CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
97,293,624 | C=CC[C@H](O)c1ccc(CCC)cc1 |
170,441,286 | c1ccc(-c2cc(-c3ccccc3)nc(-c3c(-c4ccccc4)c4c(-c5ccccc5)nn(-c5ccccc5)c4c4ccccc34)n2)cc1 |
118,502,594 | c1ccc(-n2c3ccncc3c3cc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)ccc32)cc1 |
144,709,191 | C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1cccc(C#N)c1)C(=O)N(c1cc(C)cc(OC)c1)C2 |
1,327,643 | CN(C(=O)/C=C/c1ccccc1)[C@@H]1CCS(=O)(=O)C1 |
143,522,723 | CCCC/C=C/OC(=O)c1cc2c(oc1=O)=CC(N(CC)CC)CC=2 |
71,342,376 | Fc1ccc(C2(CCCl)OCCCO2)cc1 |
154,041,882 | Nc1nc(N=NNC(=O)Nc2ccccc2)nc2c1ncn2[C@]1(C2CCCC2)O[C@H](CO)[C@@H](O)[C@H]1O |
117,744,286 | C#Sc1cc2c(O)cc3c(c2cc1SC)-c1ccccc1C31CC2CCC1C2 |
40,653,713 | S=c1[nH]nc(-c2ccc(Cl)s2)n1C[C@H]1CCCO1 |
161,445,008 | C=CCOc1c(C=O)cccc1CC=C.C=CCc1cc(/C=N\NC(=O)CN2CCN(Cc3ccccc3)CC2)c(O)c(CC=C)c1.C=CCc1cc(C=O)c(O)c(CC=C)c1.C=CCc1cccc(C=O)c1O.NNC(=O)CN1CCN(Cc2ccccc2)CC1 |
28,062,177 | O=C(Nc1cc(F)ccc1F)N1c2ccccc2Sc2ccccc21 |
58,231,797 | CCCCC(O)CCCCC(=O)OC(CCCC)CCCCC(=O)OCCOCCNc1nc(Nc2ccccc2)c(/N=N/c2cc(OC)c(S(=O)(=O)CCN(CCOC(=O)CCCCC(CCCC)OC(=O)CCCCC(O)CCCC)C(C)CC)cc2OC)c(C)c1C#N |
16,298,164 | Cc1occc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)o1 |
59,194,546 | c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3cc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccccc4)n3)c2)cc1 |
86,286,868 | CC1(CNC(=O)Cc2ccc(O)c(Cl)c2)COC1 |
8,115,643 | O=C(O[C@@H](C(=O)N1CCCC1)c1ccccc1)c1ccc[nH]c1=O |
150,916,899 | CC(C)CN(c1ccc(-n2cccc2C(=O)O)cc1NC(=O)Nc1ccccc1F)C1CCCCC1 |
6,039,442 | O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc(Br)o1 |
72,445,652 | COc1ccc(C)nc1COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2C(C)C |
144,986,769 | CN(c1ccc2c(c1)OCCC2)c1ccc(F)cc1F |
98,138,206 | O=C(O)CC12C[C@H]3C[C@H](C1)CC(n1ncc(Cl)c(Cl)c1=O)(C3)C2 |
95,060,393 | Cc1ccc([C@H]2C=C(c3ccccc3)N(CC(=O)Nc3ccccc3Cl)c3nnnn32)cc1 |
167,006,821 | CCNC(=O)CC[C@@H](C)OC(C)C |
70,124,193 | CCCCC(C(N)=O)C1CN(Cc2cc(OC)cc(OC)c2)C(=O)C(CC(C)C)N1C(=O)NC1CCCCC1 |
155,404,193 | CC1=C/[C@@H](O)C[C@@H](F)Cc2cc(no2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NC/C=C\1 |
41,004,502 | CCN(CC)c1ccc(/C=C2\C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1 |
139,979,146 | CC(=O)Nc1cccc(C2CCN(CCCNC(=O)CN3C(=O)OCC3Cc3ccc(F)cc3)CC2)c1 |
22,163,302 | Cl[Si]Cl.c1ccc(C2CC2)cc1 |
46,263,424 | CCCn1c(Cn2ccnc2C)nc2cc(NC(=O)c3ccccc3Cl)ccc21 |
125,911,264 | C=CCc1cc(/C=N/NC(=O)Nc2ccc(Br)c(C)c2)cc(OCC)c1OCc1ccc(C(=O)O)cc1 |
10,975,471 | NN[C@@H](CO)C(=O)O |
16,426,671 | CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCCO)CC2)c(C#N)c2c1CCC2 |
161,774,057 | CCCCC(CC)COC(=O)/C(C#N)=C1/c2ccccc2-c2nccnc21.CCCCC(CC)COC(=O)CC#N.O=C1c2ccccc2-c2nccnc21 |
170,530,580 | Cc1ccc2c(oc3nc(C#N)ccc32)c1-c1cc(C(C)C)c([Si](C)(C)C)c[n+]1C |
160,478,320 | C1CCOC1.CSF.Clc1cc2[nH]ncc2cn1.N#CC1(c2cc3[nH]ncc3cn2)CC12CC2.N#CC1(c2cc3[nH]ncc3cn2)CC12CC2.N#CC1(c2cc3[nH]ncc3cn2)CC12CC2.N#CC1CC12CC2 |
140,759,339 | C#Cc1cc(C#N)cc(CN(C)C(=O)OC(C)(C)C)c1 |
30,786,732 | CCN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)CCn1nc(C)c([N+](=O)[O-])c1C |
117,805,234 | COc1cc2c(cc1-c1ccn(C)n1)-c1c(c(C(=O)N3CCN(C(C)=O)CC3(C)C)nn1-c1ccsc1)CO2 |
19,706,659 | NS(=O)(=O)c1cccc2c(NC(c3ccccc3)P(=O)(O)O)c([N+](=O)[O-])cc([N+](=O)[O-])c12 |
134,152,701 | C=C1CCC[C@@]23N(C(=O)OC)CC[C@@]12c1cc(C)ccc1N3C |
57,184,823 | N#COc1ccc2c(-c3ncnc4cc(OCCCN5CCOCC5)ccc34)c[nH]c2c1 |
162,785,955 | Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](COS(C)(=O)=O)c1cccc(Cl)c1)C2 |
161,145,094 | Cn1c(C(=O)NC2CCSCC2)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21.Cn1c(C(=O)O)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21.NC1CCSCC1 |
164,534,779 | O=C1c2cn[nH]c2Cc2c(Cl)ccc(Br)c21 |
151,457,412 | CCCCCOP(O)(=S)OOCCC |
122,666,149 | Brc1cc(Br)cc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c1 |
51,525,623 | O=C1[C@@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 |
159,776,792 | Cc1cccc(C2CC(C(=O)Nc3ccc(F)c(Cl)c3)N(C)S(=O)(=O)N2)c1.Cc1cccc(C2CC(C(=O)Nc3ccc(F)c(Cl)c3)N(C)S(=O)(=O)N2)c1.Cc1cccc([C@@H]2CC(C(=O)Nc3ccc(F)c(Cl)c3)N(C)S(=O)(=O)N2)c1 |
138,684,328 | COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nccn3c([C@@H]4C[C@H](C(F)(F)F)CC[C@@H]4C)nnc23)c(OC)c1 |
168,196,336 | CC.CC.CCCN(CC)c1cc(NCc2ccc(OCCOCCOCCC(OC)OC)nc2)n2ncc(CC)c2n1 |
158,122,091 | C.CC(=O)c1cccc2nc(Cl)c(NC(C)(C)C)nc12.CC(=O)c1cccc2nc(F)c(NC(C)(C)C)nc12.CC(C)(C)Nc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1Cl.CC(C)(C)Nc1nc2c(C(=O)CBr)cccc2nc1Cl.O=C1CCNC(=O)C1 |
84,224,240 | Cn1nc(N)cc1C(=O)NC1CCCCC1 |
93,182,098 | C=CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 |
121,348,781 | CN(C)C1CCN(c2cccc3c2CCN(C(=O)c2cnn(-c4cccc(Cl)c4F)c2)C3C(=O)Nc2ccc(OCC3CCCO3)cc2)CC1 |
69,966,191 | CN1CCN(c2cc(N)ccc2OCc2ccccc2)CC1 |
30,394,967 | CN(C(=O)CSCc1ccc([N+](=O)[O-])cc1)C1CCCCC1 |
45,375,973 | CCN(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 |
69,118,555 | CC(C)(C)OC(=O)N/C(=C/c1ccc2nc(Oc3ccc(Cl)cc3)ccc2c1)C(=O)O |
162,211,549 | CCS(=O)(=O)c1ccc(OC(C)C(F)(F)F)c(Nc2cc(Nc3ccc(F)c(F)c3)ncn2)c1 |
142,796,218 | Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(c3ccc(F)c(S(N)(=O)=O)c3C)CC2)n1 |
21,330,478 | CC(C)CCC1(C)CC(OC(=O)c2ccccc2)C(CC(C)C)C(C)(CCC(C)C)N1C |
60,009,107 | CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3cc4ccccc4s3)C[C@@H]2C(C)C)CC1 |
57,968,006 | Cc1c(COc2cccc(-c3cccc(-c4cc(-c5cccc(-c6cccnc6)c5)cc(-c5cccc(-c6cccnc6)c5)c4)c3)c2)c(C)c(COc2cccc(-c3cccc(-c4cc(-c5cccc(-c6cccnc6)c5)cc(-c5cccc(-c6cccnc6)c5)c4)c3)c2)c(C)c1COc1cccc(-c2cccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4cccc(-c5cccnc5)c4)c3)c2)c1 |
97,304,809 | Fc1cc(F)cc(/C=C\CCl)c1 |
88,458,806 | COC(=O)CCc1ccc(NCc2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1 |
124,993,214 | Cc1cnc(-c2nccnc2[C@@H]2CCCN2c2ccncn2)[nH]1 |
141,759,399 | CCCCC(F)(F)c1ccc(C(=O)O)cc1 |
67,829,764 | CC(C)(N)CCC(=O)O.OC1CCNCC1 |
144,382,309 | COCCCCNC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CC4)c3)c(F)cn2)CC1 |
125,700,690 | CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)C(=O)[C@H]12 |
145,857,770 | OCc1ccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
8,028,727 | N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 |
126,343,577 | O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)NCCc1ccccc1 |
126,650,298 | O=C(O)N1CCC(N2CCCCC2C(O)c2ccc(Cl)cc2)CC1 |
89,585,209 | O[C@H](c1ncc(CF)s1)[C@H]1CCCN(c2nnnc3cc(N4CCOCC4)ccc23)C1 |
14,195,560 | c1ccc2c(c1)nnn2CCn1cccn1 |
166,747,030 | Cc1ccccc1C=CC(=O)c1ccc(O)cc1C |
93,120,965 | CC[C@H]1Oc2ccc(NC(=O)c3ccc(F)cc3F)cc2CN(Cc2ccc3c(c2)OCO3)C1=O |
66,903,745 | CSCCN1CCCCC1CNc1nc2c(c(N3CCCCCC3)n1)CCCCC2 |
145,734,800 | CCCN1CCN(c2ccc(C(=O)N[C@H](C(=O)N3C[C@@H](N=[N+]=[N-])[C@H]4OCC(=O)[C@H]43)[C@@H](C)CC)cc2)CC1 |
155,161,487 | COc1c(Cl)cccc1C(=O)Nc1cc(-c2nc3ccccc3[nH]2)[nH]n1 |
145,217,110 | C=CC(=C)C.CCc1ccc(-c2ccc(-c3ccc(C)cc3)cc2C)cc1 |
160,839,255 | Brc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c1.Brc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccc3ccccc3c2)c1.Brc1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccc4ccccc4c2-3)c1 |
145,572,122 | CNc1ccccc1SCc1c(NC2CCCNC2)nc(N2CCOC(COC)C2)[nH]c1=O |
145,079,464 | C=C/C(F)=C(/C/N=C1\Nc2ccccc2NC12CCSCC2)C(=C)F |
130,430,276 | C[C@@H]1CN(C(=O)O)CC(=O)N1[C@H](C)C(F)(F)F |
26,727,552 | CCOc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1OCC |
169,576,888 | COc1cc(-c2ccc(-c3ccc(N(C)[C@@H]4CC=C[C@@H]4F)nn3)c(O)c2)ccn1 |
89,927,724 | O=C(c1cccc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)c1)N1CCN(c2ccccn2)CC1 |
170,785,506 | CS(=O)(=O)c1ccc(-c2cc3nccc(-c4cccc(C(=O)N5CCC[C@H]5C(F)(F)F)c4)c3o2)cc1 |
129,756,967 | CCCCP(Br)(CCCC)(CCCC)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
124,293,592 | O=C(O)[C@@H]1CN(C(=O)c2ccccc2N2CCOCC2)CCO1 |
91,778,477 | Nc1nnc(CCCNC(=O)c2ccc3cc[nH]c3c2)s1 |
20,780,051 | Cc1cc(C)c(-n2c3ncccc3n3c(CN4CCCC4Cc4ccccc4)c(C)nc23)c(Cl)c1 |
144,939,259 | CC.CN.Cc1ccc2ccc3cc(C(C)(C)C)cc4ccc1c2c34 |
93,228,005 | CCN(CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1)C1CCCCC1 |
69,967,078 | C#C[N+]1(C(C)C)N=C(C2=CCCCC2)C=CC1=O |
156,992,868 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\CC1OC1C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
161,138,059 | CNC.I[IH]I |
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