1C(=O)N(CCC(=O)O)CC(C)c1ccccc1)c1ccccc1 |
129,194,927 | Cc1c(-c2c(C)c3c(c(C)c2CC(=O)O)CC(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)C3)cc(F)c2c1CCCO2 |
57,972,125 | O=C(NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)NCCO)c1ccc(Oc2ccc(Cl)cc2)cc1 |
2,556,130 | COc1ccc(CC(=O)OCC(=O)NCC(C)C)cc1 |
58,171,542 | Cc1ccnc(C2CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)C2)n1 |
17,773,380 | N#Cc1cnn(-c2cccc3ccccc23)c1N |
118,979,238 | C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4F)n3)cc2C#N)[C@@H](F)C1 |
158,385,143 | NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1.NCCC1OCCO1.Nc1ncc(C2CCNC(=O)c3[nH]c(Br)c(Br)c32)[nH]1.Nc1ncc(C2CCNC(=O)c3[nH]ccc32)[nH]1.O=C(NCCC1OCCO1)c1cc(Br)c(Br)[nH]1.O=C(c1cc(Br)c(Br)[nH]1)C(Cl)(Cl)Cl.O=C1NCC=Cc2c1[nH]c(Br)c2Br |
100,290,223 | CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1 |
137,504,050 | CC1/C=C\C=C/C/C=C(c2c3ccccc3c(-c3ccc(N4C(c5ccccc5)=NC5CCC=CC54)cc3)c3ccccc23)\C=C/1 |
170,027,021 | CC1C=C(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOCC4)c3n2)C=CC1N |
153,921,873 | NC(=O)c1nc2ccccc2n1F |
9,808,551 | CCCCCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H](C(=O)NO)C(C)C)cc2)cc1 |
88,547,207 | C/C=C1\C(=S)C(Cc2ccc(C(=O)NCCN3CCCCC3)cc2)c2ncccc2C1Cc1ccccc1 |
95,368,770 | C[C@H]1CC[C@H](NC[C@@H](C)O)C1 |
69,121,501 | CCCCCCCCOc1c(Cl)cc(CNC2CCC(OC(=O)O)(OC(=O)O)C2)cc1OC |
31,810,495 | Cc1noc([C@H](C)OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)n1 |
156,161,334 | COc1ccc(CCS(=O)(=O)Nc2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)O)nc5cccc(Br)c5c4=O)ccc(Cl)c23)cc1 |
16,093,678 | COCC12CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)N2 |
146,491,502 | CCc1ccc(N2c3cc4c(cc3P3(=O)c5cc6c(cc5N(c5ccc(CC)cc5)c5cccc2c53)oc2cc3ccccc3cc26)oc2ccccc24)cc1 |
126,739,604 | C[C@]1(C(=O)O)NCCC1O |
52,530,404 | O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N[C@@H]1CCOc2ccccc21 |
78,169,996 | CCCCCCCCCCCCCCCCCCNC(=O)C(O)C(O)C(O)C(O)CO |
95,147,004 | c1ccc([C@@H]2NCCc3[nH]cnc32)c(OC2CCCC2)c1 |
19,807,482 | NC(=O)CC1(C(=O)O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(F)cc21 |
129,036,208 | CC(C)CCCCC1CCC2C3CC=C4CC(OCCCCCC(OC(=O)CCCN(C)C)C(C)(C)C(=O)OC=CC(C)(C)C(C)C)CCC4(C)C3CCC12C |
123,923,758 | CC(C)(C)OC(=O)N1CC=C(c2ccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)cn2)CC1 |
90,185,573 | O=C(O)NC[C@H]1CN(C(=O)C2CCN(C(=O)C3CCOCC3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1 |
87,907,364 | O=C(N[C@H]1CCC[C@H]1C(=O)NO)c1ccc(C2CC(c3ccccn3)=NO2)cc1 |
14,567,916 | CCCCCSc1cc(OC)ccc1OC |
5,240,472 | C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCC |
70,483,518 | Oc1ccc(CCCCC2CC(c3ccccc3)=CCN2)c2cc[nH]c12 |
23,107,969 | Cc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccccn2)cc1C |
95,067,731 | CCCn1c(=O)c(C)nc2cc(-c3noc([C@H]4CC(=O)N(c5cccc(Cl)c5)C4)n3)ccc21 |
23,031,810 | CCCCCCCCCCC(Oc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc(C(=O)c2ccccc2)cc1 |
170,561,625 | Cc1cc2c(cc(-c3cc(C(C)C)ccn3)c3oc4ccccc4c32)[nH]1 |
139,917,547 | CCCCCC(C)(C)c1ccc(S(=O)(=O)O)c(O)c1 |
57,099,514 | CCCCCC(=O)C=CC1CCC(=O)C1CC=CCCCCC(=O)O |
156,181,153 | COC(=O)c1cccc(-c2cc3[nH]ncc3nc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)c1 |
93,286,392 | CO[C@H]1O[C@H]2CC[C@H](c3ccccc3)C[C@@H]2[C@H](OC(C)=O)[C@H]1NC(=O)c1ccccc1 |
4,316,436 | O=Nc1ncnc2nc[nH]c12 |
134,587,183 | CC(C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2cc(Cl)ccc2Cl)n1)C(=O)O |
140,269,533 | CCCCC(O)COc1cc(O)c(OCC(O)CCCC)c2ccccc12 |
162,177,412 | Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1CO.Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(Cl)Cl)C(O)[C@@H]2O)cc1CO.Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)cc1CO.Nc1nc(=O)n([C@@H]2O[C@H](COP3(=O)CP(=O)(O)OP(=O)(O)O3)C(O)[C@@H]2O)cc1CO |
23,017,448 | COc1cc(OC)cc(C(CC(C)C)NC(=O)c2cc(Cn3cccn3)ccc2CCC(=O)O)c1 |
158,999,066 | CCCCCCCC/C=C\CCCCCCCCCc1c(O)cc(O)cc1O.CCCCCCCC/C=C\CCCCCCCCCc1cc(O)cc(O)c1.CCCCCCc1ccc(O)cc1O.CCc1ccc(O)cc1O.Cc1c(O)cccc1O.Cc1cc(O)cc(O)c1.O=[N+]([O-])c1c(O)cccc1O.Oc1cc(O)cc(Br)c1.Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.Oc1cccc(O)c1I |
142,344,073 | COCCOCCOCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)[C@@H]3CCN3CCc3cc(Cl)cc(Cl)c3)C(=O)OC)cc2)c(OC)c1 |
68,873,497 | Cc1ccc(C)c(Oc2cncs2)c1 |
93,533,621 | COc1cc(OC)c([C@@H](NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1 |
153,830,889 | CN(C)C(C(CN)CCCCN)C1CCCCC1 |
166,952,589 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3c(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cccc34)n2)cc1 |
145,458,890 | CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O |
118,045,043 | COC(=O)c1cc(CSCc2ccc(OC)cc2)sc1N |
159,330,906 | CC(C)C.CC(C)C(=O)N1CCCCC1 |
58,938,817 | CCOC(=O)CC1C[C@@H](C)O[C@@H](C)C1 |
127,035,458 | CC(C)Cc1ccc(C(C)C(=O)N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)cc1 |
142,062,108 | C=C/C=C\SC(C)=O.CC.CC |
160,832,962 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5c4C(=CC5)C[C@H]3N(C)C2)CCCCCC(=O)[C@H](Cc2ccccc2)CC1=O |
163,593,820 | CC[C@H]1C(=O)C2C3CCC([C@H](C)C(O)O)[C@@]3(C)CCC2[C@@]2(C)CC(C)C(=O)CC12 |
143,875,023 | C=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)OC)CCc1ccc(O)c(F)c1F.C=CCC |
90,832,617 | O=C(O)[C@H]1CN(c2nc3nc(C(F)(F)F)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1 |
22,734,168 | COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c2cc(C(=O)O)oc12 |
68,835,702 | NC(=O)c1cc(Cl)ccc1C(=O)N1CCCC2CCCCC21 |
97,215,340 | C[C@H]1COC2(CCN(C(=O)N[C@H](c3ccc(F)cc3)C3CC3)CC2)O1 |
29,158,785 | CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1 |
156,469,577 | ICNCc1cnoc1 |
157,620,356 | CC(=O)c1ccc2ccccc2c1.NCCCc1cccc(C(F)(F)F)c1 |
167,684,432 | CC(C)(C)OC(=O)Oc1ccc(COc2ccc([I+]c3ccc(OCc4ccc(OC(=O)OC(C)(C)C)cc4)cc3)cc2)cc1.Cc1cc(OCc2ccc(OC(=O)OC(C)(C)C)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1 |
99,832,707 | O[C@H](CSCc1ccn(-c2ccccc2)n1)C(F)(F)F |
22,907,094 | COc1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)NOCc2ccccc2)C(C)C)cc1 |
159,405,971 | c1ccc(N(c2ccc3c(c2)Oc2ccc(N(c4ccccc4)c4ccc5c(c4)c4cnccc4n5-c4ccccc4)cc2S3)c2ccc3c(c2)oc2ccccc23)cc1 |
166,074,777 | C/N=C(C)/C(C)=C/C=C(\C)Oc1ncc(Cl)cc1F.CC.CC |
145,978,224 | CCCCCCCCCCCCn1cc(CO[C@H](CP(=O)(O)OCCCN(Cc2ccc(-c3ccccc3)cc2)Cc2ccc(-c3ccccc3)cc2)C(=O)OCC)nn1 |
125,061,092 | Cc1ccc(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 |
77,094,048 | CCn1cc(C(=O)NC(C)(C)c2nnc(N)s2)c(C)n1 |
161,432,086 | CNC1(C(=O)N2CCC(c3ccc(Nc4ncc(Cl)c(CCc5cccc6c5C(C)(C)C(=O)N6)n4)c(C)c3)CC2)CC1 |
87,928,455 | COc1ccc2c(c1)N(c1ccccc1)c1ccccc1C2C(=O)Oc1ccc(SCl)cc1 |
57,498,383 | [H]/N=C1\SCC(=O)N1c1ccccc1[N+](=O)[O-] |
69,420,800 | CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(OCCOC(=O)c3ccccc3)cc2)c1 |
158,090,174 | O=C1CN(c2c(O)cc3c(c2F)CC(CCCOC(F)(F)F)CC3)S(=O)(=O)N1 |
163,864,747 | CCC1Oc2cc3ccccc3cc2OC1C |
159,611,880 | Cc1nc(CC(=O)c2cc(Oc3cncc(F)c3)cn3cnnc23)ccc1F |
20,458,895 | CC(=O)c1cccc(N2C(=O)CCSC2=S)c1C(C)=O |
146,176,392 | COc1ccc2nc(C(=O)C=Cc3ccc(O)c(OC)c3)cc(C(=O)O)c2c1 |
25,121,336 | C[C@H](C(=O)Nc1ccc(S(=O)(=O)NC(=O)C2CCC2)cc1)n1ccc2c(F)cccc21 |
58,968,737 | CO[C@H](c1ccc(C(F)(F)F)cc1CBr)C1CCCCC1 |
155,585,092 | CS(=O)(=O)c1cccc(Oc2cccc(S(=O)(=O)C(F)(F)/C(F)=C/CN)c2)c1 |
168,401,194 | CCCC(CO)(CO)CO.CCCC(CO)CCO.CCCC(O)C(O)C(O)C(C)O.CCCC(O)C(O)C(O)C(O)CO.CCCC(O)CC(O)C(O)CO.CCCCC(C)O.CCCCC(O)C(O)C(C)O.CCCCC(O)CC(O)CO |
69,820,495 | COc1cc(CC(=O)N2CCC[C@H]2C(O)Oc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C |
146,466,856 | C[C@@H]1CN(C(c2ccc(F)cc2)c2ccc(F)cc2)[C@@H](C)CN1c1c(C#N)c(=O)n(C)c2ccc(Br)nc12 |
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