CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
5,024,414 | Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc1 |
51,673,617 | COc1ccc2oc(N3CCC[C@H](C(=O)O)C3)nc2c1 |
125,722,361 | COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)cc2)c(OC)c1 |
139,633,218 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc2nc(-c3ccccc3-c3nn[nH]n3)sc2c1 |
166,964,019 | CC(CC(N)=O)OC1CC(O)C(O)C(O)C(C(N)=O)O1 |
155,064,584 | CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCN(C(=O)COC(=O)OC3(CC)C(=O)OCC(C=O)=C3/C=C3/c4nc5ccc(O)cc5c(CC)c4CN3C)CC2)cc1 |
164,819,815 | [C-]#[N+]c1c(C#N)c(-c2ccc3ccccc3c2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1-c1ccc2ccccc2c1 |
87,398,454 | C=C(C)[Si](N(C)C)(N(C)C)N(C)C |
1,019,524 | Cc1ccc(NC(=O)c2ccc(Br)cc2Br)c(C)c1 |
132,059,783 | CC1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCC1N(C)C(=O)c1ccc(C#N)cc1 |
160,299,968 | O=C(CS(=O)(=O)c1ccc(F)cc1)N(CCCCBr)OC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(CSc1ccc(F)cc1)N(CCCCBr)OC(c1ccccc1)(c1ccccc1)c1ccccc1 |
137,150,363 | COc1cc(Cn2ncc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)ccc1-c1c(F)cccc1F |
69,725,958 | C[C@]12CCCCC1=C(C1CCC1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
132,048,227 | CC(/C=C/C=C/C(=O)NC1CCC(C(=O)OF)C1)=C\C=C\C=C(/Cl)C(C)C(O)C(O)C(O)CC(O)/C=C/C=C/C(C)C |
69,222,323 | O=C(O)C1CCC(CCCn2ccnn2)CCN1 |
135,398,755 | [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1c1ccc(Oc2ccccc2)cc1 |
89,705,528 | CC1(C)OB(c2ccc(F)c(O)c2Cl)OC1(C)C |
122,551,722 | CCOc1nc(N)nc2c1ncn2C1O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F |
160,810,190 | CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cccc(-c2nc(-c3ccccc3)nc3sc4ccccc4c23)c1.c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)c3)c3c(n2)sc2ccccc23)cc1.c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)c3c(n2)sc2ccccc23)cc1 |
87,856,856 | C1=CCOC1.CN(C)C=O |
146,450,816 | CCS(=O)(=O)OC1CCn2nc(C(=O)NC3COc4ccc(Cl)cc4C3)cc2O1 |
170,283,870 | CC/C=C\C=C/C1CC(C)(C)c2cccc(N(C3=CC4c5ccccc5C=C(N(c5ccccc5)c5cccc(-c6cc7c(c8ccccc68)C=CCC7C)c5)C4(C)C=C3)c3ccccc3)c21 |
147,232,298 | CCC/C(=C\C=C\OC(C)(C)P)C(Cl)(Cl)Cl |
162,199,378 | NCC[C@@H]1CC[C@@H](CCN)O1.NCC[C@@H]1CC[C@H](CCN)O1.[C-]#[N+]C[C@@H]1CC[C@@H](CC#N)O1.[C-]#[N+]C[C@@H]1CC[C@H](CC#N)O1.[H][H] |
135,560,101 | CCN(CC)c1ccc(/C=N/NC(=O)CNc2cccc(Cl)c2C)c(O)c1 |
5,797,751 | N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1Cl)C(=O)c1ccccc1 |
70,423,805 | CCCCN1CCN2C[C@@H](c3ccccc3)c3ccccc3[C@H]2C1 |
97,187,195 | O=C(O)c1cccc(N2CCC[C@@H](c3nccn3Cc3ccccn3)C2)n1 |
18,964,422 | CCCCCCCC1CCC(C(=O)Oc2ccc(OC(F)(F)C(F)F)cc2)CC1 |
40,964,250 | CCOc1ccc(N2C[C@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2=O)cc1 |
20,699,955 | CNCCSC(C)(C)C |
89,263,406 | Cc1[nH]c(I)c(C#N)c1-c1ccc(N)cc1 |
169,917,728 | Cc1c(I)ccc2cnn(C3CC3)c12 |
2,450,752 | O=C(N[C@H]1CCCc2ccccc21)c1c(F)cccc1Cl |
160,293,246 | C#C.C=CC(=C)OCCNC(=O)OCC(CC)(COC(=O)NCCOC(=O)C=C)C(=O)O.[H][H] |
146,628,801 | CNCCN(C)C(=O)OC1C(c2nc(C)nn2-c2cc(Cl)ccc2Cl)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(Cl)c(F)c2)nn1 |
158,258,521 | N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1C1CC1c1ccc(Cl)cc1 |
154,199,409 | Cc1cc(C)c(Nc2nc3cc(C)ccc3s2)c(O)c1 |
160,766,334 | CC.FC(F)(F)c1cnc(Cl)cc1I |
143,551,638 | C=C/C=C(\C=C)CC(CC)CN |
26,793,110 | Clc1c(Cl)c(Cl)c(N2CCCCC2)c(Cl)c1Cl |
156,020,292 | CC(C)=CCC/C(C)=C\CCC(C)=CCNCCCN |
2,981,149 | Cc1ccc(NC(=O)CC2SC3=NCCCN3C2=O)c(C)c1 |
88,989,870 | Cc1ccc(-c2cc(C(=O)NCc3ccc(Cl)nc3)cc(C3=NOC(c4ccccn4)C3)c2)nc1 |
67,765,123 | O=C1N=CC=C1C1CC=CCC1 |
125,670,696 | O=C(c1ccc(F)cc1)[C@@H](CCCl)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O |
126,283,334 | Cc1ccc(-n2c(C)cc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)c2C)cc1 |
146,613,272 | CC(C)(O)c1ncc(C(N)=O)s1 |
134,574,315 | c1ccc(-n2c(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3cc3ccc5cccc6ccc4c3c56)nc3ccccc32)cc1 |
160,337,629 | c1ccc(-n2c3cc4oc5ccccc5c4cc3c3cc4c(cc32)c2nc3ccccc3n2c2cccnc42)cc1.c1ccc(-n2c3cc4oc5ccccc5c4cc3c3cc4c5ccccc5n5c6ccccc6nc5c4cc32)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3cc4c(cc32)c2nc3ccccc3n2c2cccnc42)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3cc4c5ccccc5n5c6ccccc6nc5c4cc32)cc1.c1ccc(-n2c3cc4sc5ccccc5c4cc3c3cc4c5cccnc5n5c6ccccc6nc5c4... |
164,095,932 | CC1(COCc2ccccc2)COC(c2ccccc2Cl)=N1 |
158,328,110 | CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2ccc(/N=C/NO)cc2)cc1 |
67,639,207 | Cc1ccccc1.Cc1ccccc1.S |
123,470,743 | CO[C@@]12CCC(N[C@@H](CO)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5 |
159,182,914 | CCC(CO)OC(COC(=O)CCCC(=O)NC(C)C(=O)OCCCCC(=O)[C@]1(O)C2N(C)c3cc(C)c([C@@]4(C)CCC5CN(CCc6c4[nH]c4ccccc64)CC(O)(CC)C5)cc3C23CCN2CC=C[C@](CC)(C23)[C@H]1O)OC.O=C=O |
70,191,366 | C=CN(CCC(CN)C[Si](OC)(OC)OC)Cc1ccccc1 |
39,997,479 | NC(=O)COc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1 |
22,219,005 | CC(C)(C)c1cc(C(c2ccccc2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 |
156,254,724 | C=C/C=C\c1c(CC(CCC)NC(=O)c2cnc(N3CCN(CC(F)(F)F)CC3)o2)c[nH]c1C |
17,996,769 | CCC(F)C(=O)OOC(=O)C(F)CC |
69,364,651 | CC(C)(C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C(C(N)=O)C1 |
68,141,306 | CN1CCC2N=C(c3ccc(N)cc3)c3ccccc3C2C1 |
139,821,634 | C=C(C)C(=O)OCCCCCCCCP(=O)(O)CCCCCCCCOC(=O)C(=C)C |
87,569,036 | C#Cc1ccsc1-c1c(C)c(C(=O)OCC)nn1-c1ccc(Cl)cc1Cl.C1CC2CC2C1 |
124,880,029 | O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)N1CC[C@@]2(O)CCCC[C@H]2C1 |
146,246,530 | CN(CC(F)OF)c1cnc2[nH]cc(-c3ccn(Cc4cccc(Cl)c4F)c(=O)c3)c2c1 |
69,626,422 | CN(c1cccc(NC(=O)c2ccncc2)c1)C1CCNCC1 |
140,564,274 | Cc1cc(N)cc(C(=O)n2cnc(Nc3cccc(OCC(=O)OC(C)(C)C)c3)n2)c1 |
125,783,376 | COCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 |
118,407,340 | C[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C3CC3)cn2)C[C@H](C)O1 |
71,116,939 | Cn1c(=O)n(CC(C)(C)C)c2ccc(C3CCC(C)(C)C(NC(=O)c4ccccc4-n4cnnn4)C3)nc21 |
169,952,712 | c1ccc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4sc5ccc6oc7c8ccccc8ccc7c6c5c34)cc2)cc1 |
2,473,807 | Cc1c(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cccc1[N+](=O)[O-] |
118,567,465 | CC(=O)c1cncc(Cc2ccc(C)cc2C(F)(F)F)c1 |
154,615,673 | [C-]#[N+]c1cc(C)c2oc3c(-c4cccc[n+]4C)c(C)ccc3c2c1C |
46,359,357 | COc1cccc(CNc2ncnc3onc(-c4cccc(Cl)c4)c23)c1 |
21,188,728 | Cc1ccc2nc(COc3ccc(Cl)cc3)n(CCCC3CCCCN3C(=O)OC(C)(C)C)c2c1C |
2,483,990 | CCCNS(=O)(=O)c1cc(C)ccc1C |
25,469,602 | CNC(=O)c1ccccc1NS(=O)(=O)c1cccc(OC(F)(F)F)c1 |
646,257 | CCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCC(C)CC3)nc1n2C |
21,223,468 | NC1=CCCc2ccccc2N1 |
129,141,621 | C[C@@H](N)Cc1cc(O)c(O)cc1F |
7,194,732 | CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1 |
100,508,560 | Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c1C |
134,546,337 | C=CCC(C)(OC)[C@H]1COC(C)(C)O1 |
144,839,886 | CCNC(=O)[C@@H]1CCN(c2ccc3ccsc3c2)C1 |
142,340,898 | C=C(/C=C(/C1CN(C(=O)c2ccc3nc(N)sc3c2)CCC1C)n1ncnc1CC)C(F)F.CC |
71,347,318 | CCC1(CC)O[C@@H](c2ccccc2)[C@H](c2ccccc2)O1 |
125,843,364 | C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O |
158,268,380 | CNC(=O)Oc1ccc2c(c1)CC1=C2C[C@@H](C(C)(C)C)n2cc(C(=O)O)c(=O)cc21 |
47,026,244 | CN(CC(=O)NCc1nnc2n1CCCCC2)C(=O)c1cccs1 |
167,166,220 | COCCNc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1P(C)(C)=O |
88,542,150 | C1=Nc2ccccc2[C+]2C1=Nc1ccccc12 |
146,929,326 | C=CCON1C(=O)N2CC1C1CCCCCCCCC1[C@H]2C(=O)OC |
5,603,657 | CCOc1ccc(/C=N\NC(=O)C(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 |
170,592,221 | CCCCC1Nc2cc(NSC)ccc2N1Cc1cn(-c2ccccc2SNc2noc(C)c2C)c2ccccc12 |
44,277,358 | O=C(Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O)NCc1ccccc1C(F)(F)F |
162,767,590 | Clc1c(-c2ccccc2)nnn1Cc1ccccn1 |
68,198,225 | COC1OC(OC)C(OC)C(OC)C1O |
18,694,232 | CC(=O)N1CCc2cc(-c3ccc(C(=O)O)cc3C)ccc21 |
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