CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,516,086 | c1ccc(-c2cccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6cc([Si](c7ccccc7)(c7ccccc7)c7ccccc7)ccc65)c43)c2)cc1 |
25,073,744 | COc1ccc(C2(c3noc(CNCCN4CCN(Cc5cccc(C(F)(F)F)c5)CC4)n3)CC2)cc1 |
143,232,225 | CC1CC=C(c2cccc3c2oc2ccccc23)C=C1c1ccc(/C=C/CC(NC(=O)OC(C)(C)C)C(O)O)cc1 |
97,605,092 | CSCC[C@H](C)N(C)c1ncccc1F |
11,547,980 | NC(=O)c1ccc2nc(-c3ccc(OCC4CCCN(Cc5ccc(Cl)c(Cl)c5)C4)cc3)[nH]c2c1 |
67,623,613 | CC(C)COC(=O)N1CCCC(CCCc2ccc3[nH]c(COc4ccc(Cl)cc4)nc3c2OCCC2CCCN(C(=O)OC(C)(C)C)C2)C1 |
28,133,427 | CC(C)(CO)CN[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 |
44,424,811 | CC(C)(C)c1cc(/C=C(\C(=O)O)c2ccccc2)c(O)c(C(C)(C)C)c1 |
134,467,774 | CNc1c(N[C@H](C)C2CCC2)nc(/C(N)=N/C(=O)O)nc1NN1CCCC[C@@H]1c1ccccc1 |
156,786,448 | Cn1cc(C(C(=O)Cl)C(=O)Cl)c2ccccc21 |
100,674,119 | CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccccc2)c1C |
155,113,652 | COn1c(=S)[nH]c2c(c1=O)C[C@@H](C)N(C(=O)c1ccc(Cl)c(Cl)c1)C2 |
140,537,890 | O=C(OCc1ccccc1)N1CCN[C@H](CCn2cc(C3CC3)nn2)C1 |
86,614,099 | COc1ccc2nc(N(C(=O)OC(C)(C)C)[C@H]3CCC[C@@H]3CN=[N+]=[N-])cc(C)c2c1 |
59,706,141 | CC(C)N1CC(OCON2CCCC2)C1 |
100,464,411 | Cc1ccc(SCCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)cc1 |
161,152,777 | C=CCCCC1CCC(c2ccc(-c3ccccc3)cc2)CC1 |
69,570,933 | C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)CC(O)(O)C5(O)O)[C@H]12 |
138,687,316 | BrC=CC(Br)c1cccs1 |
158,447,946 | C/C(O)=C1\CCc2ccccc2C1=O.CC(=O)/C(C)=C(/C)O.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)c4cc(-c5ccccc5)ccc4n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)c4cc(-c5ccccc5)ccc4n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)c4cc(-c5ccccc5)ccc4n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)c4cc(-c5ccccc5)ccc4n3)cc21.O=C(/C=C(\O)c1ccccc1... |
95,307,034 | O=C(CCn1cc([N+](=O)[O-])cn1)N[C@H](c1ccc(F)cc1)C1CCC1 |
58,902,540 | CC(CNCc1cc(-c2cccnc2)nn1-c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
163,652,722 | C[IH]c1cccc(-c2nc(Nc3cncc(C(F)(F)F)c3)nc(NC(C)C)n2)n1 |
41,169,273 | CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 |
134,315,518 | C/C(N)=C(\C(c1ccccc1)N(C)C)N1CCC(C)(F)CC1 |
22,989,136 | Cc1c(C(=O)c2c[nH]n(C(C)(C)C)c2=O)ccc(S(C)(=O)=O)c1C1=NOC(CCl)C1 |
144,702,240 | CC.CC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc(C#N)c(S(C)(=O)=O)c2)cc1F |
158,834,229 | CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OCCO.CCCC[SnH](CCCC)CCCC |
25,093,992 | Cc1cc(I)cc(C(=O)NC(C)(C#N)C2CC2)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl |
24,865,258 | COCCOc1ccc(-c2cncc(C#N)c2Nc2ccc3ncsc3c2)cc1OC |
59,811,741 | CCOCCCCN1C(=O)C=CC1=O |
139,919,051 | O=C(NCCCC1CCN(C(=O)c2c(Cl)cccc2Cl)CC1)C1=Cc2cnc3cccc(n23)S1 |
126,685,085 | C=N/C=C(F)\C=C(/C)n1cc(N(C)C(=O)C2CC2)c(C)n1 |
129,225,010 | c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)nc5c4sc4ccccc45)ccc32)cc1 |
145,572,685 | O=C(NCc1cnc(-c2noc(C(F)(F)F)n2)nc1)OCc1ccc(N2CCCC2)nc1 |
142,316,540 | CCOC(=O)C(=O)/C=C/c1c(-c2ccc(F)cc2F)cc(C)nc1Cl |
10,602,879 | O=C(c1ccc(OCCN2CCOCC2)cc1)c1c(-c2ccc(OCCN3CCCC3)cc2)sc2ccccc12 |
1,563,874 | Cc1cccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 |
161,440,170 | O=C1C(=O)c2cc(Br)ccc2-c2ccccc21.O=C1C(=O)c2ccccc2-c2ccccc21.[B]=NS |
146,465,555 | Cc1c(-c2cc3cc(N(C(=O)O)[C@H]4CCOC4)ncc3c(N)c2F)cnc2c1NC[C@H](F)O2 |
161,129,532 | C1=CC(n2ccc3c4c(ccc32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)NC(c2ccccc2)=C1.C1=CC(n2ccc3c4c(ccc32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)NC(c2ccncc2)=C1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4ccc5c6c(ccc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4ccc5c6c(ccc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)n2)... |
22,117,716 | CC(C)(Br)C(=O)C1(C(=O)C(C)(C)Br)C=CC2=C(C1)Sc1ccccc1S2 |
88,998,189 | [B]Cc1ccc(-c2ccc(-c3ccc(C4OCC(/C=C/C)CO4)c(F)c3)cc2)c(F)c1F |
87,862,508 | O=C1CCC/C=C\COCCCCC(=O)CCC1 |
159,863,282 | Cc1ccc(NS(=O)(=O)N2CCC(OCCCCCCN(C)C3CC3)CC2)cc1 |
59,337,475 | COC(=O)[C@@H]1Cc2cc3c(cc2CN1)O[C@@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)N3C |
17,116,562 | O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 |
90,169,473 | CN(C)/C=C/C(O)O |
68,281,472 | C[C@H](N)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O |
158,115,722 | CC1CCC(C)N1CC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O.O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCOCC2)N1.O=C(/C=C/c1ccc(F)cc1F)NC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](CCN2CCCCC2)N1 |
161,930,291 | COc1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1cnccc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(N)C(F)(F)F)cc1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cccnc2)C(C)(C)C)cc1 |
105,437,674 | Cc1ccc(C(=O)CCN)c(N)c1 |
93,143,393 | O=C(CCN(C[C@@H]1CCCO1)C(=O)c1cc(-c2ccccc2Cl)on1)NCC1CC1 |
31,526,790 | CCOC(=O)N1CCC(C(=O)Nc2cc(OCC)ccc2OCC)CC1 |
68,433,067 | Cc1ccc(CC(N)C(=O)N2C[C@H](CCCCNCCN)N(C(=O)C(N)Cc3ccc(C)c(C)c3)C[C@H]2CC(C)C)cc1C |
117,723,724 | 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)CCC2([C@H]2CN(Cc3ccc(Cl)cc3)C(=O)CO2)CC1=O |
144,329,180 | CC(C)Oc1ccc(NNNC(=O)/C=C(\NCc2ccc(Cl)cc2)NC(O)C(C)C)cc1F |
132,187,407 | N#CC1CNC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 |
69,946,256 | O=C(NC1CCC(c2ccccn2)CC1)C1(O)CNC1 |
85,827,980 | Cn1ncc(C(=O)NCCc2ccccn2)c1Cl |
168,834,721 | c1ccc(-c2nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3cccc4c3sc3ccc5c(c34)-c3ccccc3C53C4CC5CC(C4)CC3C5)n2)cc1 |
13,210,356 | O=C(COC(=O)C1CCCCC1)NCCCOc1cccc(CN2CCCCC2)c1 |
20,393,156 | CCc1cs[nH]c1=O |
99,698,840 | CC(C)c1nc(NC(=O)[C@@H](C)OC2CCCCCC2)n(C)n1 |
95,314,007 | Cc1ccc(OCCN[C@@H]2CCCN(Cc3noc(C)n3)C2)cc1 |
155,126,693 | C=CC(=O)N1CCC(n2cc(Nc3ncc(C(N)=O)c(Nc4c(C)cccc4OCC)n3)cn2)CC1 |
44,256,275 | CC(=O)Nc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1 |
156,084,626 | Cc1cc(C)cc(Nc2ncc3c(n2)CN([C@H]2CCN(C(=O)c4ccc(S(=O)(=O)NC(=O)C(C)C)cc4)[C@@H](C)C2)C3)c1 |
161,480,758 | COC(=O)c1cnc2c(ccn2C)c1.Cn1ccc2cc(C(=O)O)cnc21.O=C(O)c1cnc2c(c1)C=CC2 |
99,813,533 | Cc1nnc(-c2ccc(NC(=O)N[C@@H]3CCCCc4ccccc43)cc2)o1 |
8,011,436 | CC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ncnc3ccccc23)cc1 |
161,825,994 | C.C.C.C.C.C.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1 |
156,701,182 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N2CCN(C(=O)c3ccc(Nc4nc(C5CC5)cn5c(-c6cn[nH]c6)cnc45)c(F)c3)CC2)C(C)(C)C)cc1 |
158,190,963 | CC(C)(C)N1CC(=O)NC1=O.C[C@H]1C(=O)NC(=O)N1C(C)(C)C |
145,986,169 | CCOC(=O)NC(=S)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC(=O)[C@H]2C1(C)C |
21,429,505 | CCCCCCOCC(C)S |
96,080,897 | CCOCC(=O)N1C[C@H](c2nc(-c3cccnc3)no2)C2(CCOCC2)C1 |
68,810,310 | Cc1c(C)n(Cc2ccc(C(F)(F)F)cc2)c2cnccc12 |
57,146,373 | CC(C)Cc1ccc(CCCCCc2c[nH]c3ccccc23)cc1 |
68,898,865 | N#Cc1ccc2c(c1)OCCc1sc(C(=O)O)cc1-2 |
97,928,143 | CCCCOc1ccc(C)cc1-c1nccc(N2CC[C@@H](O)C2)n1 |
170,589,489 | [H]/N=C/c1c(N)ccc2[nH]c(=C\N=C(/C)c3ccncc3Nc3ncccc3F)/c(=C(\C)CC)c12 |
96,110,784 | CN(C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](CCO)c1ccccc1 |
158,145,738 | c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)c(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cn3)cc2)cc1.c1ccc(-c2ccc(-c3cccc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)n3)cn2)cc1 |
129,278,367 | COc1cc(S(=O)(=O)C2CC(CCC(=O)O)Oc3ccc(/C=C(\C)c4c(F)cccc4Cl)cc32)ccc1F |
124,227,805 | O=C(NCc1ccc(F)c(F)c1)c1nc(-c2ccnn2C2CCCC2)n2ccncc12 |
154,656,387 | CC.CCc1ccc(C#N)cc1.NC=O |
67,393,525 | CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2cc3c(F)cccc3s2)c1 |
71,181,792 | COC(=O)C(CCCN)(c1ccccc1)N1CCCCC1 |
17,500,086 | CS(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(C#N)c1 |
170,572,999 | N#CC1(N)CC[S+]([O-])CC1 |
88,233,096 | C=CCCCN(C)C(=O)CC(C)CCNC(=O)O |
959,218 | Cc1ccc(/C=C/C(=O)Nc2ccccc2)o1 |
92,651,740 | CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(c3ccccc3)C2=O)cc1 |
140,451,134 | CCOC(=O)c1ccc(NC(=O)C(=O)CC(C)C)cc1 |
159,141,573 | C=C(C)C1=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(-c5cccc(CC6CCCCC6)c5)ccc(C)c4C(=C)C3=C(C)[C@@]2(C)C1=C |
100,173,772 | CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O |
168,152,232 | CCCCCCN(C(=O)[C@H](C(=O)N[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](NC(C)=O)c1nc(C(=O)OCC)cs1)C(C)C |
163,269,128 | Cc1nn2c(N3CCN(CCO)CC3)cc(-c3ccccc3)nc2c1-c1cccc(CCCCCCC(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C3CCCCC3)C2)c1 |
21,959,531 | CN1CCC(c2ccc([N+](=O)[O-])cc2)CC1 |
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