CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,429,182 | CC(=O)C(=C1NCCCN1c1ccc(Cl)nc1)[N+](=O)[O-] |
143,721,305 | O=C(NCCN(CCNC(=O)c1c(O)c(=O)ccn1CCOCCO)CCNC(O)c1c(O)c(=O)ccn1CCOCCO)c1c(O)c(=O)ccn1CCOCCO |
144,736,641 | CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)C1=CCCC=C1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1cccc(NC(=O)OC(C)(C)C)c1 |
905,126 | O[C@]12CCCC[C@H]1[C@@H](c1c(Cl)cccc1Cl)NCC2 |
968,164 | COc1ccccc1NCC(=O)NN=C(C)c1ccc(Cl)cc1 |
59,811,818 | Cc1cc2c(cc1O)oc1cc(=O)c(F)cc-1[n+]2[O-] |
121,368,238 | CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)ccc5n6-c5ccccc5)ccc3n4-c3ccccc3)cc21 |
58,055,647 | O=C(NO)c1ccc2c(c1)CCC(NCCc1ccccc1)C2 |
52,501,248 | C[C@@H]1CN(c2ccc(NC(=O)CCC(=O)c3ccccc3)cc2F)C[C@H](C)O1 |
164,049,035 | CCc1nc(NCN2CCNCC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1.CNc1nc(NCN2CCNCC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1.COc1cc2c(NCN3CCNCC3)nc(-c3cnc(C)s3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCN3CCNCC3)nc(C3CCCC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCN3CCNCC3)nc(N(C)C)nc2cc1OCCCN1CCCC1.COc1cc2c(NCN3CCNCC3)nc(N)nc2cc1OCCCN1CCCC1 |
166,648,007 | CCCCCCNCC1CCCC(C(=O)N[C@@H]2CCN(C#N)C2)CC1 |
25,982,491 | Cc1cccc(NC(=O)[C@@H](C)OC(=O)CCCN2C(=O)CNC2=O)c1 |
118,257,423 | O=C1CCCC(=O)C1c1ccc(F)cc1 |
138,589,017 | CN1CCC(n2cc(C(=O)Nc3ncc4ccc(-c5cncc6[nH]ccc56)cc4n3)cn2)CC1 |
144,059,192 | CC.CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O |
168,726,459 | CC(C)c1nc2c(s1)CCN(C(C)C)C2 |
37,309,395 | COc1ccc(N[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cn1 |
156,830,567 | Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H]3COCC[C@H]3O)ccc2nc1N |
97,093,495 | CC(=O)N1CC[C@H](NCc2cc3ccccc3[nH]c2=O)[C@@H](C)C1 |
52,113,788 | COc1ccc(CC(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1 |
89,840,745 | COc1ccc(C(=O)CSC(=O)[C@@H](C)Cc2ccc(O)cc2)c(C)c1 |
169,027,060 | O=S(=O)(c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1)c1ccco1 |
146,683,586 | COC(=O)/C=C\c1cc2cc(OC)cc(O)c2c(=O)o1 |
69,741,658 | COc1ccc(-c2noc(N)c2C(=O)NCC2CCCCC2)cn1 |
135,317,564 | CC(C)(C)OCCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1(=O)=O |
71,381,778 | O=C1CN(C(=O)NS(=O)(=O)Cl)C(=O)S1 |
20,690,439 | CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](C(=O)NCc2cccc(O)c2)[C@@H](O)[C@H]1O |
143,267,938 | C=C(C)c1cc2c(s1)-c1ccsc1CC2 |
158,389,650 | CN(C)[SiH](C)N(C)C.CN(C)[SiH](N(C)C)N(C)C.CN(C)[Si](C)(C)CC[Si](C)(C)N(C)C.CN(C)[Si](C)(C)N(C)C.CN(C)[Si](C)(N(C)C)N(C)C.C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1 |
163,395,342 | CC(C)(CNC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1N)C(F)(F)F |
97,115,774 | CN(C)CCN(C)C(=O)[C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1 |
141,345,552 | Cc1nn(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ccc12 |
92,351,729 | C[C@@H](NC(=O)c1ccc(CSc2nc3cccnc3n2Cc2ccccc2)cc1)c1ccccc1 |
156,365,723 | O=C(NC(c1ccc(F)cc1)C(F)(F)CO)c1cn2nc(-c3cc(Cl)ccc3F)[nH]c(=O)c2c1C1CC1 |
168,078,151 | Cc1cccc(C)c1-c1nc2c3c(n1)C(C)(C)c1sc4ccc(C(C)(C)C)cc4c1B3c1cccc3c1N2c1ccc2c(c1O3)C(C)(C)CCC2(C)C |
143,574,149 | CCCCN(CC)c1ccc(/C=C/CC(C)(C)c2ccccc2NC)s1 |
132,170,327 | CC(C)OC(=O)[C@H](C)NP1(=O)OCOC2C(CO1)OC(n1cnc3c(N)nc(F)nc31)C2O |
169,851,035 | CC(=O)C12CCC(C(C)C)(CC1)C2 |
96,732,218 | C[C@@H]1CC(NCCCO)C[C@H](C)C1 |
57,842,277 | CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC13CC4CC(CC(C4)C1)C3)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |
97,090,793 | CC1(C)CN(C(=O)Nc2cnc(-c3ccccc3)nc2)CC[S@@+]1[O-] |
145,564,756 | [H]/N=C(\C=C/c1ncc(C(=O)Nc2cc(OCC(O)CO)ccn2)[nH]1)c1ccccc1C(F)(F)F |
12,230,223 | CSc1c2c([nH]c(=O)c1C#N)CCCC2 |
155,022,115 | COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(NC2(C)CC2)c2c(C(F)(F)F)c[nH]c2n1 |
86,748,533 | CCCCC(C1SCCS1)N(C(=O)OCc1ccccc1)C(=O)[C@@H](N)CC(C)C |
91,315,535 | Cc1c(C(=O)NN=Cc2ccc(CCl)cc2)[nH]c2ccc(Cl)cc12 |
20,811,036 | COc1ccc(S(=O)(=O)Oc2ccc(S(C)(=O)=O)cc2)cc1 |
122,468,824 | CC(C)(C)OC(=O)N1CC=C([S+]([O-])C(F)(F)F)CC1 |
23,042,747 | CC(n1cncn1)C1(C(C)(C)C)CO1 |
161,263,833 | [B]C1CCC(C(C)C)C(OP(C)(=O)OC(C)C)C1.[B]C1CCC(C(C)C)C(OP(C)(=O)OC(C)C)C1.[B]C1CCC(C(C)C)C(OP(C)(=O)OC(C)C)C1O.[B]C1CCC(C(C)C)C(OP(C)(=O)OC(C)C)C1O.[B]C1CCC(C(C)C)C1OP(C)(=O)OC(C)C.[B]C1CCC(C(C)C)C1OP(C)(=O)OC(C)C.[B]C1CCC(C(C)C)CC1OP(C)(=O)OC(C)C.[B]C1CCC(OC(C)C)CC1OP(C)(=O)OC(C)C.[B]C1CCC(OP(C)(=O)OC(C)C)C(CC(C)C)C1 |
23,607,502 | Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCCCN3CCOCC3)s2)cc1 |
143,469,985 | C=C(C)N1CCC(NC(=O)Nc2cccc(C(=O)c3cc(C(C)C)n4ncnc(N)c34)c2)CC1 |
46,053,938 | COc1cc(CN2CCCN(c3ccc(NC(=O)c4ccc(F)cc4F)cn3)CC2)cc(OC)c1 |
75,500,955 | COc1cc(C(=O)NCCOc2ncc(Cl)cc2Cl)ccc1O |
125,106,589 | CCOc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)N[C@@H](C)CC)S(C)(=O)=O)cc1 |
68,422,603 | O=C(OCc1cccc(Cl)c1)c1snnc1C1CC1 |
160,660,560 | c1ccc(-n2c3cc4c(cc3c3ccc5c(c32)N2B(c3ccccc3-c3ccccc32)c2ccccc2-5)oc2ccccc24)cc1.c1ccc(-n2c3cc4c(cc3c3ccc5c6ccccc6oc5c32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1.c1ccc(-n2c3ccc4c(c3c3ccc5c6ccccc6oc5c32)-c2ccccc2N2B4c3ccccc3-c3ccccc32)cc1 |
143,505,086 | NCSc1nnc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)s1 |
35,494,118 | CCn1cc(/C=C2\Oc3cc(OCc4ccc(Cl)c(Cl)c4)ccc3C2=O)c2ccccc21 |
158,662,453 | C[Si](C)(C)CCOCN(c1ccc2ncc(C3=CC(=O)OC3)cc2n1)c1nnc(C2CCCC2)s1.O=C1C=C(Br)CO1 |
164,070,619 | O=S(=O)(NCC1CCC(CNCC2=Cc3ccccc3CC2)CC1)c1cccc2ccccc12 |
934,754 | O=C(Nc1ccccn1)[C@H]1OCCc2ccccc21 |
22,638,613 | Cc1nc(-c2nc(-c3cc4ccccc4[nH]c3=O)cs2)cs1 |
21,463,662 | CCCCCCc1ccc(F)c(C#N)c1 |
164,626,418 | O=C(O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 |
72,757,568 | NC(=NO)c1ccc(-c2cccc(-c3cn4cc(C(N)=NO)ccc4n3)c2)cc1 |
137,928,102 | Cc1ccc(Cl)c(C(=O)Nc2c(C#N)c3nc4ccccc4nc3n2CCc2ccccc2)c1 |
170,959,913 | C=C1Cc2c([nH]c3cc(C(=O)OC)ccc23)[C@@H](c2c(F)cc(O[C@H]3CCN(CCCF)C3)cc2F)N1CC(F)(F)F.[H][H] |
155,156,851 | C=CCOCCCc1cc(-c2ccc(C3CCC(CCCCCCC)CC3)cc2CC)ccc1OCC(COC(=O)CC(=O)OCC)(COC(=O)CC(=O)OCC)COC(=O)C(=C)C |
58,814,881 | COC(=O)[C@@H]1C2C(CN1C(=O)C(NC(=O)N[C@H](CS(=O)(=O)N(C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C2(C)C |
139,516,381 | CC(C)c1cccc(NC(=O)c2cnc3cnccn3c2=O)c1 |
100,405,044 | CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 |
166,798,323 | CC1N=C(c2c#cccc2)NC(c2ccccc2)=N1 |
751,379 | CC(C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1 |
144,948,473 | CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C(N)(CCC(=O)O)C(=O)O)CC(O)(O)[C@]4(C)[C@H]3CC[C@]12C |
70,928,019 | C[C@@H](O)C/C=C/[C@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C |
156,503,243 | O=S(=O)(O)CC1CS(=O)(=O)C1 |
156,467,902 | C=C(/C=C\C=C/C)[C@]12CC3CC(C(=O)NC4CCNCC4C)(C[C@](COCC)(C3)C1)C2 |
89,273,075 | Cc1ccc(CNC(=O)c2c(F)c(F)c(OC(=O)c3ccc(C)c(N)c3)c(F)c2F)cc1 |
51,874,212 | COc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1OC |
163,963,668 | CNc1cc(C(=O)OC2CCCCC2)ccc1C(=O)Cl |
160,025,964 | CC1(C)c2cc(-c3ccccc3)c(-c3ccccc3)cc2-c2nc(-c3ccc4cc(-n5c6ccccc6c6cc7ccccc7cc65)ccc4c3)nc(-c3ccccc3)c21.N#Cc1cc(-c2nc(-c3ccccc3)c3oc4cc(-c5ccccc5)c(-c5ccccc5)cc4c3n2)ccc1-n1c2ccccc2c2cc3ccccc3cc21.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c4ccccc34)nc3c2sc2ccc(-c4ccc5ccccc5c4)cc23)cc1 |
167,660,715 | COC(=O)c1cc2cc(NC(N)=O)ccc2cc1-c1cc2c3c(c(O)ccc3c1)C(C)C(C=O)=C2.COC(=O)c1ccc2cc(-c3cc4c5c(c(O)ccc5c3)C(C)C(C=O)=C4)c(C(=O)OC)cc2c1 |
142,379,643 | CC(c1cnn(C2=C(F)CC(F)C=C2)c1)c1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnn12 |
166,530,287 | O=C(O)OCc1ccc(NCc2ccc(C(F)(F)F)nc2)nc1 |
146,556,222 | C=CC1=C(C)[C@H](CCl)CN1C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1 |
54,587,446 | C=C(C)C(=O)Nc1ccc(NC(=O)C(=C)C)c(OC(F)(F)C(F)F)c1 |
4,067,302 | CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)c3cccc(OC)c3OC)scc12 |
11,486,055 | Cc1cc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc23)ccn1 |
137,297,011 | COc1cccc(-c2nc(C(=O)N[C@H](C)C3CCCCC3)c(O)c(=O)[nH]2)n1 |
59,792,207 | O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCCc2cc(CCN3CCCC3)ccc21 |
88,493,259 | O=CCCCCCCCN[C@H](CSCCc1ccccc1)CC(=O)O |
59,993,348 | CC(c1ncc2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 |
155,009,124 | O=C(O)c1cc(O)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(O)c1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c2cc(O)ccc12 |
41,779,844 | O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Cl)o2)n1-c1cccc(Cl)c1 |
162,651,002 | CCC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O |
146,820,886 | CC(SI)SCCN1CCN(C)CC1 |
168,937,827 | C/C=C(/c1cnc(C(=O)NCC(C)(C)C(=O)O)c(O)c1)c1cc(OC)ncc1C(C)CC |
131,677,005 | CCOc1nccc(C=O)c1Cl |
136,596,136 | Cc1[nH]n(CCCC(=O)C(=O)O)c(=O)c1/N=N/c1cccc(-c2ccccc2F)c1O |
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