CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
25,347,616 | CCCc1ccc(N[C@H](C)C(=O)Nc2c(Cl)cccc2Cl)cc1 |
134,327,248 | CC(C1CC1)N(Cc1ccccc1)C(=O)CN1CC2(CC(=O)c3cc(NCCO)ccc32)OC1=O |
141,932,943 | CCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OC(C)(C)O4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1 |
71,838,452 | CCN1CCn2cc(C(=O)NCc3ccccc3Cl)nc2C1 |
129,312,972 | C=Cc1c(N)ncnc1-c1cnn(C(C)(C)CC#N)c1 |
125,060,410 | CCc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 |
100,496,350 | CCCc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3Sc3ccccc3)S(C)(=O)=O)cc2)cc1 |
161,313,221 | Cc1ccc(N)cn1.Cc1ccc2ncccc2n1 |
88,206,715 | CCOc1cc2ncc(C#N)c(NC3=CCC4=COC(=O)C4=C3)c2cc1OCC |
154,132,405 | O=C(Oc1ccccc1F)c1cnc2ccccc2c1 |
40,027,315 | O=C([C@H]1CC(=O)N(c2cccc(Cl)c2)C1)N1CCC(OCc2ccccc2)CC1 |
140,064,354 | CC1CCN(CC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)CC1 |
155,299,361 | Cc1ccc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c(-c2cc(C#N)ccc2-n2c3ccccc3c3ccccc32)c1 |
90,449,099 | CCc1c(Cc2ccc(N(C=O)c3ccc4ccccc4c3)cc2)c2ccccc2n1CC(=O)O |
126,229,889 | Cc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc(Cl)cc2Cl)cc1 |
24,768,095 | Nc1ccc(-c2nc(-c3nnc(C(=O)O)s3)c(N)nc2-c2ccc(C(=O)O)cc2)cc1 |
93,070,135 | O=C(Nc1ccc(N2CC[C@@H](c3ccccc3)C2)c(C(=O)O)c1)c1cccc(Cl)c1 |
136,335,927 | N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N\O)cc3)[se]2)nc1 |
118,153,436 | CS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)[C@@H](N)C[C@@H]4c2ccccc2OC(F)F)cc1 |
166,939,031 | C[C@@H]1COc2c(C(=O)O)c(-c3ccccc3F)nn2C1 |
154,594,896 | CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7ccc8c(c7)C(C)(C)CC8(C)C)cccc6-c6ccc7c(c6)C(C)(C)CC7(C)C)c6ccccc65)c4)cc32)c1.[Pt] |
6,494,699 | COc1cc(OC)cc(C(=O)N(C)Cc2nc(-c3ccccc3)no2)c1 |
136,171,151 | COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)C[C@@H]2OP(=O)(O)Oc2ccccc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1 |
51,054,313 | COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)Nc2nnc(C)s2)n1 |
117,879,432 | CC(C)(C)COc1ccc(C(C)(C)C(C)(C)C)cc1 |
67,202,097 | CCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C)CC3)cc2[N+](=O)[O-])c2c1CCN(S(=O)(=O)c1cccc(Cl)c1)C2 |
68,020,259 | O=c1nc(Nc2ccc(Oc3ncccn3)cc2)n(Cc2ccc(Cl)cc2)c(=O)n1CC(CO)CO |
21,404,344 | Nc1ccc2ccc(O)cc2c1C(=O)c1ccccc1 |
49,780,388 | CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 |
154,590,335 | c1ccc(-c2ccccc2-c2cccc(C3(c4cccc(-c5ccc(-c6ccc(-c7cccc(-n8c9ccccc9c9cc(-c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccccc%10)ccc98)c7)cc6)cc5)c4)c4ccccc4-c4ccccc43)c2)cc1 |
42,959,083 | O/N=C/c1cccc(OCc2ccncc2)c1 |
158,808,417 | C.C.NC(=O)NCO.O=C(NCO)NCO.O=C(NCO)NCO |
19,611,071 | COc1ccc(CN(CCNC(=O)c2csc(NC(=O)c3cc(OC)c(OC)cc3OC)n2)C(C)C)cc1OC |
89,635,090 | CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CCN[C@@H](C)c2cccnc2)CC1=O |
146,469,271 | CNC(=O)c1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)c(OC)c3c2OCC3)cc1F |
46,908,308 | CCCOC1=C(C(=O)c2ccc3ccccc3c2)N(C)S(=O)(=O)c2ccc(F)cc21 |
89,778,262 | CC(=O)N(C)[C@H]1CCC[C@H]1N(C)C |
164,121,503 | CN1C(S)=CC=CC1F |
46,271,682 | CC(C)c1ccc(NC(=O)CCNc2c(N3CCCC3)c(=O)c2=O)cc1 |
9,814,315 | O=C(c1c2n(c3ccccc13)CCNCC2)C(F)(F)F |
126,296,074 | CCOc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)cc(I)c1O[C@@H](C)C(=O)OC |
157,589,296 | COC(=O)C(=O)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CCO)C5)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C)C5)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CC(F)(F)F)C5)ncc3F)cc2n1C(C)C |
166,700,386 | c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1n3-c1cc(C2=NC(c3cccc4ccccc34)NC(c3cc4ccccc4c4ccccc34)=N2)cc2c1oc1ccccc12 |
68,572,438 | Cc1cccc(N2CCN(CCCCc3c(C(N)=O)c(C)n(C)c3-c3ccccc3)CC2)c1C |
134,138,273 | CSC1COC[C@H]1Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 |
95,786,781 | CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CC(C)(C)C1(C)C |
132,140,050 | C[N+](C)(C)CCO.NCCN |
142,784,735 | CS(=O)(=O)OC(=O)c1ccc(-c2ccccc2)cc1 |
163,773,593 | CN1CC1C[NH2+][O-] |
71,295,634 | COc1cccc2nc(C)c3nnc(-c4ccccc4OC(F)F)n3c12 |
170,180,373 | CSC1CN(C2CCCCCC2)C1 |
161,718,395 | C.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2c(N(C)C(=O)CN)cccc21 |
21,387,153 | CCC(C)/N=N/C(C)(CC)SCCC(C)=O |
130,193,766 | O=C1C2C3C[C@H](CF)CN3C3(c4cc(Cl)cc(Cl)c4NC3O)C2C(=O)N1c1cc(Cl)cc(Cl)c1 |
57,161,888 | CCCc1csc(-c2ccc(Cl)cc2)n1 |
141,475,252 | CCOC(=C(F)N(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F |
163,741,875 | [H]/N=c1\c(Cl)c(OCc2ccc(F)cc2F)ccn1Cc1ccc(C(N)=O)cc1 |
141,964,031 | C=Cc1ccccc1SC.CC |
165,032,346 | CCCN1CCC(C)(NC(=O)C2CCCN2C)CC1 |
3,146,146 | CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1C1CCCCC1)c1ccccc1 |
69,291,233 | C=CC(=O)OCCCCCCOc1ccc(-c2c(N)c3c(c(N)c2C(=O)O)C(=O)c2ccccc2C3=O)cc1 |
168,129,864 | CC(C)c1cc(-c2ccc([Si](C)(C)C)cc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cccc(C(C)(C)C)c23)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc([Si](C)(C)C)cc2)nc2ccccc21.[Ir] |
144,511,563 | CC1=CC=CCC=C1C(C)c1ccccc1 |
49,677,674 | COCC(=O)Nc1ccc(Nc2cc(C)nc(NC3CCCCC3)n2)cc1 |
159,271,648 | CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)CC2)c(-c2cnc(NC3CCCC(F)(F)C3)c(C(F)(F)F)c2)s1.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC(F)CC1.Cc1cc(NC2CC(C)(F)C2)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC(F)CC1.Cc1cc(NC2CCC(C)(F)CC2)ncc1-c1sc(C(=O)NCC(C)(C)O)nc1C(=O)N1CCC(F)CC1.Cc1cc(NC2CCC(F)(F)C2)ncc1-c1sc(C(=O)NCC(C)(C)O)n... |
145,340,208 | O=C1OCC(COc2cccc(OCC3COC4OC4O3)c2)O1 |
143,752,045 | C#C.C#C.CC.Nc1cc(C2CC2)nn1-c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCCC2)n1.O=CNc1cnccn1 |
137,408,627 | CC(=O)Nc1ccc(-c2cnc(-c3cccc(N)c3)s2)c(S(=O)(=O)NC(C)(C)C)c1 |
88,743,554 | COc1c(OC)c2c(c(OC)c1C(=O)N1CCCNC1=O)C(=O)OC2=O |
89,175,548 | C/C=C(\OC(C)C)[N+](=O)[O-] |
139,489,131 | Cc1cc(OCc2cccc(F)c2)ccc1CN1CCCC1 |
161,299,392 | Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(OCCN2CCN(C(=O)N3CCN(c4ccc(OC5CCC(=O)NC5=O)cc4)CC3)CC2)c1 |
158,883,923 | C1CCN(C23CC4CC(CC(C4)C2)C3)CC1.CC(=O)NC12CC3CC(CC(C3)C1)C2.CC(N)C12CC3CC(CC(C3)C1)C2.CC12CC3CC(C)(C1)CC(N)(C3)C2.NC12CC3CC(CC(C3)C1)C2.NC1C2CC3CC(C2)CC1C3.NCC12CC3CC(CC(C3)C1)C2.NCCNC12CC3CC(CC(C3)C1)C2 |
144,362,525 | C=C/C=c1/cc(N2CCC(O)(C(=O)NCCc3cccs3)C2=O)cc/c1=C/C |
161,816,265 | C.CC1(C)OC(CN)[C@H]2O[C@@H]3OC(C)(C)O[C@H]3C2O1.CC1(C)OC(CN2C(=O)c3ccccc3C2=O)[C@H]2O[C@@H]3OC(C)(C)O[C@H]3C2O1.CC1(C)O[C@H]2O[C@H](C(O)CO)C(O)[C@@H]2O1.CF.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCC(O)[C@H]2O[C@@H]3OC(C)(C)O[C@H]3C2O)cc1.Cc1ccc(S(=O)(=O)OCC2OC(C)(C)OC3[C@@H]2O[C@@H]2OC(C)(C)O[C@@H]32)cc1.NN.O=C1NC(=O)c... |
7,481,690 | COc1ccc2nc(/C=N\NC(=O)[C@@H](N)CCSC)ccc2c1 |
88,472,840 | C=CC(=O)OC(C)C.C=CC(=O)OCCCO.C=CCl |
139,568,977 | Cc1cc(O)cc(C)c1CC(CNC(=O)N1CCc2ccccc2C1)N(C)C |
100,160,235 | CCc1ccc(O[C@@H](CC)C(=O)NCCSCc2ccccc2F)cc1 |
59,652,434 | COc1ccc(CC(=O)NCc2ccc(C3=NOC(O)(C(F)(F)F)C3)cc2)cc1 |
26,835,133 | Cc1cc(C)c2c(C)c(C(=O)NC[C@H](c3ccc(C)o3)N3CCCC3)oc2c1 |
68,046,370 | O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCOCC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)C1CC1 |
100,349,114 | CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O |
160,972,211 | C.COC(=O)c1ccc(CNC(=O)c2cc(Cl)cnc2Oc2ccc(F)cc2)cc1.O=C(O)c1cc(Cl)cnc1Oc1ccc(F)cc1 |
95,740,350 | CN1C(=O)C[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 |
4,328,394 | CN1Cc2c(N3CCOCC3)nc(SCCC#N)c(C#N)c2CC1(C)C |
165,000,381 | CC1(C)c2ccccc2N2c3cc(-c4ccccc4F)cc4c3B(c3cccc1c32)c1cccc2c1N4c1ccccc1C2(C)C.CC1(C)c2ccccc2N2c3cc(-c4ccccc4F)cc4c3B(c3ccccc3N4c3ccccc3)c3cccc1c32.Cc1ccccc1-c1cccc2c1Nc1cc(-c3ccccc3F)cc3c1B2c1cccc2c1N3c1ccccc1C2(C)C.Fc1ccccc1-c1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3c1cccc3c1N2c1ccccc1S3 |
142,533,657 | FC(F)(F)c1cc(-c2ccc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)c1 |
44,754,820 | CC(C)(C)OC(=O)[C@H](N)Cc1nc(Cl)ccc1F |
67,939,957 | CCCCCCCC(CCCCCCC)C(=O)N[C@H]1CCCC[C@H]1C(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O |
57,822,764 | C[Si](C)(O)O[Si](C)(C)CCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O |
87,360,306 | CN1c2ccc(C(=O)O)cc2NC1(Nc1nc2ccc(OC(F)(F)F)cc2s1)C(NC(=O)CO)C(N)=O |
56,757,546 | CCCn1cc(C(=O)N(C)Cc2sccc2C)c(C)n1 |
155,040,602 | O=C(O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCN1C(=O)C=CC1=O |
163,993,824 | Cc1c(F)cc2[nH]c(NCCN)nc2c1C(N)=O |
167,653,884 | CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)cccc21.CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)cccc21.CC1(C)c2ccccc2-c2c(N(c3ccc4c(c3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c3ccc(-c4ccccc4)cc3-c3ccccc3)cccc21.CC1(C)c2ccccc2-c2c(N(c3ccc4c(c3)-... |
153,749,261 | NC(N)=C(CC(O)c1cccs1)[N+](=O)[O-] |
171,045,556 | c1ccc(-c2cc(-c3ccc4c(c3)-c3cccc5cccc(c35)O4)cc(-c3c4ccc5ccccc5c4cc4ccc5ccccc5c34)c2)cc1 |
68,446,279 | Cc1c(Nc2c(C#N)cncc2/C=C/c2csc(CN3CCC(N4CCCC4)CC3)n2)ccc2[nH]ccc12 |
58,767,388 | CC[C@H]1CN(c2nc(N)c(C(=O)Nc3cc(C)[nH]n3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.