smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(CC1=C(Cl)C=NN1N)=CC | CC=C(Cc1c(Cl)cnn1N)OC | false | CCC(CC)CC1C(C)CCC1C | c1cn[nH]c1 | 201.657 | 51.8574 | 1.343 | 4 | 1 | 25 | 53.07 |
CC1(C=C)C(O)C(=C)NC(=S)N1O | C=CC1(C)C(O)C(=C)NC(=S)N1O | false | CCC1(C)C(C)C(C)CC(C)C1C | C=C1CCNC(=S)N1 | 200.263 | 53.108 | 0.385 | 3 | 3 | 25 | 55.73 |
CC(C)(C)S(=O)(=O)C(O)COC=C | C=COCC(O)S(=O)(=O)C(C)(C)C | false | CCCCC(C)C(C)(C)C(C)(C)C | 208.279 | 50.8286 | 0.6782 | 4 | 1 | 29 | 63.6 | |
CN=CN1C=NC(C)CN(C)C1=S | CN=CN1C=NC(C)CN(C)C1=S | true | CCCC1CCC(C)CC(C)C1C | S=C1NC=NCCN1 | 198.295 | 59.437 | 0.5936 | 3 | 0 | 27 | 31.2 |
NS(=O)(=O)C1CC(O)C(=C)CC1O | C=C1CC(O)C(S(N)(=O)=O)CC1O | false | CC1CC(C)C(C(C)(C)C)CC1C | C=C1CCCCC1 | 207.251 | 47.2828 | -1.2847 | 4 | 3 | 26 | 100.62 |
CCC1=CSC(=N1)C(=C)C#CCO | C=C(C#CCO)c1nc(CC)cs1 | false | CCCCC(C)C1CCC(CC)C1 | c1cscn1 | 193.271 | 55.3878 | 1.7144 | 3 | 1 | 24 | 33.12 |
CC1NN=CS(=O)(=O)COC=C1C | CC1=COCS(=O)(=O)C=NNC1C | false | CC1CCCC(C)(C)CCCC1C | O=S1(=O)C=NNCC=COC1 | 204.251 | 49.7185 | 0.2141 | 5 | 1 | 25 | 67.76 |
OC1CC2=NN3CCC3=C2S1(=O)=O | O=S1(=O)c2c(nn3c2CC3)CC1O | false | CC1CC2CC3CCC3C2C1(C)C | O=S1(=O)CCc2nn3c(c21)CC3 | 200.219 | 42.8276 | -0.9126 | 5 | 1 | 21 | 72.19 |
CC1=NSC(=N1)C1CNN=C1C=O | Cc1nsc(C2CNN=C2C=O)n1 | false | CCC1CCCC1C1CCC(C)C1 | C1=NNCC1c1ncns1 | 196.235 | 48.8887 | 0.08822 | 6 | 1 | 21 | 67.24 |
O=S1(=O)C2CC3C4CCC(C4)(O2)C13 | O=S1(=O)C2CC3C4CCC(C4)(O2)C31 | false | CC1(C)C2CC3C4CCC(C4)(C2)C31 | O=S1(=O)C2CC3C4CCC(C4)(O2)C31 | 200.259 | 45.7598 | 0.6985 | 3 | 0 | 25 | 43.37 |
COC1=CC(C=CC)=C(Cl)C(=O)O1 | CC=Cc1cc(OC)oc(=O)c1Cl | false | CCCC1CC(CC)CC(C)C1C | O=c1cccco1 | 200.621 | 51.248 | 2.3349 | 3 | 0 | 22 | 39.44 |
CC1C2C1N(C)S(=O)(=O)C2C1CC1 | CC1C2C1N(C)S(=O)(=O)C2C1CC1 | true | CC1C2C1C(C1CC1)C(C)(C)C2C | O=S1(=O)NC2CC2C1C1CC1 | 201.291 | 49.6368 | 0.6747 | 2 | 0 | 28 | 37.38 |
CN=C1NSC(=N1)C1=C(O)C=CN1 | CN=c1nc(-c2[nH]ccc2O)s[nH]1 | false | CCC1CCC(C2CCCC2C)C1 | N=c1nc(-c2ccc[nH]2)s[nH]1 | 196.235 | 49.4032 | 0.7024 | 4 | 3 | 21 | 77.06 |
CC1=C(CC#CCO)NC(N)=C1Cl | Cc1c(CC#CCO)[nH]c(N)c1Cl | false | CCCCCC1CC(C)C(C)C1C | c1cc[nH]c1 | 198.653 | 53.5179 | 1.09692 | 2 | 3 | 24 | 62.04 |
C1C=CC2=CN=C(S2)C2NC2C#C1 | C1#CC2NC2c2ncc(s2)C=CC1 | false | C1CCC2CCC(C2)C2CC2CC1 | C1#CC2NC2c2ncc(s2)C=CC1 | 188.255 | 53.2057 | 1.5763 | 3 | 1 | 21 | 34.83 |
CC1C2OC3CS(=O)(=O)C2C(O)C13 | CC1C2OC3CS(=O)(=O)C2C(O)C31 | false | CC1C2CC3CC(C)(C)C2C(C)C31 | O=S1(=O)CC2OC3CC2CC31 | 204.247 | 44.8966 | -0.8224 | 4 | 1 | 25 | 63.6 |
CCC1(N=CN)C(C)CCS1(=O)=O | CCC1(N=CN)C(C)CCS1(=O)=O | true | CCCC1(CC)C(C)CCC1(C)C | O=S1(=O)CCCC1 | 204.295 | 53.2692 | 0.5343 | 3 | 1 | 29 | 72.52 |
CC(C#C)S(=O)(=O)C1CS(=O)(=O)O1 | C#CC(C)S(=O)(=O)C1CS(=O)(=O)O1 | false | CCC(C)C(C)(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 224.259 | 45.8746 | -0.891 | 5 | 0 | 21 | 77.51 |
C1C2ON=CC11OC2C2=NSN=C12 | C1=NOC2CC13OC2c1nsnc13 | false | C1CC2C3CC4(CCCC3C4)C2C1 | C1=NOC2CC13OC2c1nsnc13 | 195.203 | 43.395 | 0.593 | 6 | 0 | 18 | 56.6 |
CCC1=NN=C(S1)C(C)=CC=NN | CCc1nnc(C(C)=CC=NN)s1 | false | CCCCC(C)C1CCC(CC)C1 | c1nncs1 | 196.279 | 55.6174 | 1.4483 | 5 | 1 | 25 | 64.16 |
CC(C#N)=C(C)C1=C(O)C=C(O)S1 | CC(C#N)=C(C)c1sc(O)cc1O | false | CCC(C)C(C)C1CC(C)CC1C | c1ccsc1 | 195.243 | 51.5296 | 2.47628 | 4 | 2 | 22 | 64.25 |
OC1C2NCC2C2CS(=O)(=O)C1O2 | O=S1(=O)CC2OC1C(O)C1NCC21 | false | CC1C2CCC2C2CC1C(C)(C)C2 | O=S1(=O)CC2OC1CC1NCC12 | 205.235 | 43.7353 | -1.9114 | 5 | 2 | 24 | 75.63 |
CNC=NC1=C(C)SC(N1)=NOC | CNC=Nc1[nH]c(=NOC)sc1C | false | CCCCC1CC(CCC)CC1C | N=c1[nH]ccs1 | 200.267 | 53.1904 | 0.72592 | 4 | 2 | 25 | 61.77 |
CCN1C=NC2=C1SC=C2C=NN | CCn1cnc2c(C=NN)csc21 | false | CCCC1CCC2C(CC)CCC12 | c1nc2ccsc2[nH]1 | 194.263 | 55.0654 | 1.4103 | 5 | 1 | 23 | 56.2 |
CC(O)CCCNC1=NC(C)=NS1 | Cc1nsc(NCCCC(C)O)n1 | false | CC(C)CCCCC1CCC(C)C1 | c1ncsn1 | 201.295 | 54.0505 | 1.41942 | 5 | 2 | 28 | 58.04 |
CNCC1=CC(N)=C2OCC2=C1Cl | CNCc1cc(N)c2c(c1Cl)CO2 | false | CCCC1CC(C)C2CCC2C1C | c1ccc2c(c1)CO2 | 198.653 | 52.9601 | 1.534 | 3 | 2 | 24 | 47.28 |
CN1N=CC(C)(C)ON(C=C)C1=S | C=CN1OC(C)(C)C=NN(C)C1=S | false | CCC1CC(C)(C)CCC(C)C1C | S=C1NN=CCON1 | 199.279 | 56.053 | 1.3582 | 3 | 0 | 26 | 28.07 |
COC1=C(C2CO2)N(C)SC1=NO | COc1c(C2CO2)n(C)sc1=NO | false | CCC1CC(C)C(C2CC2)C1CC | N=c1cc(C2CO2)[nH]s1 | 202.235 | 45.8845 | 0.4564 | 6 | 1 | 23 | 59.28 |
CNC1C2CC(O)C2C(O)S1(=O)=O | CNC1C2CC(O)C2C(O)S1(=O)=O | true | CCC1C2CC(C)C2C(C)C1(C)C | O=S1(=O)CC2CCC2C1 | 207.251 | 45.3781 | -1.7243 | 5 | 3 | 26 | 86.63 |
NC1C2OC1C(=NO)C1=C2N=CS1 | NC1C2OC1c1ncsc1C2=NO | false | CCC1C2CC(C2C)C2CCCC12 | N=C1c2scnc2C2CC1O2 | 197.219 | 46.0269 | 0.1022 | 6 | 2 | 20 | 80.73 |
ON1C2C=NOC(CC2=C)S1(=O)=O | C=C1CC2ON=CC1N(O)S2(=O)=O | false | CC1CC2CCCC1C(C)C2(C)C | C=C1CC2ON=CC1NS2(=O)=O | 204.207 | 43.4553 | -0.322 | 5 | 1 | 21 | 79.2 |
CCN1N=C(CC(C)=CC)SC1=N | CC=C(C)Cc1nn(CC)c(=N)s1 | false | CCC(C)CC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 197.307 | 54.7677 | 1.95267 | 4 | 1 | 28 | 41.67 |
NC1CCC1N1OCCCS1(=O)=O | NC1CCC1N1OCCCS1(=O)=O | true | CC1CCC1C1CCCCC1(C)C | O=S1(=O)CCCON1C1CCC1 | 206.267 | 47.1922 | -0.5568 | 4 | 1 | 27 | 72.63 |
CCN1C2CC3CC(NS3(=O)=O)C12 | CCN1C2CC3CC(NS3(=O)=O)C21 | false | CCC1C2CC3CC(CC3(C)C)C12 | O=S1(=O)NC2CC1CC1NC12 | 202.279 | 48.8215 | -0.4769 | 3 | 1 | 27 | 49.18 |
CNCC12CC1NS(=O)(=O)C=CC2 | CNCC12CC=CS(=O)(=O)NC1C2 | false | CCCC12CCCC(C)(C)CC1C2 | O=S1(=O)C=CCC2CC2N1 | 202.279 | 50.5772 | -0.1987 | 3 | 2 | 27 | 58.2 |
CC#CS(=O)(=O)C(O)C1=COC=N1 | CC#CS(=O)(=O)C(O)c1cocn1 | false | CCCC(C)(C)C(C)C1CCCC1 | c1cocn1 | 201.203 | 43.8326 | 0.0611 | 5 | 1 | 20 | 80.4 |
NC(CC1=CSN=N1)C1CON=C1 | NC(Cc1csnn1)C1C=NOC1 | false | CC(CC1CCCC1)C1CCCC1 | C1=NOCC1CCc1csnn1 | 198.251 | 49.5224 | 0.0401 | 6 | 1 | 23 | 73.39 |
CC1(CCN1)C1=C2N=CNC2=CS1 | CC1(c2scc3[nH]cnc23)CCN1 | false | CC1(C2CCC3CCCC32)CCC1 | c1nc2c(C3CCN3)scc2[nH]1 | 193.275 | 53.9424 | 1.8329 | 3 | 2 | 24 | 40.71 |
CC(C)(C=CNC(=S)N1CC1)C#N | CC(C)(C#N)C=CNC(=S)N1CC1 | false | CCC(C)(C)CCCC(C)C1CC1 | C1CN1 | 195.291 | 55.8407 | 1.23998 | 2 | 1 | 26 | 38.83 |
CNC1C(C#N)C1C1=CC(O)=CS1 | CNC1C(C#N)C1c1cc(O)cs1 | false | CCC1C(CC)C1C1CCC(C)C1 | c1csc(C2CC2)c1 | 194.259 | 50.6755 | 1.27868 | 4 | 2 | 23 | 56.05 |
CC1(C#C)C(O)C(O)C1NC(N)=S | C#CC1(C)C(O)C(O)C1NC(N)=S | false | CCC1(C)C(C)C(C)C1CC(C)C | C1CCC1 | 200.263 | 52.6627 | -1.4369 | 3 | 4 | 25 | 78.51 |
CN1CC2(C)CC1C1CN1C(=S)N2 | CN1CC2(C)CC1C1CN1C(=S)N2 | true | CC1CC2(C)CC(C)C(C2)C2CC12 | S=C1NC2CNC(C2)C2CN12 | 197.307 | 55.6677 | 0.0215 | 2 | 1 | 28 | 18.28 |
CN1C(CC(O)=O)C(=C)N(N)C1=S | C=C1C(CC(=O)O)N(C)C(=S)N1N | false | CC(C)CC1C(C)C(C)C(C)C1C | C=C1CNC(=S)N1 | 201.251 | 51.5682 | -0.2506 | 3 | 2 | 24 | 69.8 |
CN1C2=CC=NN2C2=C1SC(N)=C2 | Cn1c2sc(N)cc2n2nccc12 | false | CC1CC2C(C)C3CCCC3C2C1 | c1cc2[nH]c3sccc3n2n1 | 192.247 | 53.9584 | 1.4697 | 5 | 1 | 21 | 48.25 |
CN1N=CC(Cl)=C2C3CC3(C)N=C12 | CN1N=CC(Cl)=C2C1=NC1(C)CC21 | false | CC1CCC(C)C2C1CC1(C)CC21 | C1=NNC2=NC3CC3C2=C1 | 195.653 | 53.081 | 1.6012 | 3 | 0 | 23 | 27.96 |
CC1=NN2CC2C2=C1CCS2(=O)=O | CC1=NN2CC2C2=C1CCS2(=O)=O | true | CC1CC2CC2C2C1CCC2(C)C | O=S1(=O)CCC2=C1C1CN1N=C2 | 198.247 | 49.0328 | 0.1327 | 4 | 0 | 23 | 49.51 |
CN(C1COC1)C(=S)NC=CC#N | CN(C(=S)NC=CC#N)C1COC1 | false | CCCCCC(C)C(C)C1CCC1 | C1COC1 | 197.263 | 52.8567 | 0.22878 | 3 | 1 | 24 | 48.29 |
COC(C)=CC(=C)C(=O)S(N)(=O)=O | C=C(C=C(C)OC)C(=O)S(N)(=O)=O | false | CCC(C)CC(C)C(C)C(C)(C)C | 205.235 | 48.0202 | -0.0921 | 4 | 1 | 24 | 86.46 | |
CCN1C(=S)N2OCC=C2S1(=O)=O | CCN1C(=S)N2OCC=C2S1(=O)=O | true | CCC1C(C)C2CCCC2C1(C)C | O=S1(=O)NC(=S)N2OCC=C21 | 220.275 | 49.7718 | 0.0252 | 4 | 0 | 21 | 49.85 |
CC1=C(C)C2CC2CS(=O)(=O)NC1 | CC1=C(C)C2CC2CS(=O)(=O)NC1 | true | CC1CCC(C)(C)CC2CC2C1C | O=S1(=O)CC2CC2C=CCN1 | 201.291 | 51.7605 | 0.8919 | 2 | 1 | 28 | 46.17 |
O=S(=O)(CC#N)C12CC1CNCC2 | N#CCS(=O)(=O)C12CCNCC1C2 | false | CCCC(C)(C)C12CCCCC1C2 | C1CC2CC2CN1 | 200.263 | 47.7245 | -0.32322 | 4 | 1 | 25 | 69.96 |
CC(N1N=CCC1C)C1=CC=NS1 | CC1CC=NN1C(C)c1ccns1 | false | CC1CCCC1C(C)C1CCCC1 | C1=NN(Cc2ccns2)CC1 | 195.291 | 54.939 | 2.2841 | 4 | 0 | 26 | 28.49 |
CC1C(N)C1C1NC1C1=CC=CS1 | CC1C(N)C1C1NC1c1cccs1 | false | CC1C(C)C1C1CC1C1CCCC1 | c1csc(C2NC2C2CC2)c1 | 194.303 | 54.6131 | 1.3542 | 3 | 2 | 27 | 47.96 |
C=C1C=CC2CC1NC(=S)N1CC21 | C=C1C=CC2CC1NC(=S)N1CC21 | true | CC1CCC2CC1CC(C)C1CC21 | C=C1C=CC2CC1NC(=S)N1CC21 | 192.287 | 56.4027 | 1.0596 | 1 | 1 | 25 | 15.04 |
OC(CC=O)(C=C)C1=CNSC1=O | C=CC(O)(CC=O)c1c[nH]sc1=O | false | CCCC(C)(CC)C1CCCC1C | O=c1cc[nH]s1 | 199.231 | 49.7145 | 0.399 | 4 | 2 | 22 | 70.16 |
CONC(=S)NC1=CCC(C=O)=C1 | CONC(=S)NC1=CCC(C=O)=C1 | true | CCCC(C)CC1CCC(CC)C1 | C1=CCC=C1 | 198.247 | 52.7254 | 0.4248 | 3 | 2 | 23 | 50.36 |
CC1=C(SN=C1C=CC=C)C1CN1 | C=CC=Cc1nsc(C2CN2)c1C | false | CCCCC1CCC(C2CC2)C1C | c1cc(C2CN2)sn1 | 192.287 | 56.8257 | 2.29502 | 3 | 1 | 25 | 34.83 |
CC1NS(=O)(=O)N2C(C=O)C12C=C | C=CC12C(C)NS(=O)(=O)N1C2C=O | false | CCC1C2C(C)(C)CC(C)C12CC | O=S1(=O)NCC2CN21 | 202.235 | 46.1365 | -0.9692 | 3 | 1 | 23 | 66.25 |
CC12OC3CN4CC1C4C3S2(=O)=O | CC12OC3CN4CC1C4C3S2(=O)=O | true | CC1(C)C2C3CC4CC(C42)C1(C)C3 | O=S1(=O)C2OC3CN4CC2C4C31 | 201.247 | 44.8368 | -0.7876 | 4 | 0 | 24 | 46.61 |
C=C1C(=O)C(NC=O)C2=C1N=CS2 | C=C1C(=O)C(NC=O)c2scnc21 | false | CCCC1C(C)C(C)C2CCCC12 | C=C1C(=O)Cc2scnc21 | 194.215 | 48.0957 | 0.5261 | 4 | 1 | 19 | 59.06 |
CN=C(N)C1(C)NC(CO)S1(=O)=O | CN=C(N)C1(C)NC(CO)S1(=O)=O | true | CCC1CC(C)(C(C)CC)C1(C)C | O=S1(=O)CNC1 | 207.255 | 48.8807 | -1.974 | 5 | 3 | 26 | 104.78 |
CCOC=CC(C)N1SC=NC1=N | CCOC=CC(C)n1scnc1=N | false | CCCCCC(C)C1CCCC1C | N=c1ncs[nH]1 | 199.279 | 51.4357 | 1.53527 | 5 | 1 | 26 | 50.9 |
CNCC1=CC=NC(C(C)=C)=C1Cl | C=C(C)c1nccc(CNC)c1Cl | false | CCCC1CCCC(C(C)C)C1C | c1ccncc1 | 196.681 | 56.7187 | 2.4875 | 2 | 1 | 26 | 24.92 |
C=C1OC=C2C=CS(=O)(=O)NC2=N1 | C=C1N=C2NS(=O)(=O)C=CC2=CO1 | false | CC1CCC2CCC(C)(C)CC2C1 | C=C1N=C2NS(=O)(=O)C=CC2=CO1 | 198.203 | 46.9385 | 0.2169 | 4 | 1 | 19 | 67.76 |
CCNNS(=O)(=O)CC(CC)CC | CCNNS(=O)(=O)CC(CC)CC | true | CCCCC(C)(C)CC(CC)CC | 208.327 | 54.6712 | 0.8665 | 3 | 2 | 33 | 58.2 | |
CN(N=C)C(CCO)S(=O)(=O)C#C | C#CS(=O)(=O)C(CCO)N(C)N=C | false | CCCC(C(C)CC)C(C)(C)CC | 204.251 | 50.5556 | -0.7522 | 5 | 1 | 25 | 69.97 | |
COS(=O)(=O)C1(CCN=C1N)C#C | C#CC1(S(=O)(=O)OC)CCN=C1N | false | CCC(C)(C)C1(CC)CCCC1C | C1=NCCC1 | 202.235 | 48.5992 | -0.9045 | 5 | 1 | 23 | 81.75 |
CC1=C(C2NC2C=C)C(C=C)=CS1 | C=Cc1csc(C)c1C1NC1C=C | false | CCC1CC1C1C(C)CCC1CC | c1cc(C2CN2)cs1 | 191.299 | 59.0087 | 2.89842 | 2 | 1 | 26 | 21.94 |
N=C1NCC(C1=O)S(=O)(=O)CC#C | C#CCS(=O)(=O)C1CNC(=N)C1=O | false | CCCC(C)(C)C1CCC(C)C1C | N=C1NCCC1=O | 200.219 | 47.1442 | -1.44743 | 4 | 2 | 21 | 87.09 |
CC1C=CC2C(C)(C)N1CS2(=O)=O | CC1C=CC2C(C)(C)N1CS2(=O)=O | true | CC1CCC2C(C)(C)CC1C2(C)C | O=S1(=O)CN2CC=CC1C2 | 201.291 | 52.0948 | 0.7798 | 3 | 0 | 28 | 37.38 |
O=C1CN=C(NC2=C1C=CS2)C#C | C#CC1=NCC(=O)c2ccsc2N1 | false | CCC1CCC(C)C2CCCC2C1 | O=C1CN=CNc2sccc21 | 190.227 | 53.4072 | 1.388 | 4 | 1 | 19 | 41.46 |
CC=CC1(CS(=O)(=O)C(N)=O)CO1 | CC=CC1(CS(=O)(=O)C(N)=O)CO1 | true | CCCC1(CC(C)(C)C(C)C)CC1 | C1CO1 | 205.235 | 46.8672 | -0.175 | 4 | 1 | 24 | 89.76 |
CN(C)CC(=O)N(N)CS(O)(=O)=O | CN(C)CC(=O)N(N)CS(=O)(=O)O | false | CC(C)CC(C)C(C)CC(C)(C)C | 211.243 | 46.003 | -1.9044 | 5 | 2 | 26 | 103.94 | |
CNC1=C(O)C=C(CO)C(Cl)=C1O | CNc1c(O)cc(CO)c(Cl)c1O | false | CCC1CC(C)C(CC)C(C)C1C | c1ccccc1 | 203.625 | 50.2511 | 1.2852 | 4 | 4 | 23 | 72.72 |
CC(C)NC=C1C(N)COS1(=O)=O | CC(C)NC=C1C(N)COS1(=O)=O | true | CC(C)CCC1C(C)CCC1(C)C | C=C1CCOS1(=O)=O | 206.267 | 49.2019 | -0.4869 | 5 | 2 | 27 | 81.42 |
NC1CC=C2OCS(=O)(=O)OC2C1 | NC1CC=C2OCS(=O)(=O)OC2C1 | true | CC1CCC2CCC(C)(C)CC2C1 | O=S1(=O)COC2=CCCCC2O1 | 205.235 | 45.0372 | -0.3059 | 5 | 1 | 24 | 78.62 |
O=C1OC=NN=C2C=C(SN12)C#C | C#CC1=CC2=NN=COC(=O)N2S1 | false | CCC1CC2CCCCC(C)C2C1 | O=C1OC=NN=C2C=CSN12 | 193.187 | 48.754 | 0.9593 | 5 | 0 | 16 | 54.26 |
C1CC1C=CC=COC1=NSN=C1 | C(C=CC1CC1)=COc1cnsn1 | false | C(CCC1CCCC1)CCC1CC1 | C(C=CC1CC1)=COc1cnsn1 | 194.259 | 51.541 | 2.3968 | 4 | 0 | 23 | 35.01 |
NC(=S)N1C=C2CC=CC2(N)C1=O | NC(=S)N1C=C2CC=CC2(N)C1=O | true | CC(C)C1CC2CCCC2(C)C1C | O=C1NC=C2CC=CC12 | 195.247 | 52.3898 | -0.3865 | 3 | 2 | 22 | 72.35 |
CNC12CC1C1C3NS(=O)(=O)C2C13 | CNC12CC1C1C3NS(=O)(=O)C2C31 | false | CCC12CC1C1C3CC(C)(C)C2C31 | O=S1(=O)NC2C3C4CC4C1C23 | 200.263 | 46.5092 | -1.1057 | 3 | 2 | 25 | 58.2 |
NC(CO)C=CC(N)C1=CN=NS1 | NC(C=CC(N)c1cnns1)CO | false | CCC(C)CCC(C)C1CCCC1 | c1csnn1 | 200.267 | 51.0386 | -0.5863 | 6 | 3 | 25 | 98.05 |
O=S1(=O)NOCC2ON=CNC2=C1 | O=S1(=O)C=C2NC=NOC2CON1 | false | CC1(C)CCCC2CCCCC2C1 | O=S1(=O)C=C2NC=NOC2CON1 | 205.195 | 42.5912 | -1.3759 | 6 | 2 | 20 | 89.02 |
OCC1=C2CNS(=O)(=O)CC2=NN1 | O=S1(=O)Cc2n[nH]c(CO)c2CN1 | false | CCC1CCC2CC(C)(C)CCC12 | O=S1(=O)Cc2n[nH]cc2CN1 | 203.223 | 43.974 | -1.165 | 4 | 3 | 22 | 95.08 |
NC12CC3OC1C1=C(C23)C(Cl)=CO1 | NC12CC3OC1c1occ(Cl)c1C32 | false | CC1CCC2C1C1C3CC2C1(C)C3 | c1cc2c(o1)C1OC3CC1C23 | 197.621 | 45.6084 | 1.5713 | 3 | 1 | 21 | 48.39 |
CC1CNC2=C(OC1=O)SC(N)=C2 | CC1CNc2cc(N)sc2OC1=O | false | CC1CC2CCC(C)C(C)CC2C1 | O=C1CCNc2ccsc2O1 | 198.247 | 52.0201 | 1.2973 | 5 | 2 | 23 | 64.35 |
CC(OC(N)=O)C1=CSC(CN)=N1 | CC(OC(N)=O)c1csc(CN)n1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cscn1 | 201.251 | 49.0888 | 0.7581 | 5 | 2 | 24 | 91.23 |
CC1=NC2=C(OCC(O)(C2)C#N)S1 | Cc1nc2c(s1)OCC(O)(C#N)C2 | false | CCC1(C)CCC2CC(C)CC2C1 | c1nc2c(s1)OCCC2 | 196.231 | 46.6128 | 0.6411 | 5 | 1 | 21 | 66.14 |
CNC1=NS(=O)(=O)C(N1)C1OC1C | CNC1=NS(=O)(=O)C(C2OC2C)N1 | false | CCC1CC(C2CC2C)C(C)(C)C1 | O=S1(=O)N=CNC1C1CO1 | 205.239 | 46.6732 | -1.3918 | 5 | 2 | 24 | 83.09 |
CCC(C=CC#C)=CC1=NN=NS1 | C#CC=CC(=Cc1nnns1)CC | false | CCCCC(CC)CC1CCCC1 | c1nnns1 | 191.259 | 53.945 | 1.9159 | 4 | 0 | 22 | 38.67 |
NN=C1ON(C=C1Cl)C(=N)C1CC1 | N=C(C1CC1)n1cc(Cl)c(=NN)o1 | false | CCC1CC(C(C)C2CC2)CC1C | N=C(C1CC1)n1ccc(=N)o1 | 200.629 | 47.3071 | 0.74427 | 5 | 2 | 22 | 80.3 |
CC12CCN1C1=C(SC(N)=C1)C2N | CC12CCN1c1cc(N)sc1C2N | false | CC1CC2C(C1)C1CCC1(C)C2C | c1cc2c(s1)CC1CCN21 | 195.291 | 56.0278 | 1.3125 | 4 | 2 | 26 | 55.28 |
CS(=O)(=O)C1(CC2CO2)OCC1=O | CS(=O)(=O)C1(CC2CO2)OCC1=O | true | CC1CCC1(CC1CC1)C(C)(C)C | O=C1COC1CC1CO1 | 206.219 | 42.8908 | -0.8845 | 5 | 0 | 23 | 72.97 |
ON=C1SN2CCOCCCC2=C1 | ON=c1cc2n(s1)CCOCCC2 | false | CCC1CC2CCCCCCC2C1 | N=c1cc2n(s1)CCOCCC2 | 200.263 | 48.7985 | 0.8023 | 5 | 1 | 25 | 46.75 |
O=S1(=O)OC2CC3C=CCC=C3C12 | O=S1(=O)OC2CC3C=CCC=C3C21 | false | CC1(C)CC2CC3CCCCC3C21 | O=S1(=O)OC2CC3C=CCC=C3C21 | 198.243 | 47.5278 | 0.9898 | 3 | 0 | 23 | 43.37 |
CC1C(=CC=O)C(=C)N(C)S1(=O)=O | C=C1C(=CC=O)C(C)S(=O)(=O)N1C | false | CCCC1C(C)C(C)C(C)(C)C1C | C=C1CS(=O)(=O)NC1=C | 201.247 | 49.4318 | 0.2891 | 3 | 0 | 24 | 54.45 |
CN(O)C(=S)N(C(C)=C)C(=N)C#C | C#CC(=N)N(C(=C)C)C(=S)N(C)O | false | CCC(C)C(C(C)C)C(C)C(C)C | 197.263 | 55.3602 | 1.03837 | 3 | 2 | 24 | 50.56 | |
CCCC(=O)C1=CN(N=C)C(=O)S1 | C=Nn1cc(C(=O)CCC)sc1=O | false | CCCC(C)C1CC(C)C(CC)C1 | O=c1[nH]ccs1 | 198.247 | 52.7645 | 1.3563 | 5 | 0 | 23 | 51.43 |
CC1=CN(C=C(C1)NC=N)C(N)=S | CC1=CN(C(N)=S)C=C(NC=N)C1 | false | CCCC1CC(C)CC(C(C)C)C1 | C1=CNC=CC1 | 196.279 | 57.0008 | 0.87757 | 2 | 3 | 25 | 65.14 |
S=C1NNCC2=CC3CON=C3N12 | S=C1NNCC2=CC3CON=C3N12 | true | CC1CCCC2CC3CCCC3C12 | S=C1NNCC2=CC3CON=C3N12 | 196.235 | 50.5354 | -0.4615 | 4 | 2 | 21 | 48.89 |
CCC12C(O)C1N(O)C(=S)NN2C | CCC12C(O)C1N(O)C(=S)NN2C | true | CCC12C(C)CC(C)C(C)C1C2C | S=C1NNC2CC2N1 | 203.267 | 49.939 | -0.6956 | 4 | 3 | 26 | 58.97 |
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