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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(CO)=C(C)C1=CCS(=O)(=O)O1 | CC(CO)=C(C)C1=CCS(=O)(=O)O1 | true | CCC(C)C(C)C1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 204.247 | 48.4146 | 0.559 | 4 | 1 | 25 | 63.6 |
N=C1NCCCC2=C1SC(=N2)C#C | C#Cc1nc2c(s1)C(=N)NCCC2 | false | CCC1CC2CCCCC(C)C2C1 | N=C1NCCCc2ncsc21 | 191.259 | 53.2014 | 0.98557 | 3 | 2 | 22 | 48.77 |
CC1=CC2=C(OC(C)=C(CO)O2)S1 | CC1=C(CO)Oc2cc(C)sc2O1 | false | CCC1CC2CC(C)CC2CC1C | C1=COc2sccc2O1 | 198.243 | 50.0978 | 2.05152 | 4 | 1 | 23 | 38.69 |
COC(CCCO)CS(=O)(=O)NN | COC(CCCO)CS(=O)(=O)NN | true | CCCCC(CC)CC(C)(C)CC | 212.271 | 48.2267 | -1.433 | 5 | 3 | 29 | 101.65 | |
CC12CC(ON(C=N)C(=S)N1)C2=O | CC12CC(ON(C=N)C(=S)N1)C2=O | true | CCC1CC2CC(C)(CC1C)C2C | O=C1C2CC1ONC(=S)N2 | 199.235 | 49.2584 | -0.18473 | 4 | 2 | 22 | 65.42 |
NC12CC(C3CC13)C1=C(C2)N=NS1 | NC12Cc3nnsc3C(C1)C1CC12 | false | CC12CC3CCCC3C(C1)C1CC12 | C1c2nnsc2C2CC1C1CC21 | 193.275 | 49.4864 | 0.9151 | 4 | 1 | 24 | 51.8 |
CC1=NN(NC2=COC=C2Cl)C=N1 | Cc1ncn(Nc2cocc2Cl)n1 | false | CC1CCC(CC2CCCC2C)C1 | c1ncn(Nc2ccoc2)n1 | 198.613 | 47.4977 | 1.70812 | 5 | 1 | 20 | 55.88 |
NC(=S)N1CC2C3CN3CC1C2=O | NC(=S)N1CC2C(=O)C1CN1CC21 | false | CC(C)C1CC2C(C)C1CC1CC12 | O=C1C2CN3CC3C1CN2 | 197.263 | 51.1374 | -1.2027 | 3 | 1 | 24 | 49.34 |
CNCC1C2=NSN=C2CC11CO1 | CNCC1c2nsnc2CC12CO2 | false | CCCC1C2CCCC2CC12CC2 | C1OC12Cc1nsnc1C2 | 197.263 | 48.9637 | 0.1662 | 5 | 1 | 24 | 50.34 |
ONC(=S)N1CC2NC(C=O)C2C1 | O=CC1NC2CN(C(=S)NO)CC12 | false | CCC(C)C1CC2CC(CC)C2C1 | C1NCC2NCC12 | 201.251 | 49.3589 | -1.2788 | 4 | 3 | 24 | 64.6 |
CC(=C)ON1C=CC(Cl)=C1[N+]([O-])=O | C=C(C)On1ccc(Cl)c1[N+](=O)[O-] | false | CC(C)CC1CCC(C)C1C(C)C | c1cc[nH]c1 | 202.597 | 47.4904 | 2.0119 | 4 | 0 | 20 | 57.3 |
CC1OC(=O)N2CC3=C(C=CS3)C12 | CC1OC(=O)N2Cc3sccc3C12 | false | CC1CC(C)C2C1CC1CCCC12 | O=C1OCC2c3ccsc3CN12 | 195.243 | 48.546 | 2.1435 | 3 | 0 | 22 | 29.54 |
CNC1(CC1NC(=S)N(C)N)C=C | C=CC1(NC)CC1NC(=S)N(C)N | false | CCC1(CC)CC1CC(C)C(C)C | C1CC1 | 200.311 | 58.0768 | -0.4171 | 3 | 3 | 29 | 53.32 |
CC1=C(N)C2=C(S1)C(CO)C1CC21 | Cc1sc2c(c1N)C1CC1C2CO | false | CCC1C2CC2C2C(C)C(C)CC12 | c1cc2c(s1)CC1CC21 | 195.287 | 54.1432 | 1.83172 | 3 | 2 | 26 | 46.25 |
NC1=C(C=C)C2=C(COC3CC23)S1 | C=Cc1c(N)sc2c1C1CC1OC2 | false | CCC1C(C)CC2CCC3CC3C21 | c1cc2c(s1)COC1CC21 | 193.271 | 54.7574 | 2.3594 | 3 | 1 | 24 | 35.25 |
OC1C2OCC2C=C1S(=O)(=O)C=C | C=CS(=O)(=O)C1=CC2COC2C1O | false | CCC(C)(C)C1CC2CCC2C1C | C1=CC2COC2C1 | 202.231 | 46.4366 | -0.1819 | 4 | 1 | 23 | 63.6 |
CC12ON(C3C4C1N4CC23)C(N)=S | CC12ON(C(N)=S)C3C4C1N4CC32 | false | CC(C)C1CC2(C)C3CC4C(C13)C42 | C1C2C3NOC2C2C3N12 | 197.263 | 49.6744 | -0.6993 | 3 | 1 | 24 | 41.5 |
CC(C)N1C(=S)NNCC11CC1C | CC(C)N1C(=S)NNCC12CC2C | false | CC(C)C1C(C)CCCC12CC2C | S=C1NNCC2(CC2)N1 | 199.323 | 57.2234 | 0.8681 | 2 | 2 | 30 | 27.3 |
CC1C=CN=C(NCS1(=O)=O)C=O | CC1C=CN=C(C=O)NCS1(=O)=O | false | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)CC=CN=CNC1 | 202.235 | 49.0235 | -0.5385 | 5 | 1 | 23 | 75.6 |
CC(OC=O)S(=O)(=O)C(C)(C)C#N | CC(OC=O)S(=O)(=O)C(C)(C)C#N | true | CCCC(C)C(C)(C)C(C)(C)CC | 205.235 | 45.2228 | 0.22238 | 5 | 0 | 24 | 84.23 | |
CCC(=C(C)C1CO1)S(=O)(=O)C=O | CCC(=C(C)C1CO1)S(=O)(=O)C=O | true | CCC(C(C)C1CC1)C(C)(C)CC | C1CO1 | 204.247 | 48.4013 | 0.6742 | 4 | 0 | 25 | 63.74 |
CN=CN=C1NC2=C(O1)C(O)=CS2 | CN=CN=c1[nH]c2scc(O)c2o1 | false | CCCCC1CC2CCC(C)C2C1 | N=c1[nH]c2sccc2o1 | 197.219 | 50.0855 | 1.0868 | 4 | 2 | 20 | 73.88 |
COC1=CC=C(C)NS(=O)(=O)NC1 | COC1=CC=C(C)NS(=O)(=O)NC1 | true | CCC1CCC(C)CC(C)(C)CC1 | O=S1(=O)NC=CC=CCN1 | 204.251 | 48.9072 | -0.1419 | 3 | 2 | 25 | 67.43 |
CNC12CC1(C)S(=O)(=O)CC2OC | CNC12CC1(C)S(=O)(=O)CC2OC | true | CCC1CC(C)(C)C2(C)CC12CC | O=S1(=O)CCC2CC21 | 205.279 | 49.3965 | -0.4496 | 4 | 1 | 28 | 55.4 |
CC1(O)C2CNC3=C(Cl)C=CN3C12 | CC1(O)C2CNc3c(Cl)ccn3C21 | false | CC1CCC2C1CCC1C2C1(C)C | c1cc2n(c1)C1CC1CN2 | 198.653 | 51.0825 | 1.4889 | 3 | 2 | 24 | 37.19 |
S=C1NCCC2=CNC(C#C)=C2N1 | C#Cc1[nH]cc2c1NC(=S)NCC2 | false | CCC1CCC2CCCC(C)CC12 | S=C1NCCc2c[nH]cc2N1 | 191.259 | 56.6551 | 0.8385 | 1 | 3 | 22 | 39.85 |
CN1CCC2OC(C#CC1)S2(=O)=O | CN1CC#CC2OC(CC1)S2(=O)=O | false | CC1CCCC2CC(CC1)C2(C)C | O=S1(=O)C2C#CCNCCC1O2 | 201.247 | 47.4708 | -0.5775 | 4 | 0 | 24 | 46.61 |
CC12CNS(=O)(=O)C1=CN=CN2O | CC12CNS(=O)(=O)C1=CN=CN2O | true | CC1CCCC2C(C)(C)CCC12C | O=S1(=O)NCC2NC=NC=C21 | 203.223 | 45.528 | -0.7474 | 5 | 2 | 22 | 82 |
CN1CC2=C(NC1=S)C(=O)OC2=C | C=C1OC(=O)C2=C1CN(C)C(=S)N2 | false | CC1CC2C(C)CC(C)C2CC1C | C=C1OC(=O)C2=C1CNC(=S)N2 | 196.231 | 50.6217 | 0.1309 | 3 | 1 | 21 | 41.57 |
CN1N=CC=C(N)C(=O)CNC1=S | CN1N=CC=C(N)C(=O)CNC1=S | true | CC1CCCC(C)C(C)CCC1C | O=C1C=CC=NNC(=S)NC1 | 198.251 | 54.1331 | -0.7962 | 4 | 2 | 23 | 70.72 |
CNN=C(CC=C)C#CS(C)(=O)=O | C=CCC(C#CS(C)(=O)=O)=NNC | false | CCCC(CCC)CCC(C)(C)C | 200.263 | 53.9285 | 0.1434 | 4 | 1 | 25 | 58.53 | |
NN1CC(NC1=S)C#CC(=C)C=C | C=CC(=C)C#CC1CN(N)C(=S)N1 | false | CCC(C)CCC1CC(C)C(C)C1 | S=C1NCCN1 | 193.275 | 57.5281 | 0.1644 | 2 | 2 | 24 | 41.29 |
CC12CC1CNC(=S)N(N)C(=O)N2 | CC12CC1CNC(=S)N(N)C(=O)N2 | true | CC1CCC2CC2(C)CC(C)C1C | O=C1NC(=S)NCC2CC2N1 | 200.267 | 51.6708 | -0.4616 | 3 | 3 | 25 | 70.39 |
CC1C2CC1C(C2)C1=CC=C(C)S1 | Cc1ccc(C2CC3CC2C3C)s1 | false | CC1CCC(C2CC3CC2C3C)C1 | c1csc(C2CC3CC2C3)c1 | 192.327 | 57.175 | 3.81602 | 1 | 0 | 29 | 0 |
OC1C(CCC#N)N2SC(=O)C=C12 | N#CCCC1C(O)c2cc(=O)sn21 | false | CCCCC1C(C)C2CC(C)CC12 | O=c1cc2n(s1)CC2 | 196.231 | 47.4228 | 0.80168 | 5 | 1 | 21 | 66.02 |
ON=CNC(=S)N1C2C1C1CC2N1 | ON=CNC(=S)N1C2C3CC(N3)C21 | false | CCCCC(C)C1C2C3CC(C3)C12 | C1C2NC1C1NC21 | 198.251 | 50.7559 | -0.9247 | 4 | 3 | 23 | 59.66 |
CC12CCC=C1C1=C(CC2)C=NS1 | CC12CCC=C1c1sncc1CC2 | false | CC12CCCC1C1CCCC1CC2 | C1=C2c3sncc3CCC2CC1 | 191.299 | 55.753 | 3.2728 | 2 | 0 | 26 | 12.89 |
NC12CC(N3CC13)C1=C(C2)SN=N1 | NC12Cc3snnc3C(C1)N1CC12 | false | CC12CC3CCCC3C(C1)C1CC12 | C1c2snnc2C2CC1C1CN21 | 194.263 | 48.3834 | -0.0793 | 5 | 1 | 23 | 54.81 |
CCC1=C2SC(CO)=CN2C(=O)N1 | CCc1[nH]c(=O)n2cc(CO)sc12 | false | CCC1CC2C(C)CC(CC)C2C1 | O=c1[nH]cc2sccn12 | 198.247 | 51.1955 | 0.7438 | 4 | 2 | 23 | 57.5 |
CC12OC1CN(N)C(=S)NCC2O | CC12OC1CN(N)C(=S)NCC2O | true | CC1CCC(C)C2(C)CC2CC1C | S=C1NCCC2OC2CN1 | 203.267 | 50.7789 | -1.4314 | 4 | 3 | 26 | 74.05 |
ClC1=CN(NCC#C)C=C(Cl)C1=O | C#CCNn1cc(Cl)c(=O)c(Cl)c1 | false | CCCCC1CC(C)C(C)C(C)C1 | O=c1cc[nH]cc1 | 217.055 | 53.7827 | 1.3318 | 3 | 1 | 19 | 34.03 |
CCOC1=NNC2CNC2S1(=O)=O | CCOC1=NNC2CNC2S1(=O)=O | true | CCCC1CCC2CCC2C1(C)C | O=S1(=O)C=NNC2CNC21 | 205.239 | 46.6952 | -1.3902 | 6 | 2 | 24 | 79.79 |
CC1=C(C(C=N1)=NN=C)S(C)(=O)=O | C=NN=C1C=NC(C)=C1S(C)(=O)=O | false | CCCC1CCC(C)C1C(C)(C)C | N=C1C=CN=C1 | 199.235 | 53.0198 | 0.4035 | 5 | 0 | 22 | 71.22 |
O=C1C2(CN2)C2CCNC2S1(=O)=O | O=C1C2(CN2)C2CCNC2S1(=O)=O | true | CC1C(C)(C)C2CCCC2C12CC2 | O=C1C2(CN2)C2CCNC2S1(=O)=O | 202.235 | 44.5582 | -1.781 | 5 | 2 | 23 | 85.18 |
O=S(=O)(CC1=CC=C(C1)C#N)C#N | N#CC1=CC=C(CS(=O)(=O)C#N)C1 | false | CCC1CCC(CC(C)(C)CC)C1 | C1=CCC=C1 | 194.215 | 45.7958 | 0.66236 | 4 | 0 | 19 | 81.72 |
CC(=C)C1=C(SN=N1)C1CCC1N | C=C(C)c1nnsc1C1CCC1N | false | CC(C)C1CCCC1C1CCC1C | c1nnsc1C1CCC1 | 195.291 | 54.5674 | 1.7759 | 4 | 1 | 26 | 51.8 |
NCC=CN1C=C(Cl)C(=C1)N1CC1 | NCC=Cn1cc(Cl)c(N2CC2)c1 | false | CCCCC1CC(C)C(C2CC2)C1 | c1cc(N2CC2)c[nH]1 | 197.669 | 56.0394 | 1.3909 | 3 | 1 | 25 | 33.96 |
CCC(N1SN=NC1=NC)C(C)=C | C=C(C)C(CC)n1snnc1=NC | false | CCC1CCCC1C(CC)C(C)C | N=c1nns[nH]1 | 198.295 | 53.528 | 1.3973 | 5 | 0 | 27 | 43.07 |
ON1C(=S)NCC2=C1OCOCC2 | ON1C(=S)NCC2=C1OCOCC2 | true | CC1CCC2CCCCCC2C1C | S=C1NCC2=C(N1)OCOCC2 | 202.235 | 47.7732 | 0.1717 | 4 | 2 | 23 | 53.96 |
CC1C(C)C(=NO)S(=O)(=O)C1C#N | CC1C(=NO)S(=O)(=O)C(C#N)C1C | false | CCC1C(C)C(C)C(CC)C1(C)C | N=C1CCCS1(=O)=O | 202.235 | 45.8703 | 0.36688 | 5 | 1 | 23 | 90.52 |
O=C1C2ON=C3C2C1C1=NSC=C31 | O=C1C2ON=C3c4csnc4C1C32 | false | CC1C2CCC3C4CCCC4C1C23 | O=C1C2ON=C3c4csnc4C1C32 | 192.199 | 44.762 | 0.5421 | 5 | 0 | 17 | 51.55 |
CC1N(N(C=C)C(=O)C1=C)C(N)=S | C=CN1C(=O)C(=C)C(C)N1C(N)=S | false | CCC1C(C)C(C)C(C)C1C(C)C | C=C1CNNC1=O | 197.263 | 54.2694 | 0.3774 | 2 | 1 | 24 | 49.57 |
CS(=O)(=O)C=NN=C(CO)CC=C | C=CCC(CO)=NN=CS(C)(=O)=O | false | CCCC(CC)CCCC(C)(C)C | 204.251 | 52.6706 | -0.0163 | 5 | 1 | 25 | 79.09 | |
C#CCNCCCOC1=NN=CS1 | C#CCNCCCOc1nncs1 | false | CCCCCCCCC1CCCC1 | c1nncs1 | 197.263 | 51.7237 | 0.5298 | 5 | 1 | 24 | 47.04 |
CCC(CCC=O)N1N=CSC1=O | CCC(CCC=O)n1ncsc1=O | false | CCCCC(CC)C1CCCC1C | O=c1[nH]ncs1 | 200.263 | 51 | 1.235 | 5 | 0 | 25 | 51.96 |
CC1=CC=CNC(=N)CN1C(N)=S | CC1=CC=CNC(=N)CN1C(N)=S | true | CC1CCCCC(C)C(C(C)C)C1 | N=C1CNC=CC=CN1 | 196.279 | 57.2508 | 0.52997 | 2 | 3 | 25 | 65.14 |
CC1=CC2(C)C(=O)C1C1=C2C=NS1 | CC1=CC2(C)C(=O)C1c1sncc12 | false | CC1CC2(C)C(C)C1C1CCCC12 | O=C1C2C=CC1c1sncc12 | 191.255 | 50.971 | 2.027 | 3 | 0 | 22 | 29.96 |
CCC1=CN=C(N(C)C)C(Cl)=C1C | CCc1cnc(N(C)C)c(Cl)c1C | false | CCC1CCC(C(C)C)C(C)C1C | c1ccncc1 | 198.697 | 57.689 | 2.67182 | 2 | 0 | 28 | 16.13 |
COCC=CC#CC(C)S(N)(=O)=O | COCC=CC#CC(C)S(N)(=O)=O | true | CCCCCCCC(C)C(C)(C)C | 203.263 | 51.3612 | -0.1306 | 3 | 1 | 26 | 69.39 | |
CC=CC(O)CN(C)S(=O)(=O)C#C | C#CS(=O)(=O)N(C)CC(O)C=CC | false | CCCC(C)CC(C)C(C)(C)CC | 203.263 | 51.2036 | -0.2243 | 3 | 1 | 26 | 57.61 | |
S=C1NCC2COCC3OC2C3N1 | S=C1NCC2COCC3OC2C3N1 | true | CC1CCC2CCCC3CC2C3C1 | S=C1NCC2COCC3OC2C3N1 | 200.263 | 50.4944 | -0.7535 | 3 | 2 | 25 | 42.52 |
CC(=NCS(C)(=O)=O)N=C(N)C=O | CC(N=C(N)C=O)=NCS(C)(=O)=O | false | CCC(C)CC(C)CCC(C)(C)C | 205.239 | 50.5062 | -1.037 | 4 | 1 | 24 | 101.95 | |
CS(=O)(=O)C1=NC(=N)NC(C=C)=C1 | C=Cc1cc(S(C)(=O)=O)nc(=N)[nH]1 | false | CCC1CC(C)CC(C(C)(C)C)C1 | N=c1nccc[nH]1 | 199.235 | 47.6432 | -0.06433 | 4 | 2 | 22 | 86.67 |
COS(=O)(=O)C=C1NC2CC2C1N | COS(=O)(=O)C=C1NC2CC2C1N | true | CCC(C)(C)CC1CC2CC2C1C | C=C1CC2CC2N1 | 204.251 | 47.0179 | -0.877 | 5 | 2 | 25 | 81.42 |
C=CC1CC2=CN=C(CCCN1)S2 | C=CC1Cc2cnc(s2)CCCN1 | false | CCC1CCCCC2CCC(C1)C2 | c1nc2sc1CCNCCC2 | 194.303 | 56.1267 | 1.776 | 3 | 1 | 27 | 24.92 |
OC=C(C=O)C1=CC2=C(S1)N=NS2 | O=CC(=CO)c1cc2snnc2s1 | false | CCC(CC)C1CC2CCCC2C1 | c1cc2snnc2s1 | 212.255 | 51.9618 | 1.8506 | 6 | 1 | 17 | 63.08 |
CCS(=O)(=O)NC1(CN)COC1=O | CCS(=O)(=O)NC1(CN)COC1=O | true | CCC(C)(C)CC1(CC)CCC1C | O=C1CCO1 | 208.239 | 45.3409 | -1.82 | 5 | 2 | 25 | 98.49 |
OC12CC(ON(C=N)C=C1)S2(=O)=O | N=CN1C=CC2(O)CC(O1)S2(=O)=O | false | CCC1CCC2(C)CC(C1)C2(C)C | O=S1(=O)C2C=CNOC1C2 | 204.207 | 43.1223 | -0.81243 | 5 | 2 | 21 | 90.69 |
CCC1=C(CC(O)C(C)C)N=CS1 | CCc1scnc1CC(O)C(C)C | false | CCC1CCCC1CC(C)C(C)C | c1cscn1 | 199.319 | 56.0408 | 2.2649 | 3 | 1 | 30 | 33.12 |
CC1=C(C#C)C2=NC(=O)SN2N=C1 | C#Cc1c(C)cnn2sc(=O)nc12 | false | CCC1C(C)CCC2CC(C)CC21 | O=c1nc2cccnn2s1 | 191.215 | 49.806 | 0.44072 | 5 | 0 | 18 | 47.26 |
CN1CC1C1=C(Cl)C(Cl)=C(O)N1O | CN1CC1c1c(Cl)c(Cl)c(O)n1O | false | CC1CC1C1C(C)C(C)C(C)C1C | c1c[nH]c(C2CN2)c1 | 223.059 | 48.6723 | 1.7243 | 4 | 2 | 21 | 48.4 |
CC1OC2CS(=O)(=O)NC(CO)C12 | CC1OC2CS(=O)(=O)NC(CO)C12 | true | CCC1CC(C)(C)CC2CC(C)C12 | O=S1(=O)CC2OCC2CN1 | 207.251 | 45.6213 | -1.3162 | 4 | 2 | 26 | 75.63 |
C1CC1N1C=NC=C1C1=CSN=N1 | c1snnc1-c1cncn1C1CC1 | false | C1CCC(C2CCCC2C2CC2)C1 | c1snnc1-c1cncn1C1CC1 | 192.247 | 49.401 | 1.7365 | 5 | 0 | 21 | 43.6 |
NN=C1SC(O)=C2OC3(CC3)CN12 | NN=c1sc(O)c2n1CC1(CC1)O2 | false | CCC1CC(C)C2CC3(CC3)CC12 | N=c1scc2n1CC1(CC1)O2 | 199.235 | 46.3172 | -0.0454 | 6 | 2 | 22 | 72.77 |
CNN=C(NC(C)S(O)(=O)=O)C#C | C#CC(=NNC)NC(C)S(=O)(=O)O | false | CCCC(CC)CC(C)C(C)(C)C | 205.239 | 49.474 | -1.0241 | 4 | 3 | 24 | 90.79 | |
S=C1NN=C(C#C)C2C3CC3NN12 | C#CC1=NNC(=S)N2NC3CC3C12 | false | CCC1CCC(C)C2CC3CC3C12 | S=C1NN=CC2C3CC3NN12 | 192.247 | 52.6594 | -0.559 | 3 | 2 | 21 | 39.66 |
CC1=CN2C(CC=NN=C2S1)C=O | CC1=CN2C(=NN=CCC2C=O)S1 | false | CCC1CCCCC2CC(C)CC12 | C1=CN2CCC=NN=C2S1 | 195.247 | 53.583 | 1.2095 | 5 | 0 | 22 | 45.03 |
COC(CC1=C(Cl)C(N)=CS1)=CC | CC=C(Cc1scc(N)c1Cl)OC | false | CCC(CC)CC1CCC(C)C1C | c1ccsc1 | 217.721 | 58.2114 | 3.0764 | 3 | 1 | 25 | 35.25 |
OC1=CSC(=N1)N1C=CCNC1=S | Oc1csc(N2C=CCNC2=S)n1 | false | CC1CCC(C2CCCCC2C)C1 | S=C1NCC=CN1c1nccs1 | 213.287 | 55.9985 | 1.0569 | 4 | 2 | 20 | 48.39 |
C1NCC2N(CC=C1)C1=NSN=C21 | C1=CCN2c3nsnc3C2CNC1 | false | C1CCCC2C(CC1)C1CCCC21 | C1=CCN2c3nsnc3C2CNC1 | 194.263 | 52.0057 | 0.5586 | 5 | 1 | 23 | 41.05 |
ClC1=CNC2=C1N(CC2C#C)C=N | C#CC1CN(C=N)c2c(Cl)c[nH]c21 | false | CCC1CC(CC)C2C(C)CCC12 | c1cc2c([nH]1)CCN2 | 193.637 | 53.5064 | 1.81197 | 1 | 2 | 21 | 42.88 |
CCC1CCC2C1(CC)CS2(=O)=O | CCC1CCC2C1(CC)CS2(=O)=O | true | CCC1CCC2C(C)(C)CC12CC | O=S1(=O)CC2CCCC21 | 202.319 | 53.3138 | 1.9998 | 2 | 0 | 31 | 34.14 |
CN1OC(CN=C1)C1=CC(=O)SN1 | CN1C=NCC(c2cc(=O)s[nH]2)O1 | false | CC1CCCC(C2CCC(C)C2)C1 | O=c1cc(C2CN=CNO2)[nH]s1 | 199.235 | 49.8877 | 0.3828 | 5 | 1 | 22 | 57.69 |
CC(CC=O)(C=O)C1=CSC=C1O | CC(C=O)(CC=O)c1cscc1O | false | CCCC(C)(CC)C1CCCC1C | c1ccsc1 | 198.243 | 50.0808 | 1.4993 | 4 | 1 | 23 | 54.37 |
CCC1=COC2(CC2)C(O)S1(=O)=O | CCC1=COC2(CC2)C(O)S1(=O)=O | true | CCC1CCC2(CC2)C(C)C1(C)C | O=S1(=O)C=COC2(CC2)C1 | 204.247 | 46.3506 | 0.5338 | 4 | 1 | 25 | 63.6 |
CC1CNN=CCN(C)S(=O)(=O)O1 | CC1CNN=CCN(C)S(=O)(=O)O1 | true | CC1CCCCCC(C)C(C)(C)C1 | O=S1(=O)NCC=NNCCO1 | 207.255 | 48.5915 | -0.8429 | 5 | 1 | 26 | 71 |
ClC1=CN=NC2=C1NCC(=C)OC2 | C=C1CNc2c(Cl)cnnc2CO1 | false | CC1CCC2CCCC(C)C2CC1 | C=C1CNc2ccnnc2CO1 | 197.625 | 49.4607 | 1.5858 | 4 | 1 | 21 | 47.04 |
NC(=N)NS(=O)(=O)C#CCCC#C | C#CCCC#CS(=O)(=O)NC(=N)N | false | CCCCCCC(C)(C)CC(C)C | 199.235 | 49.8126 | -0.82643 | 3 | 3 | 22 | 96.04 | |
OC1=CSC(C2CC2NC=N)=C1Cl | N=CNC1CC1c1scc(O)c1Cl | false | CCCC1CC1C1CCC(C)C1C | c1csc(C2CC2)c1 | 216.693 | 54.0592 | 2.15967 | 3 | 3 | 22 | 56.11 |
O=S1(=O)CN2CC(O1)C2C#CC#C | C#CC#CC1C2CN1CS(=O)(=O)O2 | false | CCCCC1C2CC1CC(C)(C)C2 | O=S1(=O)CN2CC(C2)O1 | 197.215 | 45.7628 | -1.0067 | 4 | 0 | 20 | 46.61 |
CN1C(=O)SC2=C1N(CC2=C)C=N | C=C1CN(C=N)c2c1sc(=O)n2C | false | CCC1CC(C)C2CC(C)C(C)C12 | C=C1CNc2[nH]c(=O)sc21 | 195.247 | 54.7237 | 0.88707 | 4 | 1 | 22 | 49.09 |
OCS(=O)(=O)NN1CC1CC=NO | O=S(=O)(CO)NN1CC1CC=NO | false | CCCCC1CC1CC(C)(C)CC | C1CN1 | 209.227 | 44.5308 | -1.6951 | 6 | 3 | 24 | 102 |
COC1CC2(N)CNS(=O)(=O)NC12 | COC1CC2(N)CNS(=O)(=O)NC12 | true | CCC1CC2(C)CCC(C)(C)CC12 | O=S1(=O)NCC2CCC2N1 | 207.255 | 46.1786 | -2.0912 | 4 | 3 | 26 | 93.45 |
CC1(O)CC(C)(NS1(=O)=O)C=NO | CC1(C=NO)CC(C)(O)S(=O)(=O)N1 | false | CCCC1(C)CC(C)(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 208.239 | 45.9798 | -0.7633 | 5 | 3 | 25 | 98.99 |
CNCC1=CSC(=N1)S(=O)(=O)OC | CNCc1csc(S(=O)(=O)OC)n1 | false | CCCC1CCC(C(C)(C)CC)C1 | c1cscn1 | 222.291 | 49.0725 | 0.1976 | 6 | 1 | 23 | 68.29 |
CCC1ON2C(C(N)S2(=O)=O)C1N | CCC1ON2C(C1N)C(N)S2(=O)=O | false | CCC1CC2C(C1C)C(C)C2(C)C | O=S1(=O)CC2CCON21 | 207.255 | 45.6616 | -1.6637 | 5 | 2 | 26 | 98.65 |
C=C(C=O)C1=C(SC(=N1)C#N)C#C | C#Cc1sc(C#N)nc1C(=C)C=O | false | CCC1CC(CC)C(C(C)CC)C1 | c1cscn1 | 188.211 | 49.862 | 1.20818 | 4 | 0 | 17 | 53.75 |
CC1CN=C2SC=C(N12)C(=O)C=C | C=CC(=O)C1=CSC2=NCC(C)N12 | false | CCC(C)C1CCC2CCC(C)C21 | C1=CN2CCN=C2S1 | 194.259 | 54.481 | 1.3898 | 4 | 0 | 23 | 32.67 |
CN1N=C2CC(=C)CC2(O)S1(=O)=O | C=C1CC2=NN(C)S(=O)(=O)C2(O)C1 | false | CC1CC2CC(C)C(C)(C)C2(C)C1 | C=C1CC2=NNS(=O)(=O)C2C1 | 202.235 | 47.4416 | -0.3438 | 4 | 1 | 23 | 69.97 |
CNC(CC(N)=N)S(=O)(=O)CC=O | CNC(CC(=N)N)S(=O)(=O)CC=O | false | CCCC(C)(C)C(CC)CC(C)C | 207.255 | 49.2296 | -1.52833 | 5 | 3 | 26 | 113.11 |
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