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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON1CC2CC2CNN(C=N)C1=S | N=CN1NCC2CC2CN(O)C1=S | false | CCC1CCC2CC2CC(C)C1C | S=C1NCC2CC2CNN1 | 200.267 | 51.3129 | 0.02587 | 4 | 3 | 25 | 62.59 |
NC(=N)CC1C2NC1S(=O)(=O)C2=C | C=C1C2NC(C2CC(=N)N)S1(=O)=O | false | CC(C)CC1C2CC1C(C)(C)C2C | C=C1C2CC(N2)S1(=O)=O | 201.251 | 48.7926 | -0.83133 | 4 | 3 | 24 | 96.04 |
CC(C1COS1(=O)=O)C1(C)OC1C | CC1OC1(C)C(C)C1COS1(=O)=O | false | CC1CC1(C)C(C)C1CCC1(C)C | O=S1(=O)OCC1CC1CO1 | 206.263 | 46.7758 | 0.5285 | 4 | 0 | 27 | 55.9 |
O=C1CC2C1C1=C(SC=N1)C2C#C | C#CC1c2scnc2C2C(=O)CC12 | false | CCC1C2CCCC2C2C(C)CC12 | O=C1CC2Cc3scnc3C12 | 189.239 | 49.543 | 1.5461 | 3 | 0 | 20 | 29.96 |
CC(C)N1C2CC(C2)(NC1=S)C#C | C#CC12CC(C1)N(C(C)C)C(=S)N2 | false | CCC12CC(C)C(C(C)C)C(C1)C2 | S=C1NC2CC(C2)N1 | 194.303 | 57.2947 | 1.1193 | 1 | 1 | 27 | 15.27 |
CCC(C)(N=C1ONC=C1Cl)C#C | C#CC(C)(CC)N=c1o[nH]cc1Cl | false | CCC(C)(CC)CC1CCCC1C | N=c1cc[nH]o1 | 198.653 | 51.1607 | 1.9637 | 2 | 1 | 24 | 41.29 |
OCC(O)C1=CCC2CC1S2(=O)=O | O=S1(=O)C2CC=C(C(O)CO)C1C2 | false | CCC(C)C1CCC2CC1C2(C)C | O=S1(=O)C2C=CCC1C2 | 204.247 | 46.9054 | -0.7746 | 4 | 2 | 25 | 74.6 |
CC(=C)N1CC(C=NN)N(O)C1=S | C=C(C)N1CC(C=NN)N(O)C1=S | false | CCCC1CC(C(C)C)C(C)C1C | S=C1NCCN1 | 200.267 | 54.2109 | 0.1248 | 4 | 2 | 25 | 65.09 |
CC(N)C1=CCCN(C=C)S1(=O)=O | C=CN1CCC=C(C(C)N)S1(=O)=O | false | CCC1CCCC(C(C)C)C1(C)C | O=S1(=O)C=CCCN1 | 202.279 | 52.1722 | 0.3965 | 3 | 1 | 27 | 63.4 |
N#CC1=NC=C2NC3=C(SN=C3)N12 | N#Cc1ncc2[nH]c3cnsc3n12 | false | CCC1CCC2CC3CCCC3C12 | c1nsc2c1[nH]c1cncn12 | 189.203 | 47.4357 | 1.14378 | 5 | 1 | 16 | 69.77 |
COC1=C(C(=C)C(C)C)C(O)=CS1 | C=C(c1c(O)csc1OC)C(C)C | false | CCC1CCC(C)C1C(C)C(C)C | c1ccsc1 | 198.287 | 56.4078 | 3.1315 | 3 | 1 | 27 | 29.46 |
CNN1CC2C(N)C=CC2S1(=O)=O | CNN1CC2C(N)C=CC2S1(=O)=O | true | CCC1CC2C(C)CCC2C1(C)C | O=S1(=O)NCC2CC=CC21 | 203.267 | 49.0789 | -1.3519 | 4 | 2 | 26 | 75.43 |
CC1CC1N1OC(=O)C(Cl)=CC1=O | CC1CC1n1oc(=O)c(Cl)cc1=O | false | CC1CC(C)C(C2CC2C)CC1C | O=c1ccc(=O)n(C2CC2)o1 | 201.609 | 47.066 | 1.0358 | 4 | 0 | 21 | 52.21 |
CC1CC(C1C(=O)C#N)S(O)(=O)=O | CC1CC(S(=O)(=O)O)C1C(=O)C#N | false | CCC(C)C1C(C)CC1C(C)(C)C | C1CCC1 | 203.219 | 43.2276 | -0.00852 | 4 | 1 | 22 | 95.23 |
CN(C)C1=C(O)C=NC=C(Cl)C1=O | CN(C)c1c(O)cncc(Cl)c1=O | false | CC(C)C1C(C)CCCC(C)C1C | O=c1cccncc1 | 200.625 | 51.5088 | 0.8668 | 4 | 1 | 22 | 53.43 |
CN1C=CC(=C1)C1=CC(CO)=CS1 | Cn1ccc(-c2cc(CO)cs2)c1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(-c2cc[nH]c2)c1 | 193.271 | 54.6488 | 2.2459 | 3 | 1 | 24 | 25.16 |
CC1=CC(NC2=C(C)C=CS2)=CS1 | Cc1cc(Nc2sccc2C)cs1 | false | CC1CCC(CC2CCCC2C)C1 | c1csc(Nc2ccsc2)c1 | 209.339 | 61.3947 | 4.17004 | 3 | 1 | 24 | 12.03 |
N=CNC1=C(N=C(CC#N)S1)C#N | N#CCc1nc(C#N)c(NC=N)s1 | false | CCCC1CC(CC)C(CCC)C1 | c1cscn1 | 191.219 | 48.5524 | 1.09983 | 5 | 2 | 18 | 96.35 |
CS(=O)(=O)OC1CC(=CCO)C=C1 | CS(=O)(=O)OC1C=CC(=CCO)C1 | false | CCCC1CCC(CC(C)(C)C)C1 | C=C1C=CCC1 | 204.247 | 48.6426 | 0.2098 | 4 | 1 | 25 | 63.6 |
CC=C1CC2C(O1)OC1=NSC=C21 | CC=C1CC2c3csnc3OC2O1 | false | CCC1CC2CC3CCCC3C2C1 | C=C1CC2c3csnc3OC2O1 | 195.243 | 48.73 | 2.2693 | 4 | 0 | 22 | 31.35 |
CCC12NNS(=O)(=O)C1C2N=CN | CCC12NNS(=O)(=O)C1C2N=CN | true | CCCC1C2C(C)(C)CCC12CC | O=S1(=O)NNC2CC21 | 204.255 | 48.4686 | -1.6894 | 4 | 3 | 25 | 96.58 |
CN=C1CC(C)C2(COS2(=O)=O)N1 | CN=C1CC(C)C2(COS2(=O)=O)N1 | true | CCC1CC(C)C2(CCC2(C)C)C1 | N=C1CCC2(COS2(=O)=O)N1 | 204.251 | 47.8785 | -0.2996 | 4 | 1 | 25 | 67.76 |
CC=C1CCN(C(N)=S)C(C1)=NC | CC=C1CCN(C(N)=S)C(=NC)C1 | false | CCC1CCC(C(C)C)C(CC)C1 | C=C1CCNC(=N)C1 | 197.307 | 59.8414 | 1.3004 | 2 | 1 | 28 | 41.62 |
CC1NCC1(C(C)=C)C1=CC=NS1 | C=C(C)C1(c2ccns2)CNC1C | false | CC(C)C1(C2CCCC2)CCC1C | c1cc(C2CNC2)sn1 | 194.303 | 56.0707 | 1.9487 | 3 | 1 | 27 | 24.92 |
CC=CC12CC(CC3=C1SC=C3)N2 | CC=CC12CC(Cc3ccsc31)N2 | false | CCCC12CC(CC3CCCC31)C2 | c1cc2c(s1)C1CC(C2)N1 | 191.299 | 56.0557 | 2.4375 | 2 | 1 | 26 | 12.03 |
CC#CC(C)C(C)=CS(=O)(=O)C=C | C=CS(=O)(=O)C=C(C)C(C)C#CC | false | CCCC(C)C(C)CC(C)(C)CC | 198.287 | 55.4878 | 2.1079 | 2 | 0 | 27 | 34.14 | |
ON=CC1(CN2C1=CSC2=O)C=C | C=CC1(C=NO)Cn2c1csc2=O | false | CCCC1(CC)CC2C(C)CCC21 | O=c1scc2n1CC2 | 196.231 | 50.7325 | 0.8072 | 5 | 1 | 21 | 54.59 |
C1C2OC3CC3C(C12)C1=NSN=N1 | C1C2OC3CC3C(c3nnsn3)C12 | false | C1CCC(C2C3CC3CC3CC32)C1 | C1C2OC3CC3C(c3nnsn3)C12 | 195.247 | 45.32 | 0.8239 | 5 | 0 | 22 | 47.9 |
CCNC(=S)N(C)C(CCO)C#C | C#CC(CCO)N(C)C(=S)NCC | false | CCCC(C)C(C)C(CC)CCC | 200.307 | 58.3615 | 0.1968 | 2 | 2 | 29 | 35.5 | |
O=S1(=O)COC=C2CC=CCC=C12 | O=S1(=O)COC=C2CC=CCC=C21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)COC=C2CC=CCC=C21 | 198.243 | 49.4118 | 1.5067 | 3 | 0 | 23 | 43.37 |
OCC(=C)CS(=O)(=O)C(=O)CC#C | C#CCC(=O)S(=O)(=O)CC(=C)CO | false | CCCC(C)C(C)(C)CC(C)CC | 202.231 | 48.4696 | -0.5004 | 4 | 1 | 23 | 71.44 | |
CNCC1=C(C=O)C(NC)=C(C)S1 | CNCc1sc(C)c(NC)c1C=O | false | CCCC1CC(C)C(CC)C1CC | c1ccsc1 | 198.291 | 56.7539 | 1.63012 | 4 | 2 | 27 | 41.13 |
NN1C(=C)C(=C)N(CCC=C)C1=S | C=CCCn1c(=C)c(=C)n(N)c1=S | false | CCCCC1C(C)C(C)C(C)C1C | C=c1[nH]c(=S)[nH]c1=C | 195.291 | 58.5144 | 0.12959 | 4 | 1 | 26 | 35.88 |
CCNCC1=CSN(CCO)C1=O | CCNCc1csn(CCO)c1=O | false | CCCCC1CCC(CCC)C1C | O=c1ccs[nH]1 | 202.279 | 53.0455 | 0.0116 | 5 | 2 | 27 | 54.26 |
OC1CCC(=C1)C1=C(C=CS1)C#N | N#Cc1ccsc1C1=CC(O)CC1 | false | CCC1CCCC1C1CCC(C)C1 | C1=C(c2cccs2)CCC1 | 191.255 | 52.2518 | 2.15788 | 3 | 1 | 22 | 44.02 |
CC1(C)C2CN=C3SN=CN3OC12 | CC1(C)C2CN=C3SN=CN3OC21 | false | CC1(C)C2CCC3CCCC3CC21 | C1=NSC2=NCC3CC3ON12 | 197.263 | 52.368 | 1.3043 | 5 | 0 | 24 | 37.19 |
NCC1=CC=C2C(=O)NCC2=C1Cl | NCc1ccc2c(c1Cl)CNC2=O | false | CCC1CCC2C(C)CCC2C1C | O=C1NCc2ccccc21 | 196.637 | 50.5136 | 1.0421 | 2 | 2 | 22 | 55.12 |
CC12CCCC1=COC2S(O)(=O)=O | CC12CCCC1=COC2S(=O)(=O)O | false | CC(C)(C)C1CCC2CCCC21C | C1=C2CCCC2CO1 | 204.247 | 46.4626 | 1.3046 | 3 | 1 | 25 | 63.6 |
CCCC=COC1=NC=C(OC)S1 | CCCC=COc1ncc(OC)s1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 199.275 | 53.342 | 2.8443 | 4 | 0 | 26 | 31.35 |
COC1=CN2OC=C(C)OC2=C1Cl | COc1cn2c(c1Cl)OC(C)=CO2 | false | CCC1CC2CCC(C)CC2C1C | C1=COn2cccc2O1 | 201.609 | 46.959 | 1.8324 | 4 | 0 | 21 | 32.62 |
OCC12CC(C1)S(=O)(=O)NC(=C)C2 | C=C1CC2(CO)CC(C2)S(=O)(=O)N1 | false | CCC12CC(C)CC(C)(C)C(C1)C2 | C=C1CC2CC(C2)S(=O)(=O)N1 | 203.263 | 48.3533 | -0.0357 | 3 | 2 | 26 | 66.4 |
CC#CCS(=O)(=O)OC1=NN=CS1 | CC#CCS(=O)(=O)Oc1nncs1 | false | CCCCC(C)(C)CC1CCCC1 | c1nncs1 | 218.259 | 47.7738 | 0.27 | 6 | 0 | 19 | 69.15 |
CC1(CC(N)=N)CCC1S(C)(=O)=O | CC1(CC(=N)N)CCC1S(C)(=O)=O | false | CC(C)CC1(C)CCC1C(C)(C)C | C1CCC1 | 204.295 | 52.5039 | 0.52577 | 3 | 2 | 29 | 84.01 |
CCCC1(CNC(=S)N1)C(=C)C#C | C#CC(=C)C1(CCC)CNC(=S)N1 | false | CCCC1(C(C)CC)CCC(C)C1 | S=C1NCCN1 | 194.303 | 59.3484 | 1.1924 | 1 | 2 | 27 | 24.06 |
CN(O)C1=NCS(=O)(=O)C(=O)CC1 | CN(O)C1=NCS(=O)(=O)C(=O)CC1 | true | CC(C)C1CCC(C)C(C)(C)CC1 | O=C1CCC=NCS1(=O)=O | 206.223 | 45.0123 | -0.6014 | 6 | 1 | 23 | 87.04 |
ClC1=C2CC(CC(O2)=C1Cl)ON=C | C=NOC1Cc2oc(c(Cl)c2Cl)C1 | false | CCCC1CC2CC(C1)C(C)C2C | c1cc2oc1CCC2 | 220.055 | 50.558 | 2.6858 | 3 | 0 | 20 | 34.73 |
CC1CC1C1CN(C=N)S(=O)(=O)O1 | CC1CC1C1CN(C=N)S(=O)(=O)O1 | true | CCC1CC(C2CC2C)CC1(C)C | O=S1(=O)NCC(C2CC2)O1 | 204.251 | 46.5535 | 0.19507 | 4 | 1 | 25 | 70.46 |
ClC1=COC=C1CCNC(=O)C=C | C=CC(=O)NCCc1cocc1Cl | false | CCC(C)CCCC1CCCC1C | c1ccoc1 | 199.637 | 50.6287 | 1.7777 | 2 | 1 | 23 | 42.24 |
OC1CC11COC2CC1(O)S2(=O)=O | O=S1(=O)C2CC1(O)C1(CO2)CC1O | false | CC1CC12CCC1CC2(C)C1(C)C | O=S1(=O)C2CC1C1(CC1)CO2 | 206.219 | 41.2834 | -1.3992 | 5 | 2 | 23 | 83.83 |
ClC1=CNC2=C1ONC1=C2SC=C1 | Clc1c[nH]c2c1ONc1ccsc1-2 | false | CC1CCC2C1CCC1CCCC12 | c1cc2c([nH]1)-c1sccc1NO2 | 212.661 | 53.3664 | 3.1159 | 3 | 2 | 18 | 37.05 |
CC(C)C1C(C#C)S(=O)(=O)NC1=O | C#CC1C(C(C)C)C(=O)NS1(=O)=O | false | CCC1C(C(C)C)C(C)CC1(C)C | O=C1CCS(=O)(=O)N1 | 201.247 | 48.0115 | -0.28 | 3 | 1 | 24 | 63.24 |
O=C1NN=CCC=CC#CS1(=O)=O | O=C1NN=CCC=CC#CS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=C1NN=CCC=CC#CS1(=O)=O | 198.203 | 47.4765 | 0.0174 | 4 | 1 | 19 | 75.6 |
CC=C1C2=C(NC11COC1)C=NS2 | CC=C1c2sncc2NC12COC2 | false | CCC1C2CCCC2CC12CCC2 | C=C1c2sncc2NC12COC2 | 194.259 | 52.9377 | 1.7409 | 4 | 1 | 23 | 34.15 |
COC1=CCC#CC(=C)NC(=S)N1 | C=C1C#CCC=C(OC)NC(=S)N1 | false | CCC1CCCCC(C)CC(C)C1 | C=C1C#CCC=CNC(=S)N1 | 194.259 | 55.4944 | 0.8591 | 2 | 2 | 23 | 33.29 |
NC=C1N=CNC2(CC2O)S1(=O)=O | NC=C1N=CNC2(CC2O)S1(=O)=O | true | CCC1CCCC2(CC2C)C1(C)C | C=C1N=CNC2(CC2)S1(=O)=O | 203.223 | 46.1727 | -1.7488 | 6 | 3 | 22 | 104.78 |
OC1CC2=C3N=CSN3C(C=O)=C12 | O=Cc1c2c(c3ncsn13)CC2O | false | CCC1C2CCCC2C2CC(C)C12 | c1nc2c3c(cn2s1)CC3 | 194.215 | 47.1203 | 0.7978 | 5 | 1 | 19 | 54.6 |
CC1CC2OCC2CS(=O)(=O)C1=C | C=C1C(C)CC2OCC2CS1(=O)=O | false | CC1CC2CCC2CC(C)(C)C1C | C=C1CCC2OCC2CS1(=O)=O | 202.275 | 49.9378 | 0.9697 | 3 | 0 | 27 | 43.37 |
NC1=C(CO)SC(CO)=C1OC=C | C=COc1c(CO)sc(CO)c1N | false | CCCC1C(CC)CC(CC)C1C | c1ccsc1 | 201.247 | 51.402 | 0.8372 | 5 | 3 | 24 | 75.71 |
CCC1=CNS(=O)(=O)C1=C(N)N=O | CCC1=CNS(=O)(=O)C1=C(N)N=O | true | CCC(C)C1C(CC)CCC1(C)C | C=C1C=CNS1(=O)=O | 203.223 | 47.4379 | 0.1075 | 5 | 2 | 22 | 101.62 |
CC(C)(O)CN(C=N)C1=CSN=N1 | CC(C)(O)CN(C=N)c1csnn1 | false | CCC(CC(C)(C)C)C1CCCC1 | c1csnn1 | 200.267 | 52.3365 | 0.72247 | 5 | 2 | 25 | 73.1 |
CC(C#C)N1C2CC2C2=C1C=NS2 | C#CC(C)N1c2cnsc2C2CC21 | false | CCC(C)C1C2CCCC2C2CC21 | c1nsc2c1NC1CC21 | 190.271 | 54.034 | 1.8407 | 3 | 0 | 23 | 16.13 |
CN1N=C2C=CSN2C(=C)C11CC1 | C=C1N2SC=CC2=NN(C)C12CC2 | false | CC1CC2CCCC2C(C)C12CC2 | C=C1N2SC=CC2=NNC12CC2 | 193.275 | 54.873 | 1.7691 | 4 | 0 | 24 | 18.84 |
CN1SC2=NS(=O)(=O)N(C)C2=C1C | CC1=C2C(=NS(=O)(=O)N2C)SN1C | false | CC1CC2CC(C)(C)C(C)C2C1C | O=S1(=O)N=C2SNC=C2N1 | 219.291 | 52.1718 | 0.4002 | 4 | 0 | 22 | 52.98 |
CC1CC2C3(CC3)C3C(N13)S2(=O)=O | CC1CC2C3(CC3)C3C(N13)S2(=O)=O | true | CC1CC2C(C)(C)C3C1C3C21CC1 | O=S1(=O)C2C3N2CCC1C31CC1 | 199.275 | 47.8688 | 0.3661 | 3 | 0 | 26 | 37.15 |
CC(CS(O)(=O)=O)C12CC(C1)CN2 | CC(CS(=O)(=O)O)C12CC(CN1)C2 | false | CC(CC(C)(C)C)C12CCC(C1)C2 | C1NC2CC1C2 | 205.279 | 49.0373 | 0.2623 | 3 | 2 | 28 | 66.4 |
NC(=O)C1=C(Cl)C(Cl)=CN1CC=C | C=CCn1cc(Cl)c(Cl)c1C(N)=O | false | CCCC1CC(C)C(C)C1C(C)C | c1cc[nH]c1 | 219.071 | 53.1669 | 2.0798 | 2 | 1 | 21 | 48.02 |
COCOC=C1NS(=O)(=O)NC=N1 | COCOC=C1N=CNS(=O)(=O)N1 | false | CCCCCC1CCCC(C)(C)C1 | C=C1N=CNS(=O)(=O)N1 | 207.211 | 44.7272 | -1.1283 | 5 | 2 | 22 | 89.02 |
CC1=CC(OC=O)=C(Cl)C=NC1=O | Cc1cc(OC=O)c(Cl)cnc1=O | false | CCCC1CC(C)C(C)CCC1C | O=c1cccccn1 | 199.593 | 46.946 | 0.93882 | 4 | 0 | 19 | 56.26 |
CC1=C2CNCC(=N)N(N)C2=CS1 | Cc1scc2c1CNCC(=N)N2N | false | CC1CCCC2C(C)CCC2C1C | N=C1CNCc2cscc2N1 | 196.279 | 55.1558 | 0.81709 | 4 | 3 | 25 | 65.14 |
CC#CC1(N)CC2CC1NS2(=O)=O | CC#CC1(N)CC2CC1NS2(=O)=O | true | CCCC1(C)CC2CC1CC2(C)C | O=S1(=O)NC2CCC1C2 | 200.263 | 49.2339 | -0.8288 | 3 | 2 | 25 | 72.19 |
OC1C(=O)C(C2CC2)C(=O)S1(=O)=O | O=C1C(C2CC2)C(=O)S(=O)(=O)C1O | false | CC1C(C2CC2)C(C)C(C)(C)C1C | O=C1CS(=O)(=O)C(=O)C1C1CC1 | 204.203 | 41.1546 | -1.1449 | 5 | 1 | 21 | 88.51 |
OC12CC(CNN=CCC1)S2(=O)=O | O=S1(=O)C2CNN=CCCC1(O)C2 | false | CC12CCCCCCC(C1)C2(C)C | O=S1(=O)C2CCC=NNCC1C2 | 204.251 | 48.0033 | -0.7687 | 5 | 2 | 25 | 78.76 |
CC12CS(=O)(=O)C1N=CNOC2=O | CC12CS(=O)(=O)C1N=CNOC2=O | true | CC1CCCCC2C(C)(C)CC12C | O=C1ONC=NC2C1CS2(=O)=O | 204.207 | 43.4015 | -1.1631 | 6 | 1 | 21 | 84.83 |
CC1OCC2=C(Cl)C(OC=C1)=CS2 | CC1C=COc2csc(c2Cl)CO1 | false | CC1CCCC2CCC(CC1)C2C | C1=COc2csc(c2)COC1 | 216.689 | 53.348 | 3.2127 | 3 | 0 | 22 | 18.46 |
NC=C1CN=CC=CNOS1(=O)=O | NC=C1CN=CC=CNOS1(=O)=O | true | CCC1CCCCCCCC1(C)C | C=C1CN=CC=CNOS1(=O)=O | 203.223 | 47.9099 | -0.7644 | 6 | 2 | 22 | 93.78 |
O=S1(=O)OC2C3C(CC4OCC24)C13 | O=S1(=O)OC2C3COC3CC3C2C31 | false | CC1(C)CC2C3CCC3CC3C2C31 | O=S1(=O)OC2C3COC3CC3C2C31 | 202.231 | 42.4078 | -0.2517 | 4 | 0 | 23 | 52.6 |
CCCNCC=CC1COS1(=O)=O | CCCNCC=CC1COS1(=O)=O | true | CCCCCCCC1CCC1(C)C | O=S1(=O)CCO1 | 205.279 | 50.9605 | 0.2708 | 4 | 1 | 28 | 55.4 |
OC1C2CCC1S(=O)(=O)C2=NN=C | C=NN=C1C2CCC(C2O)S1(=O)=O | false | CCCC1C2CCC(C2C)C1(C)C | N=C1C2CCC(C2)S1(=O)=O | 202.235 | 48.4226 | -0.4316 | 5 | 1 | 23 | 79.09 |
CC1(C)CC1C1=CSN(N)C1=NO | CC1(C)CC1c1csn(N)c1=NO | false | CCC1C(C)CCC1C1CC1(C)C | N=c1[nH]scc1C1CC1 | 199.279 | 50.9479 | 1.0668 | 5 | 2 | 26 | 63.54 |
CC1C2C3CC(NC23)S(=O)(=O)N1C | CC1C2C3CC(NC32)S(=O)(=O)N1C | false | CC1C2C3CC(CC32)C(C)(C)C1C | O=S1(=O)NCC2C3CC1NC23 | 202.279 | 48.4535 | -0.4159 | 3 | 1 | 27 | 49.41 |
CC1(CC2=NC=CS2)COCOC1 | CC1(Cc2nccs2)COCOC1 | false | CC1(CC2CCCC2)CCCCC1 | c1csc(CC2COCOC2)n1 | 199.275 | 50.696 | 1.6962 | 4 | 0 | 26 | 31.35 |
CC=C1CCC2=NSC(CC=C1)=N2 | CC=C1C=CCc2nc(ns2)CC1 | false | CCC1CCCC2CCC(CC1)C2 | C=C1C=CCc2nc(ns2)CC1 | 192.287 | 54.831 | 2.5293 | 3 | 0 | 25 | 25.78 |
CC1(COC2OCC=C12)S(O)(=O)=O | CC1(S(=O)(=O)O)COC2OCC=C21 | false | CC(C)(C)C1(C)CCC2CCCC21 | C1=C2CCOC2OC1 | 206.219 | 43.7286 | -0.0542 | 4 | 1 | 23 | 72.83 |
CC=CC1(C#C)C2OS(=O)(=O)OC12 | C#CC1(C=CC)C2OS(=O)(=O)OC21 | false | CCCC1(CC)C2CC(C)(C)CC21 | O=S1(=O)OC2CC2O1 | 200.215 | 44.7458 | 0.2245 | 4 | 0 | 21 | 52.6 |
NC=C(OCC1=CC=NS1)C=NN | NC=C(C=NN)OCc1ccns1 | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 198.251 | 51.8528 | 0.4043 | 6 | 2 | 23 | 86.52 |
NN1C(=N)SC=C1NC(C#C)C#C | C#CC(C#C)Nc1csc(=N)n1N | false | CCC(CC)CC1CCC(C)C1C | N=c1[nH]ccs1 | 192.247 | 53.3908 | -0.21023 | 5 | 3 | 21 | 66.83 |
O=S1(=O)NNCC2C3NC1C2C=C3 | O=S1(=O)NNCC2C3C=CC2C1N3 | false | CC1(C)CCCC2C3CCC2C1C3 | O=S1(=O)NNCC2C3C=CC2C1N3 | 201.251 | 46.8899 | -1.4759 | 4 | 3 | 24 | 70.23 |
N=C1NC=C(O1)C1=NC(=NS1)C#C | C#Cc1nsc(-c2c[nH]c(=N)o2)n1 | false | CCC1CCC(C2CCC(C)C2)C1 | N=c1[nH]cc(-c2ncns2)o1 | 192.203 | 45.7514 | 0.58697 | 5 | 2 | 17 | 78.56 |
CNC(=O)C1=CC(C)NC(=S)N1C | CNC(=O)C1=CC(C)NC(=S)N1C | true | CCC(C)C1CC(C)CC(C)C1C | S=C1NC=CCN1 | 199.279 | 55.1084 | -0.1753 | 2 | 2 | 26 | 44.37 |
OC1=C2C(NC1)=NC1=C2OC=C1Cl | OC1=C2C(=Nc3c(Cl)coc32)NC1 | false | CC1CCC2C1CC1CCC(C)C12 | C1=C2C(=Nc3ccoc32)NC1 | 196.593 | 48.3645 | 1.8489 | 4 | 2 | 18 | 57.76 |
O=S1(=O)CCC2CC1CCC=NO2 | O=S1(=O)CCC2CC1CCC=NO2 | true | CC1(C)CCC2CCCCCC1C2 | O=S1(=O)CCC2CC1CCC=NO2 | 203.263 | 49.4078 | 0.7284 | 4 | 0 | 26 | 55.73 |
CN(NC=O)C1(CS(O)(=O)=O)CC1 | CN(NC=O)C1(CS(=O)(=O)O)CC1 | false | CCCC(C)C1(CC(C)(C)C)CC1 | C1CC1 | 208.239 | 45.3433 | -1.0004 | 4 | 2 | 25 | 86.71 |
NC1CCNC(=CS(N)(=O)=O)C1O | NC1CCNC(=CS(N)(=O)=O)C1O | true | CC1CCCC(CC(C)(C)C)C1C | C=C1CCCCN1 | 207.255 | 47.7921 | -2.2022 | 5 | 4 | 26 | 118.44 |
CCCC(=C)S(=O)(=O)OCC(C)=C | C=C(C)COS(=O)(=O)C(=C)CCC | false | CCCC(C)C(C)(C)CCC(C)C | 204.291 | 53.7338 | 2.2227 | 3 | 0 | 29 | 43.37 | |
CC=CC(=O)NC(=S)NC1COC1 | CC=CC(=O)NC(=S)NC1COC1 | true | CCCC(C)CC(C)CC1CCC1 | C1COC1 | 200.263 | 53.2974 | -0.048 | 3 | 2 | 25 | 50.36 |
CCC(=C)OC1=CS(=O)(=O)N(O)C1 | C=C(CC)OC1=CS(=O)(=O)N(O)C1 | false | CCC(C)CC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 205.235 | 46.0113 | 0.8027 | 4 | 1 | 24 | 66.84 |
NNC(=S)NC1C2COC3CC3C12 | NNC(=S)NC1C2COC3CC3C21 | false | CCC(C)CC1C2CCC3CC3C21 | C1OC2CC2C2CC12 | 199.279 | 51.6718 | -0.6425 | 3 | 3 | 26 | 59.31 |
O=CC(=O)S(=O)(=O)C=C1NNC=C1 | O=CC(=O)S(=O)(=O)C=C1C=CNN1 | false | CCC(C)C(C)(C)CC1CCCC1 | C=C1C=CNN1 | 202.191 | 43.4852 | -1.4104 | 6 | 2 | 19 | 92.34 |
CC1=CC2=C(ON(C=O)C(=C)O2)S1 | C=C1Oc2cc(C)sc2ON1C=O | false | CCC1CC2CC(C)CC2CC1C | C=C1NOc2sccc2O1 | 197.215 | 47.355 | 1.67232 | 4 | 0 | 20 | 38.77 |
COCC1=CC2CC1S(=O)(=O)NC2 | COCC1=CC2CNS(=O)(=O)C1C2 | false | CCCC1CC2CCC(C)(C)C1C2 | O=S1(=O)NCC2C=CC1C2 | 203.263 | 48.7765 | -0.1193 | 3 | 1 | 26 | 55.4 |
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