CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,709,564 | CCCCCC(O)(CSCC(O)(CCCCC)[N+](=O)[O-])[N+](=O)[O-] |
89,392,414 | CC(C)(CO)C(Cl)(Cl)Cl |
99,833,987 | C[C@H](NC(=O)N[C@@H]1CCc2c(Cl)cccc21)c1nnnn1C1CC1 |
54,624,680 | C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1 |
164,517,072 | COc1cc(C2CC(c3cccc(-n4cnnn4)c3)=NN2C(C)=O)cc(OC)c1OC |
166,564,999 | Cc1ccc(Oc2ncc(CN3C(=O)OC[C@@H]3C)cn2)cc1 |
17,568,318 | CCn1c(SCc2ccc(C(N)=O)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 |
130,261,067 | CCC(C)(C)C(=O)Oc1ccc(C(O)C2(C)CCCCC2)cc1 |
140,067,496 | CC(c1cc(Br)cc(Br)c1)N(C)C(=O)CC1(c2ccc3c(c2)OCO3)CCN(C(=O)O)CC1 |
89,404,019 | Cc1cc2cc(F)ccc2n1[C@H](C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1C |
155,647,501 | COc1ccc(CO[C@@H]2C(OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2[C@@H](CCCN=[N+]=[N-])OCc2ccccc2)cc1 |
158,241,815 | C#CCN(C)C(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.C#Cc1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(S(=O)(=O)NC3CCOCC3)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(S(=O)(=O)NC3COC3)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCOc2ccc(S(N)(=O)=O)cc2)nc(N)n1 |
95,093,373 | C[C@H]1CCCCN1c1cc(SCC(=O)Nc2ccc(Cl)cc2F)ncn1 |
153,585,747 | C[Si](C)(C)CCOCn1nc(N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2cc(N)cnc21 |
138,488,506 | C1=Cc2cccc3cccc(c23)C1.CCN=C=NCC |
3,726,392 | Fc1ccc(F)c(-c2nnc3ccc4c(C(F)(F)F)cc(C(F)(F)F)nc4n23)c1 |
167,535,589 | COC(=O)c1cc(C2=CCN(C(=O)OC(C)(C)C)C2)ccc1F.COC(=O)c1cc(C2CCN(C(=O)OC(C)(C)C)C2)ccc1F |
57,478,238 | CCCCCCCC/C=C\CCCCCCCC(O)CCCCCCCCCCCCCCCC |
124,500,407 | CCC[C@@H](Br)C(=O)Nc1ncc(C(C)(C)C)o1 |
130,378,212 | COC(=O)NC1CCN(c2ccc(-c3nc4cc(O[C@@H]5COC(CO)C5)[nH]c4cc3F)cc2)CC1 |
160,347,828 | CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccc5ccc2c3c54)cc1.CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cc5)ccc5ccc2c3c54)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc3ccc4c(N(c5ccc(C)cc5)c5ccc(C)cc5)ccc5ccc2c3c54)cc1 |
143,474,457 | CC.CC.COC(=O)COc1ccc(CC(C)C)cc1 |
19,801,579 | CCCC(C)(C)CCCC(C)O |
67,019,016 | Cc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1F |
92,227,151 | CCOC(=O)[C@@H](O[C@H]1O[C@@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)c1ccccc1 |
165,379,750 | CCCCCCCCCC(=O)OC1[C@H](OC(=O)CCCN(C)C)O[C@H](COC(=O)CCCN(C)C)[C@@H]1OC(=O)CCCCCCCCC |
163,884,664 | C[C@@]1(CC#N)CCN(Cc2ccc(C3=CCCCC3)c(O)c2)CC1F |
154,597,405 | CC(=O)OCCC[N+]1=C(C)C(C)(C)c2c1ccc1c2c2ccccc2n1C |
155,716,951 | C=C(CCNC=O)NC(=O)COc1cc(F)c2cn[nH]c2c1.Clc1ccc2c(c1)CCCO2 |
170,932,330 | CC(C)(C)c1ccnc(-n2c3[c-]c4c(cc3c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c(C3=N[C@]4(C)CCCC[C@@H]4O3)cc(-c3ccccn3)c2)c1.[Pt+2] |
52,096,943 | [H]/N=C1C(=C\c2cc(OC)c(OC)c(OC)c2)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1 |
158,850,130 | CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4ccc(-c5ccccn5)cc4)cc31)c1cc(C(C)(C)C)ccc1-2.CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5ccccc5)c5c6ccccc6c6ccccc6c5c4-c4ccccc4)nc3)cc21 |
95,524,891 | CC(C)[C@@H]1CN(CCC(=O)N(C)C)CCC(=O)N1Cc1ccc(F)cc1 |
164,109,277 | C=Pc1c2c(-c3cccc(-c4ccc(N(c5ccc6c(ccc7ccccc76)c5)c5ccc6sc7ccccc7c6c5)cc4)c3)cccc2n2cc3ccccc3cc12 |
158,061,032 | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC(C)C)c(I)c1 |
144,974,475 | CC(C)=CC(C)C(=O)C(C)C(C)CC(C)=C(C)C |
158,627,922 | N#C/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cnc(N=C4Nc5ccc(-c6ccc(C(F)(F)F)cc6C(F)(F)F)c6cccc4c56)c(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c3)cc2)cc1)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cnc(N=C4Nc5ccc(-c6ccc(C(F)(F)F)cc6C(F)(F)F)c6cccc4c56)c(-c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c3)cc2)cc1 |
6,979,300 | CC1=N/C(=C/c2ccc(N(C)C)cc2)C(=O)O1 |
50,970,005 | Cc1[nH]cnc1-c1c(-c2ccccc2)ncn1Cc1cccnc1-n1cncn1 |
159,900,611 | C#CC.Cc1nc2c([nH]1)CN(CCF)CC2 |
163,824,476 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c7ccccc7c7c8ccccc8cc4c7c65)c3)n2)cc1 |
156,766,894 | CCCCCCC(CC)(CC)C(=O)OCCOCCOCCO |
72,119,492 | Cn1nc2c(cc1=O)CN(CC(=O)NC(C1CC1)C1CC1)CC2 |
118,098,917 | CC1(C)c2ccc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc2-c2ccc3oc4ccccc4c3c21 |
163,425,137 | CCOC(=O)NC(C)(C)COCNC(C)CNC(C)=O |
160,459,211 | CN(C)c1ccc2c(-c3ccc(NC(=S)Nc4cc5c(O)c(c4)Cc4cc(S(=O)(=O)O)cc(c4O)Cc4cc(S(=O)(=O)O)cc(c4O)Cc4cc(S(=O)(=O)[O-])cc(c4O)C5)cc3)c3ccc(=[N+](C)C)cc-3oc2c1.O=C=O |
160,918,522 | CC(=O)CCC(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)CCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C3C)CC3[C@H]4CC=C4C[C@@H](O)CC[C@@]43C)C(C)[C@@H]21.CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCCC(=O)[C@@H](N)Cc3ccc(C(=O)c4ccccc4)cc3)[C@H]1[C@H]2C |
89,495,271 | CCC(C)[P+](=O)OC(C)(CC)CC1C[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O |
7,124,586 | COc1ccccc1N1CCN(C[C@@H](O)COc2ccc3ccccc3c2)CC1 |
100,206,335 | CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1ccccc1F |
129,385,073 | COc1ccc([C@@H](O)c2ccc([C@H](O)c3ccccc3)s2)cc1 |
124,646,638 | N#C/C(=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)C(=O)Nc1cccc(C(F)(F)F)c1 |
95,818,509 | O=C(CCOc1ccccc1)N1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 |
144,402,750 | CC.NCc1ccc(Cl)cc1CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)C(CCC(=O)N1CCOCC1)NS(=O)(=O)Cc1ccccc1 |
54,048,129 | COc1cc(CC(=O)N(CCCN(C(=O)NCC(C)C(=O)O)C(C)C)C(C)C)ccc1NC(=O)Nc1ccccc1C |
159,107,347 | CC1=NSCC1=O.[O-][s+]1ncc2ccccc21 |
58,450,720 | CCCN1CCN(c2ccc(Nc3cc(NCc4ccccc4)c(C(N)=O)cn3)cc2)CC1 |
164,042,389 | Nc1cc2c(c([NH+](N)[O-])c1N)OCC2 |
161,250,682 | Cc1ccc(C(Cc2noc(=O)o2)c2ccccc2)cc1 |
20,361,303 | ONCc1nnc2n1-c1cc(Br)ccc1C(c1ccccn1)=NC2 |
89,760,789 | CCc1cccc2c1-c1nc(C(=O)O)sc1C(COC)C(Br)O2 |
129,457,299 | COc1cccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2C(N)=O)c1OCc1ccccn1 |
160,911,848 | CN(C)CCn1c(=O)n(-c2cnc(C(=O)Nc3cnccc3N3CCNCC3)o2)c2ccccc21.COc1cc2c(cc1OC)CN(c1cnc(C(=O)Nc3cnccc3N3CCNCC3)o1)C(=O)C2.O=C(Nc1cnccc1N1CCNCC1)c1ncc(N2CCc3ccccc3C2=O)o1.O=C(Nc1cnccc1N1CCNCC1)c1ncc(N2Cc3ccncc3C2)o1.O=C(Nc1cnccc1N1CCNCC1)c1ncc(Nc2cnccn2)o1 |
88,565,884 | CC(C)(C)C(=O)NCc1ccc(F)c(Nc2nc3nc(OCC(F)F)c(C(=O)NC4CCC(C(F)(F)F)CC4)cc3[nH]2)c1F |
22,318,712 | COc1ccc(OC)c2c1CC1(C)C(O)C(C)=CCC1C2(C)C |
88,047,839 | CCCCCCC(=O)N(O)C1COC(C)(C(=O)OC)OC1 |
92,869,657 | Cc1cc2nc(C)c(=O)n(CCC(=O)N[C@H](C)Cc3ccco3)c2cc1C |
39,841,775 | CC(C)CNc1nc(N(C)C)nc(-n2cnc(SCc3ccc(Cl)cc3)n2)n1 |
7,046,289 | CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(N)=C(C#N)[C@H]2c1ccc(Cl)cc1 |
1,163,171 | NS(=O)(=O)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 |
122,648,761 | COc1ccccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OC(C)(C)C4)nc12 |
1,878,936 | CCOC(=O)C1=C(Nc2ccccc2)C=C(C)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 |
129,132,474 | CSCC[P+](c1ccccc1)(c1ccccc1)c1ccc(-c2cc(C)ccc2O)cc1 |
52,858,618 | Cc1ccc([C@@H](OC[C@H](O)Cn2nc(C)c3c(C)onc3c2=O)c2ccccc2)cc1 |
93,223,573 | Cc1ccccc1C(=O)N1CCC[C@@H](OCc2ccc(F)c(F)c2)C1 |
58,395,320 | C[C@@H]1CCN(CCc2cccc(C#N)c2)C1 |
143,427,392 | O=C(O)c1ccc2c(c1)N1CC(C(=O)N3CCC(N4CCOCC4)CC3)=Cc3ccc(Cl)cc3C1C2C1CC=CCC1 |
168,187,382 | O=C1CCC(c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(C(=O)Nc6n[nH]c7ccc(Cc8cc(F)cc(F)c8)cc67)c(NC6CCOCC6)c5)CC4)CC3)cc2)C(=O)N1 |
437,639 | CCCc1ncc(CN2C=CC=CC2C)c(N)n1 |
18,605,245 | CCCC1CCC(CCC2CCC(CC(Br)C3CCC(CCC)CC3)CC2)CC1 |
144,407,713 | C=C(F)/C=C\C=C/C.C=Cc1nc(/C=C/CC(Cl)C=C)c(CCCCC(=O)O)nc1/C=C/CN1CCN(CC)CC1.CC |
126,210,631 | CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)o2)ccc1Cl |
157,463,402 | C=C(C)C(=O)OCCC[Si](C)(O[Si](C)(C)CCCOP(=O)(O)OCC[N+](C)(C)C)O[Si](C)(C)CCCOP(=O)(O)OCC[N+](C)(C)C |
59,818,910 | COc1ccc(-c2ccc(N3CCC4(CC3)CCN(C3CCC3)CC4)nn2)cc1 |
135,351,287 | C/C(=C\c1ccccc1)C1C[C@@H]1NC1CCN(CC(N)=O)CC1 |
57,609,343 | COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2cccc(Cl)c2)ccc1-n1cnc(C)c1 |
58,683,057 | CN(C)c1ccnc(-c2ccc(F)cc2F)c1.[Ir].[NH]CCn1cccn1 |
167,315,119 | O=C(COc1cccc2ccccc12)OC1(c2ccccc2)CCNCC1 |
139,505,846 | CC1CC=CC(C(C)NC(=O)NCC(C(=O)O)c2c(Cl)cccc2Cl)C1 |
144,677,661 | C.CC.CC1(C)CCCC1.CCCCC(CC)CC(C)CC |
30,589,076 | Nc1nc(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc2sccc12 |
145,668,045 | CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O.[H][H] |
157,279,407 | CC1(c2ccc(Oc3ccc(C(=O)O)cc3F)cc2)CC1 |
46,505,807 | CCC(C)(C)C1C/C(=C\c2ccc(OC)cc2OC)C(=O)/C(=C/c2ccc(OC)cc2OC)C1 |
52,404,161 | C[C@]12CC3CC(C(=O)NCc4ccc(O)cc4)(C1)C[C@@](C)(C3)C2 |
123,162,301 | Fc1cccc(CNc2ccc(F)c(-c3cc(NC4CCCCC4)ncc3Cl)c2)c1 |
158,501,232 | CNC(CC(C)C)C(=O)NC1C(=O)CC(CC(N)=O)C(=O)NC2C(=O)CC3C(=O)NC(C(=O)NC(C(=O)NCP(=O)(O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(CCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)C1O |
167,676,709 | C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.COc1cc2c(N)nccc2cc1CNC(=O)c1nccnc1NCC1CCN(C)CC1.NN=NN=NN[N+](=O)[O-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
66,634,499 | CN1CCC1(C#N)c1cccnc1 |
159,625,301 | CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1F.CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)cc1.COC(=O)CCn1c(=O)/c(=C2\Sc3cc(Cl)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.COC(=O)CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.COC(=O)Cn1c(=O)/... |
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